smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(N)=O)C1=O	3430144	RCRLMEMGOWOMFH-CYBMUJFWSA-N	291.263	-0.332	0	40	CBAB	
CCOC(=O)c1cc([C@@H](O)[C@H](O)[C@H](O)CO)oc1C	4409185	ZSOHALOBQAWWQK-FBIMIBRVSA-N	274.269	-0.488	0	40	CBAB	
CC(=O)Nc1nonc1-c1nnc(SCC(N)=O)n1C	9878072	KORQMKCVIJTPBC-UHFFFAOYSA-N	297.300	-0.599	0	40	CBAB	
C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(N)=O	10518440	VGCDBGAHNIOYTN-SSDOTTSWSA-N	286.309	-0.390	0	40	CBAB	
O=c1c2ccccc2nnn1C[C@@H](O)CN1CCOCC1	28689993	UXZXOFIZZHDEGI-NSHDSACASA-N	290.323	-0.515	0	40	CBAB	
Cn1cc(I)c(=O)[nH]c1=O	32265545	VQCQTJWSCCBUFL-UHFFFAOYSA-N	252.011	-0.322	0	40	CBAB	
COCCn1nc(C(=O)N[C@H](C)COC)ccc1=O	40467822	NTIOSNMUDINWPO-SECBINFHSA-N	269.301	-0.346	0	40	CBAB	
CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2cnccn2)C1	40515947	RROATSSUPOYAFC-SNVBAGLBSA-N	298.368	-0.122	0	40	CBAB	
C[C@H](C(=O)NCCN1CCN(C)CC1)n1cncn1	45225676	HVKJFADHUDSTQL-LLVKDONJSA-N	266.349	-0.797	0	40	CBAB	
Cn1nccc1C(=O)NCCN1C(=O)CSC1=O	63506303	NGHHQCZCGBJBAD-UHFFFAOYSA-N	268.298	-0.155	0	40	CBAB	
Nc1c(Cl)cncc1S(=O)(=O)N1CCNCC1	72210780	QKWBCEHYZVGGSF-UHFFFAOYSA-N	276.749	-0.089	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2ccc(F)cc2)[C@H](C(N)=O)C1	72350928	BHFJQTMDYVUFND-LBPRGKRZSA-N	293.298	-0.016	0	40	CBAB	
COc1cccc(OC)c1C(=O)NC[C@@H](O)CO	90281010	CSPNAHMMGHUATR-MRVPVSSYSA-N	255.270	-0.213	0	40	CBAB	
C[C@@H](O)C[C@H]1CCCN1CCNS(C)(=O)=O	97020853	UYVLPBUEOQTRGA-NXEZZACHSA-N	250.364	-0.229	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NC[C@H]1CCOC1	106060279	NQXSGVYLCWSKMX-NXEZZACHSA-N	276.358	-0.437	0	40	CBAB	
CCCN(C#N)[C@@H]1N[C@@H](NCC)N[C@@H](NCC)N1	245231904	MQOBCUQEGLVDBB-URLYPYJESA-N	255.370	-0.968	0	40	CBAB	
O=C(O)c1ccc(NN[C@H]2CS(=O)(=O)C[C@H]2O)cc1	575421535	QZWWFRSVSRLUPX-VHSXEESVSA-N	286.309	-0.541	0	40	CBAB	
CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)[C@H](C)O	2040478	SFVVQRJOGUKCEG-QMPIGLIWSA-N	299.367	-0.327	0	40	CBAB	
O=C(NCCNC(=O)[C@H]1CCCO1)[C@H]1CCCO1	5898346	JHXDDBLEZRVTJW-NXEZZACHSA-N	256.302	-0.423	0	40	CBAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCOCC1	6360112	KNCIBNQUOBMICK-QWRGUYRKSA-N	278.308	-0.204	0	40	CBAB	
COCCNC(=O)Cc1csc(NS(C)(=O)=O)n1	12324142	YWUDDQDTDIJFOP-UHFFFAOYSA-N	293.370	-0.180	0	40	CBAB	
C[C@@H](Sc1nnnn1C1CC1)C(=O)NC(N)=O	12985396	LLVWJMLLFHGWKO-SCSAIBSYSA-N	256.291	-0.317	0	40	CBAB	
Cc1cnc(-n2nnc(C(=O)NCC(N)=O)c2C)s1	49032466	GRUKEGUFFLJWPM-UHFFFAOYSA-N	280.313	-0.444	0	40	CBAB	
O=C1NC(=O)[C@H](CCC(=O)N2CCSCC2)N1	49215456	GRHKMNQVZQNMDH-ZETCQYMHSA-N	257.315	-0.450	0	40	CBAB	
O=C(CN1CSCC1=O)N[C@@H]1CCCCNC1=O	58165892	MHOXLZBGAFFOPB-MRVPVSSYSA-N	271.342	-0.696	0	40	CBAB	
CC[C@@H]1CN(CC(=O)N[C@@H]2CCCCNC2=O)CCO1	69384317	DBFPRJZLOWUAPW-VXGBXAGGSA-N	283.372	-0.118	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)N(C)[C@@H]2CCNC2)C[C@@H](C)O1	71310450	MFZZFSLGMHAKAO-OUAUKWLOSA-N	277.390	-0.366	0	40	CBAB	
O=C(NCc1n[nH]c(=O)[nH]1)c1cccc(-n2cccn2)n1	84425333	AOOPLHOQHKRKGN-UHFFFAOYSA-N	285.267	-0.391	0	40	CBAB	
COCCNC(=O)[C@H](C)N(C)Cc1ncnn1C	95430727	OELOKADDVANUEY-VIFPVBQESA-N	255.322	-0.602	0	40	CBAB	
COC[C@@H](O)CN(C)c1ccc2nnc(C)n2n1	96429220	GKMKVOKXAUUQBO-VIFPVBQESA-N	251.290	-0.124	0	40	CBAB	
Cc1nc2[nH]c(CSc3nnnn3C)cc(=O)n2n1	100069658	GXNDCUIDWBTURA-UHFFFAOYSA-N	278.301	-0.458	0	40	CBAB	
COCCNC(=O)C(=O)NC[C@](C)(O)Cc1ccco1	206620185	CUOQJIVEMIDNGO-CYBMUJFWSA-N	284.312	-0.548	0	40	CBAB	
N=C(N)c1ccc(CNC(=O)[C@H]2CCC(=O)N2)cc1	242543530	KEAXYILJERDOCX-SNVBAGLBSA-N	260.297	-0.135	0	40	CBAB	
Cc1cc(N2C[C@@H](O)[C@H](NC(=O)c3c[nH]cn3)C2)ncn1	257236196	HBDSIIJNKVMNNR-GHMZBOCLSA-N	288.311	-0.512	0	40	CBAB	
COC(=O)[C@]12[C@H](C)[C@H](C[C@H](O)[C@@H]1O)O[C@H]2C(C)=O	257624610	XOZSSHRNIMMPOJ-JDTSRHHSSA-N	258.270	-0.736	0	40	CBAB	biogenic,in-vitro
CNC(=O)C[C@@]1(COC)CN(Cc2ncc[nH]2)CCO1	585276820	QWBPTAIRCXAGQE-ZDUSSCGKSA-N	282.344	-0.237	0	40	CBAB	
COCCNc1c(N)n(CC(C)C)c(=O)[nH]c1=O	3372713	YKINSBNYLJIUBX-UHFFFAOYSA-N	256.306	-0.167	0	40	CBAB	
COCCNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1	4510620	CRIYHQXGPNVMFI-UHFFFAOYSA-N	271.298	-0.219	0	40	CBAB	
C[C@H](O)CNC(=O)C(=O)NCc1ccc(F)cc1	9912098	YPCCJPQKTLGIBH-QMMMGPOBSA-N	254.261	-0.061	0	40	CBAB	
CC(=O)NCCNS(=O)(=O)c1cc(C(=O)O)cs1	13308475	PFVRKBQWOLZEPV-UHFFFAOYSA-N	292.338	-0.139	0	40	CBAB	
CCn1c(SC[C@H](C)O)nc2c1c(=O)n(C)c(=O)n2C	16839564	OEXLCMDXTYIOLF-ZETCQYMHSA-N	298.368	-0.074	0	40	CBAB	
COc1ccc(C(=O)N[C@H](CC(N)=O)C(=O)O)cc1	19074360	NUGMDZCFJLZWGK-SECBINFHSA-N	266.253	-0.246	0	40	CBAB	
Cn1c(SCC(N)=O)nnc1-c1ccc(=O)n(C)c1	23136402	BTLJPHARWREIHU-UHFFFAOYSA-N	279.325	-0.242	0	40	CBAB	
COCCCNC(=O)[C@H]1CCCN1S(C)(=O)=O	44893645	YMVHAXYDBUEVJA-SECBINFHSA-N	264.347	-0.437	0	40	CBAB	
COCCN(CCOC)C(=O)C1=NN(C)C(=O)CC1	53366231	BIAWUVPXIFQDOK-UHFFFAOYSA-N	271.317	-0.284	0	40	CBAB	
C1CN=C(NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)NC1	58393004	TXDJLBZOOKHFEN-OLZOCXBDSA-N	282.388	-0.337	0	40	CBAB	
NC(=O)c1cccc(CNC(=O)NCCCO)c1	60907097	OCIJZOQYTSIFOJ-UHFFFAOYSA-N	251.286	-0.033	0	40	CBAB	
COCCN1C[C@H](C(=O)N2CC[C@H](C(=O)O)C2)CC1=O	62118791	GJUFVMMJZOPNOC-VHSXEESVSA-N	284.312	-0.586	0	40	CBAB	
CCN1CCC[C@H]1CNC(=O)N[C@@H]1CCS(=O)(=O)C1	71913549	VGCYFAQXVZPUJX-MNOVXSKESA-N	289.401	-0.043	0	40	CBAB	
O=C1CCC(C(=O)N2CCC[C@H](n3cncn3)C2)=NN1	72234706	LJVORSBCNVXZTJ-VIFPVBQESA-N	276.300	-0.292	0	40	CBAB	
Cn1nccc1C(=O)NCC(=O)N1CCOCC1	96192306	MCFMRUOVOXIVJA-UHFFFAOYSA-N	252.274	-0.991	0	40	CBAB	
COC[C@H]1CN(C)C[C@@]12CCN(S(=O)(=O)N(C)C)C2	96209767	FKODVNFWHBKPLQ-VXGBXAGGSA-N	291.417	-0.307	0	40	CBAB	
COC[C@H]1CCS(=O)(=O)C12CN(S(C)(=O)=O)C2	247548329	VELNDESBDUXAKE-MRVPVSSYSA-N	283.371	-0.919	0	40	CBAB	
O=C1CO[C@@H]2CCN(C(=O)CCCc3cn[nH]c3)C[C@@H]2N1	257269592	MQPGAPOIKMFBAA-NWDGAFQWSA-N	292.339	-0.152	0	40	CBAB	
O=C(CCCn1cncn1)N1C[C@H](O)[C@]2(CCCO2)C1	257294401	QTYWNBPNQBBWRG-AAEUAGOBSA-N	280.328	-0.189	0	40	CBAB	
Cc1cncc(C(=O)N[C@@H]2CCS(=O)(=O)C2)n1	1888850467	ZXHNKINRKUQLEE-MRVPVSSYSA-N	255.299	-0.298	0	40	CBAB	
Cc1cc(N)c(NC[C@@H](O)[C@H](O)[C@H](O)CO)cc1C	395029	WHEAGFYACXWFAK-UPJWGTAASA-N	270.329	-0.627	0	40	CBAB	
COc1ccccc1CNC(=O)C(=O)NCCO	9994187	OQZYWFZAPCDYAN-UHFFFAOYSA-N	252.270	-0.580	0	40	CBAB	
C1CCN(c2nonc2-[n+]2nc3nonc3[nH]2)CC1	12363330	WHUVULCUBPDHLW-UHFFFAOYSA-N	263.241	-0.404	0	40	CBAB	
CCNC(=O)Cn1cnc2c(nnn2CC)c1=O	13531574	MEIXAFSAPZEBDW-UHFFFAOYSA-N	250.262	-0.856	0	40	CBAB	
Nc1nc(N2CCOCC2)nc2c1[C@H](C(=O)O)CC(=O)N2	13637545	GXWGPOYNLHQJAU-ZCFIWIBFSA-N	293.283	-0.594	0	40	CBAB	
OC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@H]1O	22054390	BFDDOTZWMOKUCD-FBSDJGSXSA-N	285.687	-0.304	0	40	CBAB	
CS(=O)(=O)NC[C@@H]1CCCCN1CC(=O)N1CCC1	26174913	DDWPCSHMHVFWFG-NSHDSACASA-N	289.401	-0.378	0	40	CBAB	
CC1=NN(C(=O)C(=O)N2N=C(C)C[C@@]2(C)O)[C@](C)(O)C1	59366451	MXXMUOWDDYMHQI-VXGBXAGGSA-N	282.300	-0.380	0	40	CBAB	
COCCN(CCN1CCOCC1)CC(=O)N(C)C	71912116	YONMIIASGJYNJA-UHFFFAOYSA-N	273.377	-0.645	0	40	CBAB	
CO[C@H]1CNC[C@@H]1NS(=O)(=O)CCOC(C)C	93666770	NQQFMDQJXRLGAS-UWVGGRQHSA-N	266.363	-0.682	0	40	CBAB	
COCc1cc(=O)n(C)c(N2CCC[C@H](N)C2)n1	96516810	SOGYMIHDXLGUIS-VIFPVBQESA-N	252.318	-0.146	0	40	CBAB	
NC(=O)CNC(=O)c1ccc(OC2CCOCC2)nc1	225711742	SVCHZWFEZZJOMC-UHFFFAOYSA-N	279.296	-0.146	0	40	CBAB	
Cc1ccc(C2=NN[C@H]([C@H](O)[C@H](O)[C@@H](O)CO)S2)cc1	248097820	OKAFFSMYYKLSPP-WGBDABJCSA-N	298.364	-0.606	0	40	CBAB	
CCCN(CC(=O)NC(=O)NCC)[C@@H]1CC(=O)N(C)C1=O	282515498	OYPKKJWWIXRRFI-SECBINFHSA-N	298.343	-0.699	0	40	CBAB	
COc1ccc(S(=O)(=O)N[C@H](CO)C(=O)O)cc1	2479808	XRKMSYJHCXTPKW-SECBINFHSA-N	275.282	-0.581	0	40	CBAB	
CN(CCO)CC(=O)NCC(C)(C)N1CCOCC1	11483795	OFNKEBFMAHFGSG-UHFFFAOYSA-N	273.377	-0.863	0	40	CBAB	
OC[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccccc2nc1O	16545160	PYXAXZHIDRQANX-MIMYLULJSA-N	266.253	-0.917	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C\C(=O)N[C@H](CO)CC(C)C	17042494	KULVANYRQXOALD-LWTINBJPSA-N	295.339	-0.092	0	40	CBAB	
CNC(=O)C(=O)NCC1CCN(CCOC)CC1	22999175	PATUYBCUTWLEBW-UHFFFAOYSA-N	257.334	-0.793	0	40	CBAB	
COCCNC(=O)CN1C(=O)N[C@@](C)(c2ccco2)C1=O	30343058	VAJCGJFOAZHGPQ-ZDUSSCGKSA-N	295.295	-0.191	0	40	CBAB	
C[C@H]1NC(=S)N(CCCNS(C)(=O)=O)C1=O	32778572	JRISVUSBLZUZGJ-ZCFIWIBFSA-N	265.360	-0.969	0	40	CBAB	
CN(C(=O)CCn1cccn1)[C@H]1CCS(=O)(=O)C1	44916814	PQKJHIYLFGZAMG-JTQLQIEISA-N	271.342	-0.081	0	40	CBAB	
CCO[C@@H](C)C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	65440805	NGIOVMJZVGAKDS-VHSXEESVSA-N	278.374	-0.048	0	40	CBAB	
COC[C@@](C)(O)CNC(=O)C(=O)NCc1ccc(F)cc1	70643994	DSTDDURLVWEGLG-AWEZNQCLSA-N	298.314	-0.045	0	40	CBAB	
CCc1ncc2c(n1)CN(CC(=O)N1CCNC1=O)CC2	71880370	HEOTYFDKTOZHJB-UHFFFAOYSA-N	289.339	-0.051	0	40	CBAB	
C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](C)N)CC1)C(=O)O	100777526	XDNHXMGTWKEKCL-YTWAJWBKSA-N	299.371	-0.155	0	40	CBAB	
CC(=O)N1CCN(C(C)=O)CC(C(=O)N(C)C)C1	257300673	RVGSRRHLIVHYKQ-UHFFFAOYSA-N	255.318	-0.599	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1O	257329665	XKXZAWSHXWKUFT-GHMZBOCLSA-N	268.338	-0.002	0	40	CBAB	
CCN1CC2(C1)CN(C(C)=O)C[C@@H]1C[C@@H](O)CN12	514289493	MNMGMJHFLMYQFB-NWDGAFQWSA-N	253.346	-0.642	0	40	CBAB	biogenic,in-vitro
NC(=O)[C@@]1(F)CCN(c2ncnc3[nH]cnc23)C1	1888849665	DUISFSIYPXYLSR-SNVBAGLBSA-N	250.237	-0.243	0	40	CBAB	
CCc1cccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	1448970	ORTPIKXHHPMDKT-HPCHECBXSA-N	284.308	-0.572	0	40	CBAB	
Nc1ncnc2c1cnn2[C@@H]1C[C@@H](O)[C@H](CO)O1	2558593	GQDCTRKQKKYCHJ-CSMHCCOUSA-N	251.246	-0.951	0	40	CBAB	
CSCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(N)=O	4902349	JBZDXPKQUXLRNK-XPUUQOCRSA-N	261.347	-0.766	0	40	CBAB	
C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(N)=O	8261478	WFPYOBBQWNVZBN-NKWVEPMBSA-N	257.319	-0.182	0	40	CBAB	
CC(=O)O[C@@H](CO[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])OC(C)=O	17249423	VDHBKMRVRUFBRO-OCAPTIKFSA-N	296.188	-0.734	0	40	CBAB	
O=C(NCCNCCO)c1c(O)[nH]c2ccccc2c1=O	19735200	VEEJIEHATOIVTE-UHFFFAOYSA-N	291.307	-0.455	0	40	CBAB	biogenic
O=C(COC(=O)C1CCC1)N[C@H]1CCS(=O)(=O)C1	21160617	UWXKOWBGRUJWJD-VIFPVBQESA-N	275.326	-0.367	0	40	CBAB	
O=S1(=O)CC[C@@H](NC(=S)OC[C@@H]2CO2)C1	40168244	NZTKFNYWLGBLHA-RQJHMYQMSA-N	251.329	-0.537	0	40	CBAB	
NC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2	41462540	OUUHWEVOQRTPSW-UHFFFAOYSA-N	286.309	-0.389	0	40	CBAB	
CCOC(=O)C1=C(CN(C)CCO)NC(=O)N[C@H]1CC	44875145	NIOPEJIZDDMQFG-VIFPVBQESA-N	285.344	-0.181	0	40	CBAB	
COc1ccnc(N2CCCN(CC(N)=O)CC2)n1	59985007	LSPUGCPDHIRYBV-UHFFFAOYSA-N	265.317	-0.517	0	40	CBAB	
C[C@]1(C(N)=O)CN(C(=O)CCCn2ccnc2)CCO1	72379767	UTULBSCRAJIJEF-CYBMUJFWSA-N	280.328	-0.234	0	40	CBAB	
C[C@H](O)[C@@H]1CCN(CC(=O)N[C@@H]2CCCCNC2=O)C1	96002370	JZAFAGHPQLMDCQ-QJPTWQEYSA-N	283.372	-0.526	0	40	CBAB	
CN1C[C@H]2CN(S(=O)(=O)c3cccnc3)C[C@@]2(F)C1=O	96205753	NHNQYTDJCGJEBZ-CABZTGNLSA-N	299.327	-0.118	0	40	CBAB	
O=C(Cn1nc2ccccn2c1=O)Nc1cnccn1	97145996	BZXKALPPUBGIHG-UHFFFAOYSA-N	270.252	-0.075	0	40	CBAB	
COC(=O)/C=c1\s/c(=C\C(=O)N2CCCCC2)[nH]c1=O	101393062	MTUUNHHAZJFIBI-XOHWUJONSA-N	296.348	-0.817	0	40	CBAB	
Cn1nc2c(c1CNC(=O)c1ccc(=O)[nH]n1)CCC2	225817657	KOXKWMVEZZSJKQ-UHFFFAOYSA-N	273.296	-0.078	0	40	CBAB	
CC(=O)N1CC2(CN(CC(C)C)C[C@H]3C[C@@H](O)CN32)C1	514289545	NVLGALYYJSSDCW-ZIAGYGMSSA-N	281.400	-0.006	0	40	CBAB	biogenic,in-vitro
CN(Cc1ncc[nH]1)c1nc2c(c(O)nc(=O)n2C)n1C	516836588	NDUBMGHKVKFIGS-UHFFFAOYSA-N	289.299	-0.268	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)[C@]2(C)CCCN2C)[C@@H]1O	585285335	BGSKNDUGAKETNZ-NMKXLXIOSA-N	286.372	-0.296	0	40	CBAB	
Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1	3869836	OLXZPDWKRNYJJZ-DSYKOEDSSA-N	251.246	-0.951	0	40	CBAB	in-vitro
CC1CCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)CC1	4495769	RYDOZWNRNJZFIL-UHFFFAOYSA-N	273.314	-0.516	0	40	CBAB	
COCCCNC(=O)C(=O)NCc1ccccn1	4797585	JRHIEQQAFBKSJN-UHFFFAOYSA-N	251.286	-0.150	0	40	CBAB	
CC1(C)O[C@H]2[C@@H](NC(=O)C(F)(F)F)[C@H](CO)O[C@@H]2O1	4983968	KQVNKVHOTHUJCR-ZTYPAOSTSA-N	285.218	-0.098	0	40	CBAB	
CN(C)CCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O	9302772	LRJRZLJDDOLRED-UHFFFAOYSA-N	290.323	-0.632	0	40	CBAB	
COCCNC(=O)NC(=O)CSc1cccc[n+]1[O-]	25865733	IQYFQJPSVNERRF-UHFFFAOYSA-N	285.325	-0.116	0	40	CBAB	
CS(=O)(=O)N1CCN(CCNC(=O)C2CCC2)CC1	48291009	PTXHTJBYMLYERS-UHFFFAOYSA-N	289.401	-0.520	0	40	CBAB	
Cc1ncncc1C(=O)N1CCO[C@@](C)(C(N)=O)C1	72378257	GDDMCRATXMSZLK-GFCCVEGCSA-N	264.285	-0.499	0	40	CBAB	
O=C(CNC(=O)c1cnccn1)NCCc1ccncc1	79478752	WMINWYBVPVKFTQ-UHFFFAOYSA-N	285.307	-0.040	0	40	CBAB	
CS(=O)(=O)NC[C@H]1Cn2nnc(-c3ccoc3)c2CO1	96069323	CWUVSQAKAIVCKD-VIFPVBQESA-N	298.324	-0.014	0	40	CBAB	
COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CO)cc1	218074617	KSEYSJHBMBXCDU-QJPTWQEYSA-N	271.338	-0.105	0	40	CBAB	
CCCN1C[C@@H](O)[C@](O)(CNC(=O)c2cscn2)C1	257329110	XIMFMIGYJBZZFJ-PWSUYJOCSA-N	285.369	-0.310	0	40	CBAB	
CN(C)S(=O)(=O)N1CC[C@@H](Oc2ncc(F)cn2)C1	407947115	AGNPVKCYADEYCP-SECBINFHSA-N	290.320	-0.125	0	40	CBAB	
CO[C@]12[C@H](O)[C@H](C)OC(=O)[C@@H]1[C@@H]1CCC(=O)[C@H]1[C@H]2O	1772591831	REGAIZFNMBKZNR-OFYZOXTLSA-N	270.281	-0.736	0	40	CBAB	
O=C([C@H]1CN(c2ncncc2F)CCO1)N1CCOCC1	1888850383	WZBGZVVBMJLYOO-LLVKDONJSA-N	296.302	-0.320	0	40	CBAB	
NC(=O)CNS(=O)(=O)c1cccc(C(=O)O)c1	4206902	OPIMWHAHDWKFAP-UHFFFAOYSA-N	258.255	-0.852	0	40	CBAB	
C[C@H]1CC(=O)N=C(SCC(=O)NC[C@@H](C)O)N1	6199790	ONHFKZLERUCGJA-NKWVEPMBSA-N	259.331	-0.519	0	40	CBAB	
Cc1ccc2c(NC(=O)C(=O)NCCCO)n[nH]c2n1	13693210	PEBRIKYNOHBAFS-UHFFFAOYSA-N	277.284	-0.297	0	40	CBAB	
NC(=O)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O	13957353	WODMYRXQOKLOCG-UHFFFAOYSA-N	261.237	-0.611	0	40	CBAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc[nH]c1=O	23027325	IBFTYXRZSHRDJA-SSDOTTSWSA-N	256.283	-0.708	0	40	CBAB	
O=C(CNC[C@H]1CCCO1)N[C@H]1CCS(=O)(=O)C1	36724828	UYGHIYQRLPKUBX-VHSXEESVSA-N	276.358	-0.942	0	40	CBAB	
O=C(O)c1cccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)n1	36756701	ZRVDSIVQKSNGIO-SSDOTTSWSA-N	284.293	-0.303	0	40	CBAB	
CC(=O)N[C@@H]1CCCN([C@H](C)C(=O)N2CCOCC2)C1	108182400	AMXYVLIPGBJOFE-DGCLKSJQSA-N	283.372	-0.166	0	40	CBAB	
C[C@H]1NCCn2cc(CC(=O)N3CCOCC3)nc21	247959723	NRKZHOXRRBPTFJ-SNVBAGLBSA-N	264.329	-0.051	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2ccnn2C)Cc2ccnn21	248057404	SXBPKLHTWIAHGG-LLVKDONJSA-N	288.311	-0.440	0	40	CBAB	
CCN1CCC(N2CCOC[C@@](O)(CC(=O)NC)C2)CC1	585280201	ZWMQNDLNZHPXJJ-OAHLLOKOSA-N	299.415	-0.330	0	40	CBAB	
C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	3869312	XGYIMTFOTBMPFP-PERBPWGJSA-N	251.246	-0.952	0	40	CBAB	biogenic,in-vitro
C[C@@H](C(=O)N1CCOCC1)[C@H]1SC(=O)NC1=O	4316930	IZMUMBFIBIIFSV-RNFRBKRXSA-N	258.299	-0.167	0	40	CBAB	
O=C(C[C@H](NCCOCCO)C(=O)O)Nc1cccnc1	4330011	OPBVDOREWYWKAM-NSHDSACASA-N	297.311	-0.538	0	40	CBAB	
CO[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]cnc32)[C@@H]1O	4963088	AOZLMQFOLODHRC-FCKMSMMTSA-N	298.324	-0.246	0	40	CBAB	
Cc1cc2[nH]c(=O)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C	5066594	HDHILHFVIVDQCB-LOWDOPEQSA-N	294.307	-0.442	0	40	CBAB	
CC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO	12232179	XVVXEFWQKHCKRP-UHFFFAOYSA-N	267.289	-0.764	0	40	CBAB	
CN(C)c1ncc(CN2CCO[C@](C)(C(N)=O)C2)cn1	19746859	HPPHGYKVTCJYCP-ZDUSSCGKSA-N	279.344	-0.381	0	40	CBAB	
Cc1c2ncn(CC(=O)NC(C)C)c(=O)c2nn1C	32647280	AHJDLWRQBZUYKJ-UHFFFAOYSA-N	263.301	-0.037	0	40	CBAB	
CC(=O)c1ccc(S(=O)(=O)N(C)CC(N)=O)cc1	36800943	MFPUXBYBYFVXPC-UHFFFAOYSA-N	270.310	-0.005	0	40	CBAB	
C[C@H]1CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)CO1	46214254	KOAZLKMMDHLHJY-BDAKNGLRSA-N	264.347	-0.486	0	40	CBAB	
Cn1ccc(C(=O)NC2CCS(=O)(=O)CC2)cc1=O	95952532	QUFDWIWDNMYTQV-UHFFFAOYSA-N	284.337	-0.308	0	40	CBAB	
CN(C)CCN1CCO[C@H]2CN(C(=O)N(C)C)C[C@H]21	96054316	LZDLIVHFNTXTIA-NEPJUHHUSA-N	270.377	-0.385	0	40	CBAB	
O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)c1cnco1	257227557	FPWYYKSYPZMIPM-CKYFFXLPSA-N	281.312	-0.372	0	40	CBAB	
CO[C@@H]1CCN(CC(=O)NC2CCC2)C[C@H]1CC(N)=O	585278490	SWEYFOCZHKQJJD-ZYHUDNBSSA-N	283.372	-0.133	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC2CCN(C)CC2)[C@@H]1O	616566795	HLXVFIDNCYVGQR-RTXFEEFZSA-N	258.362	-0.308	0	40	CBAB	
Cc1cncc(C(=O)N[C@H]2CCS(=O)(=O)C2)n1	1888850468	ZXHNKINRKUQLEE-QMMMGPOBSA-N	255.299	-0.298	0	40	CBAB	
O=C1N[C@H]2C(=C[C@@H](O)[C@H](O)[C@@H]2O)c2cc3c(cc21)OCO3	1581121	YYDLFVZOIDOGSO-ZJNJWXDTSA-N	291.259	-0.993	0	40	CBAB	
NCCCO[C@H]1CO[C@H]2[C@H](OCCCN)CO[C@H]12	4792210	XFDLDISETPZLMX-IWDIQUIJSA-N	260.334	-0.748	0	40	CBAB	
CNS(=O)(=O)c1ccc(C(=O)N2CCN(C)CC2)o1	35597413	XWMAKQJJIJIAHD-UHFFFAOYSA-N	287.341	-0.425	0	40	CBAB	
COCCn1nc(C(=O)N2CCOC[C@H]2C)ccc1=O	44915489	MOJILXSCOVXMFF-SNVBAGLBSA-N	281.312	-0.249	0	40	CBAB	
O=C(CN1CCCC[C@H]1Cn1cncn1)N1CCNC1=O	71876188	HIXBRXFTXWHSCR-NSHDSACASA-N	292.343	-0.316	0	40	CBAB	
CCn1cc(S(=O)(=O)N2CC(CO)C2)nc1C	91488238	FLHVSIVPJPSUKA-UHFFFAOYSA-N	259.331	-0.176	0	40	CBAB	
O=C1CNC(=O)N1CCN1CC[C@H](CN2CCOCC2)C1	95401500	YZHDZKDPWSAPKB-LBPRGKRZSA-N	296.371	-0.808	0	40	CBAB	
CN1CCN(Cc2ncc[nH]2)C[C@H](C(=O)N(C)C)C1	257281750	OQVURMCWOOCYEQ-LLVKDONJSA-N	265.361	-0.139	0	40	CBAB	
COc1cccc(NC(=O)C(=O)NC[C@@]2(O)CCOC2)c1	339147945	HXDHPOKAVPXVGX-AWEZNQCLSA-N	294.307	-0.099	0	40	CBAB	
O=C1CN(C2CN(C(=O)c3cc(C4CC4)on3)C2)CCN1	1146922637	FQBWJDCCANNXPF-UHFFFAOYSA-N	290.323	-0.192	0	40	CBAB	
COc1ccc(S(=O)(=O)n2nnnc2N(C)C)cc1	1387314	PPTMAQVREWJZDP-UHFFFAOYSA-N	283.313	-0.015	0	40	CBAB	
CCOC(=O)[C@@]1(O)CS[C@@](O)(C(=O)OCC)CS1	1721727	HEPGDTBVAQJAOL-NXEZZACHSA-N	296.366	-0.030	0	40	CBAB	
O=C(O)Cn1c(=O)c(F)cn([C@@H]2CCCO2)c1=O	4218796	XPFDWZAZTFWOQS-ZETCQYMHSA-N	258.205	-0.457	0	40	CBAB	
Cn1c(N2CCC(C(=O)O)CC2)cc(=O)n(C)c1=O	13362693	UEKRFMCBHVPZPW-UHFFFAOYSA-N	267.285	-0.615	0	40	CBAB	
CCn1cncc1C(=O)N1CCO[C@](C)(C(=O)NC)C1	19746959	JZKUILDWOILICJ-ZDUSSCGKSA-N	280.328	-0.120	0	40	CBAB	
O=C(NCCNCCO)c1c(O)c2c([nH]c1=O)CCCC2	19939790	NBMJDPNFLWEYEM-UHFFFAOYSA-N	295.339	-0.729	0	40	CBAB	biogenic
NCCCCCCN1C(=O)N[C@@H]2CS(=O)(=O)C[C@H]21	40167828	VYGIGXBEOSNAOD-NXEZZACHSA-N	275.374	-0.304	0	40	CBAB	
C[C@H](Cn1cccn1)NC(=O)[C@@H]1CCS(=O)(=O)C1	42367757	HJKWFVHUYUSTBR-NXEZZACHSA-N	271.342	-0.178	0	40	CBAB	
O=C(CN1CCCC1=O)NC[C@@H]1CCS(=O)(=O)C1	44720445	HAKHTPJUJARKEI-VIFPVBQESA-N	274.342	-0.840	0	40	CBAB	
CCC(CO)(CO)NC(=O)C(=O)Nc1cccnc1OC	44901014	LCIURHINHIHEHD-UHFFFAOYSA-N	297.311	-0.722	0	40	CBAB	
O=S(=O)(NC[C@@H]1CCN(C2CC2)C1)N1CCOCC1	44935862	MHDOPOTXQOKHRV-NSHDSACASA-N	289.401	-0.363	0	40	CBAB	
CC(=O)NCCNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1	48411722	ULRLILAAFMLSHW-DTORHVGOSA-N	279.362	-0.934	0	40	CBAB	
CC(=O)N1CCO[C@@H]2CN(S(=O)(=O)C3CC3)C[C@@H]2C1	96108065	NADVMDLSANHNDZ-CMPLNLGQSA-N	288.369	-0.342	0	40	CBAB	
COCC(=O)Nc1nc2[nH]c(C)c(Cl)c(=O)n2n1	100650747	OSSCABMBPSQWEU-UHFFFAOYSA-N	271.664	-0.036	0	40	CBAB	
COc1ncc(NC(=O)[C@@H]2CCCN2)cc1C(N)=O	178848984	YFZKHFAYRZATSP-VIFPVBQESA-N	264.285	-0.120	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CN	218132988	CRJMXHAJWOXCEO-WOPDTQHZSA-N	284.337	-0.418	0	40	CBAB	
O=C(O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)NC[C@@H]1CCCO1	225675404	WTXGQSXRJUJEMT-GEVSDDDWSA-N	267.281	-0.064	0	40	CBAB	
C[C@@]1(C(=O)N2CCOCC2)CC(c2cnc(N)nc2)=NO1	226083341	CQLDABZMNDLHEP-ZDUSSCGKSA-N	291.311	-0.199	0	40	CBAB	
O=C(CNC[C@@H]1COC[C@@H](O)[C@H]1O)NCc1ccccc1	585286601	MVIUPTDNPVSVHT-NFAWXSAZSA-N	294.351	-0.739	0	40	CBAB	
CC1(C)NC(=O)N(CN2C(=O)NC(C)(C)C2=O)C1=O	114849	OJJXFRXEHGWPFW-UHFFFAOYSA-N	268.273	-0.395	0	40	CBAB	
CNC(=O)NC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O	4469319	GELTXBOTLPVFLI-UHFFFAOYSA-N	296.327	-0.057	0	40	CBAB	
CC(C)CNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	4938777	ZCUGNGCFVONUBB-UHFFFAOYSA-N	293.327	-0.794	0	40	CBAB	
OC[C@@H]1O[C@H](n2cnc3ccccc32)[C@@H](O)[C@@H]1O	5542410	VQJDOEMQZNKEMJ-USZNOCQGSA-N	250.254	-0.352	0	40	CBAB	
CCN(CC)C(=O)C(=O)N1CCC(C(N)=O)CC1	6948129	WJRPJEGOMOWYPC-UHFFFAOYSA-N	255.318	-0.421	0	40	CBAB	
Cn1c(=O)[nH]c(=O)c2c(C(=O)O)c3c(nc21)CCC3	11567458	MZPASJOGSZLYFZ-UHFFFAOYSA-N	261.237	-0.191	0	40	CBAB	biogenic
C[C@H](O)C[C@@H]1CCCN1CCNS(C)(=O)=O	97020849	UYVLPBUEOQTRGA-UWVGGRQHSA-N	250.364	-0.229	0	40	CBAB	
Cn1c(=O)c2ccc([C@H]3CCNC3)nc2n(C)c1=O	257198046	RHNFZIGXEQYZQJ-QMMMGPOBSA-N	260.297	-0.291	0	40	CBAB	
O=C(Cn1cccn1)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257250750	JNWLVTUGSOTZBJ-YRGRVCCFSA-N	294.355	-0.777	0	40	CBAB	
Cc1ncncc1C(=O)N(C)[C@@H]1CC[C@@H](O)[C@@H]1O	257293895	QRQGOLHFILACOA-GMTAPVOTSA-N	251.286	-0.259	0	40	CBAB	
CNC(=O)CC[C@]1(OC)CCCN(C(=O)CN)C1	585275805	JTUWHXVZEHLFFF-GFCCVEGCSA-N	257.334	-0.521	0	40	CBAB	
Cc1noc(CN2CCO[C@@H](C(=O)NC3CC3)C2)n1	1889077229	QGLOSHRZQYCJKI-SNVBAGLBSA-N	266.301	-0.143	0	40	CBAB	
CC(=O)c1ccc(OC[C@@H](O)CN(CCO)CCO)cc1	2684791	NFGXLANQDINFQD-AWEZNQCLSA-N	297.351	-0.085	0	40	CBAB	
CCn1c(SCC(N)=O)nnc1-c1nonc1N	4511120	XRYMKCGHGBSVFI-UHFFFAOYSA-N	269.290	-0.492	0	40	CBAB	
OC[C@@H]1O[C@@H]2[C@H](NC(=S)N2c2ccccc2)[C@H](O)[C@@H]1O	4825163	OPEHEXKYECGVRI-MTVMDMGHSA-N	296.348	-0.811	0	40	CBAB	
O=C(Cn1[nH]c(=O)ccc1=O)Nc1nnc(C2CC2)s1	8392046	IDVBOEWMWJOTKP-UHFFFAOYSA-N	293.308	-0.096	0	40	CBAB	
COCCNC(=O)CNC(=O)c1ccc2c(c1)OCO2	12905987	IOCVQYUKFOFCHB-UHFFFAOYSA-N	280.280	-0.092	0	40	CBAB	
CN(C(=O)Cn1ccc(=O)[nH]c1=O)C1CCCC1	12951452	IWSGCISUDWYMTM-UHFFFAOYSA-N	251.286	-0.062	0	40	CBAB	
O=C(C[C@@H](C(=O)O)N1CCNCC1)Nc1cccnc1	22593044	INISGFSUBYWORD-NSHDSACASA-N	278.312	-0.231	0	40	CBAB	
O=C(Nc1cn[nH]c1)C1=CC=CN2CCS(=O)(=O)N=C12	44915246	UUGJHHXUCTXRIK-UHFFFAOYSA-N	293.308	-0.154	0	40	CBAB	
C[C@H](NC[C@@H]1CN(C)CCO1)C(=O)NCC(F)(F)F	69513782	LQTKATFPCLSJQL-DTWKUNHWSA-N	283.294	-0.026	0	40	CBAB	
C[C@@H](O)CN1CCN(Cc2nnnn2C2CC2)C[C@H]1C	71864455	CCEVOKBMWJNUBV-GHMZBOCLSA-N	280.376	-0.105	0	40	CBAB	
COCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1c[nH]cn1	96081249	YEIKMQGVRKNBEJ-QWRGUYRKSA-N	278.312	-0.129	0	40	CBAB	
CCc1nnc2n1C[C@@H](NC(=O)[C@@H]1COCCO1)CC2	97198424	PHXRCXQDTDIEFW-UWVGGRQHSA-N	280.328	-0.313	0	40	CBAB	
COC(=O)C12[C@@H]3C=C[C@H](O3)C1(C(=O)OC)[C@H]1C=C[C@H]2O1	100970951	GLEMMZWXHHUZFE-ZHVMKKQWSA-N	278.260	-0.020	0	40	CBAB	
O=C1CC[C@@H](N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)C(=O)N1	102737183	JLSYBBGILZNNSO-YBSMEWOOSA-N	274.276	-0.401	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CC[C@@H](n3nccn3)C2)cn1	253471465	CRNUEZQOEHYATO-SECBINFHSA-N	282.329	-0.353	0	40	CBAB	
CCn1cc(C(=O)N2CCO[C@](C)(C(=O)NC)C2)cn1	257242341	ICAHLWCAEVRGBM-ZDUSSCGKSA-N	280.328	-0.120	0	40	CBAB	
CN(C)[C@@H]1CN(C(=O)Cn2nc3ccccc3n2)C[C@H]1O	257326967	WZHNGJOPEWYXND-CHWSQXEVSA-N	289.339	-0.435	0	40	CBAB	
NC(=O)C[C@H](NC(=O)Cc1ccccc1)C(=O)O	399855	OXZNUVREVMKPPC-VIFPVBQESA-N	250.254	-0.326	0	40	CBAB	
O=C(NCC(O)CNC(=O)C(F)(F)F)C(F)(F)F	1618082	XGJMDMQAOYCRLK-UHFFFAOYSA-N	282.140	-0.296	0	40	CBAB	
COC(=O)c1nonc1NCNc1nonc1C(=O)OC	2029414	IREGHKWCQOJNKV-UHFFFAOYSA-N	298.215	-0.493	0	40	CBAB	
CCOC(=O)[C@](O)(NC(=O)NC(C)=O)C(F)(F)F	3137998	COZBHAQXUWSMIC-SSDOTTSWSA-N	272.179	-0.354	0	40	CBAB	
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	4294785	HLRQJAXOZIIORA-ISCDUZKHSA-N	281.264	-0.584	0	40	CBAB	
CNC(=O)NC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O	4308819	FLCGUSBRQWOALL-AMIZOPFISA-N	296.327	-0.057	0	40	CBAB	
O=C(N[C@H]1CCS(=O)(=O)C1)OCCCCO	5612949	VCNFQBOVLWBCDQ-QMMMGPOBSA-N	251.304	-0.328	0	40	CBAB	
C[C@@H]1C[C@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C(=O)O1	12559212	CWDOUXVEBZLVPM-RQJHMYQMSA-N	278.268	-0.690	0	40	CBAB	
COC(=O)[C@H]1C(O)[C@H](C(=O)OC)[C@@H](C)N(C)[C@H]1C	31689313	BMQASILGIDNWMH-QWIPYHCPSA-N	259.302	-0.352	0	40	CBAB	in-vitro
Cc1noc(C)c1S(=O)(=O)NCCn1ncccc1=O	38488156	SZVCEORBUFMXKS-UHFFFAOYSA-N	298.324	-0.173	0	40	CBAB	
CS(=O)(=O)NCCN1CCCC[C@@H]1CCO	69249729	VLYUVISFIHVVPF-SNVBAGLBSA-N	250.364	-0.228	0	40	CBAB	
CCN1CCN(C(=O)[C@@H](C)N(C)CC(=O)N(C)C)CC1	72701306	ZCFFEQDGUDVTQP-GFCCVEGCSA-N	284.404	-0.441	0	40	CBAB	
CC1(C)[C@H]2OCC[C@H]2[C@H]1NCCNS(C)(=O)=O	85631056	VWAICUAYXWOZPS-AEJSXWLSSA-N	262.375	-0.061	0	40	CBAB	
O=C1NC[C@H](C(=O)NCc2ccc(N3CCCC3)nc2)N1	89794228	DWHHKVQSWJWSRT-LLVKDONJSA-N	289.339	-0.021	0	40	CBAB	
CN1CCN(S(=O)(=O)c2ccc[nH]c2=O)CC1	96511719	AANRJQJQEYJWPB-UHFFFAOYSA-N	257.315	-0.689	0	40	CBAB	
O=C(O)CC[C@@H]1CCN(S(=O)(=O)N2CCOCC2)C1	134435563	QQGWVFDAOIBMEX-SNVBAGLBSA-N	292.357	-0.250	0	40	CBAB	
CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)[C@@H](C)O	2013138	SFVVQRJOGUKCEG-IKVITTDRSA-N	299.367	-0.327	0	40	CBAB	
CC(C)C(=O)Nc1ccn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)n1	4556565	PDTIVAGPIHEWDX-QXEWZRGKSA-N	297.311	-0.522	0	40	CBAB	
CCNCC(=O)Nc1ccc(S(N)(=O)=O)cc1	6949411	VZKZZTMFYSBTBI-UHFFFAOYSA-N	257.315	-0.118	0	40	CBAB	
CCCn1nnc(N2C[C@@H](C(=O)OCC)CC2=O)n1	45887953	KXECBMHIWZKWCX-QMMMGPOBSA-N	267.289	-0.001	0	40	CBAB	
O=C1CN(C(=O)CNc2ccc3c(c2)C(=O)NC3)CCN1	57859654	POAKDBXYGVSYPP-UHFFFAOYSA-N	288.307	-0.700	0	40	CBAB	
O=S1(=O)CC[C@@H](CNC[C@H]2CNc3ccnn3C2)C1	58325213	RXDZSQSJSNFFDU-QWRGUYRKSA-N	284.385	-0.051	0	40	CBAB	
COc1c(CNCC(=O)N2CCN(C)CC2)c(C)nn1C	69442881	KZTDXOFORWMNRC-UHFFFAOYSA-N	295.387	-0.399	0	40	CBAB	
COCCN1CCN([C@H](C)C(=O)NC[C@@H]2CCCO2)CC1	71886878	HCKAVOMESBEJOE-KGLIPLIRSA-N	299.415	-0.066	0	40	CBAB	
CN1CCC(NC[C@]2(CO)C[C@H](O)[C@H](O)C2)CC1	107430808	VVTOFDPELUVSDP-CLLJXQQHSA-N	258.362	-0.836	0	40	CBAB	biogenic,in-vitro
O=C1CNC(=O)N1C1CCN(S(=O)(=O)C2CC2)CC1	253473153	RUHPFVZLOXKMPX-UHFFFAOYSA-N	287.341	-0.505	0	40	CBAB	
Cn1cnnc1C1(C)CCN([C@@H]2COC[C@@H]2O)CC1	257293716	QQVXIEOEQIMNRW-MNOVXSKESA-N	266.345	-0.072	0	40	CBAB	
CS(=O)(=O)N1CC[C@@H]2CN(C(=O)C3CC(O)C3)C[C@@H]21	1565548189	ZCQLCBDZWMLQOB-SFXRXQKFSA-N	288.369	-0.750	0	40	CBAB	
CC(C)n1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	265496	USHGDNVZKSOSAK-UHFFFAOYSA-N	292.343	-0.586	0	40	CBAB	biogenic
O=C(O)C[C@H](C[S@](=O)CP(=O)(O)O)C(=O)O	5502262	ZSUMMIONAWKOPK-SOQXXWAFSA-N	274.187	-0.954	0	40	CBAB	
Cc1nccn1CCNC(=O)C(=O)Nc1ccon1	38717100	AYFLDPNQBBAWIH-UHFFFAOYSA-N	263.257	-0.066	0	40	CBAB	
CN1N=C(C(=O)NC[C@H]2CCS(=O)(=O)C2)CCC1=O	44908478	GYNKDAUYMLEWCG-MRVPVSSYSA-N	287.341	-0.855	0	40	CBAB	
CCOC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	48868100	GJRJRYOFBRHLMV-UHFFFAOYSA-N	263.253	-0.191	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CC[C@H](n3nccn3)C2)cn1	253471466	CRNUEZQOEHYATO-VIFPVBQESA-N	282.329	-0.353	0	40	CBAB	
C[C@H]1CCNC(=O)[C@@H]1NC(=O)NCCc1cnccn1	332687368	OUOIGCZEZCZHCT-GXSJLCMTSA-N	277.328	-0.157	0	40	CBAB	
NS(=O)(=O)c1ccc(CCC(=O)NCCO)cc1	408587517	DJIIXZXCSDFXMX-UHFFFAOYSA-N	272.326	-0.625	0	40	CBAB	
O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1ncccn1	575420723	JSKMIIGCOYEBDP-NKWVEPMBSA-N	254.271	-0.828	0	40	CBAB	
CO[C@H]1[C@H](CNC(=O)c2ncc[nH]2)COC[C@H]1OC	643585607	UPYNZPLTQWDBHK-BBBLOLIVSA-N	269.301	-0.184	0	40	CBAB	
O=C1COC2(CCN(C(=O)C3(F)CC3)CC2)CN1	1565544227	BMNBOIGXVIPMPE-UHFFFAOYSA-N	256.277	-0.004	0	40	CBAB	
CNc1nc2c(N)ncnc2n1[C@@H]1C[C@@H](O)[C@H](CO)O1	4775785	QPKHFQHVYJMSQB-VQVTYTSYSA-N	280.288	-0.909	0	40	CBAB	
Cn1c(=O)c2c(nc(OC[C@H]3CCCO3)n2C)n(C)c1=O	8627295	TXZUJEILOMLKDJ-MRVPVSSYSA-N	294.311	-0.472	0	40	CBAB	
Nc1nc(Oc2ccc(O)nn2)nc(N2CCOCC2)n1	16887204	QBKKEHKQRQJSCL-UHFFFAOYSA-N	291.271	-0.422	0	40	CBAB	
C[C@@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)CCO1	24149511	PLTWNRCGZJUMOZ-SECBINFHSA-N	253.302	-0.695	0	40	CBAB	
Nc1nccnc1C(=O)N1CCN(c2cnccn2)CC1	32893683	PBDMWAZVWXTWFK-UHFFFAOYSA-N	285.311	-0.189	0	40	CBAB	
O=C(CN1CCOCC1)N[C@H]1CCCCNC1=O	40513620	KECUWKJWAFZKBX-JTQLQIEISA-N	255.318	-0.897	0	40	CBAB	
CC(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1	48009762	CWVCLSGXGIVEOJ-UHFFFAOYSA-N	272.330	-0.727	0	40	CBAB	
COCCNC(=O)[C@H]1CCCCN1S(C)(=O)=O	65541876	SGMVMIIOCXOGFT-SECBINFHSA-N	264.347	-0.437	0	40	CBAB	
CCS(=O)(=O)N1CCN(C[C@@H](O)C2CC2)CC1	85466966	MVIQASKZBLULPF-LLVKDONJSA-N	262.375	-0.275	0	40	CBAB	
CN1CC(=O)N(CCCN2CCOCC2)C1=S	95218152	PYKFLFLKSOIJKT-UHFFFAOYSA-N	257.359	-0.232	0	40	CBAB	
Cn1c(N2CCSCC2)nc2c(c1=O)CNCC2	96516466	GUHGECZWNIISSL-UHFFFAOYSA-N	266.370	-0.021	0	40	CBAB	
CC(C)(C)C(=O)NCC(=O)N1CCOC[C@@H]1CC(=O)O	129357594	RANOOIWUVPDZSR-VIFPVBQESA-N	286.328	-0.149	0	40	CBAB	
CNC(=O)CCc1cncc([C@@H]2CNCCO2)n1	205673564	ZIEWKKZJTIOHPQ-NSHDSACASA-N	250.302	-0.184	0	40	CBAB	
CN(C)C[C@]1(O)CCN(S(=O)(=O)c2cn[nH]c2)C1	257271483	MYNWCKLHRMQKKN-SNVBAGLBSA-N	274.346	-0.903	0	40	CBAB	
CC(=O)N1CCN(CC2CCOCC2)C[C@@H](C(N)=O)C1	607853850	CPULJDVGWZAOHS-CYBMUJFWSA-N	283.372	-0.321	0	40	CBAB	
Cn1c(=O)[nH]c(=O)c2[nH]c(NCCCn3ccnc3)nc21	1865821	VRZBFQIQVLEXKS-UHFFFAOYSA-N	289.299	-0.351	0	40	CBAB	biogenic
CC(C)NC(=O)Cn1cc(Br)c(=O)[nH]c1=O	9606431	HPPZDRRCKSMDSA-UHFFFAOYSA-N	290.117	-0.176	0	40	CBAB	
CCNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	14960607	RNLZVUVMQXRIHF-QXFUBDJGSA-N	255.274	-0.684	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)N2CCCNCC2)[C@H](C)CO1	35787727	LOLBZRMGYXBWJT-GHMZBOCLSA-N	277.390	-0.364	0	40	CBAB	
CCNC(=O)NC(=O)Cn1c(-c2cnccn2)noc1=O	58290073	ONKXWENRTYVTEW-UHFFFAOYSA-N	292.255	-0.861	0	40	CBAB	
O=C(O)COc1ccc(CNCCNCCO)cc1	62716803	VFAZCCSIKDQONA-UHFFFAOYSA-N	268.313	-0.179	0	40	CBAB	
C[C@H]1CNC(C(C2=NC[C@H](C)N2)C2=NC[C@H](C)N2)=N1	68604452	JZMBRHQYWRTVLL-CIUDSAMLSA-N	262.361	-0.227	0	40	CBAB	
CC[C@@H]1CN(S(=O)(=O)N2CCOCC2)CCO1	69464373	ACGMRBCTNCXJNX-SNVBAGLBSA-N	264.347	-0.326	0	40	CBAB	
NC(=O)CN1CCN(C[C@H](O)COc2ccccc2)CC1	69843409	QABALBRQVAEODL-ZDUSSCGKSA-N	293.367	-0.471	0	40	CBAB	
NC(=O)[C@@H](c1ccc(F)cc1)N1CCN(CCO)CC1	71793312	ARUBIBQHAYTJBR-CYBMUJFWSA-N	281.331	-0.038	0	40	CBAB	
CNC(=O)[C@@H]1CN(c2ncccn2)CCN1C(C)=O	72365976	WYXBKKYLSVHINB-JTQLQIEISA-N	263.301	-0.740	0	40	CBAB	
CN(CC1CCN(CCO)CC1)[C@H]1CCOC1=O	78777032	MXUJATWEDOMGQU-LBPRGKRZSA-N	256.346	-0.062	0	40	CBAB	
COCC(=O)N[C@@H]1CN(CCC(F)(F)F)C[C@H]1O	257228279	FTGYHGMZSNSALE-HTQZYQBOSA-N	270.251	-0.254	0	40	CBAB	
COc1ccccc1C(=O)N1CCN(C)[C@H](C(N)=O)C1	257306030	SSOZYNZFXABABR-NSHDSACASA-N	277.324	-0.063	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)COc2ccccc2)CCN1C	257325573	WTODMJIIFWGMPO-CYBMUJFWSA-N	291.351	-0.046	0	40	CBAB	
COc1ncc(CNC[C@@H]2COC[C@@H](OC)[C@H]2O)cn1	643585394	FXYVSXWWPWQWKC-UTUOFQBUSA-N	283.328	-0.403	0	40	CBAB	
O=C(NCc1ncccc1O)[C@@H]1CN2CCCN1CC2	684350970	ZWHXVYCHOVOWKV-LBPRGKRZSA-N	276.340	-0.207	0	40	CBAB	
O[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O	3843090	FOLRUCXBTYDAQK-DZDPUUJWSA-N	268.265	-0.460	0	40	CBAB	
C[C@@H](Sc1nnnn1C[C@@H]1CCCO1)C(N)=O	8261476	WFPYOBBQWNVZBN-RQJHMYQMSA-N	257.319	-0.182	0	40	CBAB	
CNC(=O)NC(=O)CN1CCN(C(=O)c2ccoc2)CC1	27468294	PCUYAWWDTPTPKQ-UHFFFAOYSA-N	294.311	-0.507	0	40	CBAB	
Cn1c(=O)c2c(ncn2Cc2cccnc2)n(C)c1=O	27775784	PZEFIRCTLINIPM-UHFFFAOYSA-N	271.280	-0.123	0	40	CBAB	
C[C@H](CNC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)O	54310779	KVLCBSOYFYKOFI-SFYZADRCSA-N	278.330	-0.753	0	40	CBAB	
C[C@H](O)CN1CCN(C(=O)COCC2CC2)CC1	69870659	QVNMZKJNOYCGJW-NSHDSACASA-N	256.346	-0.062	0	40	CBAB	
NC(=O)[C@@H]1CCCN1Cc1oc(CO)cc(=O)c1O	70666212	DPMBUMVWDXSCMH-QMMMGPOBSA-N	268.269	-0.713	0	40	CBAB	biogenic
CC(C)c1cc(C(=O)N[C@@H]2CCNC[C@H]2O)n(C)n1	77459932	CSDSDDSZSIITJC-BXKDBHETSA-N	266.345	-0.004	0	40	CBAB	
COCCN(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1C	78898983	IKBLERNYMFSQDX-UWVGGRQHSA-N	265.379	-0.651	0	40	CBAB	
C[C@H](Cn1cncn1)NC(=O)[C@@H]1CCN(C)C(=O)C1	95954472	JIMNZQJHJNMIPX-NXEZZACHSA-N	265.317	-0.349	0	40	CBAB	
O=C1C[C@H]2[C@H](CCN2C(=O)c2csnn2)N1CCO	96081279	ODDGZBQAZZEWPH-IUCAKERBSA-N	282.325	-0.654	0	40	CBAB	
C[C@H]1[C@@H]2[C@@H](N(C)C(=O)N1CO)N(CO)C(=O)N(C)[C@@H]2C	102677889	YFGYRKNSBLEYRT-RGOKHQFPSA-N	286.332	-0.660	0	40	CBAB	
COCCc1nnc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)s1	107867212	AJNRHMGKYIZVTD-UHFFFAOYSA-N	297.296	-0.644	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CC(Cn3ccnn3)C2)cn1	585385827	HUZUSOZJJPCTQG-UHFFFAOYSA-N	282.329	-0.668	0	40	CBAB	
CN1C[C@H]2CN(C(=O)c3ccon3)CC[C@@H]2OCC1=O	2037984385	ZGDMLZNQWSBWHY-ONGXEEELSA-N	279.296	-0.006	0	40	CBAB	
OC[C@@H]1O[C@H](Oc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@H]1O	897512	XVARCVCWNFACQC-HPCHECBXSA-N	295.291	-0.653	0	40	CBAB	
O=C1CN([C@@H](Cc2ccccc2)C(=O)O)CC(=O)N1	16675878	ISOITVOMWIJLHA-JTQLQIEISA-N	262.265	-0.359	0	40	CBAB	
Cc1cccc(NC(=O)C(=O)NCCN2CCOCC2)n1	23972524	HPCSZVIRXMORDL-UHFFFAOYSA-N	292.339	-0.223	0	40	CBAB	
COC(=O)[C@@H]1CCC(=O)N1C1=N[C@@H](C(=O)OC)CC1	31830049	DWAVYBBZNVKVJT-SFYZADRCSA-N	268.269	-0.116	0	40	CBAB	
COc1ccc(C(=O)N2CCN(CCO)CC2)cn1	35187929	QDEPYBYTWFHEJN-UHFFFAOYSA-N	265.313	-0.160	0	40	CBAB	
CNS(=O)(=O)c1ccc(C(=O)N2CCC(O)CC2)o1	35597523	DJMSSPLYZBUUMZ-UHFFFAOYSA-N	288.325	-0.215	0	40	CBAB	
COCCc1noc([C@H](N)CCS(C)(=O)=O)n1	42436189	WQRJKKZYQGGURN-SSDOTTSWSA-N	263.319	-0.307	0	40	CBAB	
COC(=O)[C@@H]1CC(=O)N(CCCN2CCOCC2)C1	45958439	DPQNBTFZMMSUCH-LLVKDONJSA-N	270.329	-0.270	0	40	CBAB	
O=C(Cn1c(-c2ncccn2)noc1=O)N1CCOCC1	58289976	VNPRKWQPQIDPPY-UHFFFAOYSA-N	291.267	-0.848	0	40	CBAB	
OCCN1CCN(C[C@H](O)COCc2ccco2)CC1	68049541	IIMPLHMODLVOOD-ZDUSSCGKSA-N	284.356	-0.233	0	40	CBAB	
CC(=O)N1CCC[C@H](C(=O)N2CCN(C[C@@H](C)O)CC2)C1	78777021	OLQRUQFKGZQXJR-OCCSQVGLSA-N	297.399	-0.230	0	40	CBAB	
Cn1ccnc1CN1CCCn2nnc(CO)c2C1	96084330	MGUFJXLZDBXKGP-UHFFFAOYSA-N	262.317	-0.090	0	40	CBAB	
O=C(C[C@H]1NC(=O)NC1=O)Nc1nnc(C2CC2)s1	97922818	GQUGQRDXHJTOAB-RXMQYKEDSA-N	281.297	-0.048	0	40	CBAB	
CCOC(=O)/C(Sc1n[nH]c(=O)[nH]c1=O)=C(/C)O	100283524	QTCRRSZQVNDFQE-SNAWJCMRSA-N	273.270	-0.097	0	40	CBAB	
CN(C)CCNC(=O)CCC(=O)NC[C@@H]1CCCO1	199429011	IJMSBVSAHJNRAR-NSHDSACASA-N	271.361	-0.260	0	40	CBAB	
NC(=O)C1CCN(Cc2ncc(C(=O)O)cn2)CC1	217344439	ZCAHXJCLLHTMQN-UHFFFAOYSA-N	264.285	-0.128	0	40	CBAB	
Cn1nccc1CCC(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O	257231560	GHGIQBHSYRDIDP-NQBHXWOUSA-N	267.329	-0.257	0	40	CBAB	
CN1CCN(c2ccncn2)C[C@H](C(=O)N(C)C)C1	257329595	XKRLZXHCEGATLL-LLVKDONJSA-N	263.345	-0.067	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)CC2CC2)C1	257339468	ZBVXUUYHZZNBDT-GFCCVEGCSA-N	281.356	-0.161	0	40	CBAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)C3CC(F)C3)C2)CN1C	575404543	NMYBPWSRBYTOSL-ILDUYXDCSA-N	299.346	-0.608	0	40	CBAB	
O=C(c1cc[nH]n1)N1CCn2cc(Cn3cncn3)nc2C1	1565549227	RZTGOVJHTIVDLR-UHFFFAOYSA-N	298.310	-0.098	0	40	CBAB	
Cn1c(=O)c2[nH]c([C@@H]3CC[C@H](O)C3)nc2n(C)c1=O	1402649	BSXJPPYQFWUPLM-RQJHMYQMSA-N	264.285	-0.411	0	40	CBAB	
O=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1cccs1	3883205	GPQQYSLEPAAZBE-RNFRBKRXSA-N	277.323	-0.043	0	40	CBAB	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@]2(O)[C@@H](O)[C@@H]1O	4776210	GHORKSQKOQVZGB-VZKILSJISA-N	298.291	-0.486	0	40	CBAB	
OC[C@@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H]1O	5542406	VQJDOEMQZNKEMJ-IRCOFANPSA-N	250.254	-0.352	0	40	CBAB	
COc1ccc(C(=O)CC2(O)C(=O)NC(=O)NC2=O)cc1	9420321	NYMLUNFPRGMRNW-UHFFFAOYSA-N	292.247	-0.635	0	40	CBAB	
NC(=O)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1	36357386	BAEQBGOWJIKEAS-UHFFFAOYSA-N	283.309	-0.350	0	40	CBAB	
COC(=O)c1oc(CN2CCN(CC(N)=O)CC2)cc1C	46855759	GOPBDMJFYLFYAB-UHFFFAOYSA-N	295.339	-0.022	0	40	CBAB	
CCS(=O)(=O)Nc1ccc(-n2nnc(C(N)=O)n2)cc1	70999603	QUBSIJCKKHPNCC-UHFFFAOYSA-N	296.312	-0.477	0	40	CBAB	
CCOCc1nnc(Cn2cc(C)c(=O)[nH]c2=O)o1	72120043	YTQGQQCUOWGBFY-UHFFFAOYSA-N	266.257	-0.187	0	40	CBAB	
O=C1CN(C(=O)c2cccnc2)CCN1C[C@@H]1CO1	95097850	BDRCDEDYTXADRM-LLVKDONJSA-N	261.281	-0.235	0	40	CBAB	
CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2S(=O)(=O)N(C)C)O1	96065329	HUFGGJMYZOHLQR-BBBLOLIVSA-N	291.373	-0.839	0	40	CBAB	
CNC(=O)CO[C@@H]1CO[C@]2(CCN(C(=O)COC)C2)C1	96072317	MBWBYZGPDOCXSD-GXFFZTMASA-N	286.328	-0.845	0	40	CBAB	
CS(=O)(=O)[C@@H]1CCN(S(=O)(=O)C2CC2)C1	96365166	KMLNOZQGFDKUAS-MRVPVSSYSA-N	253.345	-0.403	0	40	CBAB	
COCc1cn(C[C@H]2OC[C@H](O)[C@H]2N(C)C)nn1	1549159138	BVLBNJPVLSONNN-HBNTYKKESA-N	256.306	-0.886	0	40	CBAB	
COC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1N	1588931	OOBMRHFHDUCJSO-UHFFFAOYSA-N	297.296	-0.717	0	40	CBAB	
CNC(=S)[C@H](N)CCC[C@@H]1NC(=S)N(C)C1=O	1611599	PYRDZQPETYCAGE-RQJHMYQMSA-N	274.415	-0.254	0	40	CBAB	
O=C(NC(=S)N(CCO)CCO)c1ccccc1	4506923	AHPOCUVTEUTPAN-UHFFFAOYSA-N	268.338	-0.012	0	40	CBAB	
O=C(NCCO)C(=O)NC[C@H]1COC2(CCCCC2)O1	5350600	KLYNMJOEHDCHJF-JTQLQIEISA-N	286.328	-0.713	0	40	CBAB	
Cc1n[nH]c(C)c1S(=O)(=O)N1CCO[C@@H](CN)C1	11887623	HZIFYVCZIKEJCM-VIFPVBQESA-N	274.346	-0.625	0	40	CBAB	
CCOC(=O)C1CCN([C@H](C)C(=O)NC(N)=O)CC1	15487437	RTCCGXNPQQHOLV-MRVPVSSYSA-N	271.317	-0.155	0	40	CBAB	
CCn1c(SCCO)nc2c1c(=O)n(C)c(=O)n2C	16839560	VAVBQKJJYAYNTH-UHFFFAOYSA-N	284.341	-0.462	0	40	CBAB	
COCCn1nc(C(=O)N(C)CC(=O)O)ccc1=O	37438357	FEKWGEAHODYTTH-UHFFFAOYSA-N	269.257	-0.954	0	40	CBAB	
C[C@@H](CN(C)C(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)O	42699279	VUZQHBRMLBKLLK-DTWKUNHWSA-N	292.357	-0.411	0	40	CBAB	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCCO)cc1	59501716	IMGKHCHHVRNJKD-UHFFFAOYSA-N	298.320	-0.389	0	40	CBAB	
O=C(c1cn(C2CCNCC2)nn1)N1CCOCC1	71215239	OJERLZJMGDQUIZ-UHFFFAOYSA-N	265.317	-0.325	0	40	CBAB	
CCS(=O)(=O)N1CCCC[C@@H]1C(=O)N[C@@H](C)C(=O)O	72265565	CJWSSJWFWPXUAE-DTWKUNHWSA-N	292.357	-0.220	0	40	CBAB	
C[C@H]1CN(C(=O)CN2C(=O)CN(C)C2=O)C[C@H]1N(C)C	76051668	QTIFNGFUJILFOR-VHSXEESVSA-N	282.344	-0.711	0	40	CBAB	
CN(C)S(=O)(=O)N1CCn2nc3c(c2C1)CCC3	253471668	DXFMZGDZDALHCM-UHFFFAOYSA-N	270.358	-0.006	0	40	CBAB	
CCN1CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C1	257232769	GMIJXLYFFBUKQG-JTQLQIEISA-N	277.390	-0.712	0	40	CBAB	
CCOC(=O)[C@H](C(N)=O)c1snnc1C(=O)OC	1416912	OGIVRUCIYWLJNI-BYPYZUCNSA-N	273.270	-0.543	0	40	CBAB	
CCOC(=O)[C@@H](C(=O)OC)[C@@H]1CCS(=O)(=O)C1	2193914	URXAXCGKSSTNHR-HTQZYQBOSA-N	264.299	-0.227	0	40	CBAB	
O=C1CCN(C(=O)CSC(=S)N2CCOCC2)N1	3209873	MHVGVZXYGRZXIF-UHFFFAOYSA-N	289.382	-0.400	0	40	CBAB	
O=C(O)c1cc2nsnc2cc1[C@H](O)[C@H](O)C(=O)O	5670202	XZANKAXKIVBGOZ-YUMQZZPRSA-N	284.249	-0.132	0	40	CBAB	
CCNC(=O)NC(=O)CN1CCC[C@H]1C(=O)N(C)C	27566357	PMXXSIKGWITQGJ-VIFPVBQESA-N	270.333	-0.615	0	40	CBAB	
C[C@H](Cn1cccn1)NC(=O)CC[C@@H]1NC(=O)NC1=O	42501496	ZHTMBHWJBJNDOW-BDAKNGLRSA-N	279.300	-0.624	0	40	CBAB	
C[C@@H](CNC(=O)Cn1ccccc1=O)N1CCOCC1	46269070	WEGWAOYUJARHPO-LBPRGKRZSA-N	279.340	-0.315	0	40	CBAB	
CCN1CCN(C(=O)Nc2cnn(CC(N)=O)c2)CC1	65492930	MTASCTHDKRZHIY-UHFFFAOYSA-N	280.332	-0.462	0	40	CBAB	
COC(=O)c1cccc(C(=O)N[C@H]2CCN(C)C2=O)n1	72291581	LGLYHKGJEJWMIS-VIFPVBQESA-N	277.280	-0.171	0	40	CBAB	
CSC[C@@](C)(O)CNC(=O)C(=O)NC[C@H]1CCCO1	75157348	LKNKUNBYCYJREQ-SKDRFNHKSA-N	290.385	-0.488	0	40	CBAB	
Cn1cccc(S(=O)(=O)N2CCC(N)CC2)c1=O	96516502	OEJYGIJGUFHLLM-UHFFFAOYSA-N	271.342	-0.503	0	40	CBAB	
CN1C(=O)C(C(=O)NCc2cccnc2)C(=O)N(C)C1=O	101817872	KOIBGGDCRHUSQG-UHFFFAOYSA-N	290.279	-0.636	0	40	CBAB	
O=C(O)CN(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O	575421861	SBPROZDKNFBGJH-VXGBXAGGSA-N	299.348	-0.269	0	40	CBAB	
CNC(=O)CC[C@]1(O)CCCN(C(=O)Cn2cccn2)C1	585276133	MIUBGMQBFHMVOQ-CQSZACIVSA-N	294.355	-0.237	0	40	CBAB	
Cn1nc(N2CCN(CCn3nccn3)CC2)ccc1=O	2086871607	FZFNIDVYYKZFDW-UHFFFAOYSA-N	289.343	-0.806	0	40	CBAB	
Cn1c(N)c(C(=O)c2ccccc2)c(=O)n(C)c1=O	339370	JGBATMBLVOPHCU-UHFFFAOYSA-N	259.265	-0.103	0	40	CBAB	
C[C@@H]1CN(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C[C@@H](C)O1	542117	AQOIRISSGBDTGO-HTQZYQBOSA-N	293.327	-0.426	0	40	CBAB	biogenic
CNC(=O)CN(CC(=O)NC)C(=O)c1ccccc1	3152060	RAWPIROOHWNSDF-UHFFFAOYSA-N	263.297	-0.379	0	40	CBAB	
CNC(=O)C(=O)NC[C@@H]1COC2(CCCCC2)O1	5351607	BCGCKOBSNOOIIS-SECBINFHSA-N	256.302	-0.076	0	40	CBAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(N)=O	10518437	VGCDBGAHNIOYTN-ZETCQYMHSA-N	286.309	-0.390	0	40	CBAB	
CNC(=O)[C@H]1CCCN(C(=O)c2ccc(=O)[nH]c2)C1	14030296	PAQXRZJLUSASCH-JTQLQIEISA-N	263.297	-0.027	0	40	CBAB	
CC[C@@H]1CN(C(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)CCO1	30852019	VUSIUSUQXIUSFH-SNVBAGLBSA-N	295.339	-0.058	0	40	CBAB	
CC1(C)[C@@H](C(=O)N2CCN(CCO)CC2)[C@H]1C(=O)O	34926345	AODQYMOBHVHVCZ-ZJUUUORDSA-N	270.329	-0.520	0	40	CBAB	
Cc1cc(CN(C)C(=O)C[C@@H]2NC(=O)NC2=O)no1	42400893	PCIFXJLODOKUFR-QMMMGPOBSA-N	266.257	-0.460	0	40	CBAB	
O=C(CCn1cncn1)NC[C@@H]1CCS(=O)(=O)C1	44723901	DVGDUKWTIANAJU-VIFPVBQESA-N	272.330	-0.781	0	40	CBAB	
Cc1nc(S(=O)(=O)N(C)[C@@H]2CCNC2)cn1C	50252960	HXDQJOJAQRAIAW-SECBINFHSA-N	258.347	-0.289	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)CCN2CCCC2=O)CC1	69950945	SETPUMZPEFXTMK-CYBMUJFWSA-N	297.399	-0.086	0	40	CBAB	
CCS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](C)C(=O)O	72265566	CJWSSJWFWPXUAE-IUCAKERBSA-N	292.357	-0.220	0	40	CBAB	
CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CS(C)(=O)=O	96041415	RYPKHMBVQCMTKJ-IQJOONFLSA-N	277.342	-0.564	0	40	CBAB	
NC(=O)CN1[C@@H]2CC[C@@H]1CC(NC(=O)C1CC1)C2	100433753	MMIFSIWKVQVSSH-GHMZBOCLSA-N	251.330	-0.007	0	40	CBAB	
CCCCN1C(=O)[C@@H]2C(C(=O)OCC)=NN[C@H]2C1=O	101023272	YXZHJOOXNVZNML-JGVFFNPUSA-N	267.285	-0.338	0	40	CBAB	
COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C(=O)O)cc1	218075279	FTFCFTFZQAOMAP-CKYFFXLPSA-N	285.321	-0.012	0	40	CBAB	
C[C@@H]1O[C@H](NCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	245238609	WEASWRDFMRNHED-JDCLNJACSA-N	267.325	-0.354	0	40	CBAB	
CC(=O)N1CCO[C@@](C)(C(=O)NCc2nc(C)no2)C1	257344088	ZVSRXKFTKJYWRY-GFCCVEGCSA-N	282.300	-0.368	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)C(C)(C)OC)[C@@H]1O	643585500	QKBCGNQPCCKJMB-BBBLOLIVSA-N	261.318	-0.450	0	40	CBAB	
Cc1ccc(C(=O)NCC(=O)OCC(=O)NC(N)=O)cc1	5752434	GUIFUQIMTPDZRS-UHFFFAOYSA-N	293.279	-0.537	0	40	CBAB	
NC(=O)CN1CCC[C@@H](C(=O)N2CCOCC2)C1	9980701	VPDMXPVCFLSJIN-SNVBAGLBSA-N	255.318	-0.958	0	40	CBAB	
Cn1c(=O)c2[nH]c(=O)cc(C(F)(F)F)c2n(C)c1=O	12336525	DMTVWBHUOAKNSL-UHFFFAOYSA-N	275.186	-0.056	0	40	CBAB	
NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C(=O)O)o1	20593458	HCAJMQKQMSCITK-ZCFIWIBFSA-N	288.281	-0.384	0	40	CBAB	
COc1ccc(N)cc1S(=O)(=O)NCCCO	37382995	IVUXRFJBUDPGBX-UHFFFAOYSA-N	260.315	-0.062	0	40	CBAB	
CC(C)OCCS(=O)(=O)N1CCN(CC(=O)O)CC1	93297644	YEYQDOUZYXEWFC-UHFFFAOYSA-N	294.373	-0.557	0	40	CBAB	
Cc1nnc(NC(=O)CCc2nnc(O)[nH]c2=O)s1	94993117	DBKJRDQSFFJCRW-UHFFFAOYSA-N	282.285	-0.398	0	40	CBAB	
O=C1C[C@@H]2[C@H](CCN2C(=O)c2csnn2)N1CCO	96081281	ODDGZBQAZZEWPH-DTWKUNHWSA-N	282.325	-0.654	0	40	CBAB	
O=C([C@H]1CCc2n[nH]c(=O)cc2C1)N1CCOCC1	96531449	PENGDJQJJQJQTG-VIFPVBQESA-N	263.297	-0.266	0	40	CBAB	
NC(=O)[C@H]1CN(C(=O)C2(N)CCCCC2)CCO1	97228788	IWCBARUHGHXNCX-SECBINFHSA-N	255.318	-0.639	0	40	CBAB	
CSCC[C@H](NC(N)=O)C(=O)N1CCN(C)C[C@@H]1C	107582108	AAIREPRIYSAABE-UWVGGRQHSA-N	288.417	-0.061	0	40	CBAB	
COCC(=O)N1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1	257335232	YJFXKRYUYOVFLN-QMMMGPOBSA-N	287.341	-0.225	0	40	CBAB	
CCn1nc(N)cc1C(=O)NCCCN1CCOCC1	685936504	BXZOIOSURFMGTR-UHFFFAOYSA-N	281.360	-0.063	0	40	CBAB	
COc1ccc(CC(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)cc1F	1615133016	UOYYSWPZBDAUOF-GYSYKLTISA-N	299.298	-0.386	0	40	CBAB	
Cc1cc(N2C[C@H]3C(=O)N(C)C(=O)[C@@H]3C2)n2ncnc2n1	1888842910	DINRNZDCFGEQSL-RKDXNWHRSA-N	286.295	-0.516	0	40	CBAB	
O[C@@H]1COC[C@H]1N1CCN(c2ccncn2)CC1	2087120997	YILGTLLHZOSBLD-GHMZBOCLSA-N	250.302	-0.642	0	40	CBAB	
CC/C(NN1CCN(C)CC1)=C1/C(=O)N=C(O)N=C1O	1278701	DGSVTXSYFBPGKR-UHFFFAOYSA-N	281.316	-0.187	0	40	CBAB	
CCN(CC)[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	5807668	DBHLCYAVHKWMOH-QJPTWQEYSA-N	297.355	-0.165	0	40	CBAB	
O=C(O)[C@@H]1CS(=O)(=O)CN1C(=O)c1ccccc1	11920068	UNMXUCJNXICONF-VIFPVBQESA-N	269.278	-0.032	0	40	CBAB	
COc1ccccc1CN[C@H]1CS(=O)(=O)C[C@@H]1O	13728884	LVPAWRPSQKUZGT-QWRGUYRKSA-N	271.338	-0.057	0	40	CBAB	
CC1(C)CNC(=O)[C@@](C)([C@@]2(C)NC(C)(C)CNC2=O)N1	19364882	VAUGYZMQVRFLMA-KBPBESRZSA-N	282.388	-0.500	0	40	CBAB	
CCN(Cc1ncc(C(=O)O)c(=O)[nH]1)S(=O)(=O)CC	20134301	PNNHIADSMJPMDR-UHFFFAOYSA-N	289.313	-0.360	0	40	CBAB	
C[C@@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)C[C@@H](C)O1	24601272	KXADIMMJLPTCLL-NXEZZACHSA-N	267.329	-0.307	0	40	CBAB	
CN1C[C@H](C(=O)NCCCn2cncn2)CC1=O	41863188	SCRCMFRCMQFILC-SECBINFHSA-N	251.290	-0.737	0	40	CBAB	
CS(=O)(=O)N1CCCC[C@@H]1C(=O)NC[C@@H]1CCOC1	41939783	IQTNHTGKNSKLNA-WDEREUQCSA-N	290.385	-0.047	0	40	CBAB	
CC(=O)N1CCCN(C(=O)[C@@H]2CCN(C)C(=O)C2)CC1	44402340	CCHLSGCZHQIQLD-GFCCVEGCSA-N	281.356	-0.064	0	40	CBAB	
NC(=O)C1(C(=O)N2CCC[C@H](n3cncn3)C2)CC1	72273585	YOABZQGKMRIGHL-VIFPVBQESA-N	263.301	-0.293	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2cscn2)C[C@@H]1C(N)=O	72368631	FGFPHAZWLNDUAC-SECBINFHSA-N	282.325	-0.699	0	40	CBAB	
CN(C)C(=O)[C@H]1C[C@@H]2CCN(S(C)(=O)=O)C[C@@H]2O1	96100069	OBCRELCAVHYNAV-AEJSXWLSSA-N	276.358	-0.486	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2ccno2)[C@@H]2CCO[C@H]12	108525703	WIJHQPPNRDDNKB-QXFUBDJGSA-N	265.269	-0.350	0	40	CBAB	
C=CC(=O)O[C@H]1CO[C@H]2[C@H](OC(=O)C=C)CO[C@H]12	201556544	WGBBKFUVBMZIJK-IVQVNHIISA-N	254.238	-0.020	0	40	CBAB	
CS(=O)(=O)C1(CN2CCOCC2)CCNCC1	217930787	XWYONACXSZHZPC-UHFFFAOYSA-N	262.375	-0.515	0	40	CBAB	
CN(C)Cc1c(C(=O)O)[nH]c(=O)n(C[C@@H]2CCCO2)c1=O	222656583	MUZPEYRBLFCFJY-QMMMGPOBSA-N	297.311	-0.525	0	40	CBAB	
CC(=O)N1CCC[C@@H]1C(=O)N1CC[C@](O)(CN(C)C)C1	257276710	NUVORNIETWEZLY-OCCSQVGLSA-N	283.372	-0.478	0	40	CBAB	
CC[C@@H](C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO	543635	RLEBOEYLQHLOKD-SSDOTTSWSA-N	281.316	-0.374	0	40	CBAB	
OCCNc1nc(Cl)nc(N2CCOCC2)n1	3084413	MZKZCNLFQLCLGQ-UHFFFAOYSA-N	259.697	-0.234	0	40	CBAB	
CC1=NN(C)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1	4316604	UZODEPAPSDENAE-UHFFFAOYSA-N	262.273	-0.741	0	40	CBAB	
COc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)C[C@H]1O	4946348	LLXXIZMLFMKOKI-DGAHNEANSA-N	281.272	-0.942	0	40	CBAB	
CC(C)Cn1c(NN)nc2c1c(=O)[nH]c(=O)n2C	5258551	CTHQVIRYEBYLCF-UHFFFAOYSA-N	252.278	-0.635	0	40	CBAB	biogenic
NC(=O)C(NC(=O)c1cc(Cl)ccc1F)C(N)=O	12737065	GEYZVFFCZPOVAI-UHFFFAOYSA-N	273.651	-0.452	0	40	CBAB	
CN(C)S(=O)(=O)Nc1cccc(S(N)(=O)=O)c1	39128150	IZEJLWQUAZCYHA-UHFFFAOYSA-N	279.343	-0.448	0	40	CBAB	
Cn1cc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cn1	40485370	GTWUGIYKBARNHB-UHFFFAOYSA-N	277.284	-0.766	0	40	CBAB	
COCCCNC(=O)C(=O)Nc1c[nH]ccc1=O	44919166	TZEJUUPJRWPBBF-UHFFFAOYSA-N	253.258	-0.534	0	40	CBAB	
CCN(CC)S(=O)(=O)N(CCOC)CC(N)=O	58307069	LRXPWDZMPIIKRG-UHFFFAOYSA-N	267.351	-0.993	0	40	CBAB	
CCn1c(C2CCNCC2)nn(CCn2cncn2)c1=O	65376047	HTSKFKDEYGLCPP-UHFFFAOYSA-N	291.359	-0.177	0	40	CBAB	
CC[C@@H](N)C(=O)N1CCOCCOCCOCC1	549460	MDCSCJICYVAVIG-LLVKDONJSA-N	260.334	-0.384	0	40	CBAB	
CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	4294786	HLRQJAXOZIIORA-OIORRXCASA-N	281.264	-0.584	0	40	CBAB	
Cc1ccc(S(=O)(=O)NC(=O)NS(N)(=O)=O)cc1	5929597	XZQUNNQNIVJRRM-UHFFFAOYSA-N	293.326	-0.814	0	40	CBAB	
COCCNC(=O)CSc1nc2[nH]ncc2c(=O)[nH]1	8565473	SMCOLDSEVBLQFN-UHFFFAOYSA-N	283.313	-0.499	0	40	CBAB	
O=C(CN1C(=O)c2ccccc2C1=O)N1CCNCC1	19482859	MJPOLPIPXQNZBH-UHFFFAOYSA-N	273.292	-0.286	0	40	CBAB	
Cc1cc(NC(=O)CN2CCN(CC(N)=O)CC2)no1	22926867	DNKQDKCAWKLRTM-UHFFFAOYSA-N	281.316	-0.976	0	40	CBAB	
CCOC(=O)CCNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	41684621	REMKMGBAQRYSOU-NXEZZACHSA-N	294.373	-0.117	0	40	CBAB	
COc1ccccc1OCC(=O)N[C@@H]1CCC(=O)NC1=O	89755628	IKHFFAWOZQGOAX-SECBINFHSA-N	292.291	-0.005	0	40	CBAB	
COC(=O)[C@H](O)CNS(=O)(=O)Cc1ccccc1	95980951	QCYZZJHVLYUWQD-SNVBAGLBSA-N	273.310	-0.360	0	40	CBAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(N)=O)cc1	108927297	DLTGOWZIMMJUQO-ONGXEEELSA-N	284.337	-0.396	0	40	CBAB	
Cc1cc(N2CCOCC2)nc(CNS(C)(=O)=O)n1	207977644	ALKXZOATCJAUBY-UHFFFAOYSA-N	286.357	-0.329	0	40	CBAB	
O=C1COC[C@@H]2CN(c3ncc(F)cn3)CC[C@H]2N1	1565521783	ADLXRNYZPHPLRI-WCBMZHEXSA-N	266.276	-0.043	0	40	CBAB	
COCC(=O)NCc1noc([C@@H]2CCC(=O)N2C)n1	1775964089	RFXSAFNNNRQTHS-ZETCQYMHSA-N	268.273	-0.375	0	40	CBAB	biogenic,in-vitro
Cc1cc2c(N3CC(N4CCNC(=O)C4)C3)nccn2n1	1889078012	JHEPDYRIFMHUMR-UHFFFAOYSA-N	286.339	-0.342	0	40	CBAB	
Cn1c(=O)c2c(nc3n2C(=O)CS3)n(C)c1=O	223287	UYAFAMXWVVZDHV-UHFFFAOYSA-N	252.255	-0.820	0	40	CBAB	
Cc1ccc(-n2ccn(CC(N)=O)c(=O)c2=O)cc1F	4570006	IIHKSWYQJONUEA-UHFFFAOYSA-N	277.255	-0.068	0	40	CBAB	
NC(=O)CN1CCC[C@H](C(=O)N2CCOCC2)C1	9980697	VPDMXPVCFLSJIN-JTQLQIEISA-N	255.318	-0.958	0	40	CBAB	
CCOC(=O)C(=O)NCc1nnnn1-c1ccccc1	10593181	HBSNNEIMJFUDQE-UHFFFAOYSA-N	275.268	-0.158	0	40	CBAB	
CC(=O)NCCNS(=O)(=O)c1c(C)noc1C	16085167	SEGBSCIEWMDPSU-UHFFFAOYSA-N	261.303	-0.294	0	40	CBAB	
COC(=O)[C@@H](NS(=O)(=O)c1cnn(C)c1)C(C)C	36817594	VZEMIXKTSSCEDQ-VIFPVBQESA-N	275.330	-0.104	0	40	CBAB	
CN1C[C@H](C(=O)N(C)Cc2cnn(C)c2)CC1=O	46394280	MBORBDXCURQEED-SNVBAGLBSA-N	250.302	-0.143	0	40	CBAB	
Cn1c(N)c(NCCN2CCCCC2)c(=O)[nH]c1=O	49575236	CPSNJNHZYHOXTE-UHFFFAOYSA-N	267.333	-0.446	0	40	CBAB	
CCS(=O)(=O)CCNC(=O)c1cn2cccnc2n1	57733297	DYSUAYLGLGVGDB-UHFFFAOYSA-N	282.325	-0.106	0	40	CBAB	
Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NC1CC1	72411035	OPJCNSJQJZCBQV-UHFFFAOYSA-N	295.320	-0.034	0	40	CBAB	
O=C(NCCO)c1ccc(O[C@@H]2CCOC2)nc1	225707444	IZTWHVILQFJYRO-SNVBAGLBSA-N	252.270	-0.029	0	40	CBAB	
COc1cccc(NC(=O)C(=O)NC[C@]2(O)CCOC2)c1	339147946	HXDHPOKAVPXVGX-CQSZACIVSA-N	294.307	-0.099	0	40	CBAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)[C@H]3C[C@H]3C)C2)CN1C	585094422	MNNKSXRAXCMOSD-VWYCJHECSA-N	281.356	-0.700	0	40	CBAB	
CN1C(=O)[C@@H]2CN(Cc3ccn(C)c(=O)c3)C[C@H]2C1=O	1888882162	NNZMMZLZIGRDRZ-GHMZBOCLSA-N	275.308	-0.568	0	40	CBAB	
COCCC(=O)N1CC[C@H]2COCC(=O)N(C)[C@H]2C1	2037983877	JPYNKSIULZGAHP-QWRGUYRKSA-N	270.329	-0.271	0	40	CBAB	
C[C@H](O)[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)O	1677744	HFDKLMISLDBFIP-WPRPVWTQSA-N	273.310	-0.060	0	40	CBAB	
CSc1nc(N)nc2c1ncn2[C@@H]1O[C@@H](CO)C[C@H]1O	4946583	NRLCYKCBFVOHPH-OXOINMOOSA-N	297.340	-0.229	0	40	CBAB	
O=C1CC[C@@H](N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](CC4)[C@H]3C2=O)C(=O)N1	5368426	URGWTRNRIHKEGJ-VNJKPEEASA-N	288.303	-0.011	0	40	CBAB	
CCc1cccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	6648825	ORTPIKXHHPMDKT-MQLXINIDSA-N	284.308	-0.572	0	40	CBAB	
CC(C)(CN1CCOCC1)NC(=O)c1nonc1N	19084980	JFLLLSCFBFGVKB-UHFFFAOYSA-N	269.305	-0.508	0	40	CBAB	
CCC(NCCN(CC)CC)=C1C(=O)NC(=O)NC1=O	19831121	HCLWJAPWEZEQMQ-UHFFFAOYSA-N	282.344	-0.052	0	40	CBAB	
CS(=O)(=O)NCCCNC(=O)c1ccc[nH]c1=O	31219140	QBZUZYZYXGBSNS-UHFFFAOYSA-N	273.314	-0.956	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCc1ccco1	44441027	MVUUDJORFDODJB-UHFFFAOYSA-N	263.253	-0.176	0	40	CBAB	
C[C@H](CNC(=O)CN1CCSC1=O)N1CCOCC1	44912777	QEWJRRVKNIQYEF-SNVBAGLBSA-N	287.385	-0.008	0	40	CBAB	
COc1ccnc(N2CCC(CS(N)(=O)=O)CC2)n1	71902776	OSFWWEOIZUVJLK-UHFFFAOYSA-N	286.357	-0.010	0	40	CBAB	
O=C1C[C@@H](N2C(=O)[C@H]3CCCC[C@@H]3C2=O)C(=O)N1	104185604	JVWICMPQGGQIBC-BIIVOSGPSA-N	250.254	-0.423	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)CCc2cnn(C)c2C)C[C@H]1O	257269901	MRWZOFTULXVNLO-CHWSQXEVSA-N	294.355	-0.631	0	40	CBAB	
COCCC(=O)NC[C@@]1(O)CCN(c2ncccn2)C1	257333026	XZSZNNXWHLUHFI-ZDUSSCGKSA-N	280.328	-0.430	0	40	CBAB	
CN1C[C@]2(CCN(C(=O)CN3CCCC3)C2)COCC1=O	2037985074	XBWDNPJVNSFFJI-HNNXBMFYSA-N	295.383	-0.211	0	40	CBAB	
COC(=O)c1nnn(-c2nc(OC)nc(N(C)C)n2)c1C	1423817	HKEYCQYPKLEMDB-UHFFFAOYSA-N	293.287	-0.378	0	40	CBAB	
CCOP(=O)(OCC)[C@H](NC(=O)NC)C(N)=O	2300432	SIKXCFPYQOTUQO-ZETCQYMHSA-N	267.222	-0.007	0	40	CBAB	
COc1ncnc(OC)c1S(=O)(=O)N1CCOCC1	4091656	ZZGTVXLMNJSEPI-UHFFFAOYSA-N	289.313	-0.485	0	40	CBAB	
NC(=O)CNC(=O)CCC(=O)NCCc1ccccc1	4592486	HJFZPBICDOLUAZ-UHFFFAOYSA-N	277.324	-0.273	0	40	CBAB	
O=C(O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1	13028270	WHJVNTOKMOUOMI-WPRPVWTQSA-N	271.294	-0.105	0	40	CBAB	
Cn1cc(C(=O)N2CCO[C@@H](C(=O)O)C2)ccc1=O	19746429	BBSMAHJRSOHMBY-SECBINFHSA-N	266.253	-0.689	0	40	CBAB	
Cc1c(C(=O)NCCCNS(C)(=O)=O)cnn1C	44861125	ITJWHZATQOPQFB-UHFFFAOYSA-N	274.346	-0.602	0	40	CBAB	
Cn1nc(C(=O)NCC2(O)CCCC2)ccc1=O	49522212	FBRCMFNUGBXDJN-UHFFFAOYSA-N	251.286	-0.185	0	40	CBAB	
COC(=O)NCC(=O)NCC(=O)NCc1ccco1	55050091	YZUDXMSCXBDWRC-UHFFFAOYSA-N	269.257	-0.632	0	40	CBAB	
O=C(NC[C@@H]1CCCO1)C1CN(S(=O)(=O)C2CC2)C1	70818276	WQZMMTURVMATNW-JTQLQIEISA-N	288.369	-0.294	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(N)CN	252514507	CRJMXHAJWOXCEO-QJPTWQEYSA-N	284.337	-0.418	0	40	CBAB	
CN(C)C[C@@]1(O)CCCN(C(=O)c2ccc(=O)[nH]n2)CC1	257232043	GJEXVRFKZSJPEY-CQSZACIVSA-N	294.355	-0.311	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2cnn(C)c2)[C@@H]1O	643585442	KVEFIXAYTWOOFZ-MXWKQRLJSA-N	269.301	-0.828	0	40	CBAB	
COCCN1C[C@@H]2CN(C(=O)CC3(O)CCC3)C[C@@H]2C1=O	1565555386	ZRMPMIKPRNEERP-NEPJUHHUSA-N	296.367	-0.145	0	40	CBAB	
Cc1cc(N2C[C@H]3C(=O)NC(=O)[C@@H]3C2)n2nccc2n1	1888901207	SNOIHZXTRMFHCT-RKDXNWHRSA-N	271.280	-0.253	0	40	CBAB	
OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@@H]1O	3898170	XHRJGHCQQPETRH-HUEBKHCJSA-N	286.675	-0.909	0	40	CBAB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1O	13804110	HQQDXKDIQWQEPU-FJDQCGBZSA-N	289.287	-0.131	0	40	CBAB	
CC(C)C[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)O	19979467	WZAYWZWZOPSZDP-BDAKNGLRSA-N	292.357	-0.028	0	40	CBAB	
CN1N=C(C(=O)NCCNC(=O)c2ccco2)CCC1=O	23041669	HGBCJCRALZFDNX-UHFFFAOYSA-N	292.295	-0.266	0	40	CBAB	
CCONC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	24663675	HWKUFHDBLRXTJJ-UHFFFAOYSA-N	278.268	-0.687	0	40	CBAB	
Cc1ccc(C(=O)N2CCNC(=O)C2)cc1-n1cnnn1	44920780	NTOMSWZZDZHFOI-UHFFFAOYSA-N	286.295	-0.457	0	40	CBAB	
C[C@H]1CN(C(=O)NCCCNS(C)(=O)=O)C[C@@H](C)O1	65453713	YMLVXAOYHQOOAM-AOOOYVTPSA-N	293.389	-0.256	0	40	CBAB	
CC(=O)N1CCN(C(=O)Cc2ccccc2)C[C@H]1C(N)=O	72365962	XYQFRFIJSBEXGC-ZDUSSCGKSA-N	289.335	-0.226	0	40	CBAB	
CCOC(=O)C(=O)CC(=O)CC(=O)C(=O)OCC	100036779	NANVJYXVUMMBIC-UHFFFAOYSA-N	258.226	-0.400	0	40	CBAB	
O=C(O)C12C3[C@@H]4[C@@H]1C1[C@@H]2[C@H]3C4(Br)C1(O)O	103809878	YVIKTMIRJRIHIN-JTJVNZANSA-N	273.082	-0.363	0	40	CBAB	
Cc1nc(CN(C)S(C)(=O)=O)ncc1C(=O)O	223179178	SPYLDPXSYGHKGZ-UHFFFAOYSA-N	259.287	-0.125	0	40	CBAB	
CCc1nccn1CC(=O)N1CC[C@](O)(CN(C)C)C1	257273915	NITQNEZLWHQTKJ-AWEZNQCLSA-N	280.372	-0.030	0	40	CBAB	
CCOc1ncccc1C(=O)N(C)[C@@H]1COC[C@@H](O)[C@H]1O	585286999	QKXHNYIYUYONFX-UTUOFQBUSA-N	296.323	-0.327	0	40	CBAB	
NC(=O)c1cc(OC2CN(S(=O)(=O)C3CC3)C2)ccn1	1889139344	NUBDSCZMOMLLIZ-UHFFFAOYSA-N	297.336	-0.264	0	40	CBAB	
COCC(=O)N1CCc2ncc(CN(C)C)n2CC1	2055772146	AXCJIYFXVSQVMH-UHFFFAOYSA-N	266.345	-0.024	0	40	CBAB	
CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)[C@H](C)O	525679	SFVVQRJOGUKCEG-XTWPYSKKSA-N	299.367	-0.327	0	40	CBAB	biogenic,in-vitro
Nn1c(SCC(=O)N2CCOCC2)nnc1C1CC1	3257475	WWNNSMJNXBWISZ-UHFFFAOYSA-N	283.357	-0.180	0	40	CBAB	
CC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](C)O	12232182	DCMWAEPPWGWLSU-SSDOTTSWSA-N	281.316	-0.376	0	40	CBAB	
CC1CCN(CCOC[C@@H](O)CNS(=O)(=O)O)CC1	19535564	RQAWTAWCXJBOTK-NSHDSACASA-N	296.389	-0.512	0	40	CBAB	
O=C1C[C@@H](N2CCOCC2)C(=O)C[C@H]1N1CCOCC1	31778304	SLTSBSGSKGDHQC-VXGBXAGGSA-N	282.340	-0.680	0	40	CBAB	
CN1C[C@@H](C(=O)N(C)Cc2cnn(C)c2)CC1=O	46394282	MBORBDXCURQEED-JTQLQIEISA-N	250.302	-0.143	0	40	CBAB	
COC[C@@H](C)N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1	72304888	ONUZRGLPXCJVBY-KGLIPLIRSA-N	299.415	-0.114	0	40	CBAB	
NCc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	113913997	TUMJPYMYNBEMDD-SECBINFHSA-N	287.275	-0.454	0	40	CBAB	
CNC(=O)[C@@H]1CC(c2cnc(N3CCOCC3)nc2)=NO1	226081347	NOYJOHNQURQFHW-NSHDSACASA-N	291.311	-0.448	0	40	CBAB	
O=C(c1ccc(=O)[nH]n1)N1CCO[C@H](c2cnccn2)C1	257246850	IWCGVSJAJGMXSI-NSHDSACASA-N	287.279	-0.226	0	40	CBAB	
O=C(NCCCn1ccnc1)[C@H]1C[C@@]2(CNCCO2)CO1	2056226171	MCSIRRWOAPJHKY-TZMCWYRMSA-N	294.355	-0.463	0	40	CBAB	
Cc1cc2nc(N)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C	4830571	HTDHNENVSFMBLB-LOWDOPEQSA-N	293.323	-0.153	0	40	CBAB	
COCCNC(=O)NC(=O)CNc1ccccc1C(N)=O	10845030	OLFVNTVXTZPYLA-UHFFFAOYSA-N	294.311	-0.330	0	40	CBAB	
O=C1C[C@H]2C(=O)Nc3nc(N4CCOCC4)nc(c32)N1	13637578	GUYRIDMKNMXVOB-ZCFIWIBFSA-N	275.268	-0.309	0	40	CBAB	
COc1ccc([C@@H](O)[C@H](C)N)cc1S(N)(=O)=O	22060797	YTIZMCMQKMNHLF-WKEGUHRASA-N	260.315	-0.277	0	40	CBAB	in-vitro
CCCCN(C)S(=O)(=O)NCCNS(C)(=O)=O	26769935	LWTNNPGRQYRXDE-UHFFFAOYSA-N	287.407	-0.898	0	40	CBAB	
O=C(O)c1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)n1	36756702	ZRVDSIVQKSNGIO-ZETCQYMHSA-N	284.293	-0.303	0	40	CBAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)NC[C@@H]1CCCO1	47594389	FQQUJEDQRXXAOS-UWVGGRQHSA-N	276.358	-0.101	0	40	CBAB	
C[C@@H](C(=O)NCc1nnc2n1CCC2)S(C)(=O)=O	48124325	NHCGYWXWULJTMF-ZETCQYMHSA-N	272.330	-0.726	0	40	CBAB	
CCCN1CCN(CC(=O)N[C@@H]2CCCCNC2=O)CC1	58563593	DCOUWTLZMKZJOB-CYBMUJFWSA-N	296.415	-0.201	0	40	CBAB	
CC(=O)N1CCN(C(=O)Cc2ccccc2)C[C@@H]1C(N)=O	72365961	XYQFRFIJSBEXGC-CYBMUJFWSA-N	289.335	-0.226	0	40	CBAB	
CC(=O)N1CCOC[C@@H]1C(=O)NCCc1ccc[nH]1	89459425	CWCOJPIUNJPZCO-GFCCVEGCSA-N	265.313	-0.079	0	40	CBAB	
NC(=O)[C@]12C(=O)NC(=O)[C@]1(C(=O)O)[C@H]2C1CCCCC1	104073330	BDGMUICHVBHGCB-YLJLNXRRSA-N	280.280	-0.604	0	40	CBAB	
Cc1nnc(S[C@H]2CCS(=O)(=O)C2)[nH]c1=O	217341214	PEHFGVJFBFMXJU-LURJTMIESA-N	261.328	-0.247	0	40	CBAB	
CC(=O)N[C@H]1CCN(C(=O)c2ncccn2)CC[C@@H]1O	257251981	JTCUARPUKINQMV-QWRGUYRKSA-N	278.312	-0.422	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2cnco2)C1	257255345	KHCMRMRSPMRQKG-SNVBAGLBSA-N	294.311	-0.659	0	40	CBAB	
Cc1cc(N2CC[C@](F)(C(N)=O)C2)n2ncnc2n1	1888842691	SWNBMNJVPSIENG-LLVKDONJSA-N	264.264	-0.164	0	40	CBAB	
CS(=O)(=O)c1ccc(-c2nnn(CC(=O)O)n2)cc1	111857	WPMKGMLGEHKJJU-UHFFFAOYSA-N	282.281	-0.172	0	40	CBAB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCCC2)n(C)c1=O	182574	IQDGCDIDUZKKGO-UHFFFAOYSA-N	291.311	-0.944	0	40	CBAB	biogenic
COc1ccc(NC(=S)NC(CO)(CO)CO)cc1	2769754	QWGDOOPCOVBVIS-UHFFFAOYSA-N	286.353	-0.303	0	40	CBAB	
CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	4899611	MWAYJIAKVUBKKP-IUCAKERBSA-N	286.357	-0.398	0	40	CBAB	endogenous,in-man
O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2C[C@H]1CCCO1	12176069	PIJOLBLNQCONDY-HRDYMLBCSA-N	276.383	-0.479	0	40	CBAB	
C[C@@]1(NC(=O)c2cnccn2)CCS(=O)(=O)C1	22740927	NPICVZRJEYOFRM-SNVBAGLBSA-N	255.299	-0.216	0	40	CBAB	
CS(=O)(=O)c1ccc(S(=O)(=O)NCC(=O)O)cc1	37417797	YPQVNEVTBOLKFI-UHFFFAOYSA-N	293.322	-0.547	0	40	CBAB	
COC(=O)[C@H](CO)NC(=O)c1ccnc(Cl)c1	37978785	GDWSWJDERKLYJK-ZETCQYMHSA-N	258.661	-0.001	0	40	CBAB	
CCN(CC)C(=O)CNC(=O)c1ccc[nH]c1=O	49138402	RRKJWKPLCLGHEH-UHFFFAOYSA-N	251.286	-0.027	0	40	CBAB	
C[C@@H](CNC(=O)c1cn(C)cn1)N1CCN(C)CC1	84640014	MAZWZPKLWZPGJN-NSHDSACASA-N	265.361	-0.214	0	40	CBAB	
CN1C(=O)N(C)[B-]2(N(C)C1=O)N(C)C(=O)N(C)C(=O)N2C	195774286	XZDRPNJLIDPJEP-UHFFFAOYSA-N	297.104	-0.480	0	40	CBAB	
Cc1c[nH]c([C@@H]2CN(C(=O)CN3CCOCC3)CCO2)n1	257223204	DWIXFXWBKSBJQW-LBPRGKRZSA-N	294.355	-0.050	0	40	CBAB	
CN(C)C(=O)[C@H]1CN(C(=O)c2cscn2)CCN1C	257295145	QXELQHGQZSUFRS-SNVBAGLBSA-N	282.369	-0.013	0	40	CBAB	
CN1C(=O)CO[C@@H](C(=O)NCCO)[C@H]1c1ccccc1	257327223	XANRTQLYUGRTIO-CHWSQXEVSA-N	278.308	-0.307	0	40	CBAB	
CC(=O)N1CC2(CN(CC(C)C)C[C@@H]3C[C@@H](O)CN32)C1	514289544	NVLGALYYJSSDCW-UONOGXRCSA-N	281.400	-0.006	0	40	CBAB	biogenic,in-vitro
CC(=O)N1CC2(CC[C@@H](CNS(C)(=O)=O)CO2)C1	585105386	VWICWQZLPZXWMK-JTQLQIEISA-N	276.358	-0.437	0	40	CBAB	
NC(=O)C1CCN(C(=O)[C@@H]2CNCC23CCOCC3)CC1	2056226714	YHRGDLDOZJNDMF-LBPRGKRZSA-N	295.383	-0.274	0	40	CBAB	
Nc1c(NCCO)c(=O)[nH]c(=O)n1Cc1ccccc1	3885773	ZRTOQPVGDOSDKW-UHFFFAOYSA-N	276.296	-0.429	0	40	CBAB	
OC[C@H]1O[C@@H](Oc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@H]1O	4043901	VTNZLQTUEWINQW-YBXAARCKSA-N	290.699	-0.481	0	40	CBAB	biogenic
C[C@@H](O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C	4318045	FAWOXJIUNGXNIM-MRVPVSSYSA-N	293.327	-0.596	0	40	CBAB	
CO[C@H]1[C@H](C2CC(=O)NC(=O)C2)O[C@@H]2OC(C)(C)O[C@@H]12	5742145	XCQWVOJDANVSLX-FIQHERPVSA-N	285.296	-0.069	0	40	CBAB	
COC(=O)c1c(C)[nH]c(C(=O)N2CCNC(=O)C2)c1C	12775383	CUJGPNHVFOHXEQ-UHFFFAOYSA-N	279.296	-0.010	0	40	CBAB	
CC(=O)O[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	14766830	IRFKBRPHBYCMQU-BBBLOLIVSA-N	284.268	-0.943	0	40	CBAB	biogenic,in-vitro
CCC[C@H](NC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)O	36836971	YTJQBRYVEQOQGA-IUCAKERBSA-N	292.357	-0.220	0	40	CBAB	
NC(=O)Cn1cc(NC(=O)NC[C@H]2CCCO2)cn1	47677122	FTOAZUCMLXUDBT-SECBINFHSA-N	267.289	-0.331	0	40	CBAB	
Cc1ccc(C(=O)NCC2(C(N)=O)CCOCC2)c(=O)[nH]1	75119730	CPUGLQNUNPENIN-UHFFFAOYSA-N	293.323	-0.305	0	40	CBAB	
O=C(C[C@@H]1NC(=O)NC1=O)Nc1nnc(C2CC2)s1	97922819	GQUGQRDXHJTOAB-YFKPBYRVSA-N	281.297	-0.048	0	40	CBAB	
Cn1c(=O)c2c(ncn2C[C@H](O)C(F)(F)F)n(C)c1=O	158059402	DLEUZGBSMKPVNR-YFKPBYRVSA-N	292.217	-0.643	0	40	CBAB	
O=C1CO[C@H]2CN(C(=O)CCc3cccnc3)C[C@@H]2N1	257238899	HMZXOTUCWVLZRG-RYUDHWBXSA-N	275.308	-0.260	0	40	CBAB	
NCC(=O)N1CCC[C@@](O)(CN2CCOCC2)CC1	257271119	MWYBNNRZURZQGF-ZDUSSCGKSA-N	271.361	-0.979	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2ccn(C)n2)CCN1C(C)C	257339902	ZDQGIZSKDOHXCL-GFCCVEGCSA-N	293.371	-0.299	0	40	CBAB	
CCc1ncnc(N2CC[C@]3(C2)NC(=O)NC3=O)c1F	678066797	RHCVCDRTVYTNCE-GFCCVEGCSA-N	279.275	-0.034	0	40	CBAB	
OC[C@@H](O)[C@@H]1O[C@H](c2ccccc2)O[C@H](CO)[C@@H]1O	4743051	UZTHQPNUYCELPZ-NAWOPXAZSA-N	270.281	-0.824	0	40	CBAB	
NC(=O)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)O	16491488	OHXNRHYFNANGEC-QMMMGPOBSA-N	272.282	-0.707	0	40	CBAB	
O=S(=O)(NCCN1CCNCC1)c1ccccc1	19680825	WGVJIDRDFLGPLH-UHFFFAOYSA-N	269.370	-0.130	0	40	CBAB	
CCOC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	20281797	QAMKIINYQSIYCZ-UHFFFAOYSA-N	263.253	-0.191	0	40	CBAB	in-vitro
O=C(NCC1CC1)[C@H]1CCCN(C(=O)Cn2cnnn2)C1	48343268	ODLREQPOIJALMC-NSHDSACASA-N	292.343	-0.562	0	40	CBAB	
COCC(=O)NCCCn1nc2ccccn2c1=O	49223496	STOSYEMXTVZLIE-UHFFFAOYSA-N	264.285	-0.351	0	40	CBAB	
C[C@H]1C[C@H]1C(=O)NCCC(=O)NCC(=O)Nc1cn[nH]c1	51413690	ZKXCWMWTHAXMKF-WCBMZHEXSA-N	293.327	-0.373	0	40	CBAB	
COCCNC(=O)CNC[C@H]1CNc2ccnn2C1	58332755	BGBLQQDVAKGCKK-JTQLQIEISA-N	267.333	-0.723	0	40	CBAB	
O=C(Cn1cnnn1)NCCc1ccc2c(c1)OCO2	61082943	NIVDJVFMXAUBDA-UHFFFAOYSA-N	275.268	-0.239	0	40	CBAB	
COC[C@@H](C)N1CCN([C@H](C)C(=O)N2CCOCC2)CC1	72304890	ONUZRGLPXCJVBY-ZIAGYGMSSA-N	299.415	-0.114	0	40	CBAB	
CS(=O)(=O)N[C@H]1[C@@H]2CN(C(=O)c3ccno3)C[C@@H]21	107253855	PFOVRXHWSYBPRT-QMSLJYSESA-N	271.298	-0.706	0	40	CBAB	
O=C(CN1CCOCC1)N1CC[C@@](O)(CN2CCCC2)C1	257274129	NJRHIOIPVROKHF-OAHLLOKOSA-N	297.399	-0.622	0	40	CBAB	
CC(=O)N1CCO[C@](C)(C(=O)NCc2ccnn2C)C1	257276722	NUWGECLETGDHOW-ZDUSSCGKSA-N	280.328	-0.326	0	40	CBAB	
O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)c1cccnn1	257330420	XOHSYSMLRFGZCB-RAIGVLPGSA-N	292.339	-0.570	0	40	CBAB	
O=C(NCCN1C(=O)COC1=O)C1CCOCC1	575615835	IUCJLPVDCCOJBJ-UHFFFAOYSA-N	256.258	-0.492	0	40	CBAB	
Cn1cnc2c(N3CCN(S(C)(=O)=O)CC3)ncnc21	624497964	FZTSUYULALKOGO-UHFFFAOYSA-N	296.356	-0.555	0	40	CBAB	
O=C1COC[C@H]2CN(c3ncc(F)cn3)CC[C@H]2N1	1565521780	ADLXRNYZPHPLRI-PSASIEDQSA-N	266.276	-0.043	0	40	CBAB	
CC(=O)N1CCN(Cc2ccnc(C)n2)C[C@H](C(N)=O)C1	1848356217	WDJPGORPRYWXDN-LBPRGKRZSA-N	291.355	-0.449	0	40	CBAB	
COc1ccc2c(c1)O[C@@]1(O)NC(=O)NC(=O)C1=C2	141521	PJSPKBOXWINKGO-GFCCVEGCSA-N	262.221	-0.044	0	40	CBAB	
COc1ccc(-c2nnn(CC(N)=O)n2)cc1OC	422008	SBMKGXHSYWWWMA-UHFFFAOYSA-N	263.257	-0.157	0	40	CBAB	
CCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	1586791	BTOYCPDACQXQRS-BGZDPUMWSA-N	286.415	-0.745	0	40	CBAB	
N#[N+]NS(=O)(=O)C(F)(F)C(=O)N1CCOCC1	2275304	OZALAUTVUZSEFL-UHFFFAOYSA-N	271.225	-0.875	0	40	CBAB	
CCOCCCNC(=O)C(=O)NC[C@H]1CCCO1	4476044	LCAFLKHKPWGUOL-SNVBAGLBSA-N	258.318	-0.176	0	40	CBAB	
OC[C@@H]1O[C@H]2[C@H](NC(=S)N2c2ccccc2)[C@H](O)[C@@H]1O	4825162	OPEHEXKYECGVRI-KNZXXDILSA-N	296.348	-0.811	0	40	CBAB	
O=S(=O)(c1ccc(-n2cnnn2)cc1)N1CCOCC1	5525487	CWDSJNYEUHNZHJ-UHFFFAOYSA-N	295.324	-0.317	0	40	CBAB	
O=c1[nH]ccc2c1ccn2[C@H]1C[C@H](O)[C@H](CO)O1	8656057	UALQFXHTDJTTDP-GARJFASQSA-N	250.254	-0.030	0	40	CBAB	
COCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2	12187854	GEYDNUVMZIGGKW-UHFFFAOYSA-N	286.309	-0.058	0	40	CBAB	
Cn1cc(/C=C2\SC(=O)NC2=O)c(=O)n(C)c1=O	12907631	FRBUARFFXRPJID-UTCJRWHESA-N	267.266	-0.592	0	40	CBAB	
CN(C[C@@H](O)CN)S(=O)(=O)c1cccs1	19685580	HGBHVBTXCBIJKJ-ZETCQYMHSA-N	250.345	-0.312	0	40	CBAB	
CC(=O)N1CCC[C@@H](C(=O)N2CCN(C[C@@H](C)O)CC2)C1	78777015	OLQRUQFKGZQXJR-TZMCWYRMSA-N	297.399	-0.230	0	40	CBAB	
NS(=O)(=O)c1ccc(OCCN2CCNC(=O)C2)cc1	84414962	FCGSAFCOMXLTCU-UHFFFAOYSA-N	299.352	-0.855	0	40	CBAB	
CN(n1nnc2ccccc2c1=O)S(C)(=O)=O	255187123	BJDAZGNEPYGFCE-UHFFFAOYSA-N	254.271	-0.681	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN1C(=O)c1cccnc1	257240505	HTUFGXVEXPOFDP-LLVKDONJSA-N	262.313	-0.416	0	40	CBAB	
CNC(=O)CN1CCO[C@@H](c2cccc(N)n2)C1	257327672	XCFWSVPWBQZHLP-SNVBAGLBSA-N	250.302	-0.217	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)c2cncnc2C)C[C@H]1O	257336847	YQGQLGOXEABZOI-GHMZBOCLSA-N	264.285	-0.894	0	40	CBAB	
CNC(=O)Cn1nc(NCC2(C)COC2)cc1C	331818534	VXMLMLVXTGZDLC-UHFFFAOYSA-N	252.318	0.386	0	40	CBAB	
COC(=O)[C@H]1O[C@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)OC	390782	CIDSXIYWZMWIAF-ZTCHHREXSA-N	292.284	-0.158	0	40	CBAB	
CCOP(=O)(OCC)[C@@H](NC(=O)NC)C(N)=O	2300433	SIKXCFPYQOTUQO-SSDOTTSWSA-N	267.222	-0.007	0	40	CBAB	
O=C(CSc1ncccn1)N[C@H]1CCS(=O)(=O)C1	6911843	UVPJYLYAHOOUHF-QMMMGPOBSA-N	287.366	-0.128	0	40	CBAB	
COC(=O)/C=C1/SCC(=O)N1CC(=O)N(C)C	8855814	SANBMAKQFKOIPC-RUDMXATFSA-N	258.299	-0.336	0	40	CBAB	
CCCn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C	10386168	XZQLXBPGEGXWAE-UHFFFAOYSA-N	267.289	-0.763	0	40	CBAB	
CN(Cc1cccnc1)C(=O)[C@H](N)CCS(C)(=O)=O	36771575	LEOFMKHVPHEDBM-LLVKDONJSA-N	285.369	-0.198	0	40	CBAB	in-vitro
O=C(N[C@@]1(C(=O)O)CCSC1)[C@@H]1COCCO1	43509144	QBUJWIQWNQKOHO-XVKPBYJWSA-N	261.299	-0.522	0	40	CBAB	
Cc1ccc(CNC(=O)CC[C@H]2NC(=O)NC2=O)cn1	49201352	NBXULRIIVSLFCZ-SNVBAGLBSA-N	276.296	-0.006	0	40	CBAB	
COC[C@@H](C)NC(=O)[C@H]1CCCCN1S(C)(=O)=O	65412855	YFGMLXAWOKQQTR-NXEZZACHSA-N	278.374	-0.048	0	40	CBAB	
C[C@@H]1CN(C[C@H](O)CNCCn2cccn2)C[C@@H](C)O1	72254030	LWTSVNIDTUGSTA-MGPQQGTHSA-N	282.388	-0.057	0	40	CBAB	
COCC(=O)N1CC[C@@H](c2cc(=O)[nH]c(N(C)C)n2)C1	72395206	TYSMQHSLJFJQHK-SECBINFHSA-N	280.328	-0.202	0	40	CBAB	
Cc1cnc(C(=O)N2CC[C@@H](N3C(=O)COC3=O)C2)cn1	225702052	WOXVWHVRQOTYAW-SECBINFHSA-N	290.279	-0.022	0	40	CBAB	
O=C(NCc1nc(-c2ccc[nH]c2=O)no1)c1cnn[nH]1	225804855	PKGVCATZRGTCDQ-UHFFFAOYSA-N	287.239	-0.527	0	40	CBAB	
COCCNC(=O)[C@@H]1CN(C(C)=O)Cc2ccnn21	247941746	NHVBAEORQRJRTP-NSHDSACASA-N	266.301	-0.451	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN(c2ccnc(C)n2)C1	257264431	LUHZAYKPAREWKR-NSHDSACASA-N	263.345	-0.101	0	40	CBAB	
CNC(=O)CN1CCC2(CC1)CN(C(C)=O)[C@@](C)(CO)C2	257275856	NRFWHVWXJQPPMO-CQSZACIVSA-N	297.399	-0.182	0	40	CBAB	
CCc1cc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)no1	257284352	PCIPAZSPTFYKBH-WDEREUQCSA-N	279.296	-0.034	0	40	CBAB	
CN1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)CC1	2747589	SLKUSNFTDNBOIZ-VLEAKVRGSA-N	266.297	-0.585	0	40	CBAB	
O=C1c2ccccc2C(=O)N1C[C@H](O)CN1CCOCC1	19805085	KRPPDJHRNRJDAE-LLVKDONJSA-N	290.319	-0.024	0	40	CBAB	
CCNC(=O)COC(=O)CN(C)c1ncccn1	23199521	MNYXZYATBFXBJB-UHFFFAOYSA-N	252.274	-0.408	0	40	CBAB	
C[C@@H]1NC(=S)N(CCCNS(C)(=O)=O)C1=O	32778571	JRISVUSBLZUZGJ-LURJTMIESA-N	265.360	-0.969	0	40	CBAB	
COCCN1C[C@H](C(=O)NCCC(=O)O)CC1=O	37434028	MELXEFKXTYYXNZ-MRVPVSSYSA-N	258.274	-0.928	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)NC[C@@H]2CCOC2)C[C@@H](C)O1	45742975	UTIVLNVUYYULDP-MXWKQRLJSA-N	278.374	-0.034	0	40	CBAB	
O=C(NCCCO)C(=O)Nc1cccc(-n2cnnc2)c1	49547308	PQRLCRIDGXYIKQ-UHFFFAOYSA-N	289.295	-0.296	0	40	CBAB	
N#CN(CC(O)CN(C#N)c1ncccn1)c1ncccn1	49547668	AZZZVVAHVYBADO-UHFFFAOYSA-N	296.294	-0.097	0	40	CBAB	
C1COC[C@H](C[C@@H]2CO[C@H](CN3CCOCC3)CO2)N1	59483907	QOHHEOYTCNVVBG-BFHYXJOUSA-N	286.372	-0.519	0	40	CBAB	
CN1CCO[C@@H](C(=O)NC[C@H](O)c2ccco2)C1	85505609	MFZIGUAEJRIQSU-GXSJLCMTSA-N	254.286	-0.240	0	40	CBAB	
C[C@H](Nc1nnc(C(C)(C)C)c(=O)n1N)C(=O)O	226822888	GJDJZDFCQDFROH-YFKPBYRVSA-N	255.278	-0.465	0	40	CBAB	
CCO[C@H]1CN(S(=O)(=O)N(C)C)Cc2ccnn2C1	247988354	ZWMITFIDVWUSTD-NSHDSACASA-N	288.373	-0.090	0	40	CBAB	
CC(=O)c1ccc(N[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)cc1	248376604	DAQDKFGAKRPDQJ-MLGHIDQZSA-N	283.280	-0.942	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN(c2cc(C)ncn2)C1	257305281	SPGLKOUQINRHPZ-LLVKDONJSA-N	263.345	-0.101	0	40	CBAB	
CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]2O1	1565542040	FKBOAYRCYROOLY-LPEHRKFASA-N	293.327	-0.819	0	40	CBAB	
NC(=O)C(=O)NC[C@H](O)c1ccc(-n2cccn2)cc1	1888916376	GRZDDXJWGXOQKK-NSHDSACASA-N	274.280	-0.493	0	40	CBAB	
CCn1cncc1CN1[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H]1CO	2037971279	TXIYSHHHORTZIZ-RQJABVFESA-N	283.372	-0.174	0	40	CBAB	
O=C(O)[C@]12C(=O)NC(=O)[C@@]1(C(=O)O)C21CCCCC1	1627189	OPTGTJBGZGBSKV-TXEJJXNPSA-N	267.237	-0.251	0	40	CBAB	
COC([C@H]1OCOC[C@@H]1OC)[C@H]1OCOC[C@H]1OC	4403062	HUNOKSDALSJGKS-DHLNJSKSSA-N	278.301	-0.223	0	40	CBAB	
CSc1ncnc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c12	4879875	OKCGTNXJGWZAIJ-POYYFJLXSA-N	298.324	-0.840	0	40	CBAB	
C[C@@H](O)CNC(=O)c1c(O)nc2sccn2c1=O	9287797	JZBYINJQRUZJLC-RXMQYKEDSA-N	269.282	-0.428	0	40	CBAB	
C[C@H](NC(=O)NC(C(N)=O)C(N)=O)c1cccs1	29732630	ZISPQRJBFIFXDU-YFKPBYRVSA-N	270.314	-0.553	0	40	CBAB	
CS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CCCO2)CC1	44891042	ZXPIBMZBNCMSIG-JTQLQIEISA-N	291.373	-0.548	0	40	CBAB	
CC(=O)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1	54455013	RCQFWFRBLZYPLG-SNVBAGLBSA-N	274.342	-0.888	0	40	CBAB	
C1CNC(NC[C@@]2(N3CCOCC3)CCSC2)=N1	58245909	ZVDGSRHRAYIYEV-LBPRGKRZSA-N	270.402	-0.257	0	40	CBAB	
Cc1cc(C)c(CNC(=O)CNS(C)(=O)=O)c(=O)[nH]1	75122935	BGIJZQPXSJLWDN-UHFFFAOYSA-N	287.341	-0.843	0	40	CBAB	
CSC[C@](C)(O)CNC(=O)C(=O)NCC(F)(F)F	75157349	NVOOJTVOAJIDOT-MRVPVSSYSA-N	288.291	-0.105	0	40	CBAB	
COC(=O)c1ccc(F)cc1S(=O)(=O)NCCN	96529964	HBUKZJKZLXRXPN-UHFFFAOYSA-N	276.289	-0.151	0	40	CBAB	
COCCC(=O)N1CCN(C)[C@@H](C(=O)N(C)C)C1	257213866	CJJXAXKYUCMCPJ-SNVBAGLBSA-N	257.334	-0.746	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(C)=O)C[C@@H]1NC(=O)C1CCOCC1	585182344	YZMUXFLWMPXOFB-NEPJUHHUSA-N	297.355	-0.878	0	40	CBAB	
CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)[C@@H](C)O	5481923	SFVVQRJOGUKCEG-CQROYNQRSA-N	299.367	-0.327	0	40	CBAB	biogenic,in-vitro
Nc1nccnc1C(=O)OCC(=O)Nc1ccon1	14060343	BUJPTELDJMBAAO-UHFFFAOYSA-N	263.213	-0.158	0	40	CBAB	
COc1ccc(NC(=O)C(=O)NCCOCCO)cn1	40288625	BXBHCICFVBJADC-UHFFFAOYSA-N	283.284	-0.846	0	40	CBAB	
CN(CC(=O)NC(C)(C)C)Cc1cc(=O)n(C)c(=O)n1C	40477869	VGHAPUKYYHAEME-UHFFFAOYSA-N	296.371	-0.570	0	40	CBAB	
NC(=O)NC(=O)CCN1CCN(c2ncccn2)CC1	57886587	XLPALXNOMNTIRN-UHFFFAOYSA-N	278.316	-0.816	0	40	CBAB	
CCNC(=O)NC(=O)[C@@H](C)N(C)CCC(=O)NC	58355781	IJIPAVGINNJGQB-MRVPVSSYSA-N	258.322	-0.712	0	40	CBAB	
CC1(C)NC(=O)N(CC(=O)N2CC[C@@H](C(=O)O)C2)C1=O	62118416	DSBPKYPEEBRVTF-SSDOTTSWSA-N	283.284	-0.750	0	40	CBAB	
CCNC(=O)CN(CC)S(=O)(=O)C[C@H]1CCCO1	69598519	NDYYRDLKBBZMRH-SNVBAGLBSA-N	278.374	-0.047	0	40	CBAB	
CCOC[C@H](O)CN1CCN(C(=O)COC)CC1	69739782	UCYUWVCUTJHKTD-LLVKDONJSA-N	260.334	-0.826	0	40	CBAB	
O=C(NC1CCOCC1)[C@H]1CN(c2ncccn2)CCO1	72352797	FHVIHTANBYJFHW-GFCCVEGCSA-N	292.339	-0.023	0	40	CBAB	
CN(C)C[C@]1(O)CCN(C(=O)C2CCOCC2)C1	257215158	COYLHQOHKWYFED-CYBMUJFWSA-N	256.346	-0.062	0	40	CBAB	
NC(=O)c1nc2c(s1)CCN(C(=O)C1CC(O)C1)CC2	1565554987	MWGKHKINAPIQAT-UHFFFAOYSA-N	295.364	-0.060	0	40	CBAB	
C[C@H]1[C@H]2[C@@H](C)N(C)C(=O)N(CO)[C@H]2N(C)C(=O)N1CO	506653	YFGYRKNSBLEYRT-UTINFBMNSA-N	286.332	-0.660	0	40	CBAB	
CN(C)CCCNC(=O)c1nc2ccccc2c(=O)n1N	2151163	JMCABPSSUYPALY-UHFFFAOYSA-N	289.339	-0.208	0	40	CBAB	
C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)NC1=O	4218715	UERGTDHREWSFSJ-NSHDSACASA-N	258.241	-0.283	0	40	CBAB	
O=C(O)c1cccc(N[C@H]2CS(=O)(=O)C[C@H]2O)c1	4623827	RWLAXRPGVCESFG-VHSXEESVSA-N	271.294	-0.045	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCC(C)C	12407360	JZCZSETVMVEDDE-UHFFFAOYSA-N	261.303	-0.694	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1cc[nH]n1	48798632	XWVITUWSGAXZBY-UHFFFAOYSA-N	263.257	-0.334	0	40	CBAB	
C[C@H]1CN(C(=O)CCCN2C(=O)CNC2=O)C[C@H]1N(C)C	78894649	VDDBBDNRWDXVDU-WDEREUQCSA-N	296.371	-0.273	0	40	CBAB	
O=C(CCNC(=O)c1cnccn1)N=c1[nH]cc[nH]1	79479137	YQWSWSUSOHOWJE-UHFFFAOYSA-N	260.257	-0.620	0	40	CBAB	
COC(=O)[C@@H]1CS(=O)(=O)[C@@H](C(F)(F)F)CC(=O)N1	225806362	LGLUIGZQVGTIHC-CRCLSJGQSA-N	289.231	-0.606	0	40	CBAB	
CC(C)[C@H](Cn1nccn1)NC(=O)Cn1ncccc1=O	238847315	IPTXAQLSGHDULR-NSHDSACASA-N	290.327	-0.324	0	40	CBAB	
Cn1nc(C(=O)N[C@@H]2CC[C@@H]3OCCO[C@H]3C2)ccc1=O	245174028	YGWXDVNLVXMWRX-USWWRNFRSA-N	293.323	-0.153	0	40	CBAB	
COCc1ccc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)cc1	585283495	BEDOWYHSLYHMGL-MCIONIFRSA-N	295.335	-0.069	0	40	CBAB	
COC(=O)[C@H]1[C@H]2C=C[C@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13	1424545	OIOMJQJOJNSNNC-DSKWKXEJSA-N	265.265	-0.312	0	40	CBAB	
CCC(CO)(CO)NC[C@@H](O)COCc1ccco1	2642043	QJBPDOSBOCJHNG-LLVKDONJSA-N	273.329	-0.120	0	40	CBAB	
CC1(C)O[C@H]2CO[C@H](CNS(C)(=O)=O)[C@@H]2O1	4972646	AGROKQPECAVRIS-CSMHCCOUSA-N	251.304	-0.546	0	40	CBAB	
CCCc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	5807493	AAMHBONTDOHMLX-QRTUWBSPSA-N	298.335	-0.182	0	40	CBAB	
COC(=O)CNC(=O)COCC(=O)Nc1ccccc1	9095079	VKMXKDBDSZPJHB-UHFFFAOYSA-N	280.280	-0.069	0	40	CBAB	
O=C(O)c1cccc(S(=O)(=O)N[C@H]2CCOC2=O)c1	13249399	NCANXPQBPYADOG-VIFPVBQESA-N	285.277	-0.021	0	40	CBAB	in-vitro
O=C(CN1CCN(c2ccccn2)CC1)N1C[C@H](O)CO1	20404924	VDFPADPDZBNDRW-LBPRGKRZSA-N	292.339	-0.662	0	40	CBAB	
CN(CCC(=O)O)C(=O)[C@H]1CCCCN1S(C)(=O)=O	37932011	CFIYVJADNRKIJQ-SECBINFHSA-N	292.357	-0.266	0	40	CBAB	
C[C@@H](CNC(=O)c1ccc(=O)n(C)n1)N1CCOCC1	40509902	VZAARUOERRJRQV-JTQLQIEISA-N	280.328	-0.769	0	40	CBAB	
CCOC(=O)C1=C(CN(C)CCO)NC(=O)N[C@@H]1CC	44875141	NIOPEJIZDDMQFG-SECBINFHSA-N	285.344	-0.181	0	40	CBAB	
O=C(Cn1cnnn1)NC[C@H]1CCN(C2CC2)C1	44934327	JJUIERYNTNDLEH-SECBINFHSA-N	250.306	-0.726	0	40	CBAB	
C[C@H](CN1CCOCC1)NC(=O)Cn1cccn1	48291044	PAPLVQAVFMJCBM-LLVKDONJSA-N	252.318	-0.280	0	40	CBAB	
CC(=O)N1CCN(C(=O)C2=NN(C)C(=O)CC2)CC1	48355909	PNBHAQCCXSZMIY-UHFFFAOYSA-N	266.301	-0.715	0	40	CBAB	
NS(=O)(=O)CCCN1CCCC[C@H]1Cn1cncn1	71876454	ZSCYVRFPUWUNLG-NSHDSACASA-N	287.389	-0.189	0	40	CBAB	
COCCn1nc(C(=O)N2CCN(C)C[C@@H]2C)ccc1=O	89938454	XMWIYIYLTKNYFZ-NSHDSACASA-N	294.355	-0.334	0	40	CBAB	
COCc1cc(N[C@H](C)C(N)=O)n2ncnc2n1	95469794	LTWTZWHCXBWUNJ-ZCFIWIBFSA-N	250.262	-0.444	0	40	CBAB	
CNC(=O)c1cnc2n1CCN(C(=O)c1cnccn1)C2	96198628	IMCBFSYMHCYKFI-UHFFFAOYSA-N	286.295	-0.311	0	40	CBAB	
CC(C)(C)OC(=O)N1C[C@H](N2CCNCC2)[C@H](O)C1	96944791	DTKJHUKORHLRIJ-WDEREUQCSA-N	271.361	-0.128	0	40	CBAB	
CN(C)c1nc(N)nc(CSc2cn[nH]n2)n1	97012082	FLBFIZUUURCODE-UHFFFAOYSA-N	252.307	-0.070	0	40	CBAB	
CNC(=O)[C@H]1CN(Cc2c(C)nn(C)c2C)CCO1	97081617	WXMSYOZGAKZDLJ-GFCCVEGCSA-N	266.345	-0.016	0	40	CBAB	
CNC(=O)NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	102636603	MQJNTIKLLSXLFM-OCAPTIKFSA-N	267.285	-0.383	0	40	CBAB	
CS(=O)(=O)C[C@@H]1CSc2nc(N)cc(=O)n21	217754930	IMUSHBPTYIUTSY-YFKPBYRVSA-N	261.328	-0.483	0	40	CBAB	
CN(C)c1cncc(O[C@H]2CCN(S(C)(=O)=O)C2)n1	225407238	MNDZNXJPPHGHKE-VIFPVBQESA-N	286.357	-0.045	0	40	CBAB	
Cc1nnnn1C[C@H](O)CN1C[C@H](C)O[C@H](C)C1	225709208	YWMGLMLVLQISFA-WCABBAIRSA-N	255.322	-0.548	0	40	CBAB	
CCS(=O)(=O)N1Cc2cncn2[C@@H](C(=O)NC)C1	585096059	PODYTYBQECULBL-SECBINFHSA-N	272.330	-0.665	0	40	CBAB	
CN(C)CCN1C[C@H]2CN(C(=O)c3cc[nH]n3)C[C@@H]2C1=O	1565551319	OSKNSVOBYPHTNC-QWRGUYRKSA-N	291.355	-0.498	0	40	CBAB	
Cc1nnc(Sc2c(N)n(C)c(=O)[nH]c2=O)s1	2362382	XWJGLOFNOKHBQE-UHFFFAOYSA-N	271.327	-0.033	0	40	CBAB	
CNC(=O)NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O	4308818	FLCGUSBRQWOALL-SDBXPKJASA-N	296.327	-0.057	0	40	CBAB	
O=C1C=C[C@H](O)[C@H]([C@H](O)[C@H](O)c2ccccc2)O1	6116425	AWCDBKHWVKLXEE-WKSBVSIWSA-N	250.250	-0.077	0	40	CBAB	biogenic,in-vitro
CNC(=O)[C@@H]1C(=O)C(=O)N(C2CCCCC2)[C@H]1C(=O)NC	6179163	VLRCUZLBTAMKSR-VHSXEESVSA-N	295.339	-0.793	0	40	CBAB	
CC(C)[C@@H](C)NC(=O)COC(=O)C1=NNC(=O)CC1	6364863	AXFAKTINUNQVAO-MRVPVSSYSA-N	269.301	-0.044	0	40	CBAB	
CCn1c(SCCCO)nc2c1c(=O)n(C)c(=O)n2C	16839566	BRMYYIROGLSXNE-UHFFFAOYSA-N	298.368	-0.072	0	40	CBAB	
CN(CC(=O)NC[C@@H]1CCCO1)S(C)(=O)=O	22606432	OWCBUICJDYUKOA-QMMMGPOBSA-N	250.320	-0.827	0	40	CBAB	
CN(C)CCNC(=O)Cn1nc(Cl)ccc1=O	61722190	YLOBNNLRSCQYAR-UHFFFAOYSA-N	258.709	-0.426	0	40	CBAB	
C[C@H]1C[C@@H]1C(=O)N1CCN(CCS(C)(=O)=O)CC1	72256518	HDJSWBMUHACJNJ-QWRGUYRKSA-N	274.386	-0.169	0	40	CBAB	
CC(C)N1C[C@@H](C(=O)N2CCOC[C@H]2C(=O)O)CC1=O	88375199	BIUYBWQZHOXGGX-UWVGGRQHSA-N	284.312	-0.445	0	40	CBAB	
CC(=O)N[C@@H]1CCCN(S(=O)(=O)N2CCCC2)C1	95953201	UUZAJNLZZCBOPR-LLVKDONJSA-N	275.374	-0.073	0	40	CBAB	
COC[C@H]1CN(S(=O)(=O)C2CC2)Cc2nnn(C)c21	96060646	PGGDDDJJAMDSKG-MRVPVSSYSA-N	286.357	-0.147	0	40	CBAB	
Cc1nccc([C@]2(C)CN(CC(N)=O)CCO2)n1	205680776	DTLNFALYRDFGSP-LBPRGKRZSA-N	250.302	-0.182	0	40	CBAB	
O=C1C=C[C@H](O)[C@H]([C@@H](O)[C@H](O)c2ccccc2)O1	230018441	AWCDBKHWVKLXEE-ZBAXXZLZSA-N	250.250	-0.077	0	40	CBAB	biogenic,in-vitro
CC(=O)N1CCN(Cc2cnc(O)nc2O)C[C@@H](CO)C1	257220982	DNBAGWYVBGAMJL-SNVBAGLBSA-N	296.327	-0.840	0	40	CBAB	
CN1C(=O)CO[C@H]2CN(C(=O)c3c[nH]cn3)C[C@@H]21	257252797	JWEIHQJGPMQGPA-IUCAKERBSA-N	250.258	-0.909	0	40	CBAB	
CO[C@@H]1CC[C@@H](NC(=O)Cn2ccnc2C)[C@H]1O	257269585	MQOLKRDQISETKO-CKYFFXLPSA-N	253.302	-0.154	0	40	CBAB	
O=C(COCCO)N[C@@H](Cc1ccc(O)cc1)C(=O)O	725423368	INKOLYZQRAGXGT-NSHDSACASA-N	283.280	-0.487	0	40	CBAB	
O=C1NCCC[C@H]1N1CCO[C@@H](C(=O)N2CCCCC2)C1	1888882170	QTWHKMZKIMETDQ-CHWSQXEVSA-N	295.383	-0.022	0	40	CBAB	
CC(C)(O)c1nnn(-c2nonc2N)c1C(C)(C)O	1238591	QDMPWBKKMIUHSM-UHFFFAOYSA-N	268.277	-0.313	0	40	CBAB	
Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](CO)O2)c(=S)[nH]1	4803625	SCVJRXQHFJXZFZ-NGJCXOISSA-N	283.313	-0.288	0	40	CBAB	
CSCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(N)=O	4902351	JBZDXPKQUXLRNK-SVRRBLITSA-N	261.347	-0.766	0	40	CBAB	
C[C@@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@@H](O)[C@H]1O	5081281	CKCKTPGYVRTPPD-DIBALBNMSA-N	298.324	-0.511	0	40	CBAB	
CS(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2)c1	12740086	ZAXFWQJPRCLQGL-UHFFFAOYSA-N	282.321	-0.338	0	40	CBAB	
O=C1CN(S(=O)(=O)c2cccc(C(=O)O)c2)CCN1	12778442	DUNOHUAXGDZSLY-UHFFFAOYSA-N	284.293	-0.495	0	40	CBAB	
C1CO[C@@H](Cn2nnnc2CN2CCOCC2)C1	19825323	SOTKZBXCMLQOKR-SNVBAGLBSA-N	253.306	-0.316	0	40	CBAB	
Cc1cc(NC(=O)CN2CCC(C(N)=O)CC2)n(C)n1	29597116	GIEJLEIPNSPHNU-UHFFFAOYSA-N	279.344	-0.136	0	40	CBAB	
COCCNC(=O)Nc1nnc(SCC(N)=O)s1	35590153	UTDYUBJYRUMEKT-UHFFFAOYSA-N	291.358	-0.117	0	40	CBAB	
NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]2C(=O)O)cc1	37791705	DXPYWQKRSIJHAV-NXEZZACHSA-N	298.320	-0.329	0	40	CBAB	
C[C@H](CN1CCOCC1)NC(=O)CN1CCSC1=O	46887863	RXMCLNZEVXGLAQ-SNVBAGLBSA-N	287.385	-0.008	0	40	CBAB	
COCCN(CC(=O)O)C(=O)[C@H](C)NC(=O)c1ccco1	49606627	ZTJUEWRTKRUKIO-VIFPVBQESA-N	298.295	-0.043	0	40	CBAB	
CCC[C@H]1NC(=O)N(CC(=O)N2CCO[C@@H](C)C2)C1=O	54192914	DYIIFQGIJBVPQJ-VHSXEESVSA-N	283.328	-0.046	0	40	CBAB	
CCNC(=O)C(=O)NC[C@@](C)(O)c1ccc2c(c1)OCO2	75155469	JOKHBONLBNIKAG-CQSZACIVSA-N	294.307	-0.125	0	40	CBAB	
Cc1cc(C)nc(NN[C@@H]2CS(=O)(=O)C[C@H]2O)n1	94992687	PEXMGSDBZLXCRU-RKDXNWHRSA-N	272.330	-0.832	0	40	CBAB	
Cn1cc(C(=O)N[C@@H]2CN[C@@H]3CCCO[C@@H]32)cn1	96056338	WEHQJECVGZGVIH-MXWKQRLJSA-N	250.302	-0.331	0	40	CBAB	
COC(CNC(=O)[C@@H]1CCc2nn(C)c(=O)cc2C1)OC	225740958	JSKDNOHJPXGJFC-SECBINFHSA-N	295.339	-0.380	0	40	CBAB	
O=C1CC[C@@H](C(=O)N2CC[C@@H](Oc3cnccn3)C2)N1	225791809	FMYXNKGGHBMUHK-ZJUUUORDSA-N	276.296	-0.265	0	40	CBAB	
COCCn1cnnc1C1CCN([C@H]2COC[C@H]2O)CC1	257292736	QMTBUJBAZPFZAK-QWHCGFSZSA-N	296.371	-0.136	0	40	CBAB	
CC[C@H](C(=O)N1CC(=O)N(CCOC)C1)N(C)C	330442100	RHWODXSMZYSDJU-SNVBAGLBSA-N	257.334	-0.399	0	40	CBAB	
CN1C[C@@]2(CCN(C(=O)c3cnccn3)C2)COCC1=O	2037984714	LBHJRKPHUFEWSA-CQSZACIVSA-N	290.323	-0.203	0	40	CBAB	
OC[C@@H]1O[C@@H](n2cnc3c2CCCC3)[C@@H](O)[C@@H]1O	5386033	LXNGSSVVNBOLTH-WHOHXGKFSA-N	254.286	-0.627	0	40	CBAB	
C[C@H](OC(=O)Cn1c(=O)n(C)c2ccccc21)C(N)=O	9960302	UXKKVSJQHOPSJQ-QMMMGPOBSA-N	277.280	-0.243	0	40	CBAB	
COCCn1c(C(=O)O)cc2c(=O)n(C)c(=O)n(C)c21	19943985	CCJXZCAXFMCTOO-UHFFFAOYSA-N	281.268	-0.617	0	40	CBAB	in-vitro
NC(=O)C(NC(=O)c1ccc(Cl)cc1F)C(N)=O	24928252	HVYRKVJJOYXSNH-UHFFFAOYSA-N	273.651	-0.452	0	40	CBAB	
COc1coc(C(=O)N2CCC(C(N)=O)CC2)cc1=O	40286177	BDBPMEPGSHGULT-UHFFFAOYSA-N	280.280	-0.014	0	40	CBAB	
O=C([C@H]1CCCN(C[C@@H]2CO2)C1)N1CCOCC1	95097814	VSIHVJRZLXDJMU-NWDGAFQWSA-N	254.330	-0.044	0	40	CBAB	
COC(=O)c1c(S(=O)(=O)N2CC[C@@H](N)C2)n[nH]c1C	96517051	UIVSIDCNIJLMNN-SSDOTTSWSA-N	288.329	-0.774	0	40	CBAB	
CN1C(=O)CO[C@H]2CCN(C(=O)c3cnn(C)c3)C[C@@H]21	257216881	CWMBBKZCLKIRNM-QWRGUYRKSA-N	278.312	-0.508	0	40	CBAB	
CCOCC(=O)N[C@@H]1CCN(c2ccc3nncn3n2)C1	390828428	AZCGBVFSRSNMNT-SNVBAGLBSA-N	290.327	-0.144	0	40	CBAB	
Cc1cc(C(=O)NCCN2C(=O)COC2=O)nn1C	575615748	HPADCRJBDHBWCP-UHFFFAOYSA-N	266.257	-0.563	0	40	CBAB	
O=C(NCCNC(=O)N1CCOCC1)N1CCOCC1	3155274	XBIBRGXSMIEKPM-UHFFFAOYSA-N	286.332	-0.930	0	40	CBAB	
Cc1cccc(S(=O)(=O)N[C@H](CO)C(=O)O)c1	21960576	FWVKKEBYVRXROW-SECBINFHSA-N	259.283	-0.281	0	40	CBAB	
COCCn1c(C(=O)NCCO)nc2ccccc2c1=O	32095984	HRIVXRGIVLRKPQ-UHFFFAOYSA-N	291.307	-0.235	0	40	CBAB	
COCCS(=O)(=O)NC1CCN(C(=O)C2CC2)CC1	48333417	LEOWXFUUMNOMTM-UHFFFAOYSA-N	290.385	-0.047	0	40	CBAB	
COC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2nc1N(C)C	57477978	PLQYISWVYAKQNB-UHFFFAOYSA-N	292.295	-0.515	0	40	CBAB	
C[C@@H](C(=O)N[C@@H]1CCN(C2CC2)C1)S(C)(=O)=O	58160354	LGHNLEFQWUOMDL-DTWKUNHWSA-N	260.359	-0.228	0	40	CBAB	
CN(Cc1nnc2n1CCC2)C(=O)c1ccc(=O)n(C)n1	58161502	HMQDDHFGIIZYKF-UHFFFAOYSA-N	288.311	-0.410	0	40	CBAB	
COCCCNC(=O)C1CN(C(=O)c2cnccn2)C1	70841623	LQVWEGSIVGINBA-UHFFFAOYSA-N	278.312	-0.299	0	40	CBAB	
COC[C@H]1CN(C(=O)CNC(C)=O)Cc2ncnn2C1	96189205	CSDKSEIUHYXBOO-JTQLQIEISA-N	281.316	-0.981	0	40	CBAB	
CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)[C@@H]2CNC[C@@H]21	98096622	HPQSKLZMAPCWBI-HRDYMLBCSA-N	276.358	-0.104	0	40	CBAB	
C[C@@H]1C[C@@H](C(=O)O)C[C@]1(C(=O)O)S(C)(=O)=O	110770855	WBHWQZBYUGBWMS-KCRUCZTKSA-N	250.272	-0.015	0	40	CBAB	
Cc1nnc(CN2CCC[C@H](NS(C)(=O)=O)C2)n1C	123355288	FJECWNJEQBJKJI-JTQLQIEISA-N	287.389	-0.363	0	40	CBAB	
Cc1nc(N2CCNCC2)cc(N2CCN(C)CC2)n1	206579558	LKBAMNPJDVUORO-UHFFFAOYSA-N	276.388	-0.054	0	40	CBAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)Cn3ccnc3)C[C@@H]21	257230588	GCYYUJXWMYMJIR-WDEREUQCSA-N	278.312	-0.659	0	40	CBAB	
O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1ncnc2[nH]cnc12	575425451	ZAXXAHLNNFOWMG-NTSWFWBYSA-N	294.296	-0.952	0	40	CBAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cn[nH]c1	585288365	XSBRCVGOTCKFCK-MXWKQRLJSA-N	269.301	-0.090	0	40	CBAB	
COc1nc(=NCc2nnc(C)o2)nc(OC)[nH]1	718871786	DIXSTFCSAMJNHC-UHFFFAOYSA-N	252.234	-0.386	0	40	CBAB	
Cc1ccc(C2=NN[C@H]([C@H](O)[C@H](O)[C@H](O)CO)S2)cc1	4535218	OKAFFSMYYKLSPP-UZWSLXQKSA-N	298.364	-0.606	0	40	CBAB	
COC(=O)[C@@H]1C(=O)[C@@H]2CC[C@H]1C(=O)[C@H]2C(=O)OC	5641736	SIGHTNXEEHRSBY-NGJRWZKOSA-N	254.238	-0.257	0	40	CBAB	
Cn1c(=O)c2c(nc(O[C@@H]3CCC=CO3)n2C)n(C)c1=O	13284799	GPWXHOLHOLBUHO-MRVPVSSYSA-N	292.295	0.000	0	40	CBAB	
COCCNC(=O)CNS(=O)(=O)c1ccc(F)cc1	15362999	BKEQXZSJWVDRQE-UHFFFAOYSA-N	290.316	-0.133	0	40	CBAB	
O=C1NC(=O)C2(CCN(C(=O)c3ccncc3)CC2)N1	21473584	QPAUKTYHOFYRHB-UHFFFAOYSA-N	274.280	-0.104	0	40	CBAB	
CN(C)CCCNC(=O)c1nccnc1C(=O)O	32091635	ROXSZWDHUSEDDR-UHFFFAOYSA-N	252.274	-0.144	0	40	CBAB	
CC[C@H](C)NC(=O)Cn1nc(-n2cncn2)ccc1=O	40119261	DHFCVIDFZKBHGN-VIFPVBQESA-N	276.300	-0.261	0	40	CBAB	
C[C@@H]1C[C@@H](C)CN(CCNC(=O)Cn2cnnn2)C1	46883603	NKRIDUJYSXDZKK-GHMZBOCLSA-N	266.349	-0.233	0	40	CBAB	
CC[C@@H](C)C(=O)NCC(=O)N[C@@H]1CCCCNC1=O	48966023	QSOXCAMGUVNEJG-NXEZZACHSA-N	269.345	-0.066	0	40	CBAB	
Cc1ccc(S(=O)(=O)N2CC(CO)(CO)C2)cc1	61958001	IISOMQJAPNZTPN-UHFFFAOYSA-N	271.338	-0.030	0	40	CBAB	
O=C1CC[C@@H](NC(=O)[C@@H]2COc3ccccc3O2)C(=O)N1	89752771	MQBGPFWCSPZCCG-KCJUWKMLSA-N	290.275	-0.252	0	40	CBAB	
CN(C)C(=O)CN1CCC2(C1)CN(S(C)(=O)=O)C2	96202652	SOTIMDWNGURUAI-UHFFFAOYSA-N	275.374	-0.958	0	40	CBAB	
COCC(=O)N(C)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O	257251727	JRXRQLQUVOYDQP-YRGRVCCFSA-N	286.372	-0.295	0	40	CBAB	
O=C([C@H]1CCCO1)N1CCN(c2ncc(F)cn2)C(=O)C1	1775965512	AQNPLANPLKEAOM-SNVBAGLBSA-N	294.286	-0.030	0	40	CBAB	
CC(=O)N1CCC(N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)CC1	2037849909	KPNZQELWOBTXAS-UONOGXRCSA-N	295.383	-0.071	0	40	CBAB	
O=C(O)c1ccc(N[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1	2019938	HLDUHCYBUVVDOT-VLEAKVRGSA-N	269.253	-0.764	0	40	CBAB	
CC(C)NC[C@H](O)COc1nc2ncn(C)c2c(=O)n1C	3984207	MEEUHSCASLJTEB-VIFPVBQESA-N	295.343	-0.595	0	40	CBAB	biogenic
COC(=O)c1c(Cl)nn(C)c1S(N)(=O)=O	39043258	PVZNZXMAJKZBCU-UHFFFAOYSA-N	253.667	-0.493	0	40	CBAB	in-vitro
O=C(Cn1cnnn1)N[C@H]1CCN2CCCC[C@H]12	44941972	XPNIINNLJBOOJJ-VHSXEESVSA-N	250.306	-0.584	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)CCNC(C)=O)CC1	71881157	FTBLLSOYKBMYIZ-GFCCVEGCSA-N	271.361	-0.572	0	40	CBAB	
CN(C)S(=O)(=O)CCCNCCn1cccn1	72267762	NTLIEZZMIOCPJW-UHFFFAOYSA-N	260.363	-0.246	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2cnn(C)c2)CCO1	72355897	FGDIURKQMIBHJX-GFCCVEGCSA-N	266.301	-0.603	0	40	CBAB	
CCn1nc2c(cc1=O)CN([C@H]1CCOC1=O)CC2	76063870	BEGMFAOPDSUYDK-NSHDSACASA-N	263.297	-0.063	0	40	CBAB	
CC[C@H](C)C(=O)N[C@@H](C)C(=O)N1CCS(=O)(=O)CC1	78453648	AQPBHMVNWWZERI-UWVGGRQHSA-N	290.385	-0.206	0	40	CBAB	
C[C@@H](C(=O)N1CCC[C@H](C(N)=O)C1)N1CCN(C)C[C@H]1C	89938854	UQBHQIYZYPOEQY-AGIUHOORSA-N	296.415	-0.265	0	40	CBAB	
COCCNCC(=O)N1C[C@@H](C(N)=O)CC[C@@H]1C	92496000	UGDVXTUNAQYGTO-UWVGGRQHSA-N	257.334	-0.665	0	40	CBAB	
O=C(NCC1CC1)[C@H]1CCS(=O)(=O)[C@@H]2CNC[C@H]12	96082975	BVXHKECVGSKVPV-HBNTYKKESA-N	272.370	-0.465	0	40	CBAB	
CN1CCN([C@@H]2CN(C(=O)CC(F)(F)F)C[C@H]2O)CC1	257214427	CLYHLYYFOIAOES-NXEZZACHSA-N	295.305	-0.242	0	40	CBAB	
CCCCN(C)C[C@@H]1OC[C@H](NS(C)(=O)=O)[C@H]1O	514289337	QOGLOPIIXCXZFO-GARJFASQSA-N	280.390	-0.604	0	40	CBAB	biogenic,in-vitro
CC(=O)NC1=NN(C(C)=O)[C@]2(NC(=O)CS2)S1	1236724	RSNINXSQNRJXBO-QMMMGPOBSA-N	274.327	-0.537	0	40	CBAB	
CSc1nc(N)nc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1	5046531	HCCOXCDCIWQBMD-DSYKOEDSSA-N	297.340	-0.229	0	40	CBAB	
Cc1ncc(CO)c(CNS(=O)(=O)N(C)C)c1O	6275605	XRHDMYUJMLCSGI-UHFFFAOYSA-N	275.330	-0.516	0	40	CBAB	
Cn1c(=O)c2nc(Cc3ccncc3)[nH]c2n(C)c1=O	8616167	WZJJZOAPFRLPGE-UHFFFAOYSA-N	271.280	-0.054	0	40	CBAB	
COCCNC(=O)COC(=O)CN(C)c1ncccn1	23173725	OEBMPZKPTRFHCQ-UHFFFAOYSA-N	282.300	-0.781	0	40	CBAB	
CNC(=O)NC(=O)[C@H](C)n1nnc2ccccc2c1=O	40457381	DKYJHPVCOGHUMZ-ZETCQYMHSA-N	275.268	-0.192	0	40	CBAB	
COC(=O)CCCS(=O)(=O)NC[C@@H]1CCOC1	42535888	WRCYJKVYWDCMFB-VIFPVBQESA-N	265.331	-0.105	0	40	CBAB	
CNS(=O)(=O)c1ccc(CNC(=O)NCCO)cc1	42873762	KHVVMSNOTOAMJB-UHFFFAOYSA-N	287.341	-0.614	0	40	CBAB	
C[C@H]1CN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)CCO1	44893921	OPJUIJNNNLWMGB-UWVGGRQHSA-N	276.358	-0.342	0	40	CBAB	
CCCN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	47718904	HJQSAUZUJUBITN-UHFFFAOYSA-N	290.433	-0.494	0	40	CBAB	
CCS(=O)(=O)N1CCN(c2cc(CN)nc(C)n2)CC1	67473171	UIQKQBVPVQHEOY-UHFFFAOYSA-N	299.400	-0.285	0	40	CBAB	
NS(=O)(=O)[C@H]1CCN(c2ncc(Cl)cn2)C1	75092891	XRBMZHRXLBRJLV-ZETCQYMHSA-N	262.722	-0.003	0	40	CBAB	
COC[C@@H]1CN(S(=O)(=O)N(C)C)Cc2cnn(C)c21	96198238	YPNHOPBETABSJO-JTQLQIEISA-N	288.373	-0.228	0	40	CBAB	
COCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)CN(C)C	96245840	DVHKQWPMCKOUHK-QWRGUYRKSA-N	269.345	-0.604	0	40	CBAB	
O=C([C@H]1CCCNC1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1	96268501	SCNIYXPPUYQQHK-KWBADKCTSA-N	267.329	-0.881	0	40	CBAB	
COCCS(=O)(=O)N1CCO[C@@H](c2cnn(C)c2)C1	97012568	UXSWNIYEHNQBEQ-LLVKDONJSA-N	289.357	-0.230	0	40	CBAB	
CNCC(=O)N1CCOC[C@H]1c1cc(O)nc(C)n1	257229110	FWSAGXHHSWGRPE-JTQLQIEISA-N	266.301	-0.390	0	40	CBAB	
Cn1cccc1C(=O)N1CC[C@@](O)(CN2CCOCC2)C1	257230761	GDUUWLOKVXQXHF-OAHLLOKOSA-N	293.367	-0.066	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)c2cc(C)on2)C1	257263443	LPYKGWJCXSUUIX-JTQLQIEISA-N	280.328	-0.267	0	40	CBAB	
CCCS(=O)(=O)N1CC[C@@](O)(CN(C)C)C1	257299891	RSBWULURWZGFCR-SNVBAGLBSA-N	250.364	-0.275	0	40	CBAB	
CN(C)CC(=O)N(C)C[C@@]1(O)CCN(c2ncccn2)C1	257302667	SDUDRVNRPIPVEO-AWEZNQCLSA-N	293.371	-0.562	0	40	CBAB	
COC(=O)C1[C@@H](OC)CC(C(=O)CO)C[C@H]1OC	401251	UWSJOPHLJGSVAZ-VRDOTXMESA-N	260.286	-0.223	0	40	CBAB	
CCCCCN1CC(=O)N2CS(=O)(=O)C[C@@H]2C1=O	2131277	YHXHCIWAIOAPCJ-SECBINFHSA-N	274.342	-0.398	0	40	CBAB	
CC(C)n1nnnc1SCC(=O)N1CCNC1=O	12594862	HLEQEQHHKZWRMI-UHFFFAOYSA-N	270.318	-0.102	0	40	CBAB	
Cn1ncc2c(N3CCN(CCO)CC3)ncnc21	20661876	DGPBOJINDWIOOI-UHFFFAOYSA-N	262.317	-0.522	0	40	CBAB	
COCC(=O)N(CCC(=O)OC)[C@H]1CCS(=O)(=O)C1	32641500	KGEFPIGNWLSWPS-VIFPVBQESA-N	293.341	-0.788	0	40	CBAB	
O=S1(=O)C[C@@H](NC[C@H]2C[C@H]3C=C[C@@H]2C3)[C@@H](O)C1	44893854	MGBZZIDDRIAMOE-KQSJRHEJSA-N	257.355	-0.054	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)N2CCOCC2)CCO1	44896248	HOXBJTOMXHGXPU-SECBINFHSA-N	250.320	-0.716	0	40	CBAB	
COCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O	71792688	WXTPPDPYUDOHOC-KZFFXBSXSA-N	253.254	-0.501	0	40	CBAB	
Cc1n[nH]c(C)c1CCNC(=O)[C@H]1CNCCO1	72344632	BNRKBEYYDMCBOX-LLVKDONJSA-N	252.318	-0.326	0	40	CBAB	
CNC(=O)c1cc(C)nc([C@@]2(C)CCCN2C(=O)CN)n1	72388344	UXGUDDWZUZVNSC-CQSZACIVSA-N	291.355	-0.059	0	40	CBAB	
CC(C)Cn1c(=O)[nH]c(C(=O)O)c(CN(C)C)c1=O	222653010	IRBGUQJYWDEPHP-UHFFFAOYSA-N	269.301	-0.048	0	40	CBAB	
CO[C@H]1CSC2(C1)CN(S(=O)(=O)N(C)C)C2	247931058	FSFNBMDZDYEGKY-MRVPVSSYSA-N	266.388	-0.001	0	40	CBAB	
NC(=O)[C@@H]1CNCCN1C(=O)COc1ccccc1F	257259842	LAHBDDXAWSKKMQ-JTQLQIEISA-N	281.287	-0.510	0	40	CBAB	
CN1C[C@@H]2Cc3nnc(C(=O)NC4CC4)n3C[C@H]2C1	306129741	ILNYEJCSAZRHOQ-DTWKUNHWSA-N	261.329	-0.096	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)Cc2cnc(C)nc2)[C@@H]1O	585290583	FPSTZZYORJIEGB-UPJWGTAASA-N	267.329	-0.008	0	40	CBAB	
CN1C[C@H]2CN(C(=O)c3nccn3C)CC[C@@H]2OCC1=O	2037984658	IRAKDSPSRPLVAE-QWRGUYRKSA-N	292.339	-0.261	0	40	CBAB	
NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1	98433	FTFPHDBMZUGGQM-UHFFFAOYSA-N	292.303	-0.683	0	40	CBAB	
O=C(CCNc1n[nH]c(=O)[nH]c1=O)NCc1ccco1	271863	UZPXRWQEGGRADJ-UHFFFAOYSA-N	279.256	-0.830	0	40	CBAB	
CO[C@@H]1O[C@@H](O)[C@@H](NC(=O)C(F)(F)F)C[C@H]1O	4945839	QMQQKAKOUZFTNO-SLPGGIOYSA-N	259.180	-0.894	0	40	CBAB	
CCCc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	5807495	AAMHBONTDOHMLX-VYDRJRHOSA-N	298.335	-0.182	0	40	CBAB	
CN1C(=O)[C@]2(NC(=N)NC(=S)N2)c2ccccc21	20799751	YFJILTOMRMWDBU-NSHDSACASA-N	261.310	-0.182	0	40	CBAB	
CNC(=O)CN1CCN(c2ncnc3c2cnn3C)CC1	54847624	JFPVGGSAVYYRLA-UHFFFAOYSA-N	289.343	-0.769	0	40	CBAB	
CCN(CC(=O)NC)S(=O)(=O)N(C)C(C)C	58312761	ZBSGKWXPXYEYLU-UHFFFAOYSA-N	251.352	-0.361	0	40	CBAB	
C[C@H](Cn1cccn1)NC(=O)Nc1cnn(CC(N)=O)c1	65590827	JKEMTGUFNCJIBD-SECBINFHSA-N	291.315	-0.225	0	40	CBAB	
O=C(CN1CCC[C@H](Cn2cncn2)C1)N1CCNC1=O	72253237	NVHORBQICODSEJ-NSHDSACASA-N	292.343	-0.458	0	40	CBAB	
COC[C@@H](O)CN1CCO[C@@H](c2nc(C)n[nH]2)C1	76051526	SXQZOADTKPAMOJ-VHSXEESVSA-N	256.306	-0.506	0	40	CBAB	
COC(=O)CN(C)C(=O)c1cc2n(n1)CCCO2	85555277	MSYVZJZAALLUTB-UHFFFAOYSA-N	253.258	-0.089	0	40	CBAB	
Nc1nc(Cl)c2ncn([C@@H]3C[C@H](O)[C@@H](CO)O3)c2n1	94568751	LEDIVMUMDVEFRG-JKUQZMGJSA-N	285.691	-0.297	0	40	CBAB	
CC[C@@H](O)CN1CCC[C@H](S(=O)(=O)NC)C1	95415738	UYLFWYCBLFVKIA-ZJUUUORDSA-N	250.364	-0.229	0	40	CBAB	
CS(=O)(=O)N1CCCC[C@@H]1C(=O)NC[C@H]1CCOC1	106062797	IQTNHTGKNSKLNA-GHMZBOCLSA-N	290.385	-0.047	0	40	CBAB	
COCCNC(=O)NCc1nnc2c(OC)nccn12	240067721	RZZYSDSZAUSTKB-UHFFFAOYSA-N	280.288	-0.422	0	40	CBAB	
O=C(O)CCC(=O)N1CC[C@](O)(CN2CCOCC2)C1	257262802	LMZBVMSSAOVNEU-ZDUSSCGKSA-N	286.328	-0.853	0	40	CBAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)Cn3cccn3)C[C@@H]21	257304578	SMHKNUGXZWUELJ-WDEREUQCSA-N	278.312	-0.659	0	40	CBAB	
Cc1nnc(CN2CCN(S(=O)(=O)C3CC3)CC2)n1C	608026441	MFKWBJKTKJBQGP-UHFFFAOYSA-N	299.400	-0.267	0	40	CBAB	
CC(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1	6293678	CUWVNLMWAHTLTF-UHFFFAOYSA-N	269.326	-0.066	0	40	CBAB	
NC(=O)c1ccccc1NCC(=O)N1CCNC1=O	10846552	ZZGWSZWLVNMUBR-UHFFFAOYSA-N	262.269	-0.251	0	40	CBAB	
COc1cc(C(=O)NC(C(N)=O)C(N)=O)ccc1C	12729228	ZMEYMUNCNZTRLP-UHFFFAOYSA-N	265.269	-0.927	0	40	CBAB	
COc1ccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	13732379	IDPKVJIWZZWEEK-STQMWFEESA-N	285.365	-0.015	0	40	CBAB	
O=C1C[C@@H](N2CCOCC2)C(=O)C[C@@H]1N1CCOCC1	16951923	SLTSBSGSKGDHQC-TXEJJXNPSA-N	282.340	-0.680	0	40	CBAB	
O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1CCN1CCOCC1	17130599	ZWVVFZXPLQRADA-BKUVIOGVSA-N	278.308	-0.743	0	40	CBAB	
COC(=O)[C@@H](C)N(Cc1cc(=O)n(C)c(=O)n1C)C1CC1	69538398	BAWUDNIQEWHNOD-SECBINFHSA-N	295.339	-0.390	0	40	CBAB	
O=C1CC[C@H](NS(=O)(=O)c2ccccc2)C(=O)N1	89756280	IVUJJWIVXRGSCE-VIFPVBQESA-N	268.294	-0.230	0	40	CBAB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)NCCO)C1	408026302	XLMUYSBKTSVVFV-SECBINFHSA-N	264.347	-0.843	0	40	CBAB	
COC[C@@H]1CN(C)C2(C1)CN(C(=O)c1cc(O)ncn1)C2	585093992	XHHOKRHLACOQLA-JTQLQIEISA-N	292.339	-0.025	0	40	CBAB	
NC(=O)C[C@@H](C(=O)O)n1cc(C(=O)O)ccc1=O	953071316	JQKJYKUJGPJRGL-LURJTMIESA-N	254.198	-0.952	0	40	CBAB	
Nn1cnnc1SCCCCSc1nncn1N	1918365	QROBGZNQCAULSN-UHFFFAOYSA-N	286.390	-0.038	0	40	CBAB	
COc1ccc(OC)c(NC(=O)C(=O)NCCO)c1	3067268	INKMQTREYLJNKQ-UHFFFAOYSA-N	268.269	-0.249	0	40	CBAB	
CN(C)CCNC(=O)C(=O)NCc1ccc2c(c1)OCO2	4497910	WSXNFIPQFYFUSA-UHFFFAOYSA-N	293.323	-0.291	0	40	CBAB	
Cc1nccn1CCCNC(=O)c1c(N)no[n+]1[O-]	4593418	UWPUATHXOVHVCK-UHFFFAOYSA-N	266.261	-0.785	0	40	CBAB	
Nc1nonc1-n1nnc(C(=O)O)c1CN1CCCCC1	5451869	MVJHPSJKLKQRHR-UHFFFAOYSA-N	293.287	-0.083	0	40	CBAB	
C[C@@H]1CN(C(=O)CN(C)CC(=O)NC2CC2)CCO1	10130694	CYDLDYYVFKVIHQ-SNVBAGLBSA-N	269.345	-0.556	0	40	CBAB	
COc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cn1	10991596	VPIGRKONTZEZSH-UHFFFAOYSA-N	290.279	-0.743	0	40	CBAB	
COC(=O)[C@@H](CO)NC(=O)c1cnn2c(C)cc(C)nc12	36816686	ADCMYPLPXZPJGV-SNVBAGLBSA-N	292.295	-0.390	0	40	CBAB	
C[C@H](C(=O)NCC(C)(C)N1CCN(C)CC1)n1cncn1	42543638	RRJCQIXPYUCOJB-GFCCVEGCSA-N	294.403	-0.019	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1c[nH]ccc1=O	52965465	YXWQVRAMOBMNAH-UHFFFAOYSA-N	290.279	-0.369	0	40	CBAB	
COCCN(CC(N)=O)CC(=O)NCc1ccccc1F	58426670	SKLDISCPASTGLZ-UHFFFAOYSA-N	297.330	-0.124	0	40	CBAB	
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ncccn1	70644135	PRPMBGKTOILIIJ-UHFFFAOYSA-N	297.278	-0.142	0	40	CBAB	
CC(=O)NCCNC(=O)CN1CCC[C@H]1c1cnn(C)c1	71797294	RZXUKOZCXOLSQS-ZDUSSCGKSA-N	293.371	-0.191	0	40	CBAB	
CN1C(=O)NC2(CCN(C(=O)c3cnn(C)c3)CC2)C1=O	72351083	UTAUZLFSUSVIMS-UHFFFAOYSA-N	291.311	-0.424	0	40	CBAB	
Cc1ccc(C(=O)NC[C@@H]2COCCO2)c(=O)[nH]1	75120680	MKFBTRUJONROPX-SECBINFHSA-N	252.270	-0.171	0	40	CBAB	
Cc1nn(C)c(C)c1C(=O)N[C@@H]1CCC(=O)NC1=O	82261060	FHWLUMNPIMJKKC-MRVPVSSYSA-N	264.285	-0.428	0	40	CBAB	
CO[C@]1(CNC(=O)CN2C(=O)CCC2=O)CCSC1	96097543	UUIRXJRYCGMEMB-LBPRGKRZSA-N	286.353	-0.226	0	40	CBAB	
CN(C)C(=O)N1CCNC[C@@]2(CC(=O)N(C)C2)C1	96262075	OLXUZBVFZXMMSP-GFCCVEGCSA-N	254.334	-0.578	0	40	CBAB	
O=C(CO)N1CCN(c2ncc(Cl)cn2)CC1	96489053	BSSIOXZHQSWDGT-UHFFFAOYSA-N	256.693	-0.229	0	40	CBAB	
Cn1ncc(Br)c1CS(N)(=O)=O	96524428	STKFDULDDHEVMJ-UHFFFAOYSA-N	254.109	-0.029	0	40	CBAB	
C[C@@H](O)[C@@H](NCc1cnc(N(C)C)nc1)C(=O)O	218766650	FZCJTURXPYUGAL-VXNVDRBHSA-N	254.290	-0.534	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1	257323070	WIQLDFIUDZRWQL-JQWIXIFHSA-N	256.302	-0.735	0	40	CBAB	
CN(C)S(=O)(=O)N1CC[C@H](Oc2ncc(F)cn2)C1	407947116	AGNPVKCYADEYCP-VIFPVBQESA-N	290.320	-0.125	0	40	CBAB	
C[C@@]1(O)CNC[C@H](O)C[C@H]1n1cnc2c(N)ncnc21	585263525	MKVRWFLNZDWGPW-DNSOKLHBSA-N	278.316	-0.945	0	40	CBAB	
Cc1nsc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)n1	1889101423	SVRBSHMEXXXGQA-SNVBAGLBSA-N	298.368	-0.089	0	40	CBAB	
COC(=O)CNC(=O)COC(=O)c1ccc(O)cc1O	3287314	FBKIJPVKXBNXNO-UHFFFAOYSA-N	283.236	-0.456	0	40	CBAB	
CSc1ncnc2nn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)cc12	5275138	RILARCZNYHFELC-MCHASIABSA-N	298.324	-0.840	0	40	CBAB	
COC(CNC(=O)C(=O)Nc1ccncc1)OC	9858920	OASOLWCAHMTBDZ-UHFFFAOYSA-N	253.258	-0.245	0	40	CBAB	
COC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1	45953623	ILHVIROQSRNVIQ-MRVPVSSYSA-N	298.320	-0.140	0	40	CBAB	
CC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)C1	52603537	BPZRNNVBIJLYLE-WDEREUQCSA-N	288.369	-0.452	0	40	CBAB	
C1COC[C@H](C[C@H]2CO[C@H](CN3CCOCC3)CO2)N1	59483910	QOHHEOYTCNVVBG-MELADBBJSA-N	286.372	-0.519	0	40	CBAB	
C[C@H](NCC(=O)N1CCNC1=O)[C@@H](C)n1cccn1	95389589	GYWWROWPEIPRER-VHSXEESVSA-N	265.317	-0.026	0	40	CBAB	
CCS(=O)(=O)N1CC[C@H](O)[C@@H](N(C)C)CC1	257237450	HGNDBSBIACWEJY-UWVGGRQHSA-N	250.364	-0.277	0	40	CBAB	
CCc1nnc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)s1	575425299	XULUAPIMDSRAFJ-WDSKDSINSA-N	288.354	-0.204	0	40	CBAB	
O=C(CN1CCOC1=O)N1CC[C@@H](Oc2ccncn2)C1	575605234	HYHAQXGLGKARFD-SNVBAGLBSA-N	292.295	-0.092	0	40	CBAB	
CCS(=O)(=O)N1Cc2cncn2[C@H](C(=O)NC)C1	585096060	PODYTYBQECULBL-VIFPVBQESA-N	272.330	-0.665	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2coc(C)n2)[C@@H]1O	585287079	SOPHISGTFMXVEZ-IEBDPFPHSA-N	270.285	-0.265	0	40	CBAB	
CCOC(=O)[C@@]12CCO[C@@]1(OC)NC(=O)C=C2C(=O)OC	1859036	DYCZVGCXLLMQMJ-QWHCGFSZSA-N	299.279	-0.514	0	40	CBAB	
CNc1ccccc1C(=O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	35457013	XLGJBANZFAQPOK-GYWWPREPSA-N	297.307	-0.287	0	40	CBAB	biogenic,in-vitro
O=C1CN(C(=O)CCCC(=O)Nc2nncs2)CCN1	40268902	HOVNTJVQXZLMGR-UHFFFAOYSA-N	297.340	-0.395	0	40	CBAB	
O=C(Cn1[nH]c(=O)ccc1=O)N1CCSCC1	61960583	RIGOXSKSGONPBI-UHFFFAOYSA-N	255.299	-0.888	0	40	CBAB	
CON(C)C(=O)C1CN(C(=O)c2cnccn2)C1	70809215	QJQUIJGVYYZRNH-UHFFFAOYSA-N	250.258	-0.432	0	40	CBAB	
COCCCNC(=O)[C@H](C)N1CCN(C[C@H](C)O)CC1	71877393	XJVLFXOIVQPNCX-STQMWFEESA-N	287.404	-0.474	0	40	CBAB	
O=C(c1cn([C@@H]2CCNC2)nn1)N1CCOCC1	72208480	CAGMIEPFLAZJFE-SECBINFHSA-N	251.290	-0.715	0	40	CBAB	
Cc1cnn(CC(=O)N2CCO[C@@](C)(C(N)=O)C2)c1	72378249	RYMSMHULCOEEIN-GFCCVEGCSA-N	266.301	-0.706	0	40	CBAB	
CN1CCO[C@@](C)(C(=O)NCc2nccn2C)C1	72378299	JECFSWRQWBUCTH-GFCCVEGCSA-N	252.318	-0.243	0	40	CBAB	
CN1N=C(C(=O)N2CCO[C@H](CC(=O)O)C2)CCC1=O	91292730	MKWMTVLKTQTCNY-MRVPVSSYSA-N	283.284	-0.703	0	40	CBAB	
O=C(NCCN1CCOCC1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O	102313739	ZRYNEBVSYYYBCZ-YFKTTZPYSA-N	296.323	-0.911	0	40	CBAB	
Cc1noc(CNC(=O)[C@]2(C)CN(C)CCO2)n1	205680862	DLVZHLHZWNGJGU-NSHDSACASA-N	254.290	-0.285	0	40	CBAB	
Cc1noc(-c2cn(CCNC(=O)c3cc[nH]n3)nn2)n1	225584089	RGCLSHGQJKKZSS-UHFFFAOYSA-N	288.271	-0.210	0	40	CBAB	
COCC(=O)N[C@@H]1CN(Cc2ccncc2C)C[C@H]1O	257215160	COYMEDIZLYPXEN-CHWSQXEVSA-N	279.340	-0.302	0	40	CBAB	
CCc1nnc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)s1	575425297	XULUAPIMDSRAFJ-PHDIDXHHSA-N	288.354	-0.204	0	40	CBAB	
CN1C[C@H](CO)CC12CN(C(=O)C1CC(O)C1)C2	585093936	QLWAHLXIGQWDCF-KPPDAEKUSA-N	254.330	-0.718	0	40	CBAB	
O=C(C[C@@H](NCCOCCO)C(=O)O)Nc1cccnc1	4330014	OPBVDOREWYWKAM-LLVKDONJSA-N	297.311	-0.538	0	40	CBAB	
O=C(COC(=O)CCn1cnnn1)Nc1nccs1	9225775	NWDBZKDPCHUVRC-UHFFFAOYSA-N	282.285	-0.298	0	40	CBAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(N)=O)cc1	10518392	FTRAISGNTUWGMU-SSDOTTSWSA-N	285.325	-0.203	0	40	CBAB	
O=c1[nH]/c(=C/c2ccco2)c(=O)[nH]/c1=C\c1ccco1	12374870	PWTFNCDCTPQGDG-NTLHZVPKSA-N	270.244	-0.093	0	40	CBAB	
C[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)[C@H]1CCCO1	27878546	JEEHSQPJCTUEFT-DTWKUNHWSA-N	267.285	-0.780	0	40	CBAB	
CNC(=O)NC(=O)[C@H](C)N1CCC2(CC1)OCCO2	28077412	GPDMMUBAEXPPCP-VIFPVBQESA-N	271.317	-0.331	0	40	CBAB	
O=C1[C@@H]2CSCN2C(=O)CN1CCN1CCOCC1	31794572	UCSUAQOIKBGNNS-JTQLQIEISA-N	285.369	-0.938	0	40	CBAB	
O=C1CCSC[C@@H](C(=O)N[C@H]2CCSC2=O)N1	75171404	RUOPEQFIEKJMFW-BQBZGAKWSA-N	274.367	-0.244	0	40	CBAB	
O=C(OC[C@H]1CO1)[C@H]1C[C@@H]2O[C@@H]2C[C@@H]1C(=O)OC[C@@H]1CO1	113845719	ITZGNPZZAICLKA-ROUNHJLISA-N	298.291	-0.336	0	40	CBAB	
COCCC(=O)NCCn1c(O)nc2ncccc2c1=O	575607250	YKDWPTCDYMKKDT-UHFFFAOYSA-N	292.295	-0.350	0	40	CBAB	
Cc1nnc(SCC(=O)NCC(C)C)n(N)c1=O	5994584	OXFBCBMCAWVQPE-UHFFFAOYSA-N	271.346	-0.475	0	40	CBAB	
O=c1cc(Cn2nnc(-c3ccccc3)n2)[nH]c(=O)[nH]1	6560080	ILKIVFWTIIXFCX-UHFFFAOYSA-N	270.252	-0.235	0	40	CBAB	
Cc1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)no1	8132160	LTBULTGAIJAEFX-UHFFFAOYSA-N	275.268	-0.222	0	40	CBAB	
O=C(COC(=O)c1ccc[nH]c1=O)NC[C@@H]1CCCO1	8586373	GTJXSGVJWOCVBK-VIFPVBQESA-N	280.280	-0.173	0	40	CBAB	
CCOC(=O)N1CCN(Cc2cc(=O)[nH]c(O)n2)CC1	20031261	JIYKVXCZTHDDGN-UHFFFAOYSA-N	282.300	-0.250	0	40	CBAB	
CNC(=S)N[C@H]1C2CN3CCN(C2)CC1(C)C3	20146089	KQAJUZHBKLWKBA-YZRBJQDESA-N	254.403	-0.284	0	40	CBAB	
CCn1c2c(c(=O)n(C)c1=O)[C@H](C(=O)O)CC(=O)N2	20214918	ZSESBLVZMQORIM-RXMQYKEDSA-N	267.241	-0.923	0	40	CBAB	
O=C(O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1	21962949	WHJVNTOKMOUOMI-WCBMZHEXSA-N	271.294	-0.105	0	40	CBAB	
COc1ccc(C(=O)[C@@H](C)N)cc1S(N)(=O)=O	22048531	WPSMZEMNPMLDJY-ZCFIWIBFSA-N	258.299	-0.128	0	40	CBAB	in-vitro
Cn1c(=O)ccn(CC(=O)NCC2CCC2)c1=O	26146250	RHHCXKCUMFFATI-UHFFFAOYSA-N	251.286	-0.537	0	40	CBAB	
CCN1CCN(CCNC(=O)c2cnccn2)CC1	42590193	FRLAZBNBVCWQEO-UHFFFAOYSA-N	263.345	-0.156	0	40	CBAB	
C[C@@H](Cn1cccn1)NC(=O)[C@H]1CCC(=O)NC1	48127282	QKAYFSUFMKAXJT-UWVGGRQHSA-N	250.302	-0.086	0	40	CBAB	
CN(C)C(=O)CN1CCC(NC(=O)[C@@H]2CCCO2)CC1	68574090	ZVAUJBNKFHIJJL-LBPRGKRZSA-N	283.372	-0.166	0	40	CBAB	
C[C@@H](NC[C@@H]1CN(C)CCO1)C(=O)NCC(F)(F)F	69513784	LQTKATFPCLSJQL-RKDXNWHRSA-N	283.294	-0.026	0	40	CBAB	
CS(=O)(=O)NCC(=O)N1CCC(c2cnccn2)CC1	72386059	IPUDFCHAHVAQOL-UHFFFAOYSA-N	298.368	-0.268	0	40	CBAB	
CN1CCO[C@@H](CNCCCS(C)(=O)=O)C1	75133294	QXCVJXVJTPULHU-JTQLQIEISA-N	250.364	-0.659	0	40	CBAB	
O=C(C1CCOCC1)N1CCN2C(=O)NC[C@H]2C1	77266121	FVRWJLYITMIMMB-JTQLQIEISA-N	253.302	-0.351	0	40	CBAB	biogenic,in-vitro
COCCCNC(=O)[C@H]1CC(=O)N(c2cnn(C)c2)C1	96192282	WMPBFBUCOHVZMA-JTQLQIEISA-N	280.328	-0.074	0	40	CBAB	
CN1C(=O)[C@]2(C[C@@H]2C(=O)NCCN)c2ccccc21	96243447	SLELVYWBQPXNDR-QMTHXVAHSA-N	259.309	-0.004	0	40	CBAB	
COC(=O)C1=C(NN)N[C@H](C(=O)c2ccccc2)C1=N	100983688	SVFZGPVEBJLJFE-JTQLQIEISA-N	274.280	-0.291	0	40	CBAB	
O=C(NCCn1nnc2ccccc2c1=O)c1cnc[nH]1	238934879	VKEPMYXEGRNKPG-UHFFFAOYSA-N	284.279	-0.055	0	40	CBAB	
CO[C@@H]1CSC2(C1)CN(C(=O)CS(C)(=O)=O)C2	247848753	NSWXDRQSNUZBLP-QMMMGPOBSA-N	279.383	-0.236	0	40	CBAB	
CC(=O)NC[C@]1(O)CCN(Cc2ccncc2C)C[C@H]1O	257232600	GLPCSPDPBYWBRR-HUUCEWRRSA-N	293.367	-0.176	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)CCc1cccnc1	585182325	LAFXUWLWMZVZIN-OLZOCXBDSA-N	290.367	-0.193	0	40	CBAB	
O=C(CCn1cccc1)N[C@@H]1COC[C@@H](O)[C@H]1O	585285791	SEJNJGMEOWGZRE-FOGDFJRCSA-N	254.286	-0.885	0	40	CBAB	
COCCN1CCO[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]21	1565551960	XVDCWTPYHPWWBJ-BJJPWKGXSA-N	296.367	-0.563	0	40	CBAB	
Cc1cncc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)n1	1889101200	OSLDQIXHZGFFPS-GFCCVEGCSA-N	292.339	-0.151	0	40	CBAB	
O=C(N[C@@H](CO)C(=O)O)c1cnc2ccccc2n1	1696421	LGAAZSQTJQTRJH-JTQLQIEISA-N	261.237	-0.195	0	40	CBAB	
CCOCCCNS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	2926006	AWDJQFPUQLOWHF-UHFFFAOYSA-N	291.329	-0.923	0	40	CBAB	
CO[C@@H]1[C@H](CO)O[C@H](n2cnc3c(=S)[nH]cnc32)[C@@H]1O	4963085	AOZLMQFOLODHRC-POYYFJLXSA-N	298.324	-0.246	0	40	CBAB	
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@@H]12	7997906	ZSKVGTPCRGIANV-ZKWXMUAHSA-N	299.352	-0.176	0	40	CBAB	
COC(=O)C1CCN(Cc2nc(N)nc(N(C)C)n2)CC1	14137935	BWQYBMOLBAULII-UHFFFAOYSA-N	294.359	-0.095	0	40	CBAB	
Cc1cc(O)c2c(c1)C(=O)C1=C[C@H](O)[C@H](O)[C@H](O)[C@@H]1[C@H]2O	14960115	XIPSQZAAFLSFAV-AOOQXXKVSA-N	292.287	-0.431	0	40	CBAB	
O=C1CN([C@H](Cc2ccccc2)C(=O)O)CC(=O)N1	16675877	ISOITVOMWIJLHA-SNVBAGLBSA-N	262.265	-0.359	0	40	CBAB	
COC(=O)[C@H](C)NC(=O)c1ccc(-n2cnnn2)cc1	20722720	WOMBYAGPSJMTAH-QMMMGPOBSA-N	275.268	-0.046	0	40	CBAB	
O=c1[nH]c(O)ncc1S(=O)(=O)NCc1cccnc1	32554069	LNXXFLSVLVGGGQ-UHFFFAOYSA-N	282.281	-0.651	0	40	CBAB	
COCCNC(=O)c1nn(C)c2c1CS(=O)(=O)CC2	41070317	NPTRRSGFZMKBTE-UHFFFAOYSA-N	287.341	-0.733	0	40	CBAB	
C[C@@H]1CCCN(CCNC(=O)Cn2cnnn2)C1	46879767	SZEZPFHIIQWSOA-SNVBAGLBSA-N	252.322	-0.479	0	40	CBAB	
O=C(NCc1n[nH]c(=O)[nH]1)[C@H]1COc2ccccc21	75093060	FCFPOSGZRULQDP-QMMMGPOBSA-N	260.253	-0.110	0	40	CBAB	
Cn1c(=O)[nH]cc(C(=O)NCc2cccnc2)c1=O	75172469	UTTPMQLMDDIFDZ-UHFFFAOYSA-N	260.253	-0.601	0	40	CBAB	
Cn1c(=O)[nH]c(N)c(C(=S)NC(=O)c2ccco2)c1=O	75172769	BBMPERSTUKIXEO-UHFFFAOYSA-N	294.292	-0.646	0	40	CBAB	
COC(=O)/C=C1\Nc2c(N)nc(N)nc2NC1=O	104190092	JFOWSHXMHPPEJZ-IHWYPQMZSA-N	250.218	-0.938	0	40	CBAB	
O=c1c2c([nH]c3nc(N4CCCC4)nn13)CCNC2	110756222	IQGNNDXNQONCQF-UHFFFAOYSA-N	260.301	-0.337	0	40	CBAB	
CCN1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)CC[C@@H]2C1	1565542408	ZIUWUELNYLPETH-VXGBXAGGSA-N	293.371	-0.002	0	40	CBAB	
Cc1cc(N2CC[C@]3(C2)NC(=O)NC3=O)n2nccc2n1	1888854027	WOEDPCYADLOFPS-CYBMUJFWSA-N	286.295	-0.174	0	40	CBAB	
CCOC(=O)[C@](C)(CC)Nc1n[nH]c(=O)[nH]c1=O	264341	NCJAXFJTHHYDCT-JTQLQIEISA-N	256.262	-0.398	0	40	CBAB	
C[C@@H]1C[C@H]1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	3285306	JCOWOUXBDIJURD-RNFRBKRXSA-N	295.295	-0.952	0	40	CBAB	
OC[C@@H]1O[C@@H](n2ccc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O	4975042	OYPIKKDDJHSVOA-PRKAOEEVSA-N	283.309	-0.295	0	40	CBAB	
CCOC(=O)c1cnc(N2CCN(C)CC2)nc1N	7499310	WBFVQYOPZNDLGX-UHFFFAOYSA-N	265.317	-0.013	0	40	CBAB	
CC(C)C(=O)Nc1ccn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n1	17703987	PDTIVAGPIHEWDX-KKZNHRDASA-N	297.311	-0.522	0	40	CBAB	
NS(=O)(=O)c1ccc(CCn2cnnn2)cc1	32222211	FAIZABXKGQDINC-UHFFFAOYSA-N	253.287	-0.437	0	40	CBAB	
O=C(O)CNC(=O)CNC(=O)Cn1ccc2ccccc21	40313096	CEFOYQJMGXGKSQ-UHFFFAOYSA-N	289.291	-0.042	0	40	CBAB	biogenic
COC(=O)CN1CCN(c2cc(C)nc(N)n2)CC1	49432185	HEYJWIHCMWRPEE-UHFFFAOYSA-N	265.317	-0.338	0	40	CBAB	
C[C@H](O)CN1CCN(C(=O)[C@@H](C)N2CCCCC2=O)CC1	71871506	IXNAJDJUEZWOPO-QWHCGFSZSA-N	297.399	-0.088	0	40	CBAB	
CCN(CC)CC(=O)N1CCS(=O)(=O)C[C@@H]1C	96417851	YTGBGSPETKBJOZ-JTQLQIEISA-N	262.375	-0.026	0	40	CBAB	
N[C@H]1CCCN(S(=O)(=O)c2ccc[nH]c2=O)C1	96516503	GABBIRWWLTWLSF-QMMMGPOBSA-N	257.315	-0.513	0	40	CBAB	
CN[C@@H]1CCN(S(=O)(=O)c2cccc(C(N)=O)c2)C1	98020700	ICGAHGYBSXSVDI-SNVBAGLBSA-N	283.353	-0.232	0	40	CBAB	
COC(=O)[C@@H]1[C@H](O)[C@H](O)CN1C(=O)OC(C)(C)C	139624372	CJRMRCKYHVRIFE-GJMOJQLCSA-N	261.274	-0.500	0	40	CBAB	
COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CN)cc1	218072095	CGGWYKDEXDZBRG-IJLUTSLNSA-N	270.354	-0.138	0	40	CBAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cnn(C)c1	585288286	UAXLFKAIMXOQDT-UTUOFQBUSA-N	283.328	-0.079	0	40	CBAB	
CCN(CC)CCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	8615497	SOANOPWLGSWTRT-UHFFFAOYSA-N	294.359	-0.286	0	40	CBAB	
CNc1nc(OC)nc(-n2cnc(SCC(N)=O)n2)n1	15670801	KTVHXXRATQNZQD-UHFFFAOYSA-N	296.316	-0.920	0	40	CBAB	
CCOC(=O)C(NS(=O)(=O)CC)C(=O)OCC	36818287	ULRMUISWPAZOEN-UHFFFAOYSA-N	267.303	-0.580	0	40	CBAB	in-vitro
C[C@@H](C(=O)N1CCO[C@H](C(=O)O)C1)n1cccn1	43700839	JCJAXXJTQASXAJ-IUCAKERBSA-N	253.258	-0.244	0	40	CBAB	
COCCCNC(=O)[C@@H](C)N1CCO[C@H](CN(C)C)C1	69819044	JKPTVWCKPPFJAW-CHWSQXEVSA-N	287.404	-0.210	0	40	CBAB	
CCOc1cc(CNC(=O)C[C@@H]2NC(=O)NC2=O)ccn1	97742936	FUFWOESZWXRJCT-VIFPVBQESA-N	292.295	-0.305	0	40	CBAB	
O=C(OC[C@@H]1CO1)[C@@H]1C[C@H]2O[C@@H]2C[C@H]1C(=O)OC[C@@H]1CO1	100038568	ITZGNPZZAICLKA-WGWHJZDNSA-N	298.291	-0.336	0	40	CBAB	
O=C(Cn1cccn1)N1CC[C@@](O)(CN2CCCC2)C1	257314848	UYTQELXHQNEBAA-CQSZACIVSA-N	278.356	-0.058	0	40	CBAB	
CC1(C)O[C@H]([C@@H]2COC(=S)O2)[C@@H]([C@H](O)CO)O1	5203058	NJLXGKVZITUJKZ-ULAWRXDQSA-N	264.299	-0.440	0	40	CBAB	
CS(=O)(=O)c1nc2ccccc2n1CC(N)=O	21577376	HWMWSPPSVUWBFX-UHFFFAOYSA-N	253.283	-0.075	0	40	CBAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1[nH]nc2c1CCC2	49679047	HSXVRUASWKNSEB-SSDOTTSWSA-N	269.326	-0.185	0	40	CBAB	
C[C@]1(C(=O)N2CCOCC2)CN(c2cnccn2)CCO1	72379464	LNCBXIBSDWQOKU-CQSZACIVSA-N	292.339	-0.069	0	40	CBAB	
Cc1nccc([C@@]2(C)CN(CC(N)=O)CCO2)n1	205680800	DTLNFALYRDFGSP-GFCCVEGCSA-N	250.302	-0.182	0	40	CBAB	
CN(CC(=O)O)c1cc(N2CCOCC2)ncn1	225594874	NABNIZXDQVTZBO-UHFFFAOYSA-N	252.274	-0.166	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)COc1cccnc1	257233876	GRDPQLZZZJKCHB-NEPJUHHUSA-N	292.339	-0.747	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)COc2ccccc2F)CCN1	257302069	SBHMICQLSNGOMC-LLVKDONJSA-N	295.314	-0.249	0	40	CBAB	
Cc1ccc(CNCCN[C@H]2CS(=O)(=O)C[C@H]2O)cc1	575421208	NQHOPJGYRFCMRS-UONOGXRCSA-N	298.408	-0.168	0	40	CBAB	
CN(C(=O)c1cn[nH]c1)C1CN(c2ccc3nncn3n2)C1	585592561	IXZSLIBGQZNMJK-UHFFFAOYSA-N	298.310	-0.192	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)CCCn2cccn2)[C@@H]1O	643585403	GXTGVZFQTTYHTP-BZPMIXESSA-N	297.355	-0.198	0	40	CBAB	
CN1C[C@H]2CN(C(=O)c3cnco3)CC[C@@H]2OCC1=O	2037983698	CPDHMKVSCYNUAL-UWVGGRQHSA-N	279.296	-0.006	0	40	CBAB	
CNC(=O)COC(=O)Cn1cnc2ccccc2c1=O	6544493	IBXFBEXTHIUAES-UHFFFAOYSA-N	275.264	-0.314	0	40	CBAB	
Cc1cc(NC(=O)C(=O)NN2CCN(C)CC2)no1	9909608	LCMKIKOZXBIUTL-UHFFFAOYSA-N	267.289	-0.800	0	40	CBAB	
O=c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)c[nH]1	36828945	VFQJLRRDCAVUDK-QMMMGPOBSA-N	258.299	-0.168	0	40	CBAB	
CN1CCN(C(=O)Nc2cnn(CC(N)=O)c2)CC1	65492933	DITLFOZXXWPWIN-UHFFFAOYSA-N	266.305	-0.852	0	40	CBAB	
CC(C)Cn1c(N)nc2c1c(=O)n(C)c(=O)n2C	72226879	PWKLFSQMEBWRSR-UHFFFAOYSA-N	251.290	-0.328	0	40	CBAB	
CN(C)CC(=O)N1CC[C@@H]2[C@H]1CC(=O)N2c1cnn(C)c1	96245988	PDJYMPAUIGXSKZ-VXGBXAGGSA-N	291.355	-0.312	0	40	CBAB	
N[C@H]1CCc2c(ccc(=O)n2CCN2CCOCC2)C1	306138116	RPQICAGBWFYOOJ-ZDUSSCGKSA-N	277.368	-0.004	0	40	CBAB	
CC(=O)N1CCN([C@H]2CCN(C3COC3)CC[C@@H]2O)CC1	1615156838	XPSZBDBIYGOPRA-GJZGRUSLSA-N	297.399	-0.625	0	40	CBAB	
CCc1ncnc(N2CC(N3C(=O)CNC3=O)C2)c1F	1776009668	WEMZDZBEFQITRU-UHFFFAOYSA-N	279.275	-0.082	0	40	CBAB	
CC(=O)Nc1nc(NC(C)=O)n2c(NC(C)=O)nnc2n1	1279960	XHOZNMSNQDDMDR-UHFFFAOYSA-N	292.259	-0.606	0	40	CBAB	
Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)n1	1611080	RAJMXAZJKUGYGW-POYBYMJQSA-N	291.200	-0.388	0	40	CBAB	in-vivo
CC(C)C[C@@H]1NC(=O)[C@@](O)(C(F)(F)F)NC1=O	2192251	BSGGWUAEUBZOCQ-YLWLKBPMSA-N	254.208	-0.102	0	40	CBAB	
O=C(NCCNC(=O)c1cnccn1)c1cnccn1	2749775	MQKFMDLVLSVDJR-UHFFFAOYSA-N	272.268	-0.574	0	40	CBAB	
COCCOC(=O)[C@@H](CC(=O)O)N1CCOCC1	4487225	YIGCKFFLRKUIIW-SECBINFHSA-N	261.274	-0.649	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](O)CO1	4823958	NCOXWUCHLQRZJI-XVMARJQXSA-N	251.246	-0.951	0	40	CBAB	
CSCC[C@@H](NC(C)=O)C(=O)N[C@H](C)C(N)=O	4902345	JBZDXPKQUXLRNK-HTRCEHHLSA-N	261.347	-0.766	0	40	CBAB	
CSc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)n[nH]c12	5424976	DIQKJLLWWOYCKY-PIBYNTJDSA-N	298.324	-0.771	0	40	CBAB	
CN1CCN(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CC1	6126034	RKFNFMGCNUMUJY-MNOVXSKESA-N	267.329	-0.068	0	40	CBAB	
O=C(Cn1nnc2ccccc21)N[C@H]1CCS(=O)(=O)C1	32611643	MRLODWQDEHVONS-VIFPVBQESA-N	294.336	-0.265	0	40	CBAB	
CN(c1ncnc2c1NC(=O)CN2)[C@H]1CCS(=O)(=O)C1	41121576	AXBOHKIXTOYUCY-ZETCQYMHSA-N	297.340	-0.536	0	40	CBAB	
Cn1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1=O	51150933	OPVNOSTXLAMNMZ-UHFFFAOYSA-N	285.369	-0.538	0	40	CBAB	
CC(C)(O)CN1CCN(C(=O)CN2CCCC2=O)CC1	69898869	HVSCLZRTVCWDEM-UHFFFAOYSA-N	283.372	-0.476	0	40	CBAB	
O=C([C@@H]1CC2(CCNCC2)CN1)N1CC(n2cccn2)C1	72129626	CJPLRZWQEZAHAR-ZDUSSCGKSA-N	289.383	-0.002	0	40	CBAB	
NS(=O)(=O)NCc1ccc(N2CCOCC2)nc1	89794247	UXBXQUQGRQIZIX-UHFFFAOYSA-N	272.330	-0.789	0	40	CBAB	
CN1C(=O)CO[C@H]2CN(C(=O)c3cccnc3)C[C@@H]21	96246267	OKBMWIDKLCMMHB-QWRGUYRKSA-N	261.281	-0.237	0	40	CBAB	
Cc1nc(CN(C)S(C)(=O)=O)[nH]c(=O)c1CC(=O)O	223179089	WEZIJJQYOXLZPK-UHFFFAOYSA-N	289.313	-0.903	0	40	CBAB	
CN(C)C(=O)[C@H]1CN(C(=O)c2cnn(C)c2)CCN1C	257309770	UCHZCEVULAMEJB-LLVKDONJSA-N	279.344	-0.736	0	40	CBAB	
CCOCCN1C[C@@H](O)[C@H](NC(=O)c2ccccn2)C1	1190668392	SZTUTIGCKUCAJX-CHWSQXEVSA-N	279.340	-0.107	0	40	CBAB	
NCC(=O)N/C(=C\c1ccccc1)C(=O)NCC(=O)O	1737832	IQYBRBKOZBXDAC-POHAHGRESA-N	277.280	-0.697	0	40	CBAB	
CC(=O)c1ccc(N[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)cc1	5314052	PUVMKNXMLUAURC-ZDEQEGDKSA-N	267.281	-0.260	0	40	CBAB	
NC(=O)c1ccccc1NC(=O)C(=O)Nc1n[nH]c(N)n1	8653659	GJECZWIUEFUNOS-UHFFFAOYSA-N	289.255	-0.937	0	40	CBAB	
CC(C)Cn1nnnc1SCC(=O)N1CCNC1=O	12593922	QTRNVBXZGFTBNF-UHFFFAOYSA-N	284.345	-0.027	0	40	CBAB	
CCNC(=O)NC(=O)CN1CCN(C(=O)N(C)C)CC1	29925285	UWTCJHJSCUDHOL-UHFFFAOYSA-N	285.348	-0.869	0	40	CBAB	
CNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1	30493696	QWMGQMVXUZNDTO-UHFFFAOYSA-N	250.301	-0.758	0	40	CBAB	in-vitro
CS(=O)(=O)N1CCC[C@H](C(=O)NCCCC(=O)O)C1	37434289	UGIXCKYZXMORCA-VIFPVBQESA-N	292.357	-0.361	0	40	CBAB	
O=C(NCc1nnc2n1CCC2)c1ccc(=O)[nH]n1	40490017	UTNDFXHUMZPIEC-UHFFFAOYSA-N	260.257	-0.762	0	40	CBAB	
CC(C)CCN1CCN(CC(=O)NC(N)=O)CC1	47870047	CCWACOQORHPEIC-UHFFFAOYSA-N	256.350	-0.155	0	40	CBAB	
Cn1nc2c(cc1=O)CN(C[C@@H](O)Cn1cccn1)CC2	76064590	UKEFHZCICPALTG-GFCCVEGCSA-N	289.339	-0.604	0	40	CBAB	
CC(C)N1C[C@@H](C(=O)N[C@@H]2CCC(=O)NC2=O)CC1=O	89754033	FXONFBUUSKSADT-DTWKUNHWSA-N	281.312	-0.835	0	40	CBAB	
CCCCN1C(=O)[C@H]2NN=C(C(=O)OCC)[C@@H]2C1=O	101023268	YXZHJOOXNVZNML-SFYZADRCSA-N	267.285	-0.338	0	40	CBAB	
CCS(=O)(=O)N(C)CC(=O)N1CCOCC1	171105238	UWGZVMHRQHISKM-UHFFFAOYSA-N	250.320	-0.873	0	40	CBAB	
O=C([C@H]1CNCc2ccnn2C1)N1CCOCC1	306140273	UOPVDLGXKMHCIX-JTQLQIEISA-N	250.302	-0.539	0	40	CBAB	
CNC(=O)CN1CCC[C@](O)(CCC(=O)N(C)C)C1	585277372	VQZUVYONSVAMEO-ZDUSSCGKSA-N	271.361	-0.572	0	40	CBAB	
CN1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CCO2	1565544758	QGRMIIFZPAYENN-UKTARXLSSA-N	296.367	-0.562	0	40	CBAB	
O=C(NCCO)C(=O)NC[C@H]1OCCc2ccccc21	2503876	XCMVYQJEBQWXCD-GFCCVEGCSA-N	278.308	-0.475	0	40	CBAB	
Cn1nccc1C(=O)NC(=S)N1CCC[C@@H](C(N)=O)C1	2745607	WXKHWSTXALGUNS-MRVPVSSYSA-N	295.368	-0.368	0	40	CBAB	
CCOC(=O)c1c(O)[n+]([O-])c2ccccc2[n+]1[O-]	5710094	WOPUTFAYMWSMQO-UHFFFAOYSA-N	250.210	-0.011	0	40	CBAB	
Nc1ncnc2c1ncn2C[C@H](O)CN1CCOCC1	28617345	XMWCFQDRGGOBRV-SECBINFHSA-N	278.316	-0.898	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)c2cnccn2)C1	29207377	NLVKALLAQLDHRK-SECBINFHSA-N	284.341	-0.370	0	40	CBAB	
COC[C@H](C)NC(=O)C1CN(S(C)(=O)=O)C1	70817189	CHOHRZCXAFPVPJ-ZETCQYMHSA-N	250.320	-0.971	0	40	CBAB	
C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccc2c(c1)OCO2	74756126	OVOKURYRIPZMJA-QMMMGPOBSA-N	298.320	-0.076	0	40	CBAB	
Cn1nccc1Cn1c(=O)[nH]c2cccnc2c1=O	89741137	KJBWWUKHLKKPKO-UHFFFAOYSA-N	257.253	-0.133	0	40	CBAB	
Cc1cc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)no1	575423537	GGDDQRSQGQSOSG-RNFRBKRXSA-N	257.271	-0.322	0	40	CBAB	
O=CN1CCN(C[C@@H](O)CN2CCCCC2)CC1	1691113	GAUYDPLFKRENDX-ZDUSSCGKSA-N	255.362	-0.393	0	40	CBAB	in-vitro
NC(=O)[C@H]1C[C@@]2(NC(=O)NC2=O)c2cc(F)ccc2O1	3776058	WAAPEIZFCHNLKK-PRHODGIISA-N	279.227	-0.503	0	40	CBAB	
Cn1cnc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1=S	4919382	KAFKQYRSRIAGNP-LHGNLISDSA-N	298.324	-0.889	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C\C(=O)NC(C)(C)CO	5327970	RDOXEPCIIOQMQN-PLNGDYQASA-N	267.285	-0.728	0	40	CBAB	
CN(C)S(=O)(=O)c1cccc(CN2CCNC(=O)C2)c1	16585607	ZHJLGHSVYXLVJM-UHFFFAOYSA-N	297.380	-0.131	0	40	CBAB	
CSC[C@H](CO)NC(=O)/C=C\c1c(C)[nH]c(=O)[nH]c1=O	17041720	OEDKPFMHPGEJKW-VEMNSZJBSA-N	299.352	-0.775	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(Cc2cnc(N(C)C)nc2)CCO1	19746860	RCAQIVNCIVDHCY-CQSZACIVSA-N	293.371	-0.121	0	40	CBAB	
COCCCNC(=O)c1ccc(=O)n(CCOC)n1	40467788	MLNCWPCEWAHKHC-UHFFFAOYSA-N	269.301	-0.344	0	40	CBAB	
CCOCCN1CCN(CC(=O)N2CCNC2=O)C[C@@H]1C	69706825	FWVLGEDQMGXQFV-LBPRGKRZSA-N	298.387	-0.419	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@@H]2OCCN(CC3CC3)[C@H]2C1	108524472	XMXPUWBDCQZCRG-KBPBESRZSA-N	295.383	-0.166	0	40	CBAB	
OC[C@H](O)[C@@H](O)[C@H](O)c1cnn(Cc2ccccc2)n1	247736575	LFRIJEHIDUDBRU-YNEHKIRRSA-N	279.296	-0.926	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2ccnn2C)C1	257322914	WHZCAFGGBNVWIT-SNVBAGLBSA-N	279.344	-0.830	0	40	CBAB	
O=C1C=C[C@@H](CCCCCn2ccc(=O)[nH]c2=O)C(=O)N1	5161507	PQNZQPUVPJLCDI-SNVBAGLBSA-N	291.307	-0.074	0	40	CBAB	
CN(C)C(=O)N1CCN(C(=O)CNC(=O)C(C)(C)C)CC1	31507561	XAGTZBCQPBOAQE-UHFFFAOYSA-N	298.387	-0.026	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)cn1	40105621	GQUFYNVWCMEQPO-UHFFFAOYSA-N	287.341	-0.052	0	40	CBAB	
O=S1(=O)C=C[C@H](NC(=S)OCCOCCO)C1	40168496	PATBUAAQGGWDSK-QMMMGPOBSA-N	281.355	-0.803	0	40	CBAB	
CCCn1nc(C(=O)N[C@H]2CCS(=O)(=O)C2)ccc1=O	40467917	VSIIOMCWAIZPRY-VIFPVBQESA-N	299.352	-0.430	0	40	CBAB	
CCN(CC(=O)NC)S(=O)(=O)N1C[C@H](C)O[C@H](C)C1	42169802	RDCXUZBEVCOBCL-AOOOYVTPSA-N	293.389	-0.592	0	40	CBAB	
CC(=O)NC[C@]1(O)CN(C(=O)c2cccnc2C)C[C@H]1O	257267127	MGBSYCVQYHNBRT-OCCSQVGLSA-N	293.323	-0.926	0	40	CBAB	
Cc1cc2c(N3C[C@@H]4C(=O)NC(=O)[C@H]4C3)nccn2n1	1888901157	DPTLLBYILVBOBF-IUCAKERBSA-N	271.280	-0.253	0	40	CBAB	
COc1cnc(N2CCO[C@@H](C(=O)NC3CC3)C2)nc1	1889077171	RWGBRSRCNXVGJZ-LLVKDONJSA-N	278.312	-0.031	0	40	CBAB	
CCCn1c(N(C)C)nc2c1c(=O)n(C)c(=O)n2C	79040	BZOKIONDLZCPLU-UHFFFAOYSA-N	265.317	-0.090	0	40	CBAB	
CCOC(=O)[C@@H](C(N)=O)c1snnc1C(=O)OC	1416913	OGIVRUCIYWLJNI-SCSAIBSYSA-N	273.270	-0.543	0	40	CBAB	
O=C(NCCO)C(=O)NC[C@@H]1COc2ccccc2O1	4552608	ZEEXUZVDZMMPHF-SECBINFHSA-N	280.280	-0.949	0	40	CBAB	
C[C@@H]1C[C@@H]1C(=O)NCCC(=O)NC[C@@H](C)N1CCOCC1	30682806	FCZBZVHTLRBQGV-UPJWGTAASA-N	297.399	-0.014	0	40	CBAB	
COCCN(CC(=O)NC1CC1)CC(=O)N(C)C	40127623	DRLPYIPOOIRUOP-UHFFFAOYSA-N	257.334	-0.698	0	40	CBAB	
CCN(CC)S(=O)(=O)N[C@H]1CCCCNC1=O	40527168	YGCRGBAWPYEUKK-VIFPVBQESA-N	263.363	-0.169	0	40	CBAB	
O=C(Cn1nnc2ccccc2c1=O)NC[C@H]1CCOC1	41371752	XISAXVXFFWEGOP-SNVBAGLBSA-N	288.307	-0.056	0	40	CBAB	
CNC(=O)[C@@H]1C[C@@H]2CCN(C(=O)N(C)C)C[C@H]2O1	96042987	SNIXJIKGJAODDJ-LPEHRKFASA-N	255.318	-0.107	0	40	CBAB	
O=C(c1ccccc1)N(CCO)[C@@H]1CS(=O)(=O)C[C@H]1O	217343172	YLFHKKWKOQEICM-VXGBXAGGSA-N	299.348	-0.721	0	40	CBAB	
CN(C)S(=O)(=O)N1CCO[C@H](c2nccnc2N)C1	257214155	CKVFCKJIDJAZNN-QMMMGPOBSA-N	287.345	-0.762	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)CCn2nccc2C)CCN1C	257284355	PCIVVHUOFYYJLJ-LBPRGKRZSA-N	293.371	-0.530	0	40	CBAB	
CN1C[C@@H]2COCCN2C2(C1)CN(C1CCOCC1)C2	604381977	XIYOXIAMONHXQH-CQSZACIVSA-N	281.400	-0.134	0	40	CBAB	biogenic,in-vitro
O=C1CO[C@H](CN2CCC[C@H](NC(=O)C3CC3)C2)CN1	2086929491	STYBREFONYFFDU-RYUDHWBXSA-N	281.356	-0.508	0	40	CBAB	
CNC[C@@H](O)c1ccc(OS(=O)(=O)O)c(O)c1	31706257	AELFRHHZGTVYGJ-MRVPVSSYSA-N	263.271	-0.173	0	40	CBAB	in-vitro
CNC(=O)C(=O)Nc1cccc(-n2nnnc2C)c1	40287814	BTJBZRSBLIMGFF-UHFFFAOYSA-N	260.257	-0.345	0	40	CBAB	
CC(=O)N(C)CC(=O)NCc1nnc2ccccn12	46318978	HRQOWBCOXKVMMN-UHFFFAOYSA-N	261.285	-0.176	0	40	CBAB	
COCCCNC(=O)CN1CCC2(CC1)OCCO2	47496700	RUCYMORAVRMPRS-UHFFFAOYSA-N	272.345	-0.022	0	40	CBAB	
O=C(O)CCNCc1cnc(N2CCOCC2)nc1	62717780	QWDJWEMZNDXMHN-UHFFFAOYSA-N	266.301	-0.123	0	40	CBAB	
O=C(O)[C@H]1COCCN1C(=O)CCn1ccnc1	88376090	AXTADFSZRMDGJK-SECBINFHSA-N	253.258	-0.415	0	40	CBAB	
O=S(=O)(CCCO)c1n[nH]c(Br)n1	95116243	HJZNOBNRBDKQJC-UHFFFAOYSA-N	270.108	-0.277	0	40	CBAB	
CN(CC(=O)NC(C)(CO)CO)c1ccccc1	195567825	OIYXMIHFSUGLJB-UHFFFAOYSA-N	252.314	-0.018	0	40	CBAB	
O=S1(=O)C[C@@H](O)[C@@H](N(CCO)Cc2ccccc2)C1	218639087	HHWSZRHCIALLQU-QWHCGFSZSA-N	285.365	-0.361	0	40	CBAB	
COCCNC(=O)[C@]12C[C@@H]1CCN2C(=O)c1cncnc1	2056225012	SBCWDHLHPLZRCW-FZMZJTMJSA-N	290.323	-0.156	0	40	CBAB	
CCNC(=O)OCCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O	1732753	IJCAGDIRHKOUNF-YNFQOJQRSA-N	282.296	-0.105	0	40	CBAB	
Cn1c(=O)c2c([S@@](C)=O)snc2n(C)c1=O	2183671	LKOAMSCNATZTLZ-INIZCTEOSA-N	259.312	-0.569	0	40	CBAB	
COCCNC(=O)c1nc(S(C)(=O)=O)ncc1Cl	27666133	XGVXVSJUFPMVIW-UHFFFAOYSA-N	293.732	-0.090	0	40	CBAB	
COCCN1C[C@@H](C(=O)N(C)CC(=O)O)CC1=O	37448070	YECVDXOEFMQEBF-QMMMGPOBSA-N	258.274	-0.976	0	40	CBAB	
O=C1CC[C@H](N2C(=O)c3ccccc3[C@H]2O)C(=O)N1	38351906	ZCJDRBLJNPFHHK-JOYOIKCWSA-N	260.249	-0.062	0	40	CBAB	
Cn1cc(S(=O)(=O)N[C@@H]2CCCCNC2=O)cn1	40528050	KUYALISXYUNZPV-SECBINFHSA-N	272.330	-0.633	0	40	CBAB	
C[S@@](=O)c1ccc(C(=O)N2CCO[C@@H](C(N)=O)C2)cc1	50854757	WLYORZXKOCOZRV-GIPWTMENSA-N	296.348	-0.250	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)NCCc2cccnc2)c1=O	69414947	OINOJHBRXZIYAG-UHFFFAOYSA-N	288.307	-0.699	0	40	CBAB	
CN1CCO[C@H](CNCC(=O)NC2CCCC2)C1	72267932	ASVXSMZRXIKFIM-GFCCVEGCSA-N	255.362	-0.035	0	40	CBAB	
Cc1nc(C2CN(S(=O)(=O)N(C)C)C2)cc(=O)[nH]1	72381789	VDWZSWDYPBTCCR-UHFFFAOYSA-N	272.330	-0.716	0	40	CBAB	
c1cnnc(NC[C@@H]2CN(CCn3cncn3)CCO2)c1	89794312	GXHBFXJPBOBJMB-GFCCVEGCSA-N	289.343	-0.119	0	40	CBAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCCO)c(F)c1	95461881	JBUHQGQXHBWNQV-UHFFFAOYSA-N	290.316	-0.479	0	40	CBAB	
COC(=O)c1ccn([C@H]2CC(=O)[C@H]3OC[C@H]2O3)n1	106883757	BCACUFSEGLKOPA-NMLBEHRDSA-N	252.226	-0.075	0	40	CBAB	
C[C@H](O)[C@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O	218766595	NUNKWNHLVNLUDZ-ONGXEEELSA-N	296.327	-0.763	0	40	CBAB	
O=C(NC[C@@H]1CC[C@]2(CNCCOC2)O1)c1cnccn1	503849330	QUXYBMRYSRDPLL-SMDDNHRTSA-N	292.339	-0.256	0	40	CBAB	
CNC(=O)[C@H]1COC2(CN(C(=O)C3(F)CCC3)C2)CN1C	575406738	RMDKEGJYJJGVCT-SNVBAGLBSA-N	299.346	-0.464	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)C2(N)CCCC2)[C@@H]1O	643585418	IQSGEWQLXZUVDF-MXWKQRLJSA-N	272.345	-0.604	0	40	CBAB	
COc1ccn([C@H]2OC(=O)C(C)(C)C2=O)c(=O)n1	1576061	FKVLZUQRQQCLOA-QMMMGPOBSA-N	252.226	-0.097	0	40	CBAB	
Nc1ccc(S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	4513768	XCNVFDDRUPMRPU-VSSNEEPJSA-N	287.337	-0.839	0	40	CBAB	
CSc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)C[C@H]1O	4946582	NRLCYKCBFVOHPH-DGAHNEANSA-N	297.340	-0.229	0	40	CBAB	
O=C(C[C@H](NCCCO)C(=O)O)Nc1cccnc1	5258837	OEABNLOURKBIHX-JTQLQIEISA-N	267.285	-0.165	0	40	CBAB	
CC1(C)O[C@@H]2[C@H](CO)O[C@H](n3ccc(N)nc3=O)[C@@H]2O1	5606792	UBGDNZQSYVIVHU-ZQNVIIHSSA-N	283.284	-0.765	0	40	CBAB	
C[C@@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(N)=O	7250437	ZMMFWUNZMCWBKG-SSDOTTSWSA-N	261.241	-0.307	0	40	CBAB	
Cc1nn(C)c(C)c1NC(=O)Cn1ccc(=O)[nH]c1=O	22838212	VHKYABRJAYEYKO-UHFFFAOYSA-N	277.284	-0.474	0	40	CBAB	
CN(C)C(=O)[C@H]1CCCN1CCN1C(=O)NC(C)(C)C1=O	26910621	BKPYFETUXGQGOD-SNVBAGLBSA-N	296.371	-0.131	0	40	CBAB	
O=S1(=O)CC[C@H](CNC(=S)OCCO)C1	40168160	FCGNOTHFWRADNN-SSDOTTSWSA-N	253.345	-0.696	0	40	CBAB	
Cc1nnc(C)n1-n1ccc2c(nnc3ccnn32)c1=O	40388072	JKUJMZMGYHKPNY-UHFFFAOYSA-N	282.267	-0.041	0	40	CBAB	
CC(C)CN1C[C@@H](C(=O)NCc2nnn[nH]2)CC1=O	44929281	KUDHZKZRKWGFCB-QMMMGPOBSA-N	266.305	-0.680	0	40	CBAB	
COc1ncccc1C(=O)NC1CCN(CC(N)=O)CC1	48262159	PSQFWNSEZZCJSQ-UHFFFAOYSA-N	292.339	-0.230	0	40	CBAB	
CN1CCCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	65427743	VIBQYKJMBHHFFG-SNVBAGLBSA-N	275.374	-0.479	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)c2ccn(C)c(=O)c2)CC1	71881030	UMLSPTLKHMERRW-CYBMUJFWSA-N	293.367	-0.086	0	40	CBAB	
Cc1n[nH]c([C@H]2CN(CCCS(C)(=O)=O)CCO2)n1	76047987	UOOIODHSUFENGI-SNVBAGLBSA-N	288.373	-0.079	0	40	CBAB	
Cc1ccc([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]([C@H](O)CO)O2)cc1C	95864396	PQJFQFWTXROJQA-KHMAMNHCSA-N	298.335	-0.208	0	40	CBAB	
COCCNC(=O)[C@H]1CC(=O)N(c2cnn(C)c2)C1	96192275	PKCIXRQXTMDNQV-VIFPVBQESA-N	266.301	-0.464	0	40	CBAB	
Cc1ccc(C2=NN[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)S2)cc1	248097825	OKAFFSMYYKLSPP-XZUYRWCXSA-N	298.364	-0.606	0	40	CBAB	
CN(C)C[C@@]1(O)CCN(C(=O)C(C)(C)n2cncn2)C1	257330506	XORXKKZOIJULFH-ZDUSSCGKSA-N	281.360	-0.462	0	40	CBAB	
CCOCCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	2191053	NSXICLGLBKUSQP-UHFFFAOYSA-N	281.316	-0.201	0	40	CBAB	
C[C@H]1[C@@H](N2CCOCC2)[N+]([O-])=C2CCc3nonc3[C@@]21O	19325159	MKTSMGVCGMWVPO-HJIKLVIJSA-N	294.311	-0.537	0	40	CBAB	
COC(=O)CNC(=O)c1ccccc1-n1cnnn1	20714435	HVXHXPVFUDUPEM-UHFFFAOYSA-N	261.241	-0.435	0	40	CBAB	
NS(=O)(=O)N1CCC(C(=O)NC2CCCC2)CC1	24648877	YFZVXLCRAGATPF-UHFFFAOYSA-N	275.374	-0.039	0	40	CBAB	
NC[C@H](O)COc1ccc(OC[C@@H](O)CN)cc1	26896268	WLRDKQUQWQBTNK-UWVGGRQHSA-N	256.302	-0.917	0	40	CBAB	
O=C1CCC(C(=O)NCCCOC[C@@H]2CCCO2)=NN1	40429527	WCYPDQYCSXTCGB-JTQLQIEISA-N	283.328	-0.046	0	40	CBAB	
O=C(NCCN1CCCCC1)N[C@@H]1CCS(=O)(=O)C1	42871470	JVGJMELSQYREKO-LLVKDONJSA-N	289.401	-0.041	0	40	CBAB	
C[C@H](CNC(=O)[C@@H](C)S(C)(=O)=O)N1CCOCC1	44949582	FCYUUGJIPMYBOY-NXEZZACHSA-N	278.374	-0.744	0	40	CBAB	
COC(=O)C1CCN(CCS(N)(=O)=O)CC1	71790830	AKYOQUSGOPGRHZ-UHFFFAOYSA-N	250.320	-0.840	0	40	CBAB	in-vitro
C[C@@H](CNC(=O)[C@@H](N)CC(N)=O)Oc1ccccc1	83481575	YZOUFWGQPGXTHM-ONGXEEELSA-N	265.313	-0.227	0	40	CBAB	
CNC(=O)CO[C@@H]1CO[C@]2(CCN(CC(C)(C)O)C2)C1	96072293	BFVHWGPEHRUTHX-SMDDNHRTSA-N	286.372	-0.247	0	40	CBAB	
OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@H]1O	104841781	XVARCVCWNFACQC-XHJNMGKDSA-N	295.291	-0.653	0	40	CBAB	
CS(=O)(=O)N1CCCC[C@H]1C(=O)NC[C@H]1CCOC1	106062795	IQTNHTGKNSKLNA-MNOVXSKESA-N	290.385	-0.047	0	40	CBAB	
COC(=O)[C@@H]1[C@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C	166233701	CJRMRCKYHVRIFE-BIIVOSGPSA-N	261.274	-0.500	0	40	CBAB	
O=C(c1ccc(=O)[nH]n1)N1CC[C@@H](Oc2cccnn2)C1	225409402	XAIPIGQFMDTNCF-SECBINFHSA-N	287.279	-0.147	0	40	CBAB	
NC(=O)C(=O)NC[C@@H](c1ccoc1)N1CCSCC1	253404024	QUPOAQZRVLMFIY-JTQLQIEISA-N	283.353	-0.029	0	40	CBAB	
CN(C)C[C@@]1(O)CCN(S(=O)(=O)c2cccnc2)C1	257225171	FFDRNEOBLKHVRW-LBPRGKRZSA-N	285.369	-0.231	0	40	CBAB	
CN(C)[C@@H]1CN(C(=O)CCc2ccnn2C)C[C@H]1O	257275315	NOVVNXFGLWSQDD-VXGBXAGGSA-N	266.345	-0.514	0	40	CBAB	
O=C(Nc1ncnc2[nH]cnc12)N[C@@H]1CCS(=O)(=O)C1	575421112	HWSYXXMQOOGFSZ-ZCFIWIBFSA-N	296.312	-0.339	0	40	CBAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1NN=C(c2ccccc2)S1	4018021	BRMZRFPIECCNCT-BFLSOPEQSA-N	284.337	-0.914	0	40	CBAB	
NC(=O)NCC(=O)NCC(=O)OCc1ccccc1	6579589	AKMRIJYSTDKFMV-UHFFFAOYSA-N	265.269	-0.486	0	40	CBAB	
Cc1cc2c(cc1S(=O)(=O)NCC(N)=O)OCC(=O)N2	12446815	DMYCRKVCBBZJHR-UHFFFAOYSA-N	299.308	-0.910	0	40	CBAB	
Cc1ccn(CCC(=O)N2CCS(=O)(=O)CC2)n1	19238089	VCVSUKJPPVKLEE-UHFFFAOYSA-N	271.342	-0.161	0	40	CBAB	
Cc1nc(C)c(CC(=O)N2CCOCC2)c(=O)[nH]1	19937475	GEOATQGUOBPCEJ-UHFFFAOYSA-N	251.286	-0.212	0	40	CBAB	
O=C1NC2(CCCC2)C(=O)N1C[C@H](O)CN1CCOCC1	24094706	HZKUICBXGVKRPH-LLVKDONJSA-N	297.355	-0.456	0	40	CBAB	
C[C@H](C(N)=O)N1CCN([C@H](C)C(=O)NC2CC2)CC1	25319500	AJISMQJDIFCWAL-NXEZZACHSA-N	268.361	-0.855	0	40	CBAB	
C[C@H](NC(=O)CCNS(C)(=O)=O)[C@@H]1CCCO1	42483998	JOSZJFWTEGRKCC-IUCAKERBSA-N	264.347	-0.391	0	40	CBAB	
CC(C)CNC(=O)Cn1nc(N2CCOCC2)ccc1=O	61720425	LRMIDNHUGVPZLE-UHFFFAOYSA-N	294.355	-0.148	0	40	CBAB	
C[C@H](O)CN1CCN([C@H](C)C(=O)NC[C@@H]2CCCO2)CC1	72267387	UWYPSCRPYBWNGY-MJBXVCDLSA-N	299.415	-0.332	0	40	CBAB	
C[C@@]1(C(N)=O)CN(C(=O)c2cncs2)CCO1	72368401	XODRESUCQKIPJQ-JTQLQIEISA-N	255.299	-0.141	0	40	CBAB	
Cn1c(N)c(C(=S)NC(=O)c2ccco2)c(=O)[nH]c1=O	75172757	CBFUTGJJGCRXER-UHFFFAOYSA-N	294.292	-0.646	0	40	CBAB	
CS(=O)(=O)N1CCCC[C@H]1Cn1cc(C(N)=O)nn1	95619012	KSURKUNRLQJNSP-QMMMGPOBSA-N	287.345	-0.809	0	40	CBAB	
CCS(=O)(=O)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1	96053663	WLBRNZTUUUCLPX-ONGXEEELSA-N	296.352	-0.279	0	40	CBAB	
O=CNc1ccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	217407674	XRFLQSABKQTTMY-MNOVXSKESA-N	270.310	-0.175	0	40	CBAB	
CN[C@H]1C[C@H](O)[C@@](O)(CN2CCCCC2)[C@H](O)C1	257299954	RSHZMHMKWIXPKU-CZWJUEIWSA-N	258.362	-0.693	0	40	CBAB	
CC(C)=CCNC(=O)N1CCO[C@@H](CN(C)CC(N)=O)C1	276644111	SUFVPSLHJXHLJP-LBPRGKRZSA-N	298.387	-0.220	0	40	CBAB	
O=C(Nc1ncnc2[nH]cnc12)N[C@H]1C=CS(=O)(=O)C1	575422510	NFNUGNMEPMKZSN-LURJTMIESA-N	294.296	-0.215	0	40	CBAB	
O=C(O)c1cc(-c2cc3n(n2)C[C@@H](O)CO3)[nH]n1	685937090	ALQHKLYRGKZJIK-RXMQYKEDSA-N	250.214	-0.275	0	40	CBAB	
CC(C)[C@H](NC(=O)[C@H](C)O)C(=O)O[C@H](C)C(=O)O	725391434	HDMLGQVLENLBGV-RNJXMRFFSA-N	261.274	-0.476	0	40	CBAB	
CCCc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	5807492	AAMHBONTDOHMLX-JARUQAPTSA-N	298.335	-0.182	0	40	CBAB	
CNS(=O)(=O)c1cc(C(=O)NCCO)ccc1OC	8475977	FZWPENDVYAUPBO-UHFFFAOYSA-N	288.325	-0.675	0	40	CBAB	
Cc1ccc2nc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]c2c1	8581238	QYMKMZDWSYJGFV-MXWKQRLJSA-N	252.270	-0.381	0	40	CBAB	
COc1cn(CC(=O)NC(C)C)c(CO)cc1=O	12452245	KFHVJRNATPDCRX-UHFFFAOYSA-N	254.286	-0.126	0	40	CBAB	biogenic
C[C@H]1CN(CN2C(=O)C(=O)N(C)C2=O)C[C@@H](C)O1	12862793	WNLXQFIAOHZGFJ-OCAPTIKFSA-N	255.274	-0.526	0	40	CBAB	
CC(C)C(=O)NCCNC(=O)C1=NN(C)C(=O)CC1	23327332	YGQNCEAERMNVEI-UHFFFAOYSA-N	268.317	-0.517	0	40	CBAB	
CNC(=O)CNC(=O)c1ccc(CS(C)(=O)=O)cc1	25199209	HWOOORZPSHGWJI-UHFFFAOYSA-N	284.337	-0.293	0	40	CBAB	
CNCCCNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	36298260	AINUJMLIJWQWCM-NXEZZACHSA-N	265.379	-0.461	0	40	CBAB	
C[C@H](O)CN1CCC(CN(C)CCC(N)=O)CC1	69663521	VTRMYVIGHMSHLA-NSHDSACASA-N	257.378	-0.114	0	40	CBAB	
COc1ccc2nnc(CCC(=O)N3CCOCC3)n2n1	71285239	KKOZHRMJPJGYOW-UHFFFAOYSA-N	291.311	-0.076	0	40	CBAB	
CCC1CCC(CNC(=O)NC(C(N)=O)C(N)=O)CC1	71832941	VMNNGWCJAYTSTG-UHFFFAOYSA-N	284.360	-0.159	0	40	CBAB	
COC(=O)CNC(=O)Cn1nc2c(cc1=O)CCCCC2	95473011	BUXYZYKGBMCOPT-UHFFFAOYSA-N	293.323	-0.199	0	40	CBAB	
CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CS(C)(=O)=O	96065748	JJIBYWGYBIUOCV-HOSYDEDBSA-N	291.369	-0.174	0	40	CBAB	
CCOC(=O)C(=O)N1C[C@@]2(C)CNC[C@](C)(C1)C2=O	100333350	VBLKVIXPCSFIQI-CHWSQXEVSA-N	268.313	-0.423	0	40	CBAB	
CCN(CC)C[C@@H]1OC[C@@H](NC(=O)NCCOC)[C@H]1O	514288538	HSROLSYWEGBYSL-GRYCIOLGSA-N	289.376	-0.598	0	40	CBAB	biogenic,in-vitro
O=C(NCCOCCN1C(=O)CCC1=O)C1CCOCC1	575618592	CXNONYKVPQWMIT-UHFFFAOYSA-N	298.339	-0.305	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C]1O	1560410090	CELGAMJBPRNNEX-XUOSJQGZSA-N	250.238	-0.407	0	40	CBAB	
CC(=O)OCC(=O)N1CCCN([C@H]2CCOC2)CC1	1565523047	DYDSGHOMBNQCRX-LBPRGKRZSA-N	270.329	-0.127	0	40	CBAB	
CCOC(=O)[C@H](CO)NC(=O)C1(NC(C)=O)CCCC1	2041796	PSMJTNDXWDVXIZ-JTQLQIEISA-N	286.328	-0.525	0	40	CBAB	
C[C@@H]1CC(=O)N=C(SCC(=O)NCCCO)N1	6175559	MRSCGYBBVHDHDO-SSDOTTSWSA-N	259.331	-0.517	0	40	CBAB	
CCOC(=O)N1CCN(c2nc(=O)[nH]nc2C)CC1	12202063	RTABBPVAHPHBEK-UHFFFAOYSA-N	267.289	-0.248	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccccn1	18202748	AUGBKGJWSRPUGP-UHFFFAOYSA-N	282.281	-0.433	0	40	CBAB	
CC(=O)NCCNC(=O)c1csc(NC(C)=O)n1	32914118	NWRBVSJJMFPKDJ-UHFFFAOYSA-N	270.314	-0.033	0	40	CBAB	
CNC(=O)C[C@H]1C[C@H]2CN(S(=O)(=O)N(C)C)C[C@H]2O1	96209755	CXPQHTVMQLPPHD-IVZWLZJFSA-N	291.373	-0.982	0	40	CBAB	
CCN1C[C@]2(COCCN(c3ncccn3)C2)OCC1=O	96241203	DYFSHDWXPOQVHZ-AWEZNQCLSA-N	292.339	-0.069	0	40	CBAB	
COCCn1c(C)cc2nc(O)n(CC(=O)O)c(=O)c21	96515935	JXFWFVRVNMPPLS-UHFFFAOYSA-N	281.268	-0.057	0	40	CBAB	
CN(C)CCCNc1c(NC(C)(C)CO)c(=O)c1=O	101677604	ZCJWRTCIKMTZTJ-UHFFFAOYSA-N	269.345	-0.171	0	40	CBAB	
O=C(OC[C@H]1CO1)[C@H]1C[C@H]2O[C@H]2C[C@H]1C(=O)OC[C@@H]1CO1	250644127	ITZGNPZZAICLKA-KUDAMMAASA-N	298.291	-0.336	0	40	CBAB	
Nc1nccnc1[C@@H]1CN(CC2(O)CCOCC2)CCO1	257227722	FQPSTYHPMNQFAH-NSHDSACASA-N	294.355	-0.026	0	40	CBAB	
CN(C)S(=O)(=O)NCCn1nc2c(cc1=O)CCC2	585150631	ZMTBJXFUCNBDOB-UHFFFAOYSA-N	286.357	-0.872	0	40	CBAB	
CNC(=O)C[C@@]1(COC)CN(Cc2cnn(C)c2)CCO1	585276015	KXLQYDBEZRNKMP-AWEZNQCLSA-N	296.371	-0.226	0	40	CBAB	
Cn1c(COC(=O)c2ccccn2)cc(=O)n(C)c1=O	11297499	GYAJCVGVNXSNQD-UHFFFAOYSA-N	275.264	-0.164	0	40	CBAB	
C[C@H]1CN(CN2C(=O)C(=O)N(C)C2=O)C[C@H](C)O1	12862801	WNLXQFIAOHZGFJ-YUMQZZPRSA-N	255.274	-0.526	0	40	CBAB	
CNC(=O)NC(=O)COc1cc(=O)n2cccc(C)c2n1	23141370	DJGLYYFGYGGXDP-UHFFFAOYSA-N	290.279	-0.163	0	40	CBAB	
CNC(=O)[C@H]1CCCCN1S(=O)(=O)c1cn[nH]c1	37840329	YUCRNAFGXPODNL-SECBINFHSA-N	272.330	-0.301	0	40	CBAB	
CN(CCO)CCOC(=S)N[C@@H]1C=CS(=O)(=O)C1	40168415	WCXMLVNUPZTUDJ-SECBINFHSA-N	294.398	-0.888	0	40	CBAB	
C[C@H](C(=O)O)N1CCN([C@H](C)C(=O)N2CCOCC2)CC1	51659968	PXCNVRUELDGKTQ-VXGBXAGGSA-N	299.371	-0.676	0	40	CBAB	
CC(=O)N1CCC(NS(=O)(=O)N2CCCC2)CC1	65488911	ARQOEQDXHLIUBG-UHFFFAOYSA-N	275.374	-0.073	0	40	CBAB	
OC[C@H](O)[C@@H]1O[C@H](Nc2ccc(Cl)cc2)[C@H](O)[C@@H]1O	101992844	LWJXCPUBUNYREK-SVNGYHJRSA-N	289.715	-0.448	0	40	CBAB	
O=C(Cn1ncccc1=O)N1CCC(n2nccn2)CC1	238865894	LTQRWDUOVIUFFL-UHFFFAOYSA-N	288.311	-0.302	0	40	CBAB	
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1	1569738	QWKXKQOEFDFKMB-RYUDHWBXSA-N	261.325	-0.049	0	40	CBAB	
Cc1cc2nnn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C	4887643	WNWDJCXRQUOXOU-LOWDOPEQSA-N	279.296	-0.340	0	40	CBAB	
O=S1(=O)CC[C@@H](S(=O)(=O)N2CCCC2)C1	5012174	XMKDVLMMYWBKBM-MRVPVSSYSA-N	253.345	-0.401	0	40	CBAB	
COCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)OC)[C@H]3C1=O	5164716	AWCFTIJKBYRZJA-NJBDSQKTSA-N	281.308	-0.022	0	40	CBAB	
CCOC(=O)N[C@H]1[C@H]2CC(=O)O[C@H](O2)[C@@H]1OC(C)=O	5808465	OVZBJPNETDXDFI-NEPJDUFXSA-N	273.241	-0.295	0	40	CBAB	
CNC(=O)c1cc(S(=O)(=O)NCC(=O)O)c(C)s1	6680007	KKMCSKOSQDZXKO-UHFFFAOYSA-N	292.338	-0.221	0	40	CBAB	
O=C(O)[C@H]1CCCN1Cc1oc(CO)cc(=O)c1O	8764237	SYPOYNVHJQRYTA-MRVPVSSYSA-N	269.253	-0.113	0	40	CBAB	biogenic
CCOC(=O)[C@@H]1CCCN(CC(=O)N2CCNC2=O)C1	32799890	RVTBJTRFMNGHIP-SNVBAGLBSA-N	283.328	-0.187	0	40	CBAB	
C[C@H]1CN(C(=O)N[C@H]2CCS(=O)(=O)C2)CCO1	42868783	ZIPOQIFJUHKYHN-IUCAKERBSA-N	262.331	-0.396	0	40	CBAB	
C[C@@H](CNC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)O	54310780	KVLCBSOYFYKOFI-JGVFFNPUSA-N	278.330	-0.753	0	40	CBAB	
COc1c(CNC[C@@H](O)CN2CCCC2=O)c(C)nn1C	58411972	HSIBJWDMQAHITO-LLVKDONJSA-N	296.371	-0.190	0	40	CBAB	
CC(=O)N1CCC(N2C[C@@H]3OCC(=O)N[C@@H]3C2)CC1	67897038	FPEZDKVQZRZTMY-NEPJUHHUSA-N	267.329	-0.804	0	40	CBAB	biogenic,in-vitro
O=C(NCCn1nnn(-c2ccccc2)c1=O)C1CC1	72389614	NNJJLTLHRBWQQT-UHFFFAOYSA-N	273.296	-0.045	0	40	CBAB	
COCCNC(=O)COc1ccc(-n2cccn2)nn1	90607734	YPNFGCLRILDOQL-UHFFFAOYSA-N	277.284	-0.196	0	40	CBAB	
COc1cc(C[C@H](N)C(=O)O)ccc1OS(=O)(=O)O	230544625	OOMSDJKDKVRCSI-ZETCQYMHSA-N	291.281	-0.169	0	40	CBAB	in-vitro
COc1ccnc(N2C[C@H]3C(=O)N(C)C(=O)[C@@H]3C2)n1	1888834312	APIJBVIZRRDLAP-HTQZYQBOSA-N	262.269	-0.464	0	40	CBAB	
O=C(NC1=NC(=O)[C@@H]2N=CNC2=N1)c1ccccc1	14983336	KVSXSVLUBYBPPJ-MRVPVSSYSA-N	255.237	-0.289	0	40	CBAB	
C[C@H](CNC(=O)c1ccc(=O)n(C)n1)N1CCOCC1	40509904	VZAARUOERRJRQV-SNVBAGLBSA-N	280.328	-0.769	0	40	CBAB	
CCN1C[C@H](C(=O)N2CCO[C@@H](C(=O)O)C2)CC1=O	43701888	RKUVVFFRTIZZPZ-RKDXNWHRSA-N	270.285	-0.833	0	40	CBAB	
COCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1cnccn1	96245844	NGGJBRXCZWSFLN-RYUDHWBXSA-N	290.323	-0.062	0	40	CBAB	
Cn1cccc(S(=O)(=O)N2CCC[C@H](N)C2)c1=O	96516505	JRJYNWVNFKWARC-VIFPVBQESA-N	271.342	-0.503	0	40	CBAB	
O=C(OC[C@@H]1CO1)[C@H]1C[C@H]2O[C@@H]2C[C@@H]1C(=O)OC[C@@H]1CO1	100038572	ITZGNPZZAICLKA-DCHHYWPUSA-N	298.291	-0.336	0	40	CBAB	
C[C@@H](NC(=O)Cn1nc(C2CC2)ccc1=O)C(N)=O	575621576	YSHQSKLURBJLIZ-SSDOTTSWSA-N	264.285	-0.889	0	40	CBAB	
O=C(O)Cc1cc(=O)n([C@@H]2CCS(=O)(=O)C2)[nH]1	4206167	NVXIIFMTKHSNJC-SSDOTTSWSA-N	260.271	-0.837	0	40	CBAB	
COC(=O)[C@@H]1CCC(N2C(=O)CC[C@@H]2C(=O)OC)=N1	31830046	DWAVYBBZNVKVJT-JGVFFNPUSA-N	268.269	-0.116	0	40	CBAB	
C[C@H](O)COCCOCCOCCOC[C@H](C)O	39242628	FWSQTYSSARGHQF-RYUDHWBXSA-N	266.334	-0.186	0	40	CBAB	
COCCNC(=O)C(=O)Nc1ccc(OC)nc1	40282925	GHLRHBWUGTZPDX-UHFFFAOYSA-N	253.258	-0.209	0	40	CBAB	
CS(=O)(=O)NC(=O)Cn1ncc2ccccc2c1=O	40544095	IRQCWYBJWFOONA-UHFFFAOYSA-N	281.293	-0.528	0	40	CBAB	
CC(=O)N1CCN(C)[C@H](C(=O)NCc2nonc2C)C1	72361491	BMXRMKFCQTXBKJ-NSHDSACASA-N	281.316	-0.843	0	40	CBAB	
COC[C@H](O)CN1CCN(CCN2CCCC2)CC1	72405553	KYCIDTSKFYLKPK-CQSZACIVSA-N	271.405	-0.293	0	40	CBAB	
NC(=O)CNC(=O)c1ccc(OC[C@H]2CCCO2)nc1	245174023	YGPOZLLYIUGMOU-SNVBAGLBSA-N	279.296	-0.146	0	40	CBAB	
O=C(O)CN1CCO[C@@H](CCc2cc(O)ncn2)C1	257287835	PRRTUOPXNWHJMJ-JTQLQIEISA-N	267.285	-0.100	0	40	CBAB	
CN1CCN(Cc2cnn(C)c2)C[C@@H](C(=O)N(C)C)C1	257298703	RMYHSRXWTHUDPR-ZDUSSCGKSA-N	279.388	-0.128	0	40	CBAB	
CC(=O)N1CC2(C1)CN(C(=O)C(C)C)C[C@@H]1C[C@@H](O)CN12	514289479	MAQGUBVROZKUNJ-QWHCGFSZSA-N	295.383	-0.479	0	40	CBAB	biogenic,in-vitro
CC(C)C[C@@H](NS(C)(=O)=O)C(=O)N1CCOCC1	44718025	HWIPQGQXCMLVES-SNVBAGLBSA-N	278.374	-0.191	0	40	CBAB	
O=S(=O)(N[C@@H]1CCN2CCCC[C@@H]12)N1CCOCC1	46036581	ZDRWTOJRZSWFHH-NEPJUHHUSA-N	289.401	-0.220	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)c2cnn(C)c2)CC1	69897181	GLAWIJMEAVBBHR-LBPRGKRZSA-N	266.345	-0.051	0	40	CBAB	
CC(=O)N1CCCC[C@H]1CC(=O)N1CCN(CCO)CC1	75604746	YBSPNZSCEWTTCF-AWEZNQCLSA-N	297.399	-0.086	0	40	CBAB	
COC(=O)CCCCNC(=O)C1=NN(CCO)C(=O)CC1	95979925	NAOCCDJHRZBGBU-UHFFFAOYSA-N	299.327	-0.583	0	40	CBAB	
Cn1cnnc1S(=O)(=O)C1CCN(C(=O)C2CC2)CC1	96121832	XHAATOOSACJPQF-UHFFFAOYSA-N	298.368	-0.010	0	40	CBAB	
CCNC(=O)CCN1CCN(C[C@H](C)O)[C@H](C)C1	106868130	YFQCKDWBLJGIOH-NEPJUHHUSA-N	257.378	-0.101	0	40	CBAB	
CCOCC(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1	108528693	ZRUIAOYTDHURDQ-UHFFFAOYSA-N	290.385	-0.047	0	40	CBAB	
CN(CC(N)=O)C[C@@H]1CN(CCc2cccnc2)CCO1	282085719	OIUXUHSKZDKLOX-CQSZACIVSA-N	292.383	-0.258	0	40	CBAB	
CN1C[C@@H]2COCCN2C2(C1)CN(Cc1cnc[nH]1)C2	604381907	UWXOBGGXMREOGZ-CYBMUJFWSA-N	277.372	-0.390	0	40	CBAB	biogenic,in-vitro
Cc1cc(N2CC(N3CCNC(=O)C3)C2)nc(C)n1	1149476327	CFWFNQWSHGHYRN-UHFFFAOYSA-N	261.329	-0.286	0	40	CBAB	
NC(=O)C(NC(=O)CCC(=O)c1ccccc1)C(N)=O	24928738	SZEDVKASUIWCCN-UHFFFAOYSA-N	277.280	-0.895	0	40	CBAB	
O=C(Cn1nc(-n2cncn2)ccc1=O)N1CCCCC1	40119270	HKNHDQAEADBDQS-UHFFFAOYSA-N	288.311	-0.164	0	40	CBAB	
C[C@@H](CO)NC(=O)Nc1ccc(S(C)(=O)=O)nc1	44952713	ZQEFKXXXJUMLCW-ZETCQYMHSA-N	273.314	-0.013	0	40	CBAB	
CSc1ncc2c(n1)O[C@H]1CNC[C@@H]1NC2=O	45796128	QCHXVCCBRSNZBJ-BQBZGAKWSA-N	252.299	-0.339	0	40	CBAB	
CS(=O)(=O)NC[C@H]1CCCN(CCC(=O)O)C1	69485354	UZNQIYLQHFOIDU-SECBINFHSA-N	264.347	-0.278	0	40	CBAB	
CNC(=O)c1cc(C2CCN(S(C)(=O)=O)CC2)ncn1	72380841	VNXUDELXLGDEOF-UHFFFAOYSA-N	298.368	-0.025	0	40	CBAB	
O=C([C@@H]1CN(c2cncnc2)CCO1)N1CCOCC1	72381142	OCCDVAWLJRAMDB-LBPRGKRZSA-N	278.312	-0.459	0	40	CBAB	
O[C@]1(CNCc2nnc3ccccn23)CNCCOC1	77339461	NQCRVXJCGJAMEQ-ZDUSSCGKSA-N	277.328	-0.830	0	40	CBAB	
Nc1ccc2nnc(CCC(=O)N3CCOCC3)n2n1	94993088	ZFUGRRWRMHVYJQ-UHFFFAOYSA-N	276.300	-0.502	0	40	CBAB	
COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C(=O)O)cc1	218075199	FTFCFTFZQAOMAP-JBLDHEPKSA-N	285.321	-0.012	0	40	CBAB	
Cc1cccnc1C(=O)N1CCN(C)C[C@H](C(N)=O)C1	257230517	GCRNWBOFXVJUJF-NSHDSACASA-N	276.340	-0.121	0	40	CBAB	
O=C([C@@H]1CNCC12CCOCC2)N1CCOCC1	306128813	HLGAIJXGEQNELI-NSHDSACASA-N	254.330	-0.139	0	40	CBAB	
O[C@@H]1C[C@H]2CN(Cc3cccnc3)CC3(CNC3)N2C1	514289892	PPYGGMMDFCTJMR-UONOGXRCSA-N	274.368	-0.326	0	40	CBAB	biogenic,in-vitro
Cc1cc(CS(=O)(=O)N[C@H]2C(=O)NCC2(C)C)no1	585094266	YNLHNYFHEXBDFL-VIFPVBQESA-N	287.341	-0.073	0	40	CBAB	
Cn1nccc1/C=C/C(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O	585289731	MMRIKJAZIYQXHE-LBLPNFBJSA-N	251.286	-0.566	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)CCCc2cn[nH]c2)[C@@H]1O	643585673	XVERAKPBVIHLGR-BZPMIXESSA-N	297.355	-0.129	0	40	CBAB	
CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C	1670994	GVVWMKWRKUBGKF-UHFFFAOYSA-N	251.290	-0.207	0	40	CBAB	
COC(=O)C1=C(NN)N[C@@H](C(=O)c2ccccc2)C1=N	6265862	SVFZGPVEBJLJFE-SNVBAGLBSA-N	274.280	-0.291	0	40	CBAB	
CCCOc1ccnc2c1c(=O)n(CC(N)=O)c(=O)n2C	9571976	KRDYLXXCNNWUAI-UHFFFAOYSA-N	292.295	-0.631	0	40	CBAB	
CS(=O)(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCCO2)C1	44955661	XUSSGYDIXGWJTB-MNOVXSKESA-N	290.385	-0.047	0	40	CBAB	
O=S(=O)(c1c[nH]cn1)N1CC[C@@H](N2CCOCC2)C1	70417972	FYVNOEXILZMBJX-SNVBAGLBSA-N	286.357	-0.495	0	40	CBAB	
COC[C@](C)(O)CNC(=O)C(=O)NCCc1ccccc1	70643982	VGLCIMRAZFKDHN-OAHLLOKOSA-N	294.351	-0.141	0	40	CBAB	
CN1CCO[C@](C)(C(=O)NCc2nccn2C)C1	72378300	JECFSWRQWBUCTH-LBPRGKRZSA-N	252.318	-0.243	0	40	CBAB	
CN(C)CC(=O)N1CCCn2nnc(COCCO)c2C1	96084355	RAXWIRXJUWHVBY-UHFFFAOYSA-N	297.359	-0.919	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)c2ccnn2C)Cc2ccnn21	248057408	SXBPKLHTWIAHGG-NSHDSACASA-N	288.311	-0.440	0	40	CBAB	
Cc1nccc(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)n1	257203452	AQCYJKNZSCSHRD-NWDGAFQWSA-N	290.323	-0.143	0	40	CBAB	
O=C(NC1CCC1)N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O	514288645	JSWWKBZWFLLAIT-RWMBFGLXSA-N	299.371	-0.701	0	40	CBAB	biogenic,in-vitro
CN(C)CCN1C[C@@H]2CN(C(=O)C3(F)CC3)C[C@@H]2C1=O	1565545764	OFXMQJLYWJUJSZ-MNOVXSKESA-N	283.347	-0.033	0	40	CBAB	
CS(=O)(=O)c1nc(=N)n2nc(-c3nccs3)nc2[nH]1	1772714627	ZAJVJSXTJVBLOP-UHFFFAOYSA-N	297.325	-0.541	0	40	CBAB	
CNC(=S)[C@@H](N)CCC[C@@H]1NC(=S)N(C)C1=O	1611600	PYRDZQPETYCAGE-BQBZGAKWSA-N	274.415	-0.254	0	40	CBAB	
CCCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	2340561	ACKQIGDAARYYKG-UHFFFAOYSA-N	293.327	-0.650	0	40	CBAB	biogenic
Cc1nn(C)c2c1c(C(=O)O)cc(=O)n2CC(N)=O	12398371	SVULHIQXEWNJAH-UHFFFAOYSA-N	264.241	-0.773	0	40	CBAB	
CN(Cc1ccnn1C)S(=O)(=O)c1cnn(C)c1	20602090	URNGDLDFYLSWIL-UHFFFAOYSA-N	269.330	-0.026	0	40	CBAB	
CNC(=S)N[C@@H]1C2CN3CCN(C2)CC1(C)C3	22943495	KQAJUZHBKLWKBA-SQLBVSGCSA-N	254.403	-0.284	0	40	CBAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2CCCO2)C1	42772898	QLPYPODLVGBOSS-UWVGGRQHSA-N	276.358	-0.294	0	40	CBAB	
CCN1CCC[C@H]1CNC(=O)CN(C)S(C)(=O)=O	46041847	CEJMEYCYYOGHAX-JTQLQIEISA-N	277.390	-0.522	0	40	CBAB	
CO[C@H]1CNC[C@H]1NC(=O)Cn1c(=O)oc2ccccc21	195554073	SIAFEHICGPEBHP-SKDRFNHKSA-N	291.307	-0.303	0	40	CBAB	
Cc1c[nH]c([C@H]2CCN(C(=O)CNS(C)(=O)=O)C2)n1	257203976	ASLBEFFDHMDTKG-VIFPVBQESA-N	286.357	-0.417	0	40	CBAB	
Cn1ncnc1CN1CCC[C@H](C(=O)N2CCOCC2)C1	408366510	PERLDTLZUFXHRE-LBPRGKRZSA-N	293.371	-0.114	0	40	CBAB	
Cc1noc(CC(=O)N2C[C@H]3CN(C)C(=O)[C@H]3C2)n1	2055782040	BCQKRXQNGYHUEG-BDAKNGLRSA-N	264.285	-0.533	0	40	CBAB	
CC(=O)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	1075270	GOZCEKPKECLKNO-RYMFRWLXSA-N	298.291	-0.932	0	40	CBAB	
C[C@@H](O)CN(CCN(C[C@@H](C)O)C[C@@H](C)O)C[C@@H](C)O	19942898	NSOXQYCFHDMMGV-AAVRWANBSA-N	292.420	-0.886	0	40	CBAB	in-man
COCCNC(=O)c1ccc(=O)n(CCOC)n1	40467777	BVRWIGGDEXCPQZ-UHFFFAOYSA-N	255.274	-0.734	0	40	CBAB	
NS(=O)(=O)[C@@H]1CCCN(C(=O)Cc2cccnc2)C1	54293198	PONWWWKMZMRIEB-LLVKDONJSA-N	283.353	-0.096	0	40	CBAB	
CC(C)(C)OC(=O)N[C@@H](Cn1cc(C(=O)O)nn1)C(N)=O	72233668	MADKUZZOZRQWIU-LURJTMIESA-N	299.287	-0.645	0	40	CBAB	
CC(C)(C)N(CC(N)=O)CC(=O)N1CCOCC1	79075097	RHJFUAUJBXNXPZ-UHFFFAOYSA-N	257.334	-0.569	0	40	CBAB	
Cn1cc(N2C[C@@]3(CNCCOC3)OCC2=O)cn1	96240255	GNJMKGVMJWNHKI-GFCCVEGCSA-N	266.301	-0.858	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CN	218579066	DXPIRRZIEDDFJH-AXFHLTTASA-N	258.318	-0.008	0	40	CBAB	
C[C@H]1Oc2ccccc2N(CC(=O)NCCO)C1=O	4970643	QRIFXVRKCWSUIX-SECBINFHSA-N	264.281	-0.091	0	40	CBAB	
Cc1noc(C)c1S(=O)(=O)N[C@@H]1CCS(=O)(=O)C1	7308511	DJISIJJVCCANGW-MRVPVSSYSA-N	294.354	-0.243	0	40	CBAB	
OC[C@H](O)[C@@H](O)[C@@H](O)c1cnn(Cc2ccccc2)n1	16487704	LFRIJEHIDUDBRU-RWMBFGLXSA-N	279.296	-0.926	0	40	CBAB	
NC(=O)[C@H]1CN(C(=O)COc2ccccc2)CCN1	25221674	FBWVELPQNZNIQR-LLVKDONJSA-N	263.297	-0.649	0	40	CBAB	
CC(C)(C)N1C(=O)N2CN(CCO)CN3C(=O)N[C@H]1[C@H]32	33821825	PYSVNRWQTAWWFJ-RKDXNWHRSA-N	283.332	-0.577	0	40	CBAB	
NC(=O)[C@@H]1CCCN(C(=O)CCn2cncn2)C1	41999444	XKKFXBRPZFCCDH-SECBINFHSA-N	251.290	-0.608	0	40	CBAB	
O=C(O)CCn1cc(Br)c(=O)[nH]c1=O	61957885	QPUZMEJUORRXBG-UHFFFAOYSA-N	263.047	-0.226	0	40	CBAB	
CCc1n[nH]c([C@H]2CN(CCS(C)(=O)=O)CCO2)n1	78892606	KAAKDKJTESOUOV-SECBINFHSA-N	288.373	-0.215	0	40	CBAB	
COC[C@H]1CN(C(=O)c2cnccn2)Cc2nnn(C)c21	96060628	UFNHEBYFJRQFNP-SECBINFHSA-N	288.311	-0.009	0	40	CBAB	
CCO[C@@H]1C[C@@H](O)C12CCN(CC(=O)NC)CC2	96421805	NCWQYTOYBOHXGU-GHMZBOCLSA-N	256.346	-0.016	0	40	CBAB	
CC(C)CNC(=O)CN(C)S(=O)(=O)N(C)C	225961601	JFPOVAYCPXDTCK-UHFFFAOYSA-N	251.352	-0.503	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(N)C(=O)O	242648404	QWWXCTCAUTVMRV-CKYFFXLPSA-N	299.304	-0.292	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)c2scnc2C)C[C@H]1O	257297831	RIYJIOFZSFSIGC-RKDXNWHRSA-N	269.326	-0.227	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@H](Oc2ccnc(C)n2)C1	585147107	IDGDJISLQPPVSD-NSHDSACASA-N	278.312	-0.099	0	40	CBAB	
O=C([C@@H]1CN(c2ncc(F)cn2)CCO1)N1CCOCC1	1889101222	TVBXQAPGEYPHLD-NSHDSACASA-N	296.302	-0.320	0	40	CBAB	
COC(=O)c1ncn(C(C(=O)OC)C(=O)OC)c1O	1591595	ANQUWUDQOLFWJR-UHFFFAOYSA-N	272.213	-0.738	0	40	CBAB	
O=C(NCCCO)C(=O)Nc1ccc2c(c1)OCCO2	5250980	SWTFPOASXKJCDL-UHFFFAOYSA-N	280.280	-0.105	0	40	CBAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(N)=O)cc1	10518390	FTRAISGNTUWGMU-ZETCQYMHSA-N	285.325	-0.203	0	40	CBAB	
O=C(c1cn(C[C@H]2CCCNC2)nn1)N1CCOCC1	12183813	SGCUYDSEHSBTRR-NSHDSACASA-N	279.344	-0.250	0	40	CBAB	
O=C(NCCN1CCOCC1)C(=O)Nc1ccc(O)cc1	23972543	NNALZSSTKMZILN-UHFFFAOYSA-N	293.323	-0.221	0	40	CBAB	
CC[C@@H](CO)NC(=O)NC1CCN(S(C)(=O)=O)CC1	42906201	REUXAUFTALZVSD-VIFPVBQESA-N	293.389	-0.520	0	40	CBAB	
C[C@H](C(=O)N1CCOCC1)N1CCC(CO)CC1	46091112	VRMAPKCWSCFGOJ-LLVKDONJSA-N	256.346	-0.062	0	40	CBAB	
Cc1nc(S(=O)(=O)N(C)[C@H]2CCNC2)cn1C	50252962	HXDQJOJAQRAIAW-VIFPVBQESA-N	258.347	-0.289	0	40	CBAB	
OCCN1COc2cc3c(cc2C1)OCN(CCO)C3	66324966	LWEJTTHBDHKFHG-UHFFFAOYSA-N	280.324	-0.025	0	40	CBAB	
O=C(O)CCN1CCCNCCNCCCNCC1	68604171	ZMTZMXMEGARCOT-UHFFFAOYSA-N	272.393	-0.674	0	40	CBAB	
C[C@H](C(=O)NC(N)=O)N1CCC(CN2CCOCC2)CC1	69029960	IVZSGIASSWPUCR-LLVKDONJSA-N	298.387	-0.386	0	40	CBAB	
CNC(=O)c1cccc([C@@H]2CN(CC(N)=O)CCN2C)c1	72366605	PCJMFHHBTKYCPR-ZDUSSCGKSA-N	290.367	-0.180	0	40	CBAB	
COC(=O)CNC(=O)c1cnc2sc(C)cn2c1=O	92862194	VRLUWJAXZDNKIR-UHFFFAOYSA-N	281.293	-0.033	0	40	CBAB	
O=C(CN1CCOC1=O)N[C@@H]1CC[C@@H]2OCCO[C@@H]2C1	245174017	YGFWHPBMQMUBJR-OUAUKWLOSA-N	284.312	-0.109	0	40	CBAB	
CN(C)c1nc(CNC(=O)c2ccno2)nc(N(C)C)n1	575603631	HLKMCWOHUINGDP-UHFFFAOYSA-N	291.315	-0.078	0	40	CBAB	
CC(C)[C@@H](NC(=O)[C@H](C)O)C(=O)O[C@@H](C)C(=O)O	725391431	HDMLGQVLENLBGV-BIIVOSGPSA-N	261.274	-0.476	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc1cccnc1	62588	ULELNNBWODQPOD-UHFFFAOYSA-N	296.308	-0.755	0	40	CBAB	
CC(=O)Nc1nonc1NC(=O)CSc1n[nH]c(N)n1	2585056	AOAQRDGWNLGPCI-UHFFFAOYSA-N	298.288	-0.541	0	40	CBAB	
CS(=O)(=O)N1CCCC[C@H]1C(=O)N1CCOCC1	13793966	DCALVAZLBNOOFB-JTQLQIEISA-N	276.358	-0.341	0	40	CBAB	
C[C@H](O)[C@@H](NS(=O)(=O)c1cccs1)C(=O)O	22149670	XCBFVCXWXPSUMC-CAHLUQPWSA-N	265.312	-0.140	0	40	CBAB	
CCOCCCN1C(=O)C(=O)N(CC(=O)NC2CC2)C1=O	24974131	FUPXQHMJIOYFEI-UHFFFAOYSA-N	297.311	-0.518	0	40	CBAB	
COC(=O)CN(C(=O)C(C)C)[C@H]1CCS(=O)(=O)C1	32641280	GPQUEJRVSYNFPX-VIFPVBQESA-N	277.342	-0.169	0	40	CBAB	
NC(=O)Cn1ccc(C(=O)Nc2ccc(C(N)=O)cc2)n1	36615102	YCZMBOXZXVPLDV-UHFFFAOYSA-N	287.279	-0.280	0	40	CBAB	
CN1CCN(C(=O)c2n[nH]c3c2CS(=O)(=O)CC3)CC1	41120902	NDVSTFPAZKTQFO-UHFFFAOYSA-N	298.368	-0.732	0	40	CBAB	
O=C(Cn1nnc2ccccc2c1=O)NC[C@@H]1CCOC1	41371749	XISAXVXFFWEGOP-JTQLQIEISA-N	288.307	-0.056	0	40	CBAB	
Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=S)[nH]c1=O	44608155	PISWNSOQFZRVJK-BWZBUEFSSA-N	258.299	-0.145	0	40	CBAB	
C[C@H](CNC(=O)Cn1ccccc1=O)N1CCOCC1	46269071	WEGWAOYUJARHPO-GFCCVEGCSA-N	279.340	-0.315	0	40	CBAB	
CN(CCNS(C)(=O)=O)S(=O)(=O)c1ccccc1	74357425	YJNXRCJKDQXUSN-UHFFFAOYSA-N	292.382	-0.144	0	40	CBAB	
C[C@@H](O)C(=O)N1CCN(c2ncc(F)cn2)CC1	97032219	NIGKZQWYYKBQNM-MRVPVSSYSA-N	254.265	-0.355	0	40	CBAB	
Cc1nc(CNC(=O)CC[C@@H]2NC(=O)NC2=O)oc1C	97915176	YOPSANHQVBOWPA-QMMMGPOBSA-N	280.284	-0.104	0	40	CBAB	
O=C1C[C@H](C(F)F)S(=O)(=O)C[C@@H](C(=O)O)N1	225806513	UEQBGTQHFZHXIY-IUYQGCFVSA-N	257.214	-0.992	0	40	CBAB	
Cc1nonc1CC(=O)N1CCN(C)[C@H](C(=O)O)C1	257323397	WJYVQXWZEMNYQJ-VIFPVBQESA-N	268.273	-0.852	0	40	CBAB	
Nc1nonc1C(=O)NCCNC(=O)c1ccco1	2138887	LWSXRUCKLKOFEV-UHFFFAOYSA-N	265.229	-0.595	0	40	CBAB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H]1OCO[C@@H]2COCO[C@H]12	5249515	QYHRJLJIFREXHO-WYUUTHIRSA-N	290.268	-0.404	0	40	CBAB	
O=C(NCCO)C1CCN(c2ncccn2)CC1	8990515	ZLCFRPDAYOQMAH-UHFFFAOYSA-N	250.302	-0.199	0	40	CBAB	
CN(Cn1nc2ccccn2c1=O)[C@H]1CCS(=O)(=O)C1	14287142	WKNRNTBHMSXZOW-JTQLQIEISA-N	296.352	-0.428	0	40	CBAB	
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1CCOCC1	17028561	USFBOTVFNDAZPR-UHFFFAOYSA-N	289.291	-0.451	0	40	CBAB	
Cc1ccc(Cn2ccn(CC(N)=O)c(=O)c2=O)cc1	20488654	FAFKATRSKZAJCU-UHFFFAOYSA-N	273.292	-0.148	0	40	CBAB	
CCOC(=O)NC(=O)COC(=O)CNC(=O)c1ccco1	20882386	XLPYVZUJRBQZMR-UHFFFAOYSA-N	298.251	-0.175	0	40	CBAB	
Cn1c(=O)c2cc3c(nc2n(C)c1=O)C(=O)OCC3	32627083	CXMAISMWIMCQJJ-UHFFFAOYSA-N	261.237	-0.655	0	40	CBAB	in-vitro
COCCOC(=S)N[C@H]1CCS(=O)(=O)C1	40168995	HLZKJGJUKQUFKE-ZETCQYMHSA-N	253.345	-0.289	0	40	CBAB	
O=C1CCN(C(=O)CNC(=O)c2cccc(F)c2)CCN1	59894577	GNESHTMOUGVBAT-UHFFFAOYSA-N	293.298	-0.096	0	40	CBAB	
COCCN1C(=O)CO[C@H]2CN(C3CCOCC3)C[C@H]21	67897296	ZAYPVRUPAFSCOL-OLZOCXBDSA-N	284.356	-0.277	0	40	CBAB	biogenic,in-vitro
O=C1CC[C@H](NC(=O)c2ccc3c(c2)OCO3)C(=O)N1	82261905	HQHPYXNXEDLNIP-QMMMGPOBSA-N	276.248	-0.050	0	40	CBAB	
C[C@H]1CCCCN1S(=O)(=O)NC[C@H](O)C(=O)O	90262740	UIIYZNSXCYFKMQ-YUMQZZPRSA-N	266.319	-0.859	0	40	CBAB	
COC(=O)C1=C(C)O[C@@H](CN2CCN(CC(N)=O)CC2)C1	95446909	DLXZOZITWJLSQN-LLVKDONJSA-N	297.355	-0.675	0	40	CBAB	
COC(CNC(=O)c1noc(-c2ccc[nH]c2=O)n1)OC	96125554	TWMHYTGYMMBBDM-UHFFFAOYSA-N	294.267	-0.226	0	40	CBAB	
NC(=S)c1cnn([C@H]2CCS(=O)(=O)C2)c1N	217478375	CETSXOYKCPWARJ-YFKPBYRVSA-N	260.344	-0.541	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(N)C(=O)O	218015680	NSDLNZPQGPWIEN-NGZCFLSTSA-N	255.295	-0.021	0	40	CBAB	
CN1CCN(C(=O)Cc2cccnc2)C[C@@H](C(N)=O)C1	257282520	OUAOBVCMMVNSFM-LBPRGKRZSA-N	276.340	-0.500	0	40	CBAB	
CC(=O)NC[C@]1(O)CN(c2nc(C)cc(C)n2)C[C@H]1O	257319186	VRDSEDRSKZWTMF-YPMHNXCESA-N	280.328	-0.858	0	40	CBAB	
O=C1CCCN1CC(=O)N1CC[C@@](O)(CN2CCCC2)C1	257330907	XQNRULVOOSPZLX-OAHLLOKOSA-N	295.383	-0.332	0	40	CBAB	
O=S(=O)(NCC[C@H]1CNCc2ccnn21)C1CC1	585111972	GDNDMWMPBQZXKI-JTQLQIEISA-N	270.358	-0.001	0	40	CBAB	
Nc1nc(N)nc(CSc2nnnn2C2CC2)n1	9608311	RPHISALCDKROHX-UHFFFAOYSA-N	265.306	-0.350	0	40	CBAB	
CCCn1nnnc1CNC(=O)C(=O)NC(C)C	14075910	ZPFOMNXHVGCEAS-UHFFFAOYSA-N	254.294	-0.776	0	40	CBAB	
CN(C)c1ncc(CN2CCO[C@@](C)(C(N)=O)C2)cn1	19746858	HPPHGYKVTCJYCP-CYBMUJFWSA-N	279.344	-0.381	0	40	CBAB	
Cn1cc[n+]2c1[C@](O)(C(F)(F)F)[C@@H](C(=O)O)C2	25047477	ZEGWPIVYFNJMBS-XRGYYRRGSA-O	251.184	-0.223	0	40	CBAB	
CN(C)C(=O)N1CCN(C(=O)[C@H]2CCNC2)CC1	62115160	CDZJAMXZFOOZBA-JTQLQIEISA-N	254.334	-0.578	0	40	CBAB	
O=C1NC[C@H](C(=O)NCc2nnc3ccccn23)N1	89878864	WKOQSHKBNKWHNP-SSDOTTSWSA-N	260.257	-0.973	0	40	CBAB	
CC(C)N1CCOC[C@@]2(C1)CN(S(C)(=O)=O)CCO2	96229380	YVFFBZWPOJKLOP-GFCCVEGCSA-N	292.401	-0.242	0	40	CBAB	
CN(CCN1CCCC1)C(=O)C(=O)Nc1cnn(C)c1	124359634	HDVBKROYXGJOTK-UHFFFAOYSA-N	279.344	-0.087	0	40	CBAB	
NC(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1O	257212083	CBVWNLNYDJVONE-ZNSHCXBVSA-N	252.270	-0.404	0	40	CBAB	
CN1CCN(Cc2nccn2C)C[C@@H](C(N)=O)C1	257235425	GXUPCKMNVCTNOZ-JTQLQIEISA-N	251.334	-0.731	0	40	CBAB	
CO[C@@H]1CC[C@@H](NC(=O)CN2CCN(C(C)C)CC2)[C@H]1O	257236896	HEGKACOFVIVYLN-UMVBOHGHSA-N	299.415	-0.333	0	40	CBAB	
CO[C@H]1CN(S(C)(=O)=O)C[C@@H]1CC(=O)N1CCCC1	585275399	DLXLMTMOIUUTBT-QWRGUYRKSA-N	290.385	-0.095	0	40	CBAB	
O=S(=O)(c1ccc2nnn(O)c2c1)N1CCOCC1	3324518	DRTKWKYMHRDNTH-UHFFFAOYSA-N	284.297	-0.311	0	40	CBAB	
CCN(CC)CCCN[C@H]1CS(=O)(=O)C[C@H]1O	4129607	JAEFETPFAVEXLA-WDEREUQCSA-N	264.391	-0.534	0	40	CBAB	
O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCNC1=O	5291878	WEIFSTYOKUWMQJ-UHFFFAOYSA-N	294.311	-0.207	0	40	CBAB	
O=c1ccn(S(=O)(=O)c2ccc(F)cc2)c(=O)[nH]1	5769573	CUILMQAKNNLEKM-UHFFFAOYSA-N	270.241	-0.087	0	40	CBAB	
CCN1CCC[C@H]1CNC(=O)C(=O)NCCCOC	6953151	HLKBIGBONRCARE-NSHDSACASA-N	271.361	-0.260	0	40	CBAB	
O=C(O)CN(C(=O)Cn1nc2ccccn2c1=O)C1CC1	37589287	NYEIOJWJGJGQJZ-UHFFFAOYSA-N	290.279	-0.428	0	40	CBAB	
COC(=O)[C@H]1CC(=O)N(CCCN2CCOCC2)C1	45958441	DPQNBTFZMMSUCH-NSHDSACASA-N	270.329	-0.270	0	40	CBAB	
CC(C)S(=O)(=O)NC[C@@H]1CCCN(CC(N)=O)C1	58394046	KJUAPFHIDAZQEW-JTQLQIEISA-N	277.390	-0.489	0	40	CBAB	
O=C1CCCN1CCCN1CCO[C@H](Cn2cncn2)C1	69981553	DQAPUCQTNKGISZ-ZDUSSCGKSA-N	293.371	-0.009	0	40	CBAB	
O=C1C[C@@H](N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)C(=O)N1	104086964	UXHWEELGHSNQLM-WFADCGHZSA-N	274.276	-0.401	0	40	CBAB	
O=C1NCCN1C(=O)N1CC[C@H](N2C(=O)COC2=O)C1	225703005	OXPVZSQNMPPZLK-ZETCQYMHSA-N	282.256	-0.815	0	40	CBAB	
Cn1nccc1C(=O)N1CC[C@](O)(CN2CCOCC2)C1	257309132	TZRLZULUAIQDAW-AWEZNQCLSA-N	294.355	-0.671	0	40	CBAB	
CC[C@@H](C(=O)O)N(C)S(=O)(=O)c1cnnn1C	650236195	GMBBXJCTGZZJMQ-LURJTMIESA-N	262.291	-0.701	0	40	CBAB	
CN1C(=O)COC[C@H]2CN(Cc3nncn3C)CC[C@@H]21	1888834412	YVOHBHGZQMKFNO-MNOVXSKESA-N	279.344	-0.506	0	40	CBAB	
Cn1cnnc1SCC(=O)N[C@@H]1CCS(=O)(=O)C1	8249587	CASDGTUARHWUGK-SSDOTTSWSA-N	290.370	-0.790	0	40	CBAB	
CC1(C)NC(=O)N(C[C@H](O)CN2CCOCC2)C1=O	19882293	NTMQHOLHUHTIQJ-SECBINFHSA-N	271.317	-0.990	0	40	CBAB	
CC(=O)N1CCC[C@H](C(=O)OCC(=O)N2CCNC2=O)C1	25167891	GZGSTYAHXXEGGJ-JTQLQIEISA-N	297.311	-0.660	0	40	CBAB	
CCOC(=O)Cc1c(C)[nH]c2c1c(=O)n(C)c(=O)n2C	32918667	RMBXXGFYNXSSAS-UHFFFAOYSA-N	279.296	-0.021	0	40	CBAB	
O=C(CCNc1ccc2nnnn2n1)N1CCCC1	44893560	KXRSZPHJNMJIQL-UHFFFAOYSA-N	261.289	-0.056	0	40	CBAB	
O=C(NCC(=O)N1CCCC1)[C@@H]1CC(=O)N(CC2CC2)C1	46187930	CHVAHAUTXQXXFP-GFCCVEGCSA-N	293.367	-0.017	0	40	CBAB	
COc1ccc(C(N)=O)c(OCc2nc(N)nc(N)n2)c1	48300583	ZMMZZOGPBKKUSD-UHFFFAOYSA-N	290.283	-0.278	0	40	CBAB	
CCc1n[nH]c([C@H]2CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)n1	83829786	JXFJYTYAMCANQD-DTWKUNHWSA-N	293.327	-0.454	0	40	CBAB	
COCC(=O)N1Cc2nnn(C)c2[C@H](COC)C1	96060643	AWVNTGWIOVNSGQ-QMMMGPOBSA-N	254.290	-0.466	0	40	CBAB	
O=c1cc(CNS(=O)(=O)C2CC2)nc2n1CCCNC2	96197619	GXDSJWWKDMKYAZ-UHFFFAOYSA-N	298.368	-0.682	0	40	CBAB	
C[C@H]1CS(=O)(=O)CCN1CC(=O)N1CCCC1	96417897	NKNKIEBBOWTWCK-JTQLQIEISA-N	260.359	-0.272	0	40	CBAB	
CC[C@H](C(N)=O)N1CC[C@H](CN2CCOCC2)C1	96424595	CFHUIYVPIRJFMH-VXGBXAGGSA-N	255.362	-0.096	0	40	CBAB	
COCCCn1c(=O)[nH]c(C(=O)O)c(CN(C)C)c1=O	222654356	UBGHVSUDDJGQHF-UHFFFAOYSA-N	285.300	-0.667	0	40	CBAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(N)CN	242538704	JCOHYBPQAGZKPP-YNEHKIRRSA-N	298.364	-0.028	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)C2CCOCC2)C1	257225456	FGGZBFUENLHDNO-LBPRGKRZSA-N	283.372	-0.451	0	40	CBAB	
Cc1nnsc1C(=O)N1CC[C@H](N2C(=O)CNC2=O)C1	585331494	MZTSXGJARJABFD-ZETCQYMHSA-N	295.324	-0.387	0	40	CBAB	
CN(C1COC1)[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O	1615121096	MVHHFGAXYJOJRP-YRGRVCCFSA-N	283.372	-0.969	0	40	CBAB	
CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)[C@H]3CCOC3)C[C@H]12	2055713555	FJVVVQKVIRFLFF-LPEHRKFASA-N	281.312	-0.676	0	40	CBAB	
CC1=CC[C@@H](NC(=O)NC(CO)(CO)CO)CC1	3047986	SVAALCFYDNZZEX-SNVBAGLBSA-N	258.318	-0.500	0	40	CBAB	
CC1=NON[C@H]1OC[C@@](C)(N)COc1nonc1C	4142085	YAPUKCXULGZWBU-WCBMZHEXSA-N	271.277	-0.272	0	40	CBAB	
CN(C)CCCNC(=O)C(=O)NC[C@H]1CCCO1	4497836	NLVZVQZDSFXTLS-SNVBAGLBSA-N	257.334	-0.651	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)NC[C@@H]2CCOC2)C[C@@H](C)O1	45742971	UTIVLNVUYYULDP-AXFHLTTASA-N	278.374	-0.034	0	40	CBAB	
CC(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1	51160236	BJTAKLDODYJWNF-UHFFFAOYSA-N	286.357	-0.291	0	40	CBAB	
CN1CCn2c(nnc2[C@@H]2CCCN(CCO)C2)C1	72367752	VZSHSQVLHZQEHT-LLVKDONJSA-N	265.361	-0.105	0	40	CBAB	
CC[C@H](CO)NC(=O)NC[C@@H]1CCS(=O)(=O)C1	89943588	RWRFKYBENTUXTM-DTWKUNHWSA-N	264.347	-0.509	0	40	CBAB	
O=C1CC[C@@H](NS(=O)(=O)CCc2ccccc2)C(=O)N1	90014900	COPIVSBRWYBAPW-LLVKDONJSA-N	296.348	-0.046	0	40	CBAB	
COCCNCCNC(=O)c1ccc2c(c1)nnn2C	152403096	YDEVXHWTPLHIEV-UHFFFAOYSA-N	277.328	-0.066	0	40	CBAB	
O=C1CCC(=O)N1C1CN(S(=O)(=O)c2cccnc2)C1	206953632	VKZYRFLBEHUOPM-UHFFFAOYSA-N	295.320	-0.397	0	40	CBAB	
C[C@@]1(C(N)=O)CC(c2cnc(N3CCOCC3)nc2)=NO1	226084971	ASSRJVTZYUEUJL-ZDUSSCGKSA-N	291.311	-0.318	0	40	CBAB	
CCc1cccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	253605874	ORTPIKXHHPMDKT-PDWCTOEPSA-N	284.308	-0.572	0	40	CBAB	
CC(=O)N1CCC[C@H]1C(=O)N1CC[C@](O)(CN(C)C)C1	257276709	NUVORNIETWEZLY-JSGCOSHPSA-N	283.372	-0.478	0	40	CBAB	
Cn1cnc(S(=O)(=O)N[C@H]2C(=O)NCC2(C)C)c1	585094251	WREVQRNKAOHBJA-QMMMGPOBSA-N	272.330	-0.777	0	40	CBAB	
O=S(=O)(NC[C@@]1(OCCO)CCSC1)C1CC1	1565520406	RQUKUJCUTMAJKE-JTQLQIEISA-N	281.399	-0.047	0	40	CBAB	
CCN1C(=O)CO[C@@H]2CN(C(=O)C3(F)CC3)C[C@H]21	1565550032	NDVKUZMCQGJXQK-RKDXNWHRSA-N	256.277	-0.053	0	40	CBAB	
CCN1C(=O)CC[C@H]1c1nc(CNS(C)(=O)=O)no1	1775964113	SGABPJJFLQHMGX-ZETCQYMHSA-N	288.329	-0.198	0	40	CBAB	biogenic,in-vitro
Cc1cnc(C(=O)O[C@H](C)C(=O)NC(N)=O)cn1	3521070	KOPDCLGTNSZWQE-ZCFIWIBFSA-N	252.230	-0.475	0	40	CBAB	
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCC(N)=O	4499606	FTJNQPDFCOJVTN-MRVPVSSYSA-N	271.317	-0.013	0	40	CBAB	
CN(C)CCNC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1	5352259	KMQQRCIXQPTAPL-NSHDSACASA-N	299.371	-0.534	0	40	CBAB	
CC[C@H](C)[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O	5706874	QYLJIYOGHRGUIH-YIZRAAEISA-N	287.364	-0.808	0	40	CBAB	endogenous,in-man
O=C1CCC(C(=O)NCc2nnc3ccccn23)=NN1	6608227	YWSALPONYJCFHI-UHFFFAOYSA-N	272.268	-0.389	0	40	CBAB	
C[C@H](CNC(=O)c1nccnc1N)N1CCOCC1	40512407	DDUSBKOFRZKBIF-SECBINFHSA-N	265.317	-0.491	0	40	CBAB	
O=C(CNC(=O)c1ccc(=O)[nH]c1)NC[C@@H]1CCCO1	42384787	GPPBLSXASFQCGP-JTQLQIEISA-N	279.296	-0.600	0	40	CBAB	
CCc1nc2n(n1)C[C@H](NCCS(C)(=O)=O)CC2	71876942	DDDSGMLXXSRYLP-SECBINFHSA-N	272.374	-0.211	0	40	CBAB	
COCCNC(=O)C(=O)NCC[C@@H](O)C(C)(C)C	75157813	YSXJUOMCOOSQFA-SECBINFHSA-N	260.334	-0.338	0	40	CBAB	
C[C@@H]1C[C@H](C(=O)O)C[C@]1(C(=O)O)S(C)(=O)=O	110770859	WBHWQZBYUGBWMS-JHEQGTHGSA-N	250.272	-0.015	0	40	CBAB	
CCCn1c(=O)[nH]c(C(=O)O)c(CN(C)C)c1=O	222652085	DRCOWAXZYSROLZ-UHFFFAOYSA-N	255.274	-0.294	0	40	CBAB	
O=C(c1cc(O)ncn1)N1CCN(c2ncccn2)CC1	244975055	HZUQDRHLLZMUIB-UHFFFAOYSA-N	286.295	-0.065	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1c(C)noc1C	257245147	IOGCDKKOHICFSK-ZJUUUORDSA-N	280.328	-0.303	0	40	CBAB	
Cc1cccc(C(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)n1	257258652	KUXWZDZHRUGIOW-GHMZBOCLSA-N	299.352	-0.875	0	40	CBAB	
CC(C)(C)OC(=O)N1CC(NC(=O)C2CNC2)C1	2032923038	USGSJJMQOTVQIH-UHFFFAOYSA-N	255.318	-0.059	0	40	CBAB	
COC(=O)CCCC1C(=O)N(C)C(=O)N(C)C1=O	1389982	HYCXVMVMMIHKSQ-UHFFFAOYSA-N	256.258	-0.004	0	40	CBAB	
O=C(CC(=O)NC[C@H]1CCCO1)NC[C@@H]1CCCO1	12504568	YQZIBQSZKSDPLD-PHIMTYICSA-N	270.329	-0.033	0	40	CBAB	
COc1ccccc1CN[C@H]1CS(=O)(=O)C[C@H]1O	13728890	LVPAWRPSQKUZGT-WDEREUQCSA-N	271.338	-0.057	0	40	CBAB	
CCCN(C#N)C1N[C@@H](NCC)N[C@H](NCC)N1	19329118	MQOBCUQEGLVDBB-UWVGGRQHSA-N	255.370	-0.968	0	40	CBAB	
CCOC(=O)NCCC(=O)N1CCN(C(C)=O)CC1	32923883	WQOLVVSCESSAIO-UHFFFAOYSA-N	271.317	-0.187	0	40	CBAB	
CC(C)(C)C(=O)NCCC(=O)N[C@@H]1CCS(=O)(=O)C1	37150003	HFHUYJUFEFOOBW-SECBINFHSA-N	290.385	-0.158	0	40	CBAB	
CS(=O)(=O)N1CCC[C@H](NC(=O)c2csnn2)C1	49318868	HADANGJTGZMPTK-ZETCQYMHSA-N	290.370	-0.308	0	40	CBAB	
O=C(Nc1nncs1)C(=O)Nc1nncs1	59770832	HQGOUHOYXAOLQH-UHFFFAOYSA-N	256.272	-0.033	0	40	CBAB	
CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cn[nH]c2)C1	72368762	LKXUIGAQTWCWPB-MRVPVSSYSA-N	272.330	-0.444	0	40	CBAB	
CS(=O)(=O)NC[C@H]1CCCCN1CCC(=O)O	89486725	QICOCHYUCWFFAI-SECBINFHSA-N	264.347	-0.135	0	40	CBAB	
CS(=O)(=O)C1(c2noc(CN)n2)CCOCC1	96524320	WTLNBHKGXMEPLE-UHFFFAOYSA-N	261.303	-0.421	0	40	CBAB	
NC(=O)CNC(=O)c1ccc(OC[C@@H]2CCCO2)nc1	245174022	YGPOZLLYIUGMOU-JTQLQIEISA-N	279.296	-0.146	0	40	CBAB	
OC[C@@H]1O[C@H](n2cnc3c(NO)ncnc32)C[C@H]1O	4946643	BFOWFSDEOHCFQL-VQVTYTSYSA-N	267.245	-0.732	0	40	CBAB	
CS(=O)(=O)NCc1ccc(CNS(C)(=O)=O)cc1	6249186	WFEUENQHKPRQFQ-UHFFFAOYSA-N	292.382	-0.215	0	40	CBAB	
Cn1ncnc1C(O)(c1ncnn1C)C(F)(F)F	12769487	WUSGRCQSSQYROM-UHFFFAOYSA-N	262.195	-0.258	0	40	CBAB	
Cn1nnc([C@H](O)CN2C(=O)c3ccccc3C2=O)n1	16382698	HFCYQKQOGSBABF-SECBINFHSA-N	273.252	-0.460	0	40	CBAB	
COCCNC(=O)CNS(=O)(=O)c1ccccc1F	32975375	SGQHNTDSYJPOJB-UHFFFAOYSA-N	290.316	-0.133	0	40	CBAB	
Cn1c(CS(=O)(=O)c2ccccn2)cc(=O)n(C)c1=O	40539954	JVQLZPKVNUBZLG-UHFFFAOYSA-N	295.320	-0.547	0	40	CBAB	
NC(=O)CN1CCN(C(=O)COc2cccc(F)c2)CC1	54482054	BKMYCHPAKUPMBG-UHFFFAOYSA-N	295.314	-0.166	0	40	CBAB	
CN1CCO[C@H](CNCc2ccc(OCC(N)=O)cc2)C1	69624556	XVVLYQDUCQWACT-CQSZACIVSA-N	293.367	-0.029	0	40	CBAB	
CCc1nnc2n1CCN(C[C@@H](O)Cn1cccn1)C2	72267505	VRYQWAOFTYNHSZ-LLVKDONJSA-N	276.344	-0.086	0	40	CBAB	
Cc1ccn(-c2ccc(N(CCO)CCO)nn2)n1	84247997	VPLIWQRXECKKKZ-UHFFFAOYSA-N	263.301	-0.238	0	40	CBAB	
NC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	101634836	AXNOGOVNZLKBFI-HTQZYQBOSA-N	268.269	-0.810	0	40	CBAB	
Cn1cnc(S(=O)(=O)NCCn2ccn3nccc23)c1	206747983	ZOGWJYHKZKPDBM-UHFFFAOYSA-N	294.340	-0.152	0	40	CBAB	
CCN1CCC(N2CCN(C(C)=O)C[C@H](C(N)=O)C2)CC1	257289197	PXLIGIPWVZKASV-ZDUSSCGKSA-N	296.415	-0.264	0	40	CBAB	
Cc1nonc1CC(=O)N1CCN(C)[C@@H](C(=O)O)C1	257323396	WJYVQXWZEMNYQJ-SECBINFHSA-N	268.273	-0.852	0	40	CBAB	
CC(C)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NC3CC3)O[C@@H]2[C@@H]1O	604381732	LZKVMAABOQJVTL-PRSHDEELSA-N	298.383	-0.061	0	40	CBAB	biogenic,in-vitro
COc1nc(N(C)C)nc(N(C#N)[C@@H](C)C(=O)N(C)C)n1	68522	HBDCRZDLXMXUEO-QMMMGPOBSA-N	293.331	-0.290	0	40	CBAB	
Cc1ccc(NC[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	6256056	MCBMRIOXIOEJPX-ZDEQEGDKSA-N	253.298	-0.112	0	40	CBAB	
C[C@H](C(=O)NCCO)N1C(=O)c2ccccc2C1=O	11565792	LYRZNYJAKJTYLH-MRVPVSSYSA-N	262.265	-0.220	0	40	CBAB	
COC(=O)[C@@H]([C@@H](C(=O)OC)[P@@H](=O)O)[P@@H](=O)O	15188644	BPYIRXBRBUWDRR-ZXZARUISSA-N	274.102	-0.996	0	40	CBAB	
CCS(=O)(=O)N1CCN(C(=O)c2cc(C)n[nH]2)CC1	15680599	CNSQNFSQGOAALE-UHFFFAOYSA-N	286.357	-0.174	0	40	CBAB	
O=C(CN1C(=O)CCC1=O)OCC(=O)c1ccc[nH]1	24661292	LQMAVGORMMAJOW-UHFFFAOYSA-N	264.237	-0.110	0	40	CBAB	
C[C@@H](C(=O)N1CCN(c2ncccn2)CC1)n1cncn1	29739038	BWHYSOFZUVQWOB-NSHDSACASA-N	287.327	-0.022	0	40	CBAB	
C[C@H](CNc1ccc2nnnn2n1)N1CCOCC1	40511162	BXFGPWFJBPYWMK-SECBINFHSA-N	263.305	-0.348	0	40	CBAB	
CNS(=O)(=O)Cc1cccc(CNS(C)(=O)=O)c1	58268226	CYUXMZJPMKXBQZ-UHFFFAOYSA-N	292.382	-0.215	0	40	CBAB	
CS(=O)(=O)NCCNc1cncc(-n2cccn2)n1	58404544	WZUCVWJQZYFLCP-UHFFFAOYSA-N	282.329	-0.377	0	40	CBAB	
O=C(c1cnccn1)N1CC(C(=O)N2CCOCC2)C1	70841383	ISDBLOCGDMRXQD-UHFFFAOYSA-N	276.296	-0.593	0	40	CBAB	
CC(C)N1C[C@H](C(=O)N2CCOC[C@@H]2C(=O)O)CC1=O	88375192	BIUYBWQZHOXGGX-NXEZZACHSA-N	284.312	-0.445	0	40	CBAB	
CCn1cnnc1CNC(=O)N1CCC(C(=O)NC)CC1	89310099	JOOLYTWVLZEWNJ-UHFFFAOYSA-N	294.359	-0.034	0	40	CBAB	
COCCn1cc(NC(=O)CC[C@H]2NC(=O)NC2=O)cn1	97915070	XRIPZEUHIISJLT-SECBINFHSA-N	295.299	-0.544	0	40	CBAB	
CCOC(=O)CN1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	100001865	HLRQJAXOZIIORA-GWESGZDDSA-N	281.264	-0.584	0	40	CBAB	
CN1C(=O)C(C(=O)NCc2ccco2)C(=O)N(C)C1=O	101817879	DCLZKDBPAJGZLV-UHFFFAOYSA-N	279.252	-0.438	0	40	CBAB	
Cn1c(N)c(I)c(=O)[nH]c1=O	167733576	ORXBRUBVVXEDOP-UHFFFAOYSA-N	267.026	-0.740	0	40	CBAB	
CN(C)C[C@]1(O)CCN(C(=O)Cn2cccn2)C1	205682005	RUSQCOQLADVVHX-GFCCVEGCSA-N	252.318	-0.592	0	40	CBAB	
O=C(C1CCC1)N1CC[C@@H](N2C(=O)CNC2=O)C1	585330924	WNZKHDMFHXDETE-SECBINFHSA-N	251.286	-0.061	0	40	CBAB	
CCn1c(O)nc2c(N3CC[C@](F)(C(N)=O)C3)ncnc21	2086850118	FFDCPGCPGNMQFD-GFCCVEGCSA-N	294.290	-0.045	0	40	CBAB	
Cn1nc(-c2ccncc2)nc2c(=O)n(C)c(=O)nc1-2	267656	SYAZUOOOZFIYOB-UHFFFAOYSA-N	270.252	-0.564	0	40	CBAB	
OC[C@@H]1O[C@@H](Oc2cccc(Cl)c2)[C@@H](O)[C@H](O)[C@@H]1O	4021974	YLHUCWGBYLKMNO-MTVMDMGHSA-N	290.699	-0.481	0	40	CBAB	
O=C(NCCCO)c1c(O)nc2sccn2c1=O	9287775	SGYLHTDMTPVBGY-UHFFFAOYSA-N	269.282	-0.426	0	40	CBAB	
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	13151344	HLRQJAXOZIIORA-QYVSTXNMSA-N	281.264	-0.584	0	40	CBAB	
CCn1nnc2c(=O)n(CC(=O)NC(C)(C)C)cnc21	13531542	TXQNVFQERUXAIY-UHFFFAOYSA-N	278.316	-0.077	0	40	CBAB	
Cc1nn(C)cc1CN1CCO[C@](C)(C(N)=O)C1	19746851	YTAUUDHEMGEDMX-LBPRGKRZSA-N	252.318	-0.195	0	40	CBAB	
CCN(C[C@H]1CCOC1)C(=O)CN(C)S(C)(=O)=O	40541221	CEXJARFEUSTNJW-SNVBAGLBSA-N	278.374	-0.237	0	40	CBAB	
C[C@@H](NCCn1cccn1)C(=O)N1CCOCC1	42540859	NZOKOZOBOFOETQ-LLVKDONJSA-N	252.318	-0.280	0	40	CBAB	
CC(C)CN1C[C@@H](C(=O)NCCN2CCOCC2)CC1=O	45882317	KUPKKUKNTQLHJL-ZDUSSCGKSA-N	297.399	-0.061	0	40	CBAB	
COCC(=O)N1CCN(CC(=O)NC(C)C)CC1	60782093	GYAASEKFIJETQB-UHFFFAOYSA-N	257.334	-0.698	0	40	CBAB	
CCOCCN1CCN(CC(=O)N2CCC2)CC1	69658744	DHYJVEYZIISKBN-UHFFFAOYSA-N	255.362	-0.127	0	40	CBAB	
O=C(NCC1(O)CCOCC1)C(=O)Nc1ccon1	70638980	UCBRLXUPLVMNFU-UHFFFAOYSA-N	269.257	-0.729	0	40	CBAB	
CC(=O)NCCC(=O)N1CCO[C@@H](c2nc(C)n[nH]2)C1	76044955	ONWAKFSXANQSRE-SNVBAGLBSA-N	281.316	-0.461	0	40	CBAB	
CC(=O)Nc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	96220802	MHOOELFTBBLWLZ-FDYHWXHSSA-N	282.296	-0.504	0	40	CBAB	biogenic
Cc1ccc(C(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)cn1	257342884	ZQMNHAMQYYVMKM-GHMZBOCLSA-N	299.352	-0.875	0	40	CBAB	
CCCN(C(=O)c1ncoc1C)[C@@H]1COC[C@@H](O)[C@H]1O	643551238	QPXXCVOTVIHQIX-FOGDFJRCSA-N	284.312	-0.044	0	40	CBAB	
CN(C)CCN1C[C@@H]2CN(C(=O)C3(F)CC3)C[C@H]2C1=O	1565545763	OFXMQJLYWJUJSZ-GHMZBOCLSA-N	283.347	-0.033	0	40	CBAB	
CS(=O)(=O)NCc1nnnn1-c1ccc(F)cc1	9571246	RDPVAEYGMFOONM-UHFFFAOYSA-N	271.277	-0.149	0	40	CBAB	
CNC(=O)NC(=O)CCN1CCN(c2ncccn2)CC1	29922728	GUTGXROWUOVOIS-UHFFFAOYSA-N	292.343	-0.556	0	40	CBAB	
O=S(=O)(NCCO)c1cccc2nsnc12	35610712	DKKMUWXVVMIMAW-UHFFFAOYSA-N	259.312	-0.038	0	40	CBAB	
O=C(CN1CCC(CO)CC1)NC[C@H]1CCCO1	47958783	CBKLGQQILPRJDW-GFCCVEGCSA-N	256.346	-0.014	0	40	CBAB	
NC(=O)NC(=O)CCN1C(=O)c2ccccc2C1=O	65531361	LADQBXIDKUNMPJ-UHFFFAOYSA-N	261.237	-0.132	0	40	CBAB	
CC(=O)N1CCC[C@@H](C(=O)NC[C@H](O)CN(C)C)C1	72257373	OFJANBXXYKQITL-NEPJUHHUSA-N	271.361	-0.716	0	40	CBAB	
Cc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c(=O)[nH]1	75118619	ODKLOOXWLBTLNN-QMMMGPOBSA-N	270.310	-0.400	0	40	CBAB	
CNC(=O)C1(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)CC1	89385810	NKURBJMRUOWXHT-NEPJUHHUSA-N	295.383	-0.430	0	40	CBAB	
CN1CCN(C(=O)[C@H]2CNCCO2)C(C)(C)C1=O	94866125	YMFSOFZJUJPLLY-SECBINFHSA-N	255.318	-0.946	0	40	CBAB	
O=C1NC(=O)C2(CCN(C(=O)COCC3CC3)CC2)N1	97139939	FBGRIPDTKMPMCX-UHFFFAOYSA-N	281.312	-0.386	0	40	CBAB	
Nc1cccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)c1	217413466	IHLIDWDROVYLEV-UWVGGRQHSA-N	267.310	-0.036	0	40	CBAB	
O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCCN1CCOCC1	225721224	ZRYNEBVSYYYBCZ-NOOOWODRSA-N	296.323	-0.911	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)CCn2ccc(C)n2)CCN1	257238403	HKVGYALYLCGOMN-NSHDSACASA-N	279.344	-0.872	0	40	CBAB	
CNc1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@H](CO)O1	4775784	QPKHFQHVYJMSQB-LYFYHCNISA-N	280.288	-0.909	0	40	CBAB	
NC(=O)c1ccc(C(=O)OCC(=O)N2CCNC2=O)cc1	14168532	GHGQNBPUVFRWJG-UHFFFAOYSA-N	291.263	-0.506	0	40	CBAB	
COC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)OC	18067390	LEQHUVYJJLWQQU-OCAPTIKFSA-N	262.214	-0.804	0	40	CBAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nn1cnnc1	18244168	XVIJYMNBPKWEBF-UWVGGRQHSA-N	289.295	-0.311	0	40	CBAB	
Cc1c([C@@H]2[C@H](C(N)=O)[C@@](C)(O)Nc3ncnn32)cnn1C	28296223	MODPOASXGZATBR-KBVBSXBZSA-N	291.315	-0.855	0	40	CBAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)c2cnccn2)C1	29207379	NLVKALLAQLDHRK-VIFPVBQESA-N	284.341	-0.370	0	40	CBAB	
CS(=O)(=O)c1ccc(N2CCN(CCO)CC2)cc1N	42783751	UIEQEQXIMNNPIC-UHFFFAOYSA-N	299.396	-0.213	0	40	CBAB	
COC[C@H](C)NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12	45819634	FMFPHPCZLOBNSD-VIFPVBQESA-N	299.352	-0.365	0	40	CBAB	
CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCS(=O)(=O)C1	48301531	GUAKJKCLSZNALJ-ZJUUUORDSA-N	290.385	-0.302	0	40	CBAB	
O=C([C@@H]1CN(c2ncccn2)CCO1)N1CCOCC1	72379304	OAUWSAXOTHPRGS-NSHDSACASA-N	278.312	-0.459	0	40	CBAB	
C[C@H](O)[C@H]1CCN(CC(=O)N[C@@H]2CCCCNC2=O)C1	96002372	JZAFAGHPQLMDCQ-SDDRHHMPSA-N	283.372	-0.526	0	40	CBAB	
CNC(=O)[C@H]1COC2(CN(C(=O)C3=CCCC3)C2)CN1C	306144082	YVQKPWAYMGYTCY-GFCCVEGCSA-N	293.367	-0.246	0	40	CBAB	
O=C(CN1CCOCC1)N1Cc2ccnn2CC[C@H]1CO	585096936	FTBKLHRPOIJZDX-ZDUSSCGKSA-N	294.355	-0.692	0	40	CBAB	
CC(=O)N1CCC[C@@]1(CO)CC(=O)NCc1nccn1C	585281328	WFJSFHWNRNCVGF-AWEZNQCLSA-N	294.355	-0.200	0	40	CBAB	
COc1cnc(N2CC(N3CCNC(=O)C3)C2)nc1	1889065071	NAANVWKFFCEQIT-UHFFFAOYSA-N	263.301	-0.894	0	40	CBAB	
CC(C)n1nnnc1S[C@H](C)C(=O)NC(N)=O	12599056	LAVQJSAWBUUWFU-RXMQYKEDSA-N	258.307	-0.071	0	40	CBAB	
Cc1cc(O)cc(O)c1C(=O)OC[C@@H](O)[C@@H](O)CO	14609983	YTCVPMVUPQABQB-VHSXEESVSA-N	272.253	-0.723	0	40	CBAB	biogenic,in-vitro
C[C@H]1COCCN1Cc1cc(=O)n(C)c(=O)n1C	40511296	SPVUCFKXXIKBKV-VIFPVBQESA-N	253.302	-0.695	0	40	CBAB	
CCN1C[C@@H](C(=O)NCCn2ccnc2)CC1=O	46150209	XGEVOWUZBHFRCT-JTQLQIEISA-N	250.302	-0.132	0	40	CBAB	
Cc1cc(NCC(=O)NC(N)=O)ccc1-n1cnnn1	65535527	ASEQHOAPQCEOJH-UHFFFAOYSA-N	275.272	-0.422	0	40	CBAB	
CN(C(=O)NCCN1CCCC1)[C@@H]1CCS(=O)(=O)C1	89335169	JQASROFQUKWQKQ-LLVKDONJSA-N	289.401	-0.089	0	40	CBAB	
CN(C)CCN1CCc2ncc(Cn3cncn3)n2CC1	96197006	KASXMUQAFAFGGB-UHFFFAOYSA-N	289.387	-0.057	0	40	CBAB	
O=C1NCCCC[C@H]1Nc1ncnc2c1cnn2CCO	97199793	SXEJMRRRTDLMBE-SNVBAGLBSA-N	290.327	-0.101	0	40	CBAB	
CC(C)n1nccc1C(=O)N1CCN(C)C[C@H](C(N)=O)C1	257278711	ODIJUSFOQKXFPO-NSHDSACASA-N	293.371	-0.047	0	40	CBAB	
CN1CCN(C(=O)Cc2cccnc2)C[C@H](C(N)=O)C1	257282519	OUAOBVCMMVNSFM-GFCCVEGCSA-N	276.340	-0.500	0	40	CBAB	
COc1ncc(CN2CC[C@H]3OCC(=O)N(C)[C@H]3C2)cn1	257320598	VXNKNGAUQICCCE-NWDGAFQWSA-N	292.339	-0.083	0	40	CBAB	
O=C1CC(C(=O)NCCn2nc3c(cc2=O)CCC3)C1	585150094	AIMCTVPVBQCBNR-UHFFFAOYSA-N	275.308	-0.173	0	40	CBAB	
CCS(=O)(=O)N1CC[C@@H](OC)[C@H](CC(=O)NC)C1	585275190	ZNQVANCTEMJEAR-NXEZZACHSA-N	278.374	-0.191	0	40	CBAB	
CCOC(=O)c1c(N)n(N)c(=O)c2nnsc12	3770888	CAFHEJOUWKQRGH-UHFFFAOYSA-N	255.259	-0.674	0	40	CBAB	
C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1NN=C(c2ccccc2)S1	4018018	FCYHWCFQSBEANA-JOROOKJOSA-N	298.364	-0.526	0	40	CBAB	
OC[C@H]1O[C@@H](Oc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O	4028439	VTNZLQTUEWINQW-RMPHRYRLSA-N	290.699	-0.481	0	40	CBAB	
C[C@@H](O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	5106450	LLURZZQATGMQGS-OSHGMZADSA-N	298.291	-0.344	0	40	CBAB	
O=S1(=O)C[C@@H](N2CCN(c3ccccn3)CC2)[C@@H](O)C1	37487471	QFFWRXKBKYPTSH-NEPJUHHUSA-N	297.380	-0.639	0	40	CBAB	
Cc1[nH]ncc1S(=O)(=O)N(C)CC(=O)NC1CC1	37731181	QQNQQRAAANMOCG-UHFFFAOYSA-N	272.330	-0.383	0	40	CBAB	
CNC(=O)CN1CCC(NC(=O)c2cnccn2)CC1	46448307	QJYOVTWBPFFPKA-UHFFFAOYSA-N	277.328	-0.583	0	40	CBAB	
CN(CC(=O)N1CCSCC1)S(C)(=O)=O	49215390	HJDLQVYSXLAPNF-UHFFFAOYSA-N	252.361	-0.547	0	40	CBAB	
CCNC(=O)c1cc(OCC(=O)N2CCOCC2)n(C)n1	57312524	CINCUVGFRXSPIM-UHFFFAOYSA-N	296.327	-0.593	0	40	CBAB	
COCCNC(=O)C[C@H]1SC2=NCCN2C1=O	61718978	HUXYVCDZYLPCQK-SSDOTTSWSA-N	257.315	-0.547	0	40	CBAB	
O=C(NCCS(=O)(=O)N1CCSCC1)NC1CC1	71884008	RQEZLZIKWBKONW-UHFFFAOYSA-N	293.414	-0.173	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)c2cscn2)CCO1	72371808	UQEBKIQXLBXWID-QMMMGPOBSA-N	255.299	-0.270	0	40	CBAB	
C[C@H](Cn1cncn1)NC(=O)c1ccc(=O)n(C)c1	95954470	UCLMYZYPXPRJJP-SECBINFHSA-N	261.285	-0.205	0	40	CBAB	
O=C(CN1C(=O)CCC1=O)N1CCn2nccc2C1	238913881	SKAIRHDGGSMVIG-UHFFFAOYSA-N	262.269	-0.626	0	40	CBAB	
CC(=O)N1CCn2c(nnc2[C@@H]2CCCN2CC(N)=O)C1	257265024	LWZCIJMENBWOBC-JTQLQIEISA-N	292.343	-0.738	0	40	CBAB	
CCS(=O)(=O)N1Cc2ccnn2[C@@H](CC(=O)NC)C1	585095349	PSAYXDRMKBZVCA-JTQLQIEISA-N	286.357	-0.274	0	40	CBAB	
Cn1cc(C(=O)Nn2c(O)nc3ccccc3c2=O)nn1	1775969099	XNEKGLBDNMPLKI-UHFFFAOYSA-N	286.251	-0.386	0	40	CBAB	
CCn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C	180646	BHLQHVCNJZANDO-UHFFFAOYSA-N	284.297	-0.380	0	40	CBAB	biogenic,in-vitro
CC(=O)OC[C@@H]1OCO[C@@H]2[C@@H](COC(C)=O)OCO[C@H]12	1576789	DLKUXUOKMVCLLB-WRWGMCAJSA-N	290.268	-0.404	0	40	CBAB	
C[C@@H](NC(=O)C(=O)[C@H]1C(=O)Nc2ccccc21)C(=O)O	3191986	ARTYSUSQKLAXHH-MUWHJKNJSA-N	276.248	-0.119	0	40	CBAB	
CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)CC1	3882705	GTZSZTZSWUSZPY-OXJKWZBOSA-N	292.335	-0.053	0	40	CBAB	in-vitro
N=C(N)N1CCN(C[C@H](O)COc2ccccc2)CC1	4764267	GYSWCBIRFLAWSS-LBPRGKRZSA-N	278.356	-0.063	0	40	CBAB	
COC(=O)[C@H]1[C@@H]2CS(=O)(=O)C[C@@H]2[C@@H]1C(=O)OC	17139955	ZETDYEHBMHFWAY-YWIQKCBGSA-N	262.283	-0.761	0	40	CBAB	
CCc1noc(CN2CCN(S(C)(=O)=O)CC2)n1	40489638	UWGSKOSHZXJWMC-UHFFFAOYSA-N	274.346	-0.291	0	40	CBAB	
CCCCN(C)S(=O)(=O)NC[C@@H]1CCS(=O)(=O)C1	46799730	MNZRUACDWQYPRP-JTQLQIEISA-N	298.430	-0.013	0	40	CBAB	
O=S1(=O)CC[C@@H](NC[C@@H]2CNc3ccnn3C2)C1	58309836	HMSNILQITGVVCY-NXEZZACHSA-N	270.358	-0.299	0	40	CBAB	
C[C@@H](C(=O)NC(N)=O)N1CCC(CN2CCOCC2)CC1	69029954	IVZSGIASSWPUCR-NSHDSACASA-N	298.387	-0.386	0	40	CBAB	
COC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)n1	77301462	YXQWAPJMSPHWBK-FDDDBJFASA-N	299.283	-0.526	0	40	CBAB	in-vitro
C[C@H]1CCCN([C@H](C)CNC(=O)Cn2cnnn2)C1	106078810	NRANIJLWVQIANJ-WDEREUQCSA-N	266.349	-0.090	0	40	CBAB	
CN1Cc2ccnn2[C@H](C(=O)N2CCOCC2)C1	247720532	ACSUQGINKQMUPV-NSHDSACASA-N	250.302	-0.272	0	40	CBAB	
CC(=O)N1CCN(Cc2ccncc2)C[C@@H](C(N)=O)C1	257238916	HNCJESDGXCQYDH-CYBMUJFWSA-N	276.340	-0.153	0	40	CBAB	
Cc1cnc(C(=O)N2CCN(C(C)C)[C@H](C(N)=O)C2)cn1	257301866	SAGQYPXANIXQEH-LBPRGKRZSA-N	291.355	-0.195	0	40	CBAB	
CNC(=O)[C@H]1COC2(CN(C(=O)C3CC(F)C3)C2)CN1C	575404552	NMYBPWSRBYTOSL-VQXHTEKXSA-N	299.346	-0.608	0	40	CBAB	
Cc1cc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)c(C)o1	585285356	OOXRYFGINXPWAT-JLLWLGSASA-N	269.297	-0.006	0	40	CBAB	
CN(C)S(=O)(=O)N1CC(Oc2ccncc2)C1	1888865637	HNBXMKKOCFRMQL-UHFFFAOYSA-N	257.315	-0.049	0	40	CBAB	
Cn1ccc(=NC2(C(=O)N3CCCC3)CCNCC2)[nH]1	2055745931	RBFHFBKMRUSSNO-UHFFFAOYSA-N	277.372	-0.002	0	40	CBAB	
Cn1c(N)c(C(=O)c2cccs2)c(=O)n(C)c1=O	1563204	BGESWHDCPVUEJT-UHFFFAOYSA-N	265.294	-0.041	0	40	CBAB	
CC1(C)O[C@H]2[C@H](O1)[C@@H](O)[C@H](O)[C@H]1OC(C)(C)O[C@@H]21	4964200	ZQZGHZYIHMUHSI-AZDAQJLHSA-N	260.286	-0.238	0	40	CBAB	
OC[C@@H]1O[C@H](n2nnc3ccccc32)[C@@H](O)[C@@H]1O	5049026	FVOKDLHCFYDWMQ-VLEAKVRGSA-N	251.242	-0.957	0	40	CBAB	
Cn1cc(C(=O)OCC(=O)NC[C@@H]2CCCO2)cn1	25118445	LNKFRUJKUHWQOE-JTQLQIEISA-N	267.285	-0.128	0	40	CBAB	
CN(C)S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(N)=O	27914989	SDFPSHIZUBQJRS-UHFFFAOYSA-N	299.308	-0.670	0	40	CBAB	
CCN1C[C@@H](C(=O)N2CCO[C@@H](C(=O)O)C2)CC1=O	43701890	RKUVVFFRTIZZPZ-DTWKUNHWSA-N	270.285	-0.833	0	40	CBAB	
C[C@H](CN1CCOCC1)NS(=O)(=O)c1cnn(C)c1	46035615	DWBYGFKCILNPAV-SNVBAGLBSA-N	288.373	-0.581	0	40	CBAB	
C[C@@H](O)CN1CCN(CC(=O)NCc2ccco2)CC1	71847302	SRMZHLWPUYPEJL-GFCCVEGCSA-N	281.356	-0.106	0	40	CBAB	
CC(C)N1CCN(C(=O)c2ccn(C)n2)C[C@H]1C(N)=O	72350969	NBQAYKTZGQPOIN-NSHDSACASA-N	279.344	-0.560	0	40	CBAB	
Cn1cccc1[C@@H](O)CNC(=O)CN1C(=O)CCC1=O	77101569	VYDWTWUKGACSFG-JTQLQIEISA-N	279.296	-0.676	0	40	CBAB	
CC(=O)N1CCN(C(=O)CN2CCC[C@]2(C)C(=O)O)CC1	79490451	WJNQJYMDJFPKJL-CQSZACIVSA-N	297.355	-0.384	0	40	CBAB	
CCN1CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C1	205694478	GMIJXLYFFBUKQG-SNVBAGLBSA-N	277.390	-0.712	0	40	CBAB	
CCc1cc(C(=O)N2CCN(C)C[C@@H](C(=O)NC)C2)on1	257218829	DENSITRJWFAQSK-SNVBAGLBSA-N	294.355	-0.013	0	40	CBAB	
COc1ccccc1CC(=O)N1CCN(C)C[C@H]1C(N)=O	257317209	VIVJLJXDHOBJTF-LBPRGKRZSA-N	291.351	-0.134	0	40	CBAB	
O=C(NCCOCCN1C(=O)CCC1=O)c1cnccn1	575606665	PANYQMXYZUQGRH-UHFFFAOYSA-N	292.295	-0.628	0	40	CBAB	
CC(C)(C)[C@H]1CNC(=O)[C@H]1C(=O)NCCN1CCOCC1	606440702	SMNRGKXMBMGSAW-NWDGAFQWSA-N	297.399	-0.157	0	40	CBAB	
CC(C)CN(Cc1cnc[nH]1)[C@@H]1COC[C@@H](O)[C@H]1O	643586077	WXSIBQBVLTWDCH-UPJWGTAASA-N	269.345	-0.012	0	40	CBAB	
Cc1cn([C@@H]2CN(C3COC3)CC[C@@]2(C)O)c(=O)nc1O	1615157663	PPHVYQXBABRQGZ-BXUZGUMPSA-N	295.339	-0.346	0	40	CBAB	
CC(C)CCn1c(NN)nc2c1c(=O)n(C)c(=O)n2C	6159610	WJMKJEMODVBUJX-UHFFFAOYSA-N	280.332	-0.235	0	40	CBAB	
CC(C)[C@@H](NC(=O)c1c(C(=O)O)cnn1C)C(=O)O	12397462	UDEFMFMNQSHFAA-SSDOTTSWSA-N	269.257	-0.043	0	40	CBAB	
CC(=O)NCCNS(=O)(=O)N1CCCCCC1	23395877	YIRRDMUPMPSHLE-UHFFFAOYSA-N	263.363	-0.167	0	40	CBAB	
O=C(OCC(=O)N1CCNC1=O)C1CCOCC1	24936213	REKHFHMLWPMCBY-UHFFFAOYSA-N	256.258	-0.492	0	40	CBAB	
COc1ccc(C(=O)N2CCN(S(N)(=O)=O)CC2)cc1	40217734	LVPCESVFOYSODS-UHFFFAOYSA-N	299.352	-0.344	0	40	CBAB	
C[C@H]1CN(C[C@H](O)CN2CCCNCC2)C[C@H](C)O1	64875861	HJBZXKFAAKNDLH-MELADBBJSA-N	271.405	-0.248	0	40	CBAB	
CC(C)[C@H](O)CNS(=O)(=O)C[C@@H]1CCOC1	71921000	YQOGVMPGPKPBMX-NXEZZACHSA-N	251.348	-0.041	0	40	CBAB	
CC(C)(C)OC(=O)N1CC(NS(N)(=O)=O)C1	150167414	IDPYUZONWUBLCB-UHFFFAOYSA-N	251.308	-0.601	0	40	CBAB	
CCOCC(=O)N1Cc2ccnn2[C@H](CC(=O)NC)C1	585095139	DVESPIDKOSUWSH-LLVKDONJSA-N	280.328	-0.061	0	40	CBAB	
COc1ccnc(N2CC[C@@]3(C2)NC(=O)NC3=O)n1	605697590	NTEZIJFDDSOZBA-NSHDSACASA-N	263.257	-0.727	0	40	CBAB	
CC(C)(C)[C@@H]1CNC(=O)[C@@H]1C(=O)NCCN1CCOCC1	606440694	SMNRGKXMBMGSAW-NEPJUHHUSA-N	297.399	-0.157	0	40	CBAB	
CCN1C[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]2C1=O	1565545784	OUFZMKLBLCSQHX-BDAKNGLRSA-N	263.301	-0.635	0	40	CBAB	
CN(C)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C	814699	SLMBOKARIWSUIF-UHFFFAOYSA-N	299.352	-0.029	0	40	CBAB	
COCCN1C(=O)CC[C@@]2(CCC(=O)NC2)C1=O	2491952	VYRIWDOLSAKELP-GFCCVEGCSA-N	254.286	-0.322	0	40	CBAB	
CSc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)O1	5046528	HCCOXCDCIWQBMD-LYFYHCNISA-N	297.340	-0.229	0	40	CBAB	
Cc1ccc2nc([C@H](O)[C@H](O)[C@H](O)CO)[nH]c2c1	8581237	QYMKMZDWSYJGFV-GMTAPVOTSA-N	252.270	-0.381	0	40	CBAB	
CC[C@H](C)C(=O)NCC(=O)N[C@H]1CCCCNC1=O	48966032	QSOXCAMGUVNEJG-UWVGGRQHSA-N	269.345	-0.066	0	40	CBAB	
C[C@H](C(=O)N[C@@H]1CCN(C2CC2)C1)S(C)(=O)=O	58160355	LGHNLEFQWUOMDL-RKDXNWHRSA-N	260.359	-0.228	0	40	CBAB	
CCc1nnc2n1CCN(C[C@H](O)Cn1cccn1)C2	72267504	VRYQWAOFTYNHSZ-NSHDSACASA-N	276.344	-0.086	0	40	CBAB	
CCOC(=O)[C@H](C)n1c(S)nc2c1c(=O)[nH]c(=O)n2C	100685825	CHSMMORFBOXIDM-YFKPBYRVSA-N	298.324	-0.164	0	40	CBAB	
CSC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O	104646465	GXYLOXCSJFJFKA-POYYFJLXSA-N	298.324	-0.898	0	40	CBAB	biogenic,in-vitro
CC(=O)NCC(=O)NCc1nc(-c2cccnc2O)no1	238814166	BAVGECCJVKABBR-UHFFFAOYSA-N	291.267	-0.411	0	40	CBAB	
COc1cc(C(=O)NC[C@@H](O)CO)cc(OC)c1OC	6641373	YHRFMOZFYFNGGS-SECBINFHSA-N	285.296	-0.205	0	40	CBAB	
Cn1c(-[n+]2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	13207337	LEYASXKEMGHFKG-UHFFFAOYSA-O	258.261	-0.763	0	40	CBAB	
CS(=O)(=O)NCCNc1ccc(-n2cccn2)nn1	19924300	KDHGSBZMBIYBBK-UHFFFAOYSA-N	282.329	-0.377	0	40	CBAB	
C[C@@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](O)[C@H](O)[C@H]1O	36468921	VKJJAXLYSFNXBM-HPMQQCADSA-N	270.281	-0.615	0	40	CBAB	biogenic,in-vitro
O=S1(=O)C[C@@H]2NC(=S)N(C[C@@H]3CCCO3)[C@H]2C1	37531757	PIJOLBLNQCONDY-CIUDSAMLSA-N	276.383	-0.479	0	40	CBAB	
O=C(NC1CC1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	45828837	JWBWQXUZTHJAFW-SECBINFHSA-N	299.352	-0.570	0	40	CBAB	
O=C(O)C1(C(=O)N2CCN(c3ncccn3)CC2)CC1	50290115	IOWPBTQZFCKIFO-UHFFFAOYSA-N	276.296	-0.010	0	40	CBAB	
CCOC(=O)CN1CCCN(S(C)(=O)=O)CC1	55964041	XVWFOLGCYJYHEP-UHFFFAOYSA-N	264.347	-0.483	0	40	CBAB	
COC(=O)[C@@H]1CCCCN1S(=O)(=O)N1CCOCC1	58265225	ZTLFNLNXNXAGQG-JTQLQIEISA-N	292.357	-0.409	0	40	CBAB	
CCN(CCCS(N)(=O)=O)CC(=O)NC(C)(C)C	58393740	NUFCHKQKHSJYJJ-UHFFFAOYSA-N	279.406	-0.098	0	40	CBAB	
COc1ccc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)cn1	72378273	HVKDQWBTELWEON-CYBMUJFWSA-N	279.296	-0.193	0	40	CBAB	
Cc1nnc(CNC(=O)[C@@H]2CSCCC(=O)N2)o1	75171495	APZQYRKFJSSKDH-ZETCQYMHSA-N	270.314	-0.384	0	40	CBAB	
C[C@@H](CNC(=O)Nc1nccs1)S(N)(=O)=O	95453713	RIJXFJNMSJKLGO-YFKPBYRVSA-N	264.332	-0.058	0	40	CBAB	
COC(=O)CNC(=O)[C@@H](C)n1nnc2ccccc2c1=O	95480540	WJFOHZZUSDURCH-MRVPVSSYSA-N	290.279	-0.358	0	40	CBAB	
O=C(CO)N1C[C@@H]2CCN(C(=O)c3ccco3)[C@@H]2C1	96246062	YARBLNPYRQDFRC-VHSXEESVSA-N	264.281	-0.055	0	40	CBAB	
CCOC(=O)NN1C(=N)S[C@H]2CS(=O)(=O)C[C@H]21	217388552	TXZMCJLYAKMXOH-RITPCOANSA-N	279.343	-0.203	0	40	CBAB	
COC[C@@H]1CCS(=O)(=O)C12CN(S(C)(=O)=O)C2	247548333	VELNDESBDUXAKE-QMMMGPOBSA-N	283.371	-0.919	0	40	CBAB	
CCn1c(O)nc2c(N3CC[C@@](F)(C(N)=O)C3)ncnc21	2086850119	FFDCPGCPGNMQFD-LBPRGKRZSA-N	294.290	-0.045	0	40	CBAB	
C[C@H]1CN(c2nn(C)c(=O)n(C)c2=O)C[C@H](C)O1	7814541	RHIJQPGTCLTPMQ-YUMQZZPRSA-N	254.290	-0.907	0	40	CBAB	
COc1nc(NC[C@H](C)O)nc(NC[C@@H](C)O)n1	17109745	RJMMFBCWIKBUKP-KNVOCYPGSA-N	257.294	-0.534	0	40	CBAB	
O=C(CN1CCC[C@@H]1Cn1cccn1)N1CCNC1=O	19659244	AQSPEFYPRPKASX-LLVKDONJSA-N	277.328	-0.101	0	40	CBAB	
C[C@@H](Cn1cccn1)NC(=O)[C@@H]1CCS(=O)(=O)C1	42367754	HJKWFVHUYUSTBR-VHSXEESVSA-N	271.342	-0.178	0	40	CBAB	
C[C@@H]1CN(CC(=O)N[C@@H]2CCCCNC2=O)[C@H](C)CO1	46054372	RPBOPNCPAYHIIF-IJLUTSLNSA-N	283.372	-0.120	0	40	CBAB	
NC(=O)CN1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1	57605118	FSHPQLSXVWKIHQ-UHFFFAOYSA-N	291.355	-0.744	0	40	CBAB	
CN(C)C(=O)[C@@]1(C)CN(S(C)(=O)=O)CCO1	72379288	NMLMHJIQWSJPBB-SECBINFHSA-N	250.320	-0.875	0	40	CBAB	
NS(=O)(=O)c1cnc(N2CCC(O)CC2)s1	89764830	NKDZIDDUPOPKEC-UHFFFAOYSA-N	263.344	-0.248	0	40	CBAB	
COC(=O)[C@H](O)CNS(=O)(=O)c1ccc(C)c(F)c1	95452536	AGBFLQIQLGPFMO-SNVBAGLBSA-N	291.300	-0.054	0	40	CBAB	
CN1CCC[C@@H](CNC(=O)[C@@H]2COCCN2C)C1	95456879	PQEDLNHYZRORTI-RYUDHWBXSA-N	255.362	-0.225	0	40	CBAB	
COCCN1C[C@@H]2CN(C(=O)[C@@H]3CCOC3)C[C@@H]2C1=O	1565554317	XJDHUGUMVPRMFP-UTUOFQBUSA-N	282.340	-0.414	0	40	CBAB	
Cn1cc(CNC(=O)c2nc3ncccn3n2)cn1	2808728	KPFKYGNYDFBBOL-UHFFFAOYSA-N	257.257	-0.212	0	40	CBAB	
CC(=O)Nc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	4707090	MHOOELFTBBLWLZ-QNWHQSFQSA-N	282.296	-0.504	0	40	CBAB	
O=C(COC(=O)C1CCC1)N[C@@H]1CCS(=O)(=O)C1	21160613	UWXKOWBGRUJWJD-SECBINFHSA-N	275.326	-0.367	0	40	CBAB	
CCn1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)n1	28227425	HDKRCBWNHLWVCI-UHFFFAOYSA-N	286.357	-0.380	0	40	CBAB	
COCCS(=O)(=O)NCCNC(=O)c1ccccc1	40668885	YOMRUHHOGICJTI-UHFFFAOYSA-N	286.353	-0.018	0	40	CBAB	
C[C@H]1CN(C(=O)CN(C)S(C)(=O)=O)CCO1	46042502	NPCKTISHTRIPPN-QMMMGPOBSA-N	250.320	-0.875	0	40	CBAB	
CCO[C@@H](CC)C(=O)N1CCN(S(C)(=O)=O)CC1	57193852	SOFKYZWPOKQCMY-JTQLQIEISA-N	278.374	-0.095	0	40	CBAB	
CCO[C@@H](C)C(=O)N1CCC[C@H](NS(C)(=O)=O)C1	65440803	NGIOVMJZVGAKDS-UWVGGRQHSA-N	278.374	-0.048	0	40	CBAB	
CN(C)C(=O)N1CCN(CCC(=O)N2CCOCC2)CC1	71948458	XHRODDOYOXNHBW-UHFFFAOYSA-N	298.387	-0.466	0	40	CBAB	
CN(C)c1nc(N)nc(CN2CCSC[C@@H]2CCO)n1	75110459	CNBCQBCRELXQAX-VIFPVBQESA-N	298.416	-0.180	0	40	CBAB	
C[C@@H]1CN(C(=O)Cn2nc(O)ccc2=O)CCO1	89941134	XEVHNOJUHIHTKM-MRVPVSSYSA-N	253.258	-0.804	0	40	CBAB	
O=C([C@@H]1CCCNC1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1	96268502	SCNIYXPPUYQQHK-NRUUGDAUSA-N	267.329	-0.881	0	40	CBAB	
O=C(O)[C@@H]1[C@@H](C(=O)N2CCN(CCO)CC2)[C@H]2C=C[C@H]1C2	100623353	ROYMUXAWZLOZIB-CYDGBPFRSA-N	294.351	-0.354	0	40	CBAB	
C[C@@H](NC(=O)CC(=O)O)C(=O)Nc1ccccc1C(N)=O	225449896	GQSKRVQYDWZFKS-SSDOTTSWSA-N	293.279	-0.297	0	40	CBAB	biogenic,in-vitro
O=C(CN1CCC[C@H](CO)C1)NC[C@H]1CCCO1	251271799	LYNZYMVFWRNLQV-NWDGAFQWSA-N	256.346	-0.014	0	40	CBAB	
Cc1cccc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)n1	257212844	CFENNWVKQAXXHQ-NSHDSACASA-N	276.340	-0.121	0	40	CBAB	
COc1ccc(F)cc1C(=O)N[C@@H]1COC[C@@H](O)[C@H]1O	585284917	KHBFOHQDAGLCSW-FOGDFJRCSA-N	285.271	-0.315	0	40	CBAB	
Cc1ncnc(N2CC(N3CCNC(=O)C3)C2)c1C	1165115241	KWYHWGPTXJJVLY-UHFFFAOYSA-N	261.329	-0.286	0	40	CBAB	
CS(=O)(=O)N1CCO[C@H]2CN(C(=O)c3cc[nH]c3)C[C@H]21	1565545930	RUFLZUOCQUHFHP-MNOVXSKESA-N	299.352	-0.501	0	40	CBAB	
CN1CCN(C(=O)COc2ccccc2)C[C@@H]1C(N)=O	1848353585	KESSAHYVZSQUAS-GFCCVEGCSA-N	277.324	-0.307	0	40	CBAB	
COc1ccccc1CCN[C@@H]1CS(=O)(=O)C[C@H]1O	13728322	QDGHRFZMUJOVCH-VXGBXAGGSA-N	285.365	-0.015	0	40	CBAB	
COc1ccccc1CCN[C@H]1CS(=O)(=O)C[C@H]1O	13728325	QDGHRFZMUJOVCH-NWDGAFQWSA-N	285.365	-0.015	0	40	CBAB	
CNc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1C	14962275	SUURDKULGPGHGO-IWSPIJDZSA-N	255.274	-0.766	0	40	CBAB	
CCCN(C#N)C1N[C@H](NCC)N[C@@H](NCC)N1	19329115	MQOBCUQEGLVDBB-NXEZZACHSA-N	255.370	-0.968	0	40	CBAB	
CCN(CC)C(=O)Cn1nc(-n2cncn2)ccc1=O	40539767	BAZLJDCUVZDQLG-UHFFFAOYSA-N	276.300	-0.308	0	40	CBAB	
O=C(NCCN1CCOCC1)c1ccc[nH]c1=O	41953808	BZXHNKSSHVVGRU-UHFFFAOYSA-N	251.286	-0.563	0	40	CBAB	
Cc1c(C(=O)N2CCNC(=O)C2)nnn1-c1nccs1	49032416	SFGIXMSIUAOXGQ-UHFFFAOYSA-N	292.324	-0.396	0	40	CBAB	
COC[C@H](O)CN1CCN([C@H](C)C(=O)N2CCCC2)CC1	88616176	SGAZMVLDKUURLH-ZIAGYGMSSA-N	299.415	-0.378	0	40	CBAB	
O=C(CCCNS(=O)(=O)c1ccccc1)NCCO	95116906	MHMRTFRWPGLDII-UHFFFAOYSA-N	286.353	-0.146	0	40	CBAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2ccno2)C1	257221839	DQTFSSWNMJNISI-JTQLQIEISA-N	294.311	-0.659	0	40	CBAB	
CNC(=O)C[C@H]1CN(C(=O)/C=C/c2ccnn2C)C[C@@H]1O	585290399	VZZAXASQGIJNKA-BMPPAVAUSA-N	292.339	-0.611	0	40	CBAB	
CC(=O)N1CC[C@@H]2CN(S(C)(=O)=O)CCO[C@@H]2C1	2055729927	DNUJZFFFISVQHN-GHMZBOCLSA-N	276.358	-0.485	0	40	CBAB	
O=C(NCCCn1ccnc1)[C@@H]1C[C@@]2(CNCCO2)CO1	2056226168	MCSIRRWOAPJHKY-GXTWGEPZSA-N	294.355	-0.463	0	40	CBAB	
CCN=c1ccnc(N2CCN([C@H]3COC[C@H]3O)CC2)[nH]1	2087122770	WLIGZCLFTFDPJT-NWDGAFQWSA-N	293.371	-0.788	0	40	CBAB	
CC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]21	88344	MWHWTXULRQTAPZ-MQIGXGKASA-N	262.258	-0.852	0	40	CBAB	
CCOC(=O)[C@H](CC(=O)O)c1c(C)n(C)c(=O)n(C)c1=O	3844362	WZFOZLIHFYMZNK-MRVPVSSYSA-N	298.295	-0.486	0	40	CBAB	
OC[C@@H](O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@H]2[C@H]1O	4011936	KAUCUKASFLXURN-ORMBPQIASA-N	260.286	-0.499	0	40	CBAB	
O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2s1	4706011	IHLGCRTYBDAHIA-XKNYDFJKSA-N	299.304	-0.503	0	40	CBAB	in-vitro
CC(C)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	6906610	JVJSASQSZUPTBS-UHFFFAOYSA-N	283.284	-0.952	0	40	CBAB	
Cc1c(C(=O)OCc2nc(N)nc(N(C)C)n2)cnn1C	21615685	VLTQQELYQRBWNK-UHFFFAOYSA-N	291.315	-0.081	0	40	CBAB	
NC(=O)[C@H]1CN(C(=O)NCCCn2cccn2)CCO1	51683234	WSOWPBAEERQRHV-SNVBAGLBSA-N	281.316	-0.831	0	40	CBAB	
O=C1CN(NC(=O)c2cc(-c3ccco3)[nH]n2)C(=O)N1	58159502	QBANINRKXZTGGW-UHFFFAOYSA-N	275.224	-0.134	0	40	CBAB	
NC(=O)CNC(=O)Cn1cccc(C(F)(F)F)c1=O	69740870	XPEUWXUHKGDMIS-UHFFFAOYSA-N	277.202	-0.531	0	40	CBAB	
CN(C)CCn1cc(NC(=O)[C@H]2CN(C)CCO2)cn1	72301653	BGAWBCWTUCOSTD-GFCCVEGCSA-N	281.360	-0.286	0	40	CBAB	
O=C([C@H]1CN(c2cncnc2)CCO1)N1CCOCC1	72381143	OCCDVAWLJRAMDB-GFCCVEGCSA-N	278.312	-0.459	0	40	CBAB	
Cc1noc([C@H]2CN(CC(=O)N(C)C)CCO2)n1	72381814	MYDLWCUALJAOAL-SECBINFHSA-N	254.290	-0.160	0	40	CBAB	
CC[C@@H]1CN(C(=O)CN2CCC(=O)NC2=O)C[C@H]1N(C)C	84735537	RIHIFTUPJDJCFG-GHMZBOCLSA-N	296.371	-0.273	0	40	CBAB	
CC[C@@H]1CN(C(=O)CCNC(N)=O)C[C@@H]1N1CCOCC1	84735811	OSXZRYWVHABMHG-NEPJUHHUSA-N	298.387	-0.386	0	40	CBAB	
C[C@@H](O)[C@@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O	218766480	NUNKWNHLVNLUDZ-MWLCHTKSSA-N	296.327	-0.763	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(CN)CO	242648955	RMOFMFALAKCNGT-UPJWGTAASA-N	299.348	-0.137	0	40	CBAB	
CCOC(=O)/C=C(\C)n1cc2c(=O)n(C)c(=O)n(C)c2n1	355025	IASOSGMULSIHFT-SOFGYWHQSA-N	292.295	-0.142	0	40	CBAB	
CC(=O)N[C@@H]1[C@@H](Oc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O	6158777	ZUJDLWWYFIZERS-QNSTZXKLSA-N	297.307	-0.991	0	40	CBAB	
Cn1c(N)c(C(=S)NC(=O)C(C)(C)C)c(=O)n(C)c1=O	14162451	MPGHLKPQEQOCSV-UHFFFAOYSA-N	298.368	-0.496	0	40	CBAB	
O=C(NCCC(=O)N1CCOCC1)c1cnccn1	23098375	JWBBNKMOECYLQM-UHFFFAOYSA-N	264.285	-0.545	0	40	CBAB	
O=C(NCCCN1CCOCC1)C(=O)NC1CCCC1	23960881	SXDVFROLFXRVFJ-UHFFFAOYSA-N	283.372	-0.116	0	40	CBAB	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC2)c1	31711567	RSPOCTGKUREPFQ-UHFFFAOYSA-N	299.352	-0.669	0	40	CBAB	
CN1CCN(S(=O)(=O)c2ccc(NN)cc2)CC1	35062835	JZLVUERPEYFSDL-UHFFFAOYSA-N	270.358	-0.092	0	40	CBAB	
COCC(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1	47996899	DUMKSPIFAUVSRB-LBPRGKRZSA-N	283.372	-0.212	0	40	CBAB	
C[C@@]1(C(N)=O)CN(C(=O)c2cnn3cccnc23)CCO1	72379654	GOMLIROFAFJJRA-ZDUSSCGKSA-N	289.295	-0.554	0	40	CBAB	
O=S(=O)(C[C@@H](O)CO)C1Cc2ccccc2C1	79020325	SNASXDFHJJKHOK-NSHDSACASA-N	256.323	-0.078	0	40	CBAB	
CNC(=O)N1CCN(C(=O)N(C)C)C[C@@]2(CNC(=O)C2)C1	96262030	PVCVFYBTRJWJRN-ZDUSSCGKSA-N	297.359	-0.869	0	40	CBAB	
CCc1nc(S)c2c(=O)n(C)c(=O)n(C)c2n1	100488970	IBQJUZZOVDQMCS-UHFFFAOYSA-N	252.299	-0.122	0	40	CBAB	
O=CN(CCCn1ccnc1)[C@H]1CCS(=O)(=O)C1	217396922	YVIIQQLHYYLDDH-NSHDSACASA-N	271.342	-0.081	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(C(=O)Cc2cccnc2)CCO1	257293305	QOYJZDWKBPKRPP-CQSZACIVSA-N	277.324	-0.012	0	40	CBAB	
NC(=O)[C@@H]1CNCCN1C(=O)CCOc1cccc(F)c1	257340592	ZGUWUFRTWALPLU-LBPRGKRZSA-N	295.314	-0.120	0	40	CBAB	
N[C@@H](CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)O	585090176	CXHGZENYYVZNDO-VIFPVBQESA-N	292.247	-0.360	0	40	CBAB	
Cc1cc(N2C[C@H]3C(=O)NC(=O)[C@H]3C2)n2nccc2n1	1888901205	SNOIHZXTRMFHCT-DTORHVGOSA-N	271.280	-0.253	0	40	CBAB	
O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)[C@H]3CCOC3)C[C@H]12	2055704327	LEQPYFABIDDLTJ-INTQDDNPSA-N	293.323	-0.485	0	40	CBAB	
C[C@@H](CO)NC(=O)c1cc(F)ccc1-n1cnnn1	9481766	HHYXQNGAVZTNRG-ZETCQYMHSA-N	265.248	-0.088	0	40	CBAB	
O=C(NCCN1CCOCC1)C(=O)NCc1cccnc1	23972569	NVXVKUQAPDKPAP-UHFFFAOYSA-N	292.339	-0.854	0	40	CBAB	
CCC[C@@H](NC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)O	36836972	YTJQBRYVEQOQGA-BDAKNGLRSA-N	292.357	-0.220	0	40	CBAB	
CCN1CCC[C@@H]1CNC(=O)CN(C)S(C)(=O)=O	46041845	CEJMEYCYYOGHAX-SNVBAGLBSA-N	277.390	-0.522	0	40	CBAB	
CC(=O)NCCCNS(=O)(=O)c1ccc(C(N)=O)cc1	65429081	OHJJBCUBAMMHCP-UHFFFAOYSA-N	299.352	-0.410	0	40	CBAB	
CCc1cc(N2CCN(C[C@]3(O)CCNC3)CC2)ncn1	77438142	CHDVJVUDPLIZIE-HNNXBMFYSA-N	291.399	-0.115	0	40	CBAB	
O=C1CC[C@@H](NC(=O)c2cnn3ccccc23)C(=O)N1	82271357	UQMJMLWYPCOZDO-SECBINFHSA-N	272.264	-0.131	0	40	CBAB	
C[C@@H]1CN(C(=O)CS(=O)(=O)CC(=O)O)C[C@@H](C)O1	96509671	WRXXVVZQXNMCML-HTQZYQBOSA-N	279.314	-0.878	0	40	CBAB	
O=C(O)[C@@H]1CCN(S(=O)(=O)c2ccc[nH]c2=O)C1	96516510	BSRYWLCBFMFKJH-SSDOTTSWSA-N	272.282	-0.530	0	40	CBAB	
CCNC(=O)c1cnc(N2CCNCC2)nc1N	96517236	PBOHNMPUNXUEGO-UHFFFAOYSA-N	250.306	-0.782	0	40	CBAB	
CS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(c3ncccn3)C[C@@H]21	247520965	LKCADWXJZVQSJO-GMTAPVOTSA-N	298.368	-0.523	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(C)=O)CCN(c2ccncn2)C1	257244370	IKZQFDWOGJXZIG-LLVKDONJSA-N	277.328	-0.493	0	40	CBAB	
CN(C)C(=O)COC[C@@H]1CNCc2ccnn2C1	306125112	CHPVIDYRKIUUIT-SNVBAGLBSA-N	252.318	-0.293	0	40	CBAB	
CO[C@H](C)CS(=O)(=O)N1CCN(c2nc[nH]n2)CC1	907340075	PLTHCTSQCDWCNW-SECBINFHSA-N	289.361	-0.709	0	40	CBAB	
O=C(C1CN(c2nncs2)C1)N1CCOCC1	2298183931	MBDCDGGJWJEEHB-UHFFFAOYSA-N	254.315	-0.167	0	40	CBAB	
O=C(CN1C(=O)N[C@H]2NC(=O)N[C@@H]21)NC1CCCCC1	539980	ZXZXAGIWPBAOER-NXEZZACHSA-N	281.316	-0.575	0	40	CBAB	
Nc1nc(SCC(=O)CSc2n[nH]c(N)n2)n[nH]1	6015772	ZMKRROXMGLZMGT-UHFFFAOYSA-N	286.346	-0.459	0	40	CBAB	
COC(=O)C1=C(c2ccc(Cl)cc2)[C@@H](O)NC(NN)=N1	6379161	DEXQDWRREHEBJG-SNVBAGLBSA-N	296.714	-0.035	0	40	CBAB	
COC(=O)C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)OC	16901394	HIESNQRDMGFRDQ-OCAPTIKFSA-N	264.299	-0.227	0	40	CBAB	
Cn1c(=O)n(C)c2cc(S(=O)(=O)CC(=O)O)ccc21	21777592	LYBHCPGGXVJTDB-UHFFFAOYSA-N	284.293	-0.265	0	40	CBAB	
C[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)[C@H]1CCCO1	27907836	YBUHPKARQKZKIL-NXEZZACHSA-N	281.312	-0.769	0	40	CBAB	
CCOC(=O)[C@@H]1CCCCN1CC(=O)NC(N)=O	32753399	DDJGUJMYRFENPB-QMMMGPOBSA-N	257.290	-0.401	0	40	CBAB	
Cn1c(Cn2ncc3ccccc3c2=O)cc(=O)n(C)c1=O	40040155	RZWUTDRBBXAANK-UHFFFAOYSA-N	298.302	-0.158	0	40	CBAB	
COc1ncccc1NC(=O)CN(C)S(C)(=O)=O	48343520	GJDQELDDPWRFME-UHFFFAOYSA-N	273.314	-0.080	0	40	CBAB	
Cc1cn2c(n1)CC[C@@H](NC(=O)[C@H]1CCC(=O)N1)C2	72279168	MKZHQWCNYKXAMB-NXEZZACHSA-N	262.313	-0.099	0	40	CBAB	
CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1CC(N)=O	72367831	IKMKHAKITRGNBA-CYBMUJFWSA-N	290.367	-0.596	0	40	CBAB	
Cc1nccc(C2CN(S(=O)(=O)N3CCOCC3)C2)n1	72385329	OFUQRYYLCWKPKO-UHFFFAOYSA-N	298.368	-0.239	0	40	CBAB	
CC(=O)N1CCC[C@@H](C(=O)N2CCN(C[C@H](C)O)CC2)C1	78777011	OLQRUQFKGZQXJR-GXTWGEPZSA-N	297.399	-0.230	0	40	CBAB	
CNC(=O)[C@@H]1COC[C@H]2CN(S(=O)(=O)C3CC3)C[C@@H]12	96038605	HJJJNFNGMNKDQU-FBIMIBRVSA-N	288.369	-0.581	0	40	CBAB	
COC[C@@H]1CN(S(=O)(=O)N(C)C)Cc2cncn2C1	96206517	MIMXXHXCWMYSQW-JTQLQIEISA-N	288.373	-0.232	0	40	CBAB	
OC[C@@H]1O[C@@H](OC2CCCCC2)[C@@H](O)[C@H](O)[C@@H]1O	104182754	PUEQSGBQJWWOQJ-MTVMDMGHSA-N	262.302	-0.864	0	40	CBAB	
CC1(S(=O)(=O)NC(=O)[C@@]2(N)C[C@H]2C(F)F)CC1	114596393	UHBJPNXGJDBGEK-SSDLBLMSSA-N	268.285	-0.033	0	40	CBAB	
CCCS(=O)(=O)N1CCC(N2C(=O)CNC2=O)CC1	253399693	JURFFPZYRSXGJZ-UHFFFAOYSA-N	289.357	-0.258	0	40	CBAB	
Cn1cc(C(=O)NC[C@H]2OC[C@@H]3CNCC[C@@H]32)cn1	306123490	AOVGAJYSPNVLHV-SDDRHHMPSA-N	264.329	-0.226	0	40	CBAB	
CCOC(=O)[C@H](N)CCN1CC[C@@H]1C(=O)OCC	504652890	JWXDZGJCKKEQPZ-NXEZZACHSA-N	258.318	-0.096	0	40	CBAB	in-vitro
CN(C1CN(c2ccc3nncn3n2)C1)S(C)(=O)=O	585592772	RIVODOCOVIQQDF-UHFFFAOYSA-N	282.329	-0.796	0	40	CBAB	
COCCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O	2952118	VDWCRYUJKGPEKX-UHFFFAOYSA-N	291.307	-0.158	0	40	CBAB	
O=C1COc2ccc(S(=O)(=O)NCCCO)cc2N1	19346334	VLOLPBCQOHMYQP-UHFFFAOYSA-N	286.309	-0.322	0	40	CBAB	
CN(C)S(=O)(=O)c1ccc(CNS(C)(=O)=O)cc1	20768597	ZQGHNVAOXQPYTG-UHFFFAOYSA-N	292.382	-0.014	0	40	CBAB	
COC(=O)[C@@H](C)N(C(C)=O)[C@@H]1CCS(=O)(=O)C1	32641404	ONZSPPFMKIRUGI-VXNVDRBHSA-N	263.315	-0.417	0	40	CBAB	
Cc1cc(C(N)=O)ccc1N1C[C@H](C(N)=O)CC1=O	45953221	KJJCWDURCKVYLO-SECBINFHSA-N	261.281	-0.068	0	40	CBAB	
C[C@@H](Cn1cccn1)NCc1cc(=O)n(C)c(=O)n1C	49075959	YUVRDAXUDSDAGI-JTQLQIEISA-N	277.328	-0.541	0	40	CBAB	
NC(=O)CN1CCCN(C(=O)c2ccco2)CC1	49348856	YWKNVPOAIITSNJ-UHFFFAOYSA-N	251.286	-0.087	0	40	CBAB	
O=C(NCC[C@@H](O)C1CC1)C(=O)NC[C@@H]1CCCO1	77108524	XDCMCQBHMHQHLX-WDEREUQCSA-N	270.329	-0.441	0	40	CBAB	
O=C(N[C@H]1CCc2nccn2C1)[C@@H]1CCS(=O)(=O)C1	97197490	RAOAYTUNMHNJFH-ZJUUUORDSA-N	283.353	-0.251	0	40	CBAB	
CN1CCN(Cc2nccn2C)C[C@H](C(N)=O)C1	257235426	GXUPCKMNVCTNOZ-SNVBAGLBSA-N	251.334	-0.731	0	40	CBAB	
CN(C)C[C@]1(O)CCN(C(=O)c2cnc(O)nc2O)C1	257337508	YTAZRBWCVMBAPF-GFCCVEGCSA-N	282.300	-0.974	0	40	CBAB	
COc1ccccc1NC(=O)C(=O)NC[C@]1(O)CCOC1	339149886	SHQQYPQQUNFQLQ-CQSZACIVSA-N	294.307	-0.099	0	40	CBAB	
CCc1noc(C)c1C(=O)N[C@H]1CN(C)C[C@H]1C(=O)NC	585182320	DJYOUUJJKUFHNU-KOLCDFICSA-N	294.355	-0.049	0	40	CBAB	
C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	3869309	XGYIMTFOTBMPFP-XJCFNFQFSA-N	251.246	-0.952	0	40	CBAB	biogenic,in-vitro
Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	3888781	OOBJVZQUYGGPMR-SECBINFHSA-N	290.366	-0.266	0	40	CBAB	
Cc1cc(=O)[nH]c(N2CCN(S(C)(=O)=O)CC2)n1	4906025	GRRAPSOADGKNLS-UHFFFAOYSA-N	272.330	-0.840	0	40	CBAB	
COc1ccc(N[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1	4959827	ICFNOMMVIVXKRQ-FOZMMYHZSA-N	269.297	-0.065	0	40	CBAB	
Nc1nc(N)nc([C@H]2CC[C@H]2c2nc(N)nc(N)n2)n1	17174242	WJMJAVJXAOBTAX-ZXZARUISSA-N	274.292	-0.953	0	40	CBAB	
C[C@H](CN1CCOCC1)NC(=O)c1ccc(=O)[nH]c1	40436883	SKAPPTLPPNBVLN-SNVBAGLBSA-N	265.313	-0.175	0	40	CBAB	
COCCN(C(=O)N[C@@H]1CCS(=O)(=O)C1)C1CC1	42868606	IVJQXSOJYIMBMC-SECBINFHSA-N	276.358	-0.006	0	40	CBAB	
CCn1cc(NC(=O)NC2CCN(CC(N)=O)CC2)cn1	43645148	JENCHQRBEGJWMU-UHFFFAOYSA-N	294.359	-0.026	0	40	CBAB	
CNC(=O)c1ccc(S(=O)(=O)N2CC[C@@H](N)C2)cc1	50242240	NPHJYAKTICYEPS-SNVBAGLBSA-N	283.353	-0.232	0	40	CBAB	
CC(C)(C)C(=O)N1CCN(CC(=O)NC(N)=O)CC1	65605073	HHAIUHFWYXEGHS-UHFFFAOYSA-N	270.333	-0.628	0	40	CBAB	
CN1CCO[C@@H](c2cncc(CCC(N)=O)n2)C1	72379104	PWWOIFMQZNCYPM-LLVKDONJSA-N	250.302	-0.102	0	40	CBAB	
CCCNC(=O)CN1CCN([C@@H](CC)CO)CC1	96441652	QTHYMLCVCVSLPX-LBPRGKRZSA-N	257.378	-0.099	0	40	CBAB	
CCN(CC)C[C@@H]1OC[C@H](NCc2nccn2C)[C@H]1O	514288615	JCYRIFKNEZXBQQ-SGMGOOAPSA-N	282.388	-0.020	0	40	CBAB	biogenic,in-vitro
CN1C[C@H]2CN(C(=O)c3ccn(C)n3)CC[C@@H]2OCC1=O	2037984652	IMPSUDVOEGJPHB-JQWIXIFHSA-N	292.339	-0.261	0	40	CBAB	
CCOC(=O)N1CCN(C(=O)COCC(=O)O)CC1	4784794	DMBKHJBLIXCDGB-UHFFFAOYSA-N	274.273	-0.612	0	40	CBAB	
CCCCN1C(=O)[C@H]2NN=C(C(=O)OCC)[C@H]2C1=O	5091285	YXZHJOOXNVZNML-YUMQZZPRSA-N	267.285	-0.338	0	40	CBAB	
CCOC(=O)[C@@H]1ON2CCOC[C@H]2[C@]1(O)C(F)(F)F	5796684	XUWAFGLVHKJGKP-ACLDMZEESA-N	285.218	-0.143	0	40	CBAB	
O=C(O)[C@H](CO)NS(=O)(=O)c1ccc2c(c1)CCC2	20304902	OUAICOUGVTUWTL-NSHDSACASA-N	285.321	-0.101	0	40	CBAB	
CC(=O)OC[C@H](CO)CCn1cnc2cnc(N)nc21	22056049	OUMGIMAEASXOJH-VIFPVBQESA-N	279.300	-0.030	0	40	CBAB	in-vitro
O=C1NCCN1CCNC[C@]1(O)CCCN2CCCC[C@@H]21	63848898	DQCYJWNWGZOLOX-UKRRQHHQSA-N	296.415	-0.019	0	40	CBAB	
COC[C@H](C)N(C)C(=O)Cn1ccc(=O)n(C)c1=O	65458441	QRFMYVBONBUUIA-VIFPVBQESA-N	269.301	-0.960	0	40	CBAB	
NC(=O)CN1CCC2(CC1)NC(c1ccccn1)=NO2	67317423	LTSZXGSIIKYKND-UHFFFAOYSA-N	275.312	-0.360	0	40	CBAB	
CCn1cnnc1CNC(=O)[C@H]1CCC(=O)NC1	69417748	GKZOCCVJHWZXSP-QMMMGPOBSA-N	251.290	-0.560	0	40	CBAB	
CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2S(C)(=O)=O)O1	96186941	WPYTWDPPIRRRHF-BBBLOLIVSA-N	276.358	-0.344	0	40	CBAB	
CCOC(=O)c1cn([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)nc1N	101311748	AOFQYLDGNUHVMJ-LPBBDHJYSA-N	281.268	-0.103	0	40	CBAB	
NC(=O)[C@]12C(=O)NC(=O)[C@]1(C(=O)O)[C@@H]2C1CCCCC1	104073326	BDGMUICHVBHGCB-BLBGDKDGSA-N	280.280	-0.604	0	40	CBAB	
NS(=O)(=O)CCN1CCN(C(=O)c2ccncc2)CC1	330647977	HJXRIIBLWQISCO-UHFFFAOYSA-N	298.368	-0.872	0	40	CBAB	
c1nnc2nc(N3CCOCC3)nc(N3CCOCC3)n12	3098635	KPPWPPHGTQTCEV-UHFFFAOYSA-N	291.315	-0.808	0	40	CBAB	
Cc1noc(N)c1C(=O)OCC(=O)NCC(=O)NC(C)C	9949563	FTJRPDWCHKZGOH-UHFFFAOYSA-N	298.299	-0.637	0	40	CBAB	
Cn1ncc2c(=O)[nH]c(CSCC(=O)O)nc21	14135125	GVXBRUJGIIYNQS-UHFFFAOYSA-N	254.271	-0.026	0	40	CBAB	
CC1(C)NC(=O)N(C[C@@H](O)CN2CCOCC2)C1=O	19882291	NTMQHOLHUHTIQJ-VIFPVBQESA-N	271.317	-0.990	0	40	CBAB	
CCCOC(=O)CNS(=O)(=O)c1cnn(C)c1	32928483	WOSDIRUHYZKTHK-UHFFFAOYSA-N	261.303	-0.348	0	40	CBAB	
CN(C)C(=O)N1CCN(C(=O)[C@@H]2CCCNC2)CC1	37819370	OUOGODSBBXXITH-LLVKDONJSA-N	268.361	-0.188	0	40	CBAB	
Cc1cc(C(=O)NC[C@@H](C)O)n2ncc(C(N)=O)c2n1	40555948	BEGAPGUIKQPEMJ-SSDOTTSWSA-N	277.284	-0.753	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CCC[C@H]2C(N)=O)cn1	46034200	HTYRFZCYJHSFMY-QMMMGPOBSA-N	258.303	-0.942	0	40	CBAB	
CCO[C@H](C)C(=O)N1CCC[C@H](NS(C)(=O)=O)C1	60506784	NGIOVMJZVGAKDS-ZJUUUORDSA-N	278.374	-0.048	0	40	CBAB	
O=C1CC[C@@H](NC(=O)CCc2cccnc2)C(=O)N1	82270763	VMLFVLUAZOKUKG-SNVBAGLBSA-N	261.281	-0.064	0	40	CBAB	
CC[C@@H](C)[C@H](N)C(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)O	100497993	MILPHAOZYPOIGQ-IMSYWVGJSA-N	268.317	-0.199	0	40	CBAB	
O=C(O)CCC(=O)NC[C@@]1(O)CCN(c2cnccn2)C1	257336854	YQHOEFWHADRKRS-ZDUSSCGKSA-N	294.311	-0.601	0	40	CBAB	
CCn1cc(NS(=O)(=O)C[C@H](C)OC)c(C(N)=O)n1	294333807	XXVFZDKSRWPQQX-ZETCQYMHSA-N	290.345	-0.222	0	40	CBAB	
Cc1ccc(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	6256053	MCBMRIOXIOEJPX-YVECIDJPSA-N	253.298	-0.112	0	40	CBAB	
NC(=O)CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1	12374544	HFLVKVJEZAXASL-UHFFFAOYSA-N	297.336	-0.423	0	40	CBAB	
COc1ccc([C@@H](O)[C@@H](C)N)cc1S(N)(=O)=O	22060792	YTIZMCMQKMNHLF-LDWIPMOCSA-N	260.315	-0.277	0	40	CBAB	in-vitro
CNC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1	38832112	SYZCVGYNGDJODG-JTQLQIEISA-N	270.310	-0.040	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CCC[C@@](C)(C(N)=O)C2)c1	72368821	YJRUGIMLLPTWJS-LLVKDONJSA-N	286.357	-0.304	0	40	CBAB	
CS(=O)(=O)[C@H]1CCN(C(=O)c2cnccn2)C1	96098025	TZZDCKDHYJJBSP-QMMMGPOBSA-N	255.299	-0.264	0	40	CBAB	
CN(C)S(=O)(=O)N1CC[C@@](O)(CN2CCCC2)C1	205683770	UPTSMMRSHRVRJW-LLVKDONJSA-N	277.390	-0.675	0	40	CBAB	
CC(C)(C)OC(=O)CC[C@@H]1NC2(CNC1=O)COC2	306145956	XCHBLUXORCWLHP-VIFPVBQESA-N	270.329	-0.035	0	40	CBAB	
COc1cc(OC)nc(N2CCC[C@H]2C(N)=O)n1	1889070764	JKBKTTHNKVVCET-ZETCQYMHSA-N	252.274	-0.052	0	40	CBAB	
CC(C)(C)OC(=O)N[C@H](CS(=O)(=O)O)C(=O)O	1642986	OBDTYOCDTWYTGV-RXMQYKEDSA-N	269.275	-0.148	0	40	CBAB	
CN(C)CCSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	1718891	DTBBBZSPLPMKTJ-UHFFFAOYSA-N	283.357	-0.386	0	40	CBAB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(N)=O)C1=O	3430146	RCRLMEMGOWOMFH-ZDUSSCGKSA-N	291.263	-0.332	0	40	CBAB	
[O-][n+]1cc(C[n+]2ccccc2)[n+]([O-])cc1C[n+]1ccccc1	4901067	UVKAWZOPMHGURP-UHFFFAOYSA-N	296.330	-0.375	0	40	CBAB	
CSCCn1cnc2c1c(=O)n(C)c(=O)n2C	7064766	JRAVCFJEITZUQS-UHFFFAOYSA-N	254.315	-0.203	0	40	CBAB	
NC(=O)COc1ccc(N2C[C@H](C(=O)O)CC2=O)cc1	8732552	GHWAJSJDLRAVMH-MRVPVSSYSA-N	278.264	-0.012	0	40	CBAB	
Cn1ncc2c(=O)n(CC(=O)Nc3ccn[nH]3)cnc21	49449889	CKXSJKPPPOTGFU-UHFFFAOYSA-N	273.256	-0.508	0	40	CBAB	
CS(=O)(=O)NCCC(=O)N[C@@H]1CCc2nccn2C1	72278621	LEIAJHQGDDLQHP-SECBINFHSA-N	286.357	-0.747	0	40	CBAB	
Cc1cc(C)n2nc(C(=O)NC[C@@](C)(O)C(=O)O)nc2n1	90274932	OBZVPGGHRXXPPX-GFCCVEGCSA-N	293.283	-0.693	0	40	CBAB	
CC(C)(CNC(=O)[C@H]1CCCNC1)S(C)(=O)=O	93525950	FNMOKVAUWNCYFS-VIFPVBQESA-N	262.375	-0.075	0	40	CBAB	
CN(CC1=CCCOC1)C[C@H](O)CN1CCOCC1	93583931	RCNMXJDOYPZOER-AWEZNQCLSA-N	270.373	-0.042	0	40	CBAB	
CC[C@@H](CO)Nc1ncc(S(N)(=O)=O)s1	95961557	ASSNJTJKQSVSFJ-YFKPBYRVSA-N	251.333	-0.027	0	40	CBAB	
CCn1ccc(C(=O)N2CCO[C@H](C(=O)O)C2)n1	205673994	MNGHRSGTQLVIFJ-VIFPVBQESA-N	253.258	-0.171	0	40	CBAB	
O=C1CO[C@@H]2CCN(CC(=O)N3CCCC3)C[C@@H]2N1	257207778	BJFAEABGISKHOR-WDEREUQCSA-N	267.329	-0.802	0	40	CBAB	
C[C@@]1(C(=O)N2CCOCC2)CN(Cc2c[nH]cn2)CCO1	257312278	UNEMHLHSVCCVJS-AWEZNQCLSA-N	294.355	-0.141	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)Cc2c(C)n[nH]c2C)[C@@H]1O	585284404	ICNVPTNWDLMQKF-QKCSRTOESA-N	297.355	-0.292	0	40	CBAB	
C[C@@H](Sc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)C(=O)O	407171	VPVDJDHIFPLZGA-SCSAIBSYSA-N	284.297	-0.475	0	40	CBAB	
Cn1c(=O)c2[nH]c(CCCCC(=O)O)nc2n(C)c1=O	1596679	INKHLBGUHJMJGC-UHFFFAOYSA-N	280.284	-0.242	0	40	CBAB	in-vitro
CCNc1nc(NC(C)C)nc(N[C@@H](N)NOC)n1	4648193	CXGUWRWGRWRCKK-SSDOTTSWSA-N	270.341	-0.071	0	40	CBAB	
OC[C@@H]1O[C@@H](n2cnc3nc[nH]c(=S)c32)[C@@H](O)[C@@H]1O	4878404	UWAJJCGNKCAEOQ-PERBPWGJSA-N	284.297	-0.900	0	40	CBAB	
O=c1[nH]cnc2c1cnn2[C@H]1CCS(=O)(=O)C1	26421299	CLIXWPZMUHETIQ-LURJTMIESA-N	254.271	-0.521	0	40	CBAB	
NCCCCCCN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21	40167840	JMHBJMNETSHSIF-ZJUUUORDSA-N	291.442	-0.139	0	40	CBAB	
NC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1	45953614	BSYIAUAOLXDKIE-ZETCQYMHSA-N	283.309	-0.828	0	40	CBAB	
COCCCNC(=O)CN1CCC(N2CCNC2=O)CC1	52215967	RQLXDBQMVBWGNT-UHFFFAOYSA-N	298.387	-0.371	0	40	CBAB	
C[C@H]1CN(Cc2nc3c(cnn3C)c(=O)[nH]2)CCO1	54417965	ZIAGXSIXCAKCGL-QMMMGPOBSA-N	263.301	-0.123	0	40	CBAB	
COCCCNC(=O)CN1CCO[C@H](CN(C)C)C1	69814349	IONTUEAPXLMCNU-GFCCVEGCSA-N	273.377	-0.599	0	40	CBAB	
C[C@@H]1CN(C(=O)CCn2ccnn2)C[C@H]1N1CCOCC1	76052367	PITLRXIJCUSWBQ-CHWSQXEVSA-N	293.371	-0.153	0	40	CBAB	
CC1(C)OC(=O)c2c(cc(NCC(N)=O)oc2=O)O1	95951413	OSLCGFNISIFDCU-UHFFFAOYSA-N	268.225	-0.178	0	40	CBAB	biogenic
COC[C@]1(C)NC(=O)N(CCCN2CCOCC2)C1=O	97117382	KGOGMLIDPLGULF-ZDUSSCGKSA-N	285.344	-0.334	0	40	CBAB	
NC(=O)C1CCN(C(=O)C(=O)N2CCCCC2)CC1	170367150	PRZITRQGJYIXQH-UHFFFAOYSA-N	267.329	-0.277	0	40	CBAB	
COCC(=O)N1CCN2[C@H](CN(C(C)=O)CC2(C)C)C1	253405428	SINKPPYBLYUOAM-LBPRGKRZSA-N	283.372	-0.214	0	40	CBAB	biogenic,in-vitro
COc1ccnc(N2CCN([C@@H]3COC[C@@H]3O)CC2)n1	340288244	MHLBKELSCOVOIU-MNOVXSKESA-N	280.328	-0.633	0	40	CBAB	
O=C(C[C@H](NCCO)C(=O)O)Nc1cccnc1	5258806	XLHHFAOWHLCZED-VIFPVBQESA-N	253.258	-0.555	0	40	CBAB	
C[C@@H]1CN(C(=O)CSc2nnnn2C)C[C@@H](C)O1	11620900	SRQZWXVGFZMOHC-HTQZYQBOSA-N	271.346	-0.062	0	40	CBAB	
O=C(NC[C@H](O)COc1ccccc1)c1ccc(=O)[nH]n1	40514215	YXRXDXSUCGGGLW-JTQLQIEISA-N	289.291	-0.060	0	40	CBAB	
CC(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	41577507	JXWHOEBNDQCNBN-UHFFFAOYSA-N	297.336	-0.235	0	40	CBAB	
O=C(Cn1cnnn1)NC1CCN(C2CC2)CC1	42743083	VWQWLJZEBOXHHA-UHFFFAOYSA-N	250.306	-0.584	0	40	CBAB	
CNC(=S)NCCN1CCN(c2ncccn2)CC1	44241689	JDJXPHMJGCZAIE-UHFFFAOYSA-N	280.401	-0.308	0	40	CBAB	
CN1N=C(C(=O)NC[C@@H]2CCS(=O)(=O)C2)CCC1=O	44908475	GYNKDAUYMLEWCG-QMMMGPOBSA-N	287.341	-0.855	0	40	CBAB	
CCN(CC)C(=O)CN(C)[C@@H]1CCS(=O)(=O)C1	69919754	MOPXHQIKZGYPSF-SNVBAGLBSA-N	262.375	-0.026	0	40	CBAB	
COC[C@@H](O)CN1CCN(CCN2CCCC2)CC1	72405554	KYCIDTSKFYLKPK-AWEZNQCLSA-N	271.405	-0.293	0	40	CBAB	
CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O	77264921	QEHIFBFSPXBNKV-FOGDFJRCSA-N	297.359	-0.665	0	40	CBAB	biogenic,in-vitro
CO[C@@]12[C@@H](O)[C@H]3C(=O)CC[C@H]3[C@H]1C(=O)O[C@@H](C)[C@H]2O	1772591830	REGAIZFNMBKZNR-JYBQPYDGSA-N	270.281	-0.736	0	40	CBAB	
CC1=C2C=CC(=O)N2[C@H]2[C@@H](N1)C(=O)N(C)C(=O)N2C	1556557	JYQWGYQFZXHJFV-ZJUUUORDSA-N	262.269	-0.562	0	40	CBAB	
C[C@@H]1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](O)[C@@H](O)[C@H]1O	3999201	WOQRPBXJCRJRBC-NPIRLYGUSA-N	283.280	-0.376	0	40	CBAB	
NC(=O)C[C@H](NC(=O)c1ccccc1F)C(=O)O	22144285	KPEGVJBOQKWKMJ-QMMMGPOBSA-N	254.217	-0.116	0	40	CBAB	
O=c1cccnn1CCNS(=O)(=O)c1cccnc1	38488157	JAGQTWWEEXBIIO-UHFFFAOYSA-N	280.309	-0.383	0	40	CBAB	
O=C(NCCOCCO)C(=O)Nc1cccc(O)c1	40267322	FWJKVXLIRPOSPY-UHFFFAOYSA-N	268.269	-0.544	0	40	CBAB	
CCCNC(=O)[C@@H](C)N1CCN(S(=O)(=O)CC)CC1	52113602	PGPBGXUWRAAZPK-LLVKDONJSA-N	291.417	-0.132	0	40	CBAB	
COCC[C@@H](NC(=O)[C@H]1CC(=O)N(C(C)C)C1)C(=O)O	52785009	QGGUJNPPVJNDAE-VHSXEESVSA-N	286.328	-0.151	0	40	CBAB	
CC(=O)N1CCN(Cc2c(C)[nH]c(=O)[nH]c2=O)CC1	61957879	KLEOZEZVMSBUEX-UHFFFAOYSA-N	266.301	-0.964	0	40	CBAB	
C[C@@H](Cn1cccn1)NC(=O)NCCN1CCOCC1	65447716	FBDSKINKRHBLSB-LBPRGKRZSA-N	281.360	-0.097	0	40	CBAB	
CCC(=O)N1CCN(C(=O)Cn2cccn2)CC1	84718664	GPRUKXOETYXASV-UHFFFAOYSA-N	250.302	-0.036	0	40	CBAB	
CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](N2CCNCC2)C1	96944792	DTKJHUKORHLRIJ-GHMZBOCLSA-N	271.361	-0.128	0	40	CBAB	
O=C(N[C@H]1CCc2n[nH]c(=O)cc2C1)c1ccc(=O)[nH]c1	225786646	SQBKTCSNSWLJGI-JTQLQIEISA-N	286.291	-0.255	0	40	CBAB	
CC(=O)N1C[C@H](NC(=O)C2CCC2)[C@H](C(N)=O)C1	257308305	TWGJLWZSNCPGMP-ZJUUUORDSA-N	253.302	-0.765	0	40	CBAB	
O=C(C1CCOCC1)N1CC(CN2C(=O)COC2=O)C1	575616276	KRSGMYOYLDGSKN-UHFFFAOYSA-N	282.296	-0.150	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)Cn2nc(C)cc2C)[C@@H]1O	585286572	LZAKPZIHPDMYIK-BZPMIXESSA-N	297.355	-0.267	0	40	CBAB	
N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)O	1579641	HWMGTNOVUDIKRE-NXEZZACHSA-N	280.280	-0.400	0	40	CBAB	endogenous,in-man
COc1ccc(CCC(=O)NC(C(N)=O)C(N)=O)cc1	12739851	HHSBRQLRIDQLNO-UHFFFAOYSA-N	279.296	-0.917	0	40	CBAB	
O=C1CN(CC(=O)NC(=O)Nc2ccccc2)CCN1	14197972	KJKBJAHRBODYFY-UHFFFAOYSA-N	276.296	-0.234	0	40	CBAB	
Cc1c(I)c(=O)n(C)c(=O)n1C	16123570	OGGRCIQVWZBFPS-UHFFFAOYSA-N	280.065	-0.003	0	40	CBAB	
NC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1	16428032	LYLPTGBYMDITGN-UHFFFAOYSA-N	255.255	-0.058	0	40	CBAB	
C[C@H](O)CN(C[C@@H](C)O)N(C[C@@H](C)O)C[C@@H](C)O	19169424	DVFGCEWIQXYMCX-KKOKHZNYSA-N	264.366	-0.971	0	40	CBAB	
NS(=O)(=O)c1cccc(N2C[C@H](C(=O)O)CC2=O)c1	19399944	OQZBIRJTOGZMCR-SSDOTTSWSA-N	284.293	-0.229	0	40	CBAB	
COC(=O)CNC(=O)Cn1ncc2ccccc2c1=O	30807936	UKJYEFOEMBKKSU-UHFFFAOYSA-N	275.264	-0.314	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)NCc2cccnc2)c1=O	32646758	WMGWDTZCJOPVRS-UHFFFAOYSA-N	274.280	-0.742	0	40	CBAB	
CCOCCCNC(=O)CNC(=O)c1ccc(=O)[nH]c1	44227579	LLHABWPTBFCBCS-UHFFFAOYSA-N	281.312	-0.353	0	40	CBAB	
CN(C)c1ncnc2c1CN(c1ccc3nnnn3n1)CC2	65478860	IWSQFUOFEJTTOM-UHFFFAOYSA-N	297.326	-0.062	0	40	CBAB	
O=C(OCC(=O)N1CCCC1)c1ccc2n[nH]c(=O)n2c1	95447846	ATHNMSMDXPVMLU-UHFFFAOYSA-N	290.279	-0.198	0	40	CBAB	
CN(C)S(=O)(=O)CCCN1CCC[C@@H](CO)C1	96417877	SYXAGRJDGYYJIC-LLVKDONJSA-N	264.391	-0.028	0	40	CBAB	
Cc1nc(CNC(=O)[C@@]2(C)CN(C)CCO2)no1	205680457	OGNZEALOFFRFQD-LLVKDONJSA-N	254.290	-0.285	0	40	CBAB	
CCOC(=O)NN1C(=N)S[C@@H]2CS(=O)(=O)C[C@H]21	252516532	TXZMCJLYAKMXOH-PHDIDXHHSA-N	279.343	-0.203	0	40	CBAB	
Nc1nc(N)c2ncn([C@@H]3CCC[C@@H](N)[C@H]3O)c2n1	257275408	NPHIBFFHSZVKHQ-ATRFCDNQSA-N	263.305	-0.596	0	40	CBAB	
CN(C[C@@H]1CCCN1C)C(=O)[C@@H]1CSCC(=O)N1	823133539	OEIMCYMWRCVWFC-UWVGGRQHSA-N	271.386	-0.229	0	40	CBAB	
CCOC(=O)C[C@@]1(O)CSc2nc(N)cc(=O)n21	1576592	QEPDUWGNXBCFLK-SNVBAGLBSA-N	271.298	-0.471	0	40	CBAB	
C[C@@H](O)[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)O	1677745	HFDKLMISLDBFIP-SCZZXKLOSA-N	273.310	-0.060	0	40	CBAB	
O=C(O)/C=c1\s/c(=C\C(=O)N2CCCCC2)[nH]c1=O	3768454	SYJCRMKBLRDLOD-VRHVFUOLSA-N	282.321	-0.906	0	40	CBAB	
O=c1[nH]cc(S(=O)(=O)Nc2nccs2)c(=O)[nH]1	5329138	PPDCVSHRJYNECO-UHFFFAOYSA-N	274.283	-0.680	0	40	CBAB	
CCCNC(=O)Cn1cnc2c(nnn2C)c1=O	13531186	LCZRFPIDTSAZCA-UHFFFAOYSA-N	250.262	-0.949	0	40	CBAB	
CCn1cc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cn1	27938418	GGNXPBLYYKTXOU-UHFFFAOYSA-N	277.284	-0.447	0	40	CBAB	
CCOC(=O)CCNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1	41684620	REMKMGBAQRYSOU-AOOOYVTPSA-N	294.373	-0.117	0	40	CBAB	
CCCCN1C(=O)C(=O)N(CC(=O)N[C@@H](C)COC)C1=O	44865572	MUPFNNOXROMEKN-VIFPVBQESA-N	299.327	-0.272	0	40	CBAB	
CCn1cnnc1CNC(=O)c1ccn(C)c(=O)c1	60579317	RABOZKMHHPWZJD-UHFFFAOYSA-N	261.285	-0.073	0	40	CBAB	
C[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)[C@H]1CCCO1	65608409	LVTVLPDIQDHZJS-DTWKUNHWSA-N	267.285	-0.780	0	40	CBAB	
Cn1c(=O)[nH]c(=O)c2[nH]c(CCCC(=O)O)nc21	82517505	UPWLOXLWQGCGNM-UHFFFAOYSA-N	252.230	-0.643	0	40	CBAB	
Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@@H]2CNC[C@@H]2C1	90322124	UEXSSVVUIZPZHU-AOOOYVTPSA-N	270.358	-0.134	0	40	CBAB	
COCCNCC(=O)N1C[C@H](C(N)=O)CC[C@@H]1C	92496002	UGDVXTUNAQYGTO-VHSXEESVSA-N	257.334	-0.665	0	40	CBAB	
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(C(=O)CO)C1	257239561	HPWKKEJOMIHWBQ-SSDOTTSWSA-N	273.314	-0.879	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)CN2CCCCC2)C[C@H]1O	257277776	NZHYWZGOXVABQC-VXGBXAGGSA-N	269.345	-0.820	0	40	CBAB	
NC(=O)C(NC(=O)c1ccc2c(c1)CCC2)C(N)=O	12750727	GBZRYWMHFFEIOI-UHFFFAOYSA-N	261.281	-0.756	0	40	CBAB	
CC(=O)OC[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	14766606	RSZROFFHBBZJAD-TXEJJXNPSA-N	290.268	-0.024	0	40	CBAB	
O=C(O)CCN1CCN(C(=O)[C@@H]2CCCO2)CC1	35122378	CGJFVIFIDBVNOD-JTQLQIEISA-N	256.302	-0.216	0	40	CBAB	in-vitro
CC(C)N1C[C@@H](C(=O)N2CCO[C@@H](C(=O)O)C2)CC1=O	43701868	LVTKLGDDIAWIMJ-VHSXEESVSA-N	284.312	-0.445	0	40	CBAB	
CN(C)c1ncnc2c1CN(CCS(C)(=O)=O)CC2	65465403	CDYRQROVNBXBEP-UHFFFAOYSA-N	284.385	-0.055	0	40	CBAB	
COC(=O)[C@H](C)N1CCN(C(=O)CN2CCCC2)CC1	69621361	RXXIYOBAWHRVFZ-LBPRGKRZSA-N	283.372	-0.212	0	40	CBAB	
CCN(CC)CCCNC(C)=C1C(=O)NC(=O)NC1=O	101084418	FBGNBIWJMYPENP-UHFFFAOYSA-N	282.344	-0.052	0	40	CBAB	
O=C(O)[C@H](O)[C@@](O)(C(=O)O)c1ccc(F)c(F)c1	685936003	AHBTXTFRPVZTKH-OIBJUYFYSA-N	262.164	-0.318	0	40	CBAB	
Cc1cnn([C@@H]2[C@@H](O)[C@H](N(C)C)[C@H]3CO[C@@H]2O3)c1	952844932	UXFFAKXIUPRWIT-PZWNZHSQSA-N	253.302	-0.221	0	40	CBAB	biogenic,in-vitro
COCCOC(=O)[C@@H](C)Sc1n[nH]c(=O)[nH]c1=O	1747376	YWXRUXCDRLDWDG-RXMQYKEDSA-N	275.286	-0.872	0	40	CBAB	
C[C@H]1[C@H]2[C@H](C)N(CO)C(=O)N(C)[C@@H]2N(CO)C(=O)N1C	4862898	YFGYRKNSBLEYRT-AATLWQCWSA-N	286.332	-0.660	0	40	CBAB	
COCCCNc1nc2c([nH]1)c(=O)[nH]c(=O)n2C	12531756	GRDOHBKGSGKZDR-UHFFFAOYSA-N	253.262	-0.602	0	40	CBAB	
CCN1CCN(c2nc(C)c(CCO)c(=O)[nH]2)CC1	13639780	QSYFPMMORPORPL-UHFFFAOYSA-N	266.345	-0.245	0	40	CBAB	
CC1CCN(CCNC(=O)[C@@H]2C[C@@H](O)CN2)CC1	40772632	BRVNFWKFGGCHJQ-NEPJUHHUSA-N	255.362	-0.443	0	40	CBAB	
CN(c1ncnc2[nH]ncc12)[C@H]1CCS(=O)(=O)C1	41121139	ZATAHPUXXPMVMQ-ZETCQYMHSA-N	267.314	-0.024	0	40	CBAB	
CS(=O)(=O)N1CCC[C@H](NC(=O)c2cc[nH]n2)C1	62302445	ZSQKMSIBEBRMTG-QMMMGPOBSA-N	272.330	-0.437	0	40	CBAB	
CNC(=O)[C@@H]1CCCCN1C(=O)[C@H]1CCC(=O)N1	63769860	QBVJYVJNGMIUOO-BDAKNGLRSA-N	253.302	-0.608	0	40	CBAB	
Cc1ncc2c(n1)CN(C[C@H](O)CN1CCOCC1)CC2	69779816	GJPDHFWLDGVKNC-CQSZACIVSA-N	292.383	-0.164	0	40	CBAB	
O=C(NC[C@H](O)CO)c1ccc(Br)cn1	85244698	OZNINFZPNFTTLI-ZETCQYMHSA-N	275.102	-0.073	0	40	CBAB	
CS(=O)(=O)N1C[C@@H]2CN(C(=O)c3cnccn3)C[C@@H]2C1	96053976	FCRXNKMFRIIYEV-AOOOYVTPSA-N	296.352	-0.560	0	40	CBAB	
CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](N2CCNCC2)C1	96944793	DTKJHUKORHLRIJ-QWRGUYRKSA-N	271.361	-0.128	0	40	CBAB	
COCCN1CCO[C@H]2CCN(C(=O)c3cc[nH]n3)C[C@@H]21	1074166692	LMPZWOUKKXBMGS-STQMWFEESA-N	294.355	-0.029	0	40	CBAB	
COc1cnc(N2CC(C(=O)N3CCOCC3)C2)nc1	2298188896	ATFRWMQGAUHUAM-UHFFFAOYSA-N	278.312	-0.220	0	40	CBAB	
CCOC(=O)C1=NN[C@@H](C(=O)OCC)[C@H]1C(=O)OCC	4537906	XOMMRZJKTZKNTJ-HTQZYQBOSA-N	286.284	-0.380	0	40	CBAB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccccc2s1	4777684	SNBWKUSVRMVCKB-CZULRBLNSA-N	285.321	-0.595	0	40	CBAB	
COc1ccc(C(=O)NCC(=O)NCCNC(C)=O)cc1	5937934	FVUPVMRXFYRHHI-UHFFFAOYSA-N	293.323	-0.323	0	40	CBAB	
COCCNC(=O)Cn1nnn(-c2cccs2)c1=O	8726461	MDQGZCBLIJNWGC-UHFFFAOYSA-N	283.313	-0.747	0	40	CBAB	
O=C(CCNc1nc(Cl)nc2[nH]cnc12)NCCO	9477093	IDRAAQKDALXBPV-UHFFFAOYSA-N	284.707	-0.083	0	40	CBAB	
CN1CCC(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)CC1	12404541	GTZSZTZSWUSZPY-YFCNSXCBSA-N	292.335	-0.053	0	40	CBAB	
NC(=O)CCc1nnc(SCC(N)=O)n1C1CC1	12820623	DUOVHLMDOGFXHM-UHFFFAOYSA-N	269.330	-0.392	0	40	CBAB	
O=C1C=C(Nc2ccccc2OCCO)C(=O)N1CCO	20717733	ROOLLWQJMVGJDA-UHFFFAOYSA-N	292.291	-0.285	0	40	CBAB	
C[C@H](NC(N)=O)C(=O)Nc1ccc(C(N)=O)cc1	25386119	MMCNWXAJJILWKP-LURJTMIESA-N	250.258	-0.219	0	40	CBAB	
CC(C)(O)CN1CCN(C(=O)Cn2ccccc2=O)CC1	71881840	FQJWGIFXONBNBT-UHFFFAOYSA-N	293.367	-0.237	0	40	CBAB	
CCCn1nc(C(=O)N[C@@H]2CCC(=O)NC2=O)ccc1=O	89755699	GHZMUURKWCKEOP-MRVPVSSYSA-N	292.295	-0.812	0	40	CBAB	
O=C1NC[C@@H](C(=O)NCc2ccc(N3CCCC3)nc2)N1	89794227	DWHHKVQSWJWSRT-NSHDSACASA-N	289.339	-0.021	0	40	CBAB	
Cc1nc(C(=O)NC[C@H]2CN(C3CC3)CCO2)no1	91623284	CCTMLKCXNGVLHB-JTQLQIEISA-N	266.301	-0.029	0	40	CBAB	
CN1CCC(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)CC1	100018610	GTZSZTZSWUSZPY-UUIJZJDISA-N	292.335	-0.053	0	40	CBAB	
O=C(O)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13	100840263	IUOYQEHMOHDDDU-UIKDTAAASA-N	251.238	-0.401	0	40	CBAB	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)NCC(N)=O)C(=O)C2	104815122	NDGUGRDWFMXYBX-QPUJVOFHSA-N	288.369	-0.214	0	40	CBAB	
Cc1cc(C(=O)N2CC(N3C(=O)COC3=O)C2)no1	225695689	CFKXCZRZUOPTOI-UHFFFAOYSA-N	265.225	-0.214	0	40	CBAB	
C[C@@H]1NCCN(C(=O)NC[C@H]2CNCCCO2)[C@H]1C	333490471	DFEMGRQAMUUCNL-SDDRHHMPSA-N	270.377	-0.243	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)Cc2[nH]cnc2C)[C@@H]1O	585291949	UCMKEIRBLHSTEM-UTUOFQBUSA-N	255.318	-0.075	0	40	CBAB	
CN(C(=O)COCC(=O)O)[C@H]1CC[S@](=N)(=O)C1	725351518	NANMSRYAJZDTNQ-SKLCBMLGSA-N	264.303	-0.635	0	40	CBAB	
COC[C@@H]1CN(S(=O)(=O)N(C)C)Cc2cn(C)nc21	1251064286	MAYZWOAUOFNTDJ-JTQLQIEISA-N	288.373	-0.228	0	40	CBAB	
CN1C[C@]2(COCC1=O)CN(C(=O)C1CC1)CCO2	2037983897	KCYSQPLAPMPUSU-CYBMUJFWSA-N	268.313	-0.517	0	40	CBAB	
COC(=O)CNC(=O)[C@@H]1CSC(C)(C)N1C=O	1761422	MHFFAYUGZSAJGZ-ZETCQYMHSA-N	260.315	-0.415	0	40	CBAB	
OC[C@@H](O)[C@@H](O)[C@H](O)c1cnn(-c2ccccc2)n1	4126888	JNMUJXXKLZFAIT-IJLUTSLNSA-N	265.269	-0.985	0	40	CBAB	
COc1cc(NC(=O)Cn2cnnn2)nc(OC)n1	4772580	QODBEGAOCQITER-UHFFFAOYSA-N	265.233	-0.881	0	40	CBAB	
CC(=O)OC1[C@H]([C@@H]2COCO2)OCO[C@@H]1[C@@H]1COCO1	18100909	VZCRNXLNDDYAIB-HJWVFBQESA-N	290.268	-0.595	0	40	CBAB	
CN(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	23390443	FIIHFCGZSMNUAP-UHFFFAOYSA-N	269.282	-0.533	0	40	CBAB	
Cn1cc[n+]2c1[C@@](O)(C(F)(F)F)[C@@H](C(=O)O)C2	25047491	ZEGWPIVYFNJMBS-SVGQVSJJSA-O	251.184	-0.223	0	40	CBAB	
O=C1OCCN1CCn1nnn(-c2ccccc2)c1=O	31765497	RKLYZZRYRKTOOV-UHFFFAOYSA-N	275.268	-0.119	0	40	CBAB	
C[C@H](CN1CCOCC1)NC(=O)[C@@H](C)n1cncn1	46890070	JBKDTDAMIDRDKI-GHMZBOCLSA-N	267.333	-0.324	0	40	CBAB	
Cc1noc(CN2CCN(CCN3CCOC3=O)CC2)n1	69561904	OBPXUSHMXOAMLF-UHFFFAOYSA-N	295.343	-0.052	0	40	CBAB	
CN1C(=O)[C@H]2[C@@H](N=C(Br)N2C)N(C)C1=O	72226438	ZOWTYYHHGAZZPJ-UHNVWZDZSA-N	275.106	-0.099	0	40	CBAB	
CN1C[C@H](C(=O)N2CCO[C@@H](CC(=O)O)C2)CC1=O	91293475	JJDAPWWXULEUGL-BDAKNGLRSA-N	270.285	-0.833	0	40	CBAB	
COCC(=O)NCc1nnc2ccc(N3CCCC3)nn12	238943454	WFECGPHNQDGLAF-UHFFFAOYSA-N	290.327	-0.013	0	40	CBAB	
Cn1cccc1C(=O)N1CC[C@](O)(CN2CCOCC2)C1	257230760	GDUUWLOKVXQXHF-HNNXBMFYSA-N	293.367	-0.066	0	40	CBAB	
Cc1nonc1CC(=O)N1CC[C@H]2OCC(=O)N(C)[C@H]2C1	257236883	HEEINJDOXJAOLM-WDEREUQCSA-N	294.311	-0.621	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cnc(C)cn1	257258090	KSJKWLCGQXKOKD-KOLCDFICSA-N	277.328	-0.809	0	40	CBAB	
O=C(Cn1ccnc1)N1CC[C@@](O)(CN2CCOCC2)C1	257324904	WQRUUIIQVLQNFZ-CQSZACIVSA-N	294.355	-0.821	0	40	CBAB	
Cc1ccc(CN2CCN([C@@H]3COC[C@@H](O)[C@H]3O)CC2)o1	585292115	XVULYOQKYKBDEQ-KFWWJZLASA-N	296.367	-0.174	0	40	CBAB	
CN1C(=O)COC[C@@H]2CCN(C(=O)c3cncn3C)C[C@@H]21	2037984978	UDZKZVDYTGNHDY-JQWIXIFHSA-N	292.339	-0.261	0	40	CBAB	
CCOC(=O)N1CCC(NC(=O)COCC(=O)O)CC1	4784756	HFLMOLUKSRTLGF-UHFFFAOYSA-N	288.300	-0.175	0	40	CBAB	
CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	9479766	ZNOKQFBQPUEDBO-UHFFFAOYSA-N	273.314	-0.605	0	40	CBAB	
CC(C)(C)OC(=O)NCC(=O)N1CCN(C(N)=O)CC1	15443024	YMQRFVDFPNPYAN-UHFFFAOYSA-N	286.332	-0.266	0	40	CBAB	
C[C@H](C(=O)NC(N)=O)N1CCN(c2nccs2)CC1	21334975	LYPNVVGJOVGAIN-MRVPVSSYSA-N	283.357	-0.152	0	40	CBAB	
CCOC(=O)N1CCN(C(=O)[C@H](C)NC(C)=O)CC1	22689287	SBQWKZCFRBLDOZ-VIFPVBQESA-N	271.317	-0.188	0	40	CBAB	
C[C@@H](OC(=O)CCn1nnc2ccccc2c1=O)C(N)=O	31641409	XLNQDTHXOGYANB-MRVPVSSYSA-N	290.279	-0.401	0	40	CBAB	
C[C@H]1C2C(N(CO)C(=O)N1C)N(CO)C(=O)N(C)[C@H]2C	36359572	HAMOIATXTLNGEM-DKEVHCRPSA-N	286.332	-0.660	0	40	CBAB	
CS(=O)(=O)N1CCC[C@H](NC(=O)c2cnns2)C1	49035673	HKSYETOGFLKCLF-ZETCQYMHSA-N	290.370	-0.308	0	40	CBAB	
CCN1C[C@@H](C(=O)N2CC[C@H](C(=O)O)C2)CC1=O	62119122	IVARKYYZOJXJAD-IUCAKERBSA-N	254.286	-0.212	0	40	CBAB	
CN(C)CCNC(=O)C(=O)NCC[C@H](O)c1ccco1	77112536	BNRJMMZKEAXBJI-JTQLQIEISA-N	283.328	-0.503	0	40	CBAB	
CC(=O)OCC(=O)NCC1(OCCO)CCSCC1	828765358	JLHKLPNTUGPQQL-UHFFFAOYSA-N	291.369	-0.060	0	40	CBAB	
COC(=O)CNc1nc(Cl)nc(N2CCOCC2)n1	290798	BQGPCWUBKKMJLW-UHFFFAOYSA-N	287.707	-0.054	0	40	CBAB	
NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC1=O	1578631	NUYHTXOPSQBZKC-AOOOYVTPSA-N	256.350	-0.772	0	40	CBAB	
C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O	2223276	DXLKBCNMVIPOJW-ZETCQYMHSA-N	276.252	-0.619	0	40	CBAB	
N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	2384818	PPQRSMGDOHLTBE-UWVGGRQHSA-N	252.270	-0.882	0	40	CBAB	endogenous,in-man
C[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)[C@H]1CCCO1	27878540	JEEHSQPJCTUEFT-RKDXNWHRSA-N	267.285	-0.780	0	40	CBAB	
C[C@@H](CNC(=O)[C@@H](C)S(C)(=O)=O)N1CCOCC1	44949578	FCYUUGJIPMYBOY-VHSXEESVSA-N	278.374	-0.744	0	40	CBAB	
Cc1cnn(C[C@H](C)NCCCS(N)(=O)=O)c1	71875020	KKSXZZBMCSCYDZ-JTQLQIEISA-N	260.363	-0.152	0	40	CBAB	
NC(=O)CN1CCN(C[C@H](O)c2cccs2)CC1	85436934	LBIREKLCSYQHEN-JTQLQIEISA-N	269.370	-0.116	0	40	CBAB	
CC[C@H]1CN(C(=O)CN2CC(=O)NC2=O)C[C@H]1N(C)C	89948416	QTYPTWWSGSQIFQ-VHSXEESVSA-N	282.344	-0.663	0	40	CBAB	
CCOC(=O)N(CC)[C@H]1CS(=O)(=O)C[C@@H]1O	217367088	LYLFBPKQPXFDAV-YUMQZZPRSA-N	251.304	-0.377	0	40	CBAB	
COCCn1c(=O)[nH]c(C(=O)O)c(CN2CCCC2)c1=O	222654072	CQLYYQMVOZVOGG-UHFFFAOYSA-N	297.311	-0.523	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CC(Nc3ncccn3)C2)cn1	238921271	TXTQTZDWNWGGBN-UHFFFAOYSA-N	294.340	-0.305	0	40	CBAB	
Cc1ccc(CC(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)cn1	585285579	PIDWUZZTTFYXFA-WZRBSPASSA-N	266.297	-0.831	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2cnccn2)[C@@H]1O	585287296	XCPHDQIFVGAHLB-IEBDPFPHSA-N	267.285	-0.771	0	40	CBAB	
Nc1nc2c(ncn2[C@H]2CC[C@H](CO)O2)c(=O)[nH]1	1614158	OCLZPNCLRLDXJC-PHDIDXHHSA-N	251.246	-0.628	0	40	CBAB	
Cc1cccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	4010939	QCLIKCCGRQFFHT-CKIKVBCHSA-N	270.281	-0.826	0	40	CBAB	
C[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(N)=O	7250435	ZMMFWUNZMCWBKG-ZETCQYMHSA-N	261.241	-0.307	0	40	CBAB	
NC(=O)c1ccccc1OCC(=O)N1CCNC1=O	9247993	GWQQFPKCXOACKQ-UHFFFAOYSA-N	263.253	-0.284	0	40	CBAB	
CN(CC(=O)NC(C)(C)C)CC(=O)N1CCOCC1	12980036	IGXBACLOEPFEAW-UHFFFAOYSA-N	271.361	-0.308	0	40	CBAB	
CS(=O)(=O)NC1CCN(CC(=O)N2CCCC2)CC1	14137944	ZGBFQYKLWAYVGR-UHFFFAOYSA-N	289.401	-0.378	0	40	CBAB	
C[C@@]1(C2CC2)NC(=O)N(CN2CCOCC2)C1=O	24682640	XBYQEHBTHWKTAN-LBPRGKRZSA-N	253.302	-0.003	0	40	CBAB	
CNc1ccccc1C(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O	35457016	XLGJBANZFAQPOK-APDKRRRCSA-N	297.307	-0.287	0	40	CBAB	biogenic,in-vitro
CN(Cc1ccco1)C(=O)Cn1ccc(=O)n(C)c1=O	44918062	RYOJIEHDHLXJIK-UHFFFAOYSA-N	277.280	-0.201	0	40	CBAB	
CNC(=O)CN1CCC(NC(=O)Nc2cn[nH]c2)CC1	65417778	VYIPUOUPCSLEFY-UHFFFAOYSA-N	280.332	-0.258	0	40	CBAB	
C[C@H](Cn1cncn1)NC(=O)[C@H]1CC(=O)N(C)C1	65492422	PWRMNCMHKMKPLJ-BDAKNGLRSA-N	251.290	-0.739	0	40	CBAB	
C[C@@H](NC(=O)Nc1cnn(CC(N)=O)c1)c1nncn1C	65496733	LLZHXRUKHCHBCU-SSDOTTSWSA-N	292.303	-0.620	0	40	CBAB	
CN1CCCNCCN(CCCN)CCCN(C)CC1	68605126	UOSPMZMXRWYJDM-UHFFFAOYSA-N	285.480	-0.116	0	40	CBAB	
C[C@@]1(C(N)=O)CN(C(=O)Cn2cc(Cl)cn2)CCO1	72379770	CMXFEPDPISNDAL-NSHDSACASA-N	286.719	-0.361	0	40	CBAB	
Cn1cccc(S(=O)(=O)N2CC[C@H](N)C2)c1=O	96516515	BWBCUJCRLATTEL-QMMMGPOBSA-N	257.315	-0.893	0	40	CBAB	
CN(C)CCCNc1c(N2CCN(C)CC2)c(=O)c1=O	101684824	DRHRQWLCRKMBFB-UHFFFAOYSA-N	280.372	-0.602	0	40	CBAB	
C[C@](O)(CNC(=O)C(=O)NC1CC1)Cc1ccco1	206620079	AYSKKPWKZQBSJE-CYBMUJFWSA-N	266.297	-0.032	0	40	CBAB	
NS(=O)(=O)c1cc(C(=O)O)ccc1NCCO	217403302	VLHSOIXIITYOMH-UHFFFAOYSA-N	260.271	-0.564	0	40	CBAB	
COC(C)(C)C(=O)N1CC[C@H]2OCC(=O)N(C)[C@H]2C1	257230932	GENIYJIEPMTWGS-VHSXEESVSA-N	270.329	-0.131	0	40	CBAB	
NC(=O)[C@@H]1CN(C(=O)c2cccc(C(=O)O)c2)CCO1	261711010	DNUMIYUUCVFRQJ-JTQLQIEISA-N	278.264	-0.289	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2cn(C)cn2)[C@@H]1O	585284364	HMYNHDDKWWSJCU-IEBDPFPHSA-N	269.301	-0.828	0	40	CBAB	
O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1cc(F)c(F)c(F)c1	643585196	RETSWUPAAGJLAL-KKZNHRDASA-N	291.225	-0.046	0	40	CBAB	
COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NC2CCC2)nn1	1549159190	IOCWOGKSPKIZNB-YNEHKIRRSA-N	282.344	-0.305	0	40	CBAB	
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cc[nH]n3)C[C@H]2N1C	1565544085	CUUQUPIHFIIXNQ-INTQDDNPSA-N	277.328	-0.700	0	40	CBAB	
CNC(=O)[C@H]1C[C@@]2(CO1)CN(Cc1cc(C)[nH]n1)CCO2	2056225927	FQUSFESXZOOMIL-OCCSQVGLSA-N	294.355	-0.176	0	40	CBAB	
Cc1c(C(=O)N2CCOCC2)nnn1-c1nonc1N	51928	UDRPNNCRWYTGQQ-UHFFFAOYSA-N	279.260	-0.987	0	40	CBAB	
Cn1c(N)c([C@H]2OC(=O)c3ccccc32)c(=O)n(C)c1=O	2031917	RAONJNCGOKQKBE-JTQLQIEISA-N	287.275	-0.074	0	40	CBAB	
CC(=O)OC[C@@H]1OCO[C@@H]2[C@H](COC(C)=O)OCO[C@@H]12	4353268	DLKUXUOKMVCLLB-FIQHERPVSA-N	290.268	-0.404	0	40	CBAB	
NC(=O)Cn1ccn(-c2ccc3c(c2)OCO3)c(=O)c1=O	4570016	JCZZCMNLNQKXGH-UHFFFAOYSA-N	289.247	-0.787	0	40	CBAB	
CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)[C@H](C)O	5481951	SFVVQRJOGUKCEG-DNVSUFBTSA-N	299.367	-0.327	0	40	CBAB	
CC(=O)Nc1ccc(S(=O)(=O)NNCCO)cc1	5613356	HWQYACUCEUXUHS-UHFFFAOYSA-N	273.314	-0.580	0	40	CBAB	
CC[C@@H](CO)NC(=O)c1c(O)nc2ccccn2c1=O	9830205	AYZBRTLSFIOTOM-QMMMGPOBSA-N	277.280	-0.099	0	40	CBAB	
CCCCn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C	13513352	YRYOKTGNLVDNMH-UHFFFAOYSA-N	281.316	-0.372	0	40	CBAB	
CNC(=O)NC(=O)COC(=O)CCn1nc(C)cc1C	22356906	WHEMWBWIVACMKG-UHFFFAOYSA-N	282.300	-0.111	0	40	CBAB	
CC(C)(C)OC(=O)N1C[C@H]2CS(=O)(=O)C[C@@H](C1)N2	95743168	YCEYYSJVWLIMBL-DTORHVGOSA-N	276.358	-0.008	0	40	CBAB	
CS(=O)(=O)c1cnc(N2CCC(N)CC2)nc1O	96516168	PMBQAIVKJAWWFS-UHFFFAOYSA-N	272.330	-0.487	0	40	CBAB	
COC(=O)[C@@H]1C(=O)[C@H]2CC[C@H]1C(=O)[C@@H]2C(=O)OC	104208554	SIGHTNXEEHRSBY-SOSBWXJGSA-N	254.238	-0.257	0	40	CBAB	
CC(=O)c1ccc(N[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	248376606	DAQDKFGAKRPDQJ-YYHQMBLXSA-N	283.280	-0.942	0	40	CBAB	
O=C1CC[C@H](C(=O)NCCn2cnc(C3CC3)cc2=O)N1	575603263	BTTCIQHKPJDIIO-SNVBAGLBSA-N	290.323	-0.485	0	40	CBAB	
COc1nc(CNC(=O)c2cnccn2)nc(N(C)C)n1	575603321	DFKNDUDPGNVEHC-UHFFFAOYSA-N	289.299	-0.334	0	40	CBAB	
O=C(CN1CCOCC1)N1Cc2ccnn2CC[C@@H]1CO	585096929	FTBKLHRPOIJZDX-CYBMUJFWSA-N	294.355	-0.692	0	40	CBAB	
CC(C)(C)[C@@H]1CNC(=O)[C@@H]1C(=O)N1CC[C@H](O)C1	606440753	WGVLWKGHBXBIHI-IVZWLZJFSA-N	254.330	-0.012	0	40	CBAB	
COC(=O)[C@H](C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1	68515	VGSCFWYKEUVVHX-QMMMGPOBSA-N	293.331	-0.147	0	40	CBAB	
CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C	3897474	QRAAVDSVCKEYQZ-UHFFFAOYSA-N	298.324	-0.385	0	40	CBAB	
CNC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCO2	8168462	TVHSUUWVTBBYIL-UHFFFAOYSA-N	286.309	-0.518	0	40	CBAB	
O=C(C[C@H](NCCO)C(=O)O)Nc1ccc(O)cc1	16737547	ZOQWAUXVFODIIQ-JTQLQIEISA-N	268.269	-0.244	0	40	CBAB	
COCC(=O)NCc1cccc(S(N)(=O)=O)c1	25273630	UERGPLIDOAFABR-UHFFFAOYSA-N	258.299	-0.403	0	40	CBAB	
O=C(O)c1ccccc1S(=O)(=O)N1CCNCC1	40447882	CHTBWKZGYHGAFP-UHFFFAOYSA-N	270.310	-0.021	0	40	CBAB	
Cc1cnn(CCNCc2cc(=O)n(C)c(=O)n2C)c1	69979499	CXZXDYBYOOUFME-UHFFFAOYSA-N	277.328	-0.621	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2cnn(C)c2)CCO1	72379784	WOHGAVZDNKKLSI-SECBINFHSA-N	252.274	-0.993	0	40	CBAB	
COC[C@@H](O)CN1CC[C@@H](N(C)Cc2noc(C)n2)C1	76059451	KVZOIQBFGHXXMM-NEPJUHHUSA-N	284.360	-0.109	0	40	CBAB	
O=C(N1CCN(CCO)CC1)C1(O)Cc2ccccc2C1	87084091	GYUURLICZOZNRH-UHFFFAOYSA-N	290.363	-0.347	0	40	CBAB	
CC(C)C(=O)N1C[C@H]2C[C@H]3[C@](C1)(CN(C)S3(=O)=O)O2	96146076	ODEXAXYMXALYID-JFGNBEQYSA-N	288.369	-0.344	0	40	CBAB	
CS(=O)(=O)N1CCO[C@H](c2cccc(CCN)n2)C1	257197734	HUSHXQGOJSHJLD-LBPRGKRZSA-N	285.369	-0.084	0	40	CBAB	
CN(C)CC(=O)N1CCOC[C@H](Cc2cc(O)ncn2)C1	257207836	BJNRDFNZHVEGCG-LLVKDONJSA-N	294.355	-0.239	0	40	CBAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)CCn3ccnc3)C[C@@H]21	257243126	IFOKRGUUJMEXRZ-NWDGAFQWSA-N	292.339	-0.269	0	40	CBAB	
NC(=O)[C@@H](COS(=O)(=O)O)NCc1ccccc1	1671323	OUUXWNGKXFYRCM-SECBINFHSA-N	274.298	-0.551	0	40	CBAB	
CCN(C(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1	5428005	DTQVAPGNHPMSMJ-JTQLQIEISA-N	276.358	-0.052	0	40	CBAB	
CC(=O)Cn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O	9789651	OUFLBGPSVOPWMQ-UHFFFAOYSA-N	276.252	-0.162	0	40	CBAB	
COc1cccc(CNC(=O)C(=O)NCCN(C)C)c1	9910020	VNZFTJXSLMHPQL-UHFFFAOYSA-N	279.340	-0.011	0	40	CBAB	
NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	11755727	AAUBSEMQAYBKRR-UHFFFAOYSA-N	270.358	-0.508	0	40	CBAB	
CCNC(=O)NC(=O)CN1CCC2(CC1)OCCO2	28077365	LLHSNUKFSXZTLF-UHFFFAOYSA-N	271.317	-0.329	0	40	CBAB	
CCOC(=O)Cc1cnc(S(C)(=O)=O)[nH]c1=O	40546618	IZXYSVLCHXREBC-UHFFFAOYSA-N	260.271	-0.721	0	40	CBAB	
NC(=O)[C@@H]1CN(C(=O)NCCCn2cccn2)CCO1	51683232	WSOWPBAEERQRHV-JTQLQIEISA-N	281.316	-0.831	0	40	CBAB	
CCCn1nnnc1CN(CCOC)[C@@H](C)C(N)=O	69587478	GAAGKPWABKJSRE-VIFPVBQESA-N	270.337	-0.595	0	40	CBAB	
COCCN1CCN([C@@H](C)C(=O)NC[C@@H]2CCCO2)CC1	71886877	HCKAVOMESBEJOE-KBPBESRZSA-N	299.415	-0.066	0	40	CBAB	
COC[C@@H](NC(=O)[C@H]1CC1(Cl)Cl)C(N)=O	89377420	XEAXSEDKAQZDGP-RFZPGFLSSA-N	255.101	-0.203	0	40	CBAB	
COCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1csnn1	96245847	QXWNJJODWIGGOE-ZJUUUORDSA-N	296.352	0.000	0	40	CBAB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](C(=O)O)CC(=O)N2	100434552	WKOAGSHQJGBMFP-SCSAIBSYSA-N	253.214	-0.933	0	40	CBAB	
CC[C@H](C(=O)O)N1C(=O)N[C@H]2[C@@H]1N(C)C(=O)N2C	103521516	WCZAJXBDDXKDGX-FSDSQADBSA-N	256.262	-0.476	0	40	CBAB	
Cc1ccc(C(=O)N2[C@H](CN)CC[C@@H]2CC(N)=O)c(O)n1	257333075	YAAORVXCEDYZIF-ZJUUUORDSA-N	292.339	-0.097	0	40	CBAB	
NC(=O)[C@@]12C(=O)NC(=O)[C@]1(C(=O)O)[C@H]2C1CCCCC1	4974552	BDGMUICHVBHGCB-PAWXDDDFSA-N	280.280	-0.604	0	40	CBAB	
CCn1c(N)c(C(=S)NC)c(=O)n(CC)c1=O	6371734	JBBUYLKHZBORIC-UHFFFAOYSA-N	256.331	-0.473	0	40	CBAB	
Cn1nnnc1SCC(=O)NC[C@@H]1CCCO1	6525991	MEIFAQFKOQYSIT-ZETCQYMHSA-N	257.319	-0.403	0	40	CBAB	
Cn1cc(C(=O)O)c(C(=O)NN2CCOCC2)n1	12397397	TWLFPIWHYMLOBV-UHFFFAOYSA-N	254.246	-0.905	0	40	CBAB	
CC(C)(C(=O)N1CC[C@@H](C(=O)O)C1)n1cncn1	19746225	QBZHTZWBDZLPCX-MRVPVSSYSA-N	252.274	-0.054	0	40	CBAB	
CNCCCNC(=O)C(=O)Nc1ccc(OC)nc1	40287167	OFABDNZSXNATIW-UHFFFAOYSA-N	266.301	-0.246	0	40	CBAB	
O=C(CN1CCS(=O)(=O)CC1)NCc1ccco1	44936608	INKMVBWHLWGRPR-UHFFFAOYSA-N	272.326	-0.374	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)N(C)CC(=O)N(C)C)C[C@H](C)O1	48411748	GYIXFQREFGJWNU-UWVGGRQHSA-N	293.389	-0.640	0	40	CBAB	
CC(C)(O)CN1CCN(C(=O)[C@@H]2CCOC2)CC1	69840973	USGHFNFHFZORHO-LLVKDONJSA-N	256.346	-0.062	0	40	CBAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)N1CCC(CO)CC1	89819375	WNWDNDXOSFILAE-LLVKDONJSA-N	290.385	-0.165	0	40	CBAB	
COC(=O)[C@]1(OC)O[C@H](C)[C@@H](C)O[C@@]1(OC)C(=O)OC	90512772	TUXATMFHVZOCFP-FUAUIPCOSA-N	292.284	-0.158	0	40	CBAB	
O=C1NC(=O)N2CCN(C(=O)NC[C@@H]3CCCO3)C[C@H]12	95996655	OFWJIFFVOLHSOS-DTWKUNHWSA-N	282.300	-0.889	0	40	CBAB	
O=C(NC[C@@H]1CNCc2nccn2C1)c1ccnnc1	96059201	KFKQPXBPDSXRQK-JTQLQIEISA-N	272.312	-0.178	0	40	CBAB	
CCCNc1ncc(CN[C@@H](CO)C(=O)O)cn1	218765667	BUTRXMAWSGBIQZ-VIFPVBQESA-N	254.290	-0.166	0	40	CBAB	
CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)NC(=O)[C@H]12	229802067	WVLMWQONYHDZJY-DWURIKNASA-N	295.247	-0.965	0	40	CBAB	
Cn1cc([C@@H](O)C(=O)/N=c2/sccn2C)cn1	252488898	JBHRTEGFNJARLU-VDCRVSPTSA-N	252.299	-0.019	0	40	CBAB	
O[C@@H]1C[C@@H]2CN(Cc3cccnc3)CC3(CNC3)N2C1	514289894	PPYGGMMDFCTJMR-ZIAGYGMSSA-N	274.368	-0.326	0	40	CBAB	biogenic,in-vitro
CN1C(=O)COC[C@@H]2CCN(C(=O)c3ccn(C)n3)C[C@@H]21	2037984853	PQSAHJOWUNHXRL-JQWIXIFHSA-N	292.339	-0.261	0	40	CBAB	
CC(C)C[C@@H]1NC(=O)[C@](O)(C(F)(F)F)NC1=O	2192249	BSGGWUAEUBZOCQ-XNCJUZBTSA-N	254.208	-0.102	0	40	CBAB	
O=C(NCCO)C1CCN(c2ncnc3[nH]cnc23)CC1	9059992	GBDMOIWTYIXPKE-UHFFFAOYSA-N	290.327	-0.322	0	40	CBAB	
CN(C)c1nc(N)nc(COC(=O)c2cnccn2)n1	10389010	RCEYBVGAMVTWNA-UHFFFAOYSA-N	275.272	-0.333	0	40	CBAB	
COC(=O)c1ccc(Cn2c[n+](N[N+](=O)[O-])cn2)cc1	12417813	OIMQVYWCMPQLCK-UHFFFAOYSA-N	278.248	-0.259	0	40	CBAB	
COCCCNC(=O)c1ccccc1NC(=O)C(N)=O	13732557	JSFIPGHCZPUBGS-UHFFFAOYSA-N	279.296	-0.123	0	40	CBAB	
CCn1cc([C@H]2C[C@H](C(=O)O)N(C)S(=O)(=O)N2)cn1	13997870	ZSCZTLVRDRBUDQ-RKDXNWHRSA-N	288.329	-0.433	0	40	CBAB	
O=C1NCCN(C(=O)CCc2ccco2)[C@@H]1CCO	20782113	RDTCCOIACQRTSX-LLVKDONJSA-N	266.297	-0.078	0	40	CBAB	
Cc1noc(N)c1C(=O)OCC(=O)N1CCCC1=O	32753170	XSKKGFIMNTUURG-UHFFFAOYSA-N	267.241	-0.129	0	40	CBAB	
CN(CC(=O)NCc1ccc(C(N)=O)cc1)S(C)(=O)=O	46149039	GSNSZKXSCLBFLZ-UHFFFAOYSA-N	299.352	-0.707	0	40	CBAB	
CC[C@H](C)[C@@H](NC(=O)CN(C)CCO)C(=O)OC	49634032	JBBZLJSCQFDQSS-GXSJLCMTSA-N	260.334	-0.386	0	40	CBAB	
Cc1cc(C(=O)NCCN2CCOCC2)nc(N(C)C)n1	72241187	RSMOEYJCJHKZOU-UHFFFAOYSA-N	293.371	-0.087	0	40	CBAB	
CCNC(=O)CN(C)[C@H](C)[C@@H](C)S(C)(=O)=O	79100332	FSBMIDMYQIMYKB-RKDXNWHRSA-N	250.364	-0.124	0	40	CBAB	
O=c1[nH]c(O)ncc1S(=O)(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2	101076275	SUHHURMWVNVDQO-PRJMDXOYSA-N	285.325	-0.058	0	40	CBAB	
NC(=O)C(=O)NC[C@@H](c1ccco1)N1CCSCC1	239611710	FBGZAYDTROTJDR-VIFPVBQESA-N	283.353	-0.029	0	40	CBAB	
CN1CCN2[C@@H](C1)CN(S(C)(=O)=O)CC2(C)C	253406990	VMZWGPRDWJJZAL-JTQLQIEISA-N	261.391	-0.344	0	40	CBAB	biogenic,in-vitro
CNC(=O)[C@@H]1COC2(CN(C(=O)C(C)C)C2)CN1C	575406021	WUOREPGHLIFQLW-JTQLQIEISA-N	269.345	-0.700	0	40	CBAB	
O=C(Nc1ncccn1)N[C@H]1C=CS(=O)(=O)C1	575420729	JTOGGQBKPPRJBU-ZETCQYMHSA-N	254.271	-0.091	0	40	CBAB	
NC(=O)CSc1nnc(-c2ccncc2)n1N	532328	XASCXRDOBYJPQL-UHFFFAOYSA-N	250.287	-0.369	0	40	CBAB	
CNC(=O)COC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O	3292694	JCSFKLAFVWEDTG-QMMMGPOBSA-N	290.275	-0.040	0	40	CBAB	
Nc1no[n+]([O-])c1C(=O)NC[C@@H]1CCCN2CCCC[C@@H]12	4593982	GFOQHGUOTJDQGB-UWVGGRQHSA-N	295.343	-0.116	0	40	CBAB	
COC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H]2OC(=O)O[C@H]12	4990812	PXCSPORSOOFMOA-FKSUSPILSA-N	276.197	-0.039	0	40	CBAB	
O=C1CC[C@H](N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C(=O)N1	5133405	UQQAXRSOQDEDNI-CIUDSAMLSA-N	262.265	-0.257	0	40	CBAB	
CC(C)(C)OC(=O)N[C@@H](C(=O)O)C(=O)NCCC(=O)O	22052511	XCFFIJUYJMERIS-SSDOTTSWSA-N	290.272	-0.445	0	40	CBAB	in-vitro
COc1nn(C)cc1C(=O)NCCN1CCOCC1	22765315	ZBVHIYFQMGBOBS-UHFFFAOYSA-N	268.317	-0.509	0	40	CBAB	
COCCNC(=O)c1ccccc1NCC(=O)NC(N)=O	26220534	VGQBXFGFGUFGBU-UHFFFAOYSA-N	294.311	-0.330	0	40	CBAB	
CC[C@@H](C)NC(=O)Cn1nc(-n2cncn2)ccc1=O	40119260	DHFCVIDFZKBHGN-SECBINFHSA-N	276.300	-0.261	0	40	CBAB	
CCn1cnnc1CNC(=O)[C@H]1CC(=O)N(C2CC2)C1	60583721	WAVVCMVMLDVRSI-VIFPVBQESA-N	277.328	-0.075	0	40	CBAB	
Cc1n[nH]c([C@H]2CN(CCNS(C)(=O)=O)CCO2)n1	76047994	SPUIKJUQYXECOA-SECBINFHSA-N	289.361	-0.964	0	40	CBAB	
CCO[C@H]1C[C@H](NC(=O)Cn2cnnn2)C1(C)C	96414170	QUZKOULUISEWDL-IUCAKERBSA-N	253.306	-0.007	0	40	CBAB	
CN1CCN(Cc2cnn(C)c2)C[C@H](C(=O)N(C)C)C1	257298702	RMYHSRXWTHUDPR-CYBMUJFWSA-N	279.388	-0.128	0	40	CBAB	
CC(=O)N1CCN(CC2(O)CCCCC2)C[C@H](C(N)=O)C1	1848355511	HWKKGEXRCFVPSZ-ZDUSSCGKSA-N	297.399	-0.053	0	40	CBAB	
O=C(COCCO)N[C@@H](Cc1ccsc1)C(=O)O	2060999779	KCHTWMZHNKTCOP-VIFPVBQESA-N	273.310	-0.131	0	40	CBAB	
CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)[C@@H](C)O	899270	SFVVQRJOGUKCEG-ZRQNBYAXSA-N	299.367	-0.327	0	40	CBAB	in-vitro
OC[C@@H]1O[C@H](Oc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O	2575039	XVARCVCWNFACQC-ZSLBOAEBSA-N	295.291	-0.653	0	40	CBAB	
OC[C@@H]1O[C@H](Nc2ccc(Cl)cc2)[C@@H](O)[C@H](O)[C@@H]1O	4270579	IMPAWVRZOFUWFL-KNZXXDILSA-N	289.715	-0.448	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1C=CO[C@@H](CO)[C@@H]1O	5086471	IPFBWWJGSRBBJW-BKPPORCPSA-N	263.257	-0.785	0	40	CBAB	
O=C(c1cn(C[C@@H]2CCCNC2)nn1)N1CCOCC1	12183817	SGCUYDSEHSBTRR-LLVKDONJSA-N	279.344	-0.250	0	40	CBAB	
CCCCOC[C@H](O)CN1CCN(CCO)CC1	22802836	FCVRACRBWIGLJQ-CYBMUJFWSA-N	260.378	-0.226	0	40	CBAB	
CCOC(=O)CNC(=O)/C=C\C(=O)NC(=O)OCC	31749315	HRSGCZYMFXPZOG-WAYWQWQTSA-N	272.257	-0.505	0	40	CBAB	
O=C(NCCN1CCCCC1)N[C@H]1CCS(=O)(=O)C1	42871472	JVGJMELSQYREKO-NSHDSACASA-N	289.401	-0.041	0	40	CBAB	
O=C(Cn1cnnn1)NC[C@@H]1COc2ccccc2O1	44816141	COIBKGNXZLBUJW-SECBINFHSA-N	275.268	-0.371	0	40	CBAB	
CN(C)CC(=O)N1CC[C@@H](n2cc(C(=O)O)cn2)C1	72343590	JEUSVEAERNQSGE-SNVBAGLBSA-N	266.301	-0.084	0	40	CBAB	
CN1C(=O)NC2(CCN(C(=O)c3cnccn3)CC2)C1=O	72368286	BEPDHIASPCREEK-UHFFFAOYSA-N	289.295	-0.367	0	40	CBAB	
CCCCS(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)NC)C1	96083570	RPKAZBPXXXEVSR-OUAUKWLOSA-N	290.385	-0.048	0	40	CBAB	
Cc1ncoc1C(=O)N1CC[C@H]2C(=O)NCCO[C@H]2C1	96107089	DZFVXYQJMMSPAK-ZJUUUORDSA-N	279.296	-0.040	0	40	CBAB	
COCCNc1c(NCCCN(C)C)c(=O)c1=O	101683140	GUWNBEONSCPOON-UHFFFAOYSA-N	255.318	-0.296	0	40	CBAB	
C[C@H](O)[C@H]1CCN(CC(=O)N[C@H]2CCCCNC2=O)C1	108332203	JZAFAGHPQLMDCQ-SRVKXCTJSA-N	283.372	-0.526	0	40	CBAB	
CCc1cc(=O)n2nc(N3CCC[C@H](N)C3)nc2[nH]1	110755385	MBJVDAIDEVSQKC-QMMMGPOBSA-N	262.317	-0.093	0	40	CBAB	
CC(=O)NCC(=O)NCc1nc(-c2ccnc(O)c2)no1	238823590	DFHRYSRYIJIRMP-UHFFFAOYSA-N	291.267	-0.411	0	40	CBAB	
Cn1c(=O)c2ccc([C@@H]3CCNC3)nc2n(C)c1=O	257198045	RHNFZIGXEQYZQJ-MRVPVSSYSA-N	260.297	-0.291	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(S(=O)(=O)N2CCCC2)CCO1	257248229	JCSZYLCUSOTBKM-LLVKDONJSA-N	291.373	-0.836	0	40	CBAB	
CN(C)c1ncnc2c1ncn2[C@@H]1CC[C@@H](N)[C@@H](O)[C@@H]1O	257307969	TUXLKNWANNSATA-YJFSRANCSA-N	292.343	-0.724	0	40	CBAB	
Cn1c(O)nc2c(N3CC[C@@](F)(C(N)=O)C3)ncnc21	2086850282	NWBXTZCMXCZRDW-NSHDSACASA-N	280.263	-0.527	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@H](CO)CC(C)C	1756814	KULVANYRQXOALD-YEZKRMTDSA-N	295.339	-0.092	0	40	CBAB	
CC(C)C(=O)Nc1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1	2568054	PDTIVAGPIHEWDX-YWVKMMECSA-N	297.311	-0.522	0	40	CBAB	
CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)CC1	3882703	GTZSZTZSWUSZPY-NWJSVONSSA-N	292.335	-0.053	0	40	CBAB	in-vitro
C[C@@H](Sc1nc(N)nc(N)n1)C(=O)N1CCOCC1	8704367	MIKSEGJMMSNLNH-ZCFIWIBFSA-N	284.345	-0.625	0	40	CBAB	
CS(=O)(=O)NCc1nnnn1-c1ccc(F)c(F)c1	9571211	YJNUQKCGHRLMGQ-UHFFFAOYSA-N	289.267	-0.010	0	40	CBAB	
COc1ccc(C(=O)[C@H](C)N)cc1S(N)(=O)=O	22048535	WPSMZEMNPMLDJY-LURJTMIESA-N	258.299	-0.128	0	40	CBAB	in-vitro
COc1ccc(S(N)(=O)=O)cc1C(=O)OCCO	26483324	QQNMHQZIMQPHRS-UHFFFAOYSA-N	275.282	-0.508	0	40	CBAB	
Cc1nc(S(=O)(=O)NC[C@H]2CCCN2)cn1C	53254499	ZUZAXPYQQILUIS-SECBINFHSA-N	258.347	-0.241	0	40	CBAB	
CC(=O)NCCNC(=O)CN1CCC[C@@H]1c1cnn(C)c1	71797293	RZXUKOZCXOLSQS-CYBMUJFWSA-N	293.371	-0.191	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN1C(=O)c1cncs1	72368434	BSVHOPBNCYGTBY-MRVPVSSYSA-N	268.342	-0.355	0	40	CBAB	
CC(=O)NCCNc1cc([C@H]2CNCCO2)nc(C)n1	72386942	XLTLTGGBALWARQ-GFCCVEGCSA-N	279.344	-0.006	0	40	CBAB	
CN(C)CCNC(=O)C(=O)NCC[C@@H](O)c1ccco1	77112540	BNRJMMZKEAXBJI-SNVBAGLBSA-N	283.328	-0.503	0	40	CBAB	
CN1C(=O)CN(CCn2cccn2)C(=O)C1(C)C	95944752	HAIPEFSTMBXBBT-UHFFFAOYSA-N	250.302	-0.038	0	40	CBAB	
O=C(Cn1ncccc1=O)N1CC(Oc2cccnc2)C1	238842358	HXBSIIPXQPVCQC-UHFFFAOYSA-N	286.291	-0.072	0	40	CBAB	
COCCn1cnnc1C1CCN([C@@H]2COC[C@@H]2O)CC1	257292735	QMTBUJBAZPFZAK-OLZOCXBDSA-N	296.371	-0.136	0	40	CBAB	
O=C(Cn1ncccc1=O)N1CCN(CCF)CC1	390828844	BXZJSSXMLDFNOY-UHFFFAOYSA-N	268.292	-0.643	0	40	CBAB	
COC(=O)[C@](O)(NC(=O)c1cnccn1)C(F)(F)F	2260713	GLGQJLTUSMJMKU-MRVPVSSYSA-N	279.174	-0.370	0	40	CBAB	
Nc1ncnc2c1cnn2[C@H]1C[C@@H](O)[C@H](CO)O1	4707754	GQDCTRKQKKYCHJ-GJMOJQLCSA-N	251.246	-0.951	0	40	CBAB	
O=S1(=O)C[C@H](O)[C@@H](NCCCn2ccnc2)C1	11906221	IBSIJXSBKYLPBD-UWVGGRQHSA-N	259.331	-0.979	0	40	CBAB	
Cc1nn(C)cc1CN1CCO[C@@](C)(C(N)=O)C1	19746850	YTAUUDHEMGEDMX-GFCCVEGCSA-N	252.318	-0.195	0	40	CBAB	
CN(C)C(=O)CN1CCN(C(=S)NC2CC2)CC1	35378182	FTBYJJQFGKKJCM-UHFFFAOYSA-N	270.402	-0.271	0	40	CBAB	
NCCCCCCN1C(=O)N[C@H]2CS(=O)(=O)C[C@@H]21	40167834	VYGIGXBEOSNAOD-UWVGGRQHSA-N	275.374	-0.304	0	40	CBAB	
CN(CCCNC(=O)c1nccnc1N)S(C)(=O)=O	40515392	CJJWHOOMQGXTAN-UHFFFAOYSA-N	287.345	-0.930	0	40	CBAB	
COC(=O)CS(=O)(=O)N1CCC(CN)CC1	44378828	GTYFDNRIDJSOSK-UHFFFAOYSA-N	250.320	-0.840	0	40	CBAB	
CCCn1nnc(N2C[C@@H](C(=O)OC)CC2=O)n1	45887960	MKYPRWJSMGOZOJ-ZETCQYMHSA-N	253.262	-0.391	0	40	CBAB	
NC(=O)CN1CCC(Nc2nccn3cnnc23)CC1	79468467	SQAQSZZVMWBEGZ-UHFFFAOYSA-N	275.316	-0.514	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CCCC[C@@H]2C(N)=O)c1	257323926	WMLTWUJWNDQEQA-MRVPVSSYSA-N	272.330	-0.551	0	40	CBAB	
Cc1cc(N2CC[C@@]3(C2)NC(=O)NC3=O)n2nccc2n1	1888854028	WOEDPCYADLOFPS-ZDUSSCGKSA-N	286.295	-0.174	0	40	CBAB	
O=S(=O)(C1CC1)N1CCCN(CCn2nccn2)CC1	1889139363	IHYJAIXTEPOSFH-UHFFFAOYSA-N	299.400	-0.222	0	40	CBAB	
CS(=O)(=O)N[C@H]1CCCC[C@@H]1NS(C)(=O)=O	2524688	JUWLQVLCYRNWSV-YUMQZZPRSA-N	270.376	-0.604	0	40	CBAB	
CNC(=O)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1	5315331	JXZAESUZIHJFLV-UHFFFAOYSA-N	297.336	-0.089	0	40	CBAB	
COC[C@@H]1O[C@@H](n2cc(C)c(=O)n(C)c2=O)C[C@H]1OC	5338855	XUYFDMFCAKVUOO-OUAUKWLOSA-N	284.312	-0.196	0	40	CBAB	
Cc1nc2nc(CCNS(C)(=O)=O)cn2nc1C	6665300	NCZVACSIDSTHAB-UHFFFAOYSA-N	269.330	-0.167	0	40	CBAB	
C[C@H]1CCCCN1C(=O)CS(=O)(=O)CC(=O)O	96509664	NPTLCVQQSVQNNX-QMMMGPOBSA-N	263.315	-0.113	0	40	CBAB	
Cn1c(=O)ccn([C@H]2CCCN([C@H]3CCNC3=O)C2)c1=O	1848781974	FGRFMGJEVGTQGG-QWRGUYRKSA-N	292.339	-0.928	0	40	CBAB	
OC[C@H]1O[C@@H](Oc2cccc(Cl)c2)[C@H](O)[C@@H](O)[C@H]1O	4028659	YLHUCWGBYLKMNO-YBXAARCKSA-N	290.699	-0.481	0	40	CBAB	
NC(=O)Cn1cnc2c(nnn2-c2ccccc2)c1=O	4139834	VLZQGRUXFKVMGD-UHFFFAOYSA-N	270.252	-0.538	0	40	CBAB	
CCn1ncc(S(=O)(=O)N2CCNCC2)c1C	12396498	POBHVYAIFZUKSC-UHFFFAOYSA-N	258.347	-0.195	0	40	CBAB	
COCCCNC(=O)CN1CCC[C@@H](C(N)=O)C1	32773846	IERHEMVRVXLCIA-SNVBAGLBSA-N	257.334	-0.664	0	40	CBAB	
O=C(NC1CCC(O)CC1)[C@H]1CCS(=O)(=O)C1	35114820	WSLSZFYPXBDNPF-IDKOKCKLSA-N	261.343	-0.159	0	40	CBAB	
COCC(=O)N1CCN(C(=O)c2cc(C)no2)CC1	49245244	KIFGHPZUGZANTG-UHFFFAOYSA-N	267.285	-0.086	0	40	CBAB	
CCOCCN1CCN(c2ccc3nnnn3n2)CC1	69627537	GCZVLOSJSMDJRY-UHFFFAOYSA-N	277.332	-0.322	0	40	CBAB	
CC(=O)N1CCN(c2ncccn2)[C@H](C(=O)O)C1	72343578	VWFPQCVLIOPCAC-VIFPVBQESA-N	250.258	-0.402	0	40	CBAB	
O=C(CN1CCN(C[C@@H](O)C2CC2)CC1)N1CCCC1	85436822	NRMCONINBIOCFD-CQSZACIVSA-N	281.400	-0.003	0	40	CBAB	
O=C1NC[C@@H](C(=O)N2CCN(Cc3ccccn3)CC2)N1	89883717	GHOCRNDPWDQBTG-LBPRGKRZSA-N	289.339	-0.593	0	40	CBAB	
O=C(CN[C@H]1CCS(=O)(=O)C1)OCC(F)(F)F	95620255	VCXAYLPYCPQMCC-LURJTMIESA-N	275.248	-0.131	0	40	CBAB	
CCOC(=O)C(C(=O)OCC)=C1CS(=O)(=O)C1	196448676	DULSKZVTCXIRNH-UHFFFAOYSA-N	262.283	-0.162	0	40	CBAB	
O=C(NC[C@H](O)Cn1ccccc1=O)c1cnccn1	206888343	YPZQCVJFQULZCZ-JTQLQIEISA-N	274.280	-0.571	0	40	CBAB	
Cc1noc(C)c1CCC(=O)N1CCN(C)[C@@H](C(N)=O)C1	257312207	UMWHYSBBZLVTLL-GFCCVEGCSA-N	294.355	-0.148	0	40	CBAB	
COc1ncccc1C(=O)N1CCO[C@@](C)(C(N)=O)C1	257325856	WUSZVIKFIXOHKX-CYBMUJFWSA-N	279.296	-0.193	0	40	CBAB	
O=C(O)[C@@H]1COCCN1C(=O)c1ccc2nncn2c1	262450372	HFQFPMXZHUMIPB-VIFPVBQESA-N	276.252	-0.345	0	40	CBAB	
CC(C)C(=O)N1CCO[C@@]2(COCC(=O)N(C)C2)C1	2037984298	WRHNPXGQSUMLKL-CYBMUJFWSA-N	270.329	-0.271	0	40	CBAB	
O=C(O)[C@H](CO)NS(=O)(=O)c1ccc(F)cc1	91140	SKHNUHDOTJKEAO-QMMMGPOBSA-N	263.246	-0.451	0	40	CBAB	
COc1ccn([C@@H]2OCC[C@H](OC(C)=O)[C@H]2O)c(=O)n1	5554338	BTHRLRYCCNVHDS-JMJZKYOTSA-N	284.268	-0.537	0	40	CBAB	
O=C(NC[C@H](O)CO)[C@H]1CCCN(c2ncccn2)C1	9546939	VXCFTKSWDRWDJU-QWRGUYRKSA-N	280.328	-0.838	0	40	CBAB	
Cc1cc(=O)nc2sc(N3CCNCC3)nn12	12505628	YWURWYHGWMFFAC-UHFFFAOYSA-N	251.315	-0.131	0	40	CBAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1=O)c1ccncc1	13143745	NVCGMWMNCPYAHY-VLEAKVRGSA-N	285.259	-0.335	0	40	CBAB	
C[C@@]1(N2CCOCC2)C[C@]2(O)C(=[N+]1[O-])CCc1nonc12	19320493	HCRTYOPGOIYNCG-STQMWFEESA-N	294.311	-0.393	0	40	CBAB	
CCOC(=O)C(NS(C)(=O)=O)C(=O)OCC	35250689	HSSFRIVDLKBXLS-UHFFFAOYSA-N	253.276	-0.970	0	40	CBAB	in-vitro
CNC(=O)c1cccc(S(=O)(=O)NCCOC)c1	44908410	AWULELDHWPEQPN-UHFFFAOYSA-N	272.326	-0.029	0	40	CBAB	
CC(C)CN1C[C@H](C(=O)NCCN2CCOCC2)CC1=O	45882314	KUPKKUKNTQLHJL-CYBMUJFWSA-N	297.399	-0.061	0	40	CBAB	
CC[C@H](C)C(=O)NCC(=O)N[C@@H]1CCCCNC1=O	48966026	QSOXCAMGUVNEJG-VHSXEESVSA-N	269.345	-0.066	0	40	CBAB	
Cc1nn(C)cc1[C@H](C)NS(=O)(=O)N1CCOCC1	69125688	DPNZTGZFSUYHHU-JTQLQIEISA-N	288.373	-0.044	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(C)=O)CCN1C(=O)c1cscn1	72361515	FJYXMKJZMZGOPS-JTQLQIEISA-N	296.352	-0.438	0	40	CBAB	
NS(=O)(=O)c1cccnc1N1CCC[C@@H](CO)C1	78524679	BIRKKMJWVWTXAE-SECBINFHSA-N	271.342	-0.062	0	40	CBAB	
CCCCN(CCCO)C(=O)CN(C)S(C)(=O)=O	95461595	WXHFZEKSCLWBIT-UHFFFAOYSA-N	280.390	-0.111	0	40	CBAB	
CC(=O)N1CC(=O)N(c2cnn(C)c2)C[C@]12CCNC2	96238083	LVJGYJAMJNITII-CYBMUJFWSA-N	277.328	-0.653	0	40	CBAB	
N[C@@H]1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1	96517434	CGGOBVMJECDMOI-SSDOTTSWSA-N	283.309	-0.157	0	40	CBAB	
NC(=O)[C@@H]1CN(C(=O)C2(N)CCCCC2)CCO1	97228786	IWCBARUHGHXNCX-VIFPVBQESA-N	255.318	-0.639	0	40	CBAB	
COc1cc([C@H]2NN(C)[C@@H]3C(=O)NC(=O)[C@@H]23)ccc1O	170621065	YESOTUQPHJKVKE-AXFHLTTASA-N	277.280	-0.467	0	40	CBAB	
NCCC(=O)N1C[C@@H](O)[C@H](Oc2ccc(C(=O)O)cc2)C1	257230547	GCUQGHGWJJIFGG-VXGBXAGGSA-N	294.307	-0.316	0	40	CBAB	
Cc1nc(CN2CCO[C@H](C(=O)NC3CC3)C2)no1	1889077226	QEFZCLWZVCNLBR-JTQLQIEISA-N	266.301	-0.143	0	40	CBAB	
CC(=O)N1CCN(C(C)=O)N(C(C)=O)CCN1C(C)=O	1564228	GSWJJKIPBAIIAQ-UHFFFAOYSA-N	284.316	-0.776	0	40	CBAB	
OC[C@@H](O)[C@H](O)[C@@H](O)c1cnc2ccccc2n1	4205662	JNOHSLKLTQNYAD-WOPDTQHZSA-N	250.254	-0.623	0	40	CBAB	in-vitro
CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1	13694481	DYIKSDROIQMTAK-UHFFFAOYSA-N	295.387	-0.212	0	40	CBAB	
Cc1nnc(SCC(=O)N2CCN(C)CC2)n1N	28324368	TZNSFAWOQXNOAP-UHFFFAOYSA-N	270.362	-0.834	0	40	CBAB	
CCC(=O)N(CCC(=O)OC)[C@H]1CCS(=O)(=O)C1	32641507	LABWGLOUWZRXIC-VIFPVBQESA-N	277.342	-0.025	0	40	CBAB	
CN(C)C(=O)C1CCN(S(=O)(=O)c2cn[nH]c2)CC1	37840313	VKKOTEBZSJMDFK-UHFFFAOYSA-N	286.357	-0.101	0	40	CBAB	
CCN(CCC(=O)O)C(=O)[C@@H]1CCCN1S(C)(=O)=O	38022437	FGJLMWXRJCZDMM-VIFPVBQESA-N	292.357	-0.266	0	40	CBAB	
C[C@@H](C(=O)NCCNc1ncccn1)n1cncn1	47104773	BFVIOEOQFBJXRM-VIFPVBQESA-N	261.289	-0.143	0	40	CBAB	
CS(=O)(=O)N1CCC[C@H]1c1cc(=O)[nH]c(N)n1	72357118	MLTZOFURTCUKOI-ZETCQYMHSA-N	258.303	-0.551	0	40	CBAB	
CNS(=O)(=O)c1ccc(C(=O)NCCNC(C)=O)o1	89962700	KJXKJMWYRYKIFP-UHFFFAOYSA-N	289.313	-0.946	0	40	CBAB	
CC1(C)OC[C@@H](CNC(=O)N[C@H]2CCS(=O)(=O)C2)O1	95444209	BXUXSFNCNBMRTM-DTWKUNHWSA-N	292.357	-0.376	0	40	CBAB	
CCOC(=O)c1cn(CC2(O)CCNCC2)nn1	96530288	YKYAFSDOFJSPOG-UHFFFAOYSA-N	254.290	-0.431	0	40	CBAB	
COc1ccccc1CC(=O)N1CCN[C@@H](C(N)=O)C1	257222011	DRNIUJKTSBJJIK-LLVKDONJSA-N	277.324	-0.477	0	40	CBAB	
COCC(=O)N[C@@H]1CN(c2nc(C)cc(C)n2)C[C@H]1O	257334198	YEZOWZGQYRNTBV-GHMZBOCLSA-N	280.328	-0.594	0	40	CBAB	
CC(C)C[C@H](NC(=O)[C@H](C)O)C(=O)O[C@@H](C)C(=O)O	2060999859	GNIAAKBJZHWCRX-CIUDSAMLSA-N	275.301	-0.086	0	40	CBAB	
CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)[C@@H](C)O	899362	SFVVQRJOGUKCEG-OPQSFPLASA-N	299.367	-0.327	0	40	CBAB	biogenic,in-vitro
COC(=O)Cc1cc(=O)[nH]c(S[C@H]2CCOC2=O)n1	5117976	NFOGQJLGCXIWLT-ZETCQYMHSA-N	284.293	-0.107	0	40	CBAB	
O=C(O)[C@H]1CS(=O)(=O)CN1C(=O)c1ccccc1	11920069	UNMXUCJNXICONF-SECBINFHSA-N	269.278	-0.032	0	40	CBAB	
CCN1CCN(c2nc(C)c(CC(=O)OC)c(=O)[nH]2)CC1	13639787	CZQNWDGAZZWCAA-UHFFFAOYSA-N	294.355	-0.064	0	40	CBAB	
COc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)O)cc1	19074359	NUGMDZCFJLZWGK-VIFPVBQESA-N	266.253	-0.246	0	40	CBAB	
COc1cc(CNc2nnnn2C)ccc1OCC(N)=O	22112066	ZKSKYEGHHJNFJW-UHFFFAOYSA-N	292.299	-0.305	0	40	CBAB	
CN(CCCC(=O)O)C(=O)[C@@H]1CCCN1S(C)(=O)=O	36980407	GRODTTYIFKCLCL-VIFPVBQESA-N	292.357	-0.266	0	40	CBAB	
C[C@@H](CN1CCOCC1)NC(=O)c1cnccn1	44940349	JLKWXCDQZLDKCG-JTQLQIEISA-N	250.302	-0.073	0	40	CBAB	
CS(=O)(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCCO2)C1	44955657	XUSSGYDIXGWJTB-QWRGUYRKSA-N	290.385	-0.047	0	40	CBAB	
CCN(C(=O)CN1C[C@@H](O)C[C@@H]1C(N)=O)c1ccccc1	65488743	QQOKZLSKRAHOFF-QWHCGFSZSA-N	291.351	-0.040	0	40	CBAB	
CC(=O)N1CCN(CCNC(=O)c2ccc(=O)[nH]c2)CC1	89954516	YWLZAHMJUSPBRE-UHFFFAOYSA-N	292.339	-0.731	0	40	CBAB	
CN(C)C(=O)CN1C[C@H]2CCNCC[C@H]2S1(=O)=O	96263777	BDMVCOOAHIOBCI-NXEZZACHSA-N	275.374	-0.912	0	40	CBAB	
C[C@@]1(O)CC2(CCNCC2)OC[C@H]1n1ccc(N)nc1=O	257210429	BUNVWRHPKNOOSQ-ZWNOBZJWSA-N	294.355	-0.340	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2cnco2)CCN1C(C)C	257324333	WOERSRLLSTWOQR-SNVBAGLBSA-N	280.328	-0.045	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cncnc2C)[C@@H]1O	585286669	OBCMSTQTUURNRI-UTUOFQBUSA-N	281.312	-0.368	0	40	CBAB	
CO[C@@H]1CNC[C@@H]1NC(=O)CCc1cnn(C)c1C	1548448161	PAYZBVGYNIUQBE-NWDGAFQWSA-N	266.345	-0.236	0	40	CBAB	
OC[C@H]1O[C@H](Oc2ccccc2Cl)[C@@H](O)[C@H](O)[C@H]1O	972912	XVRYBMZGZZIPJY-LVEVGFFFSA-N	290.699	-0.481	0	40	CBAB	
COc1cc2c(cc1OC)[C@@](O)(C(=O)NC(N)=O)C(=O)N2	1509587	IBXYPPWMQWZHQW-LBPRGKRZSA-N	295.251	-0.962	0	40	CBAB	
CCCCOC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C	3132723	YDLXQDFWZWZKIA-UHFFFAOYSA-N	280.284	-0.233	0	40	CBAB	
CCOC(=O)c1cc([C@@H](O)[C@@H](O)[C@H](O)CO)oc1C	4409187	ZSOHALOBQAWWQK-DVVUODLYSA-N	274.269	-0.488	0	40	CBAB	
NC(=O)CNC(=O)N[C@@H](Cc1ccccc1)C(=O)O	6575200	GWUWERCHPUKUMP-VIFPVBQESA-N	265.269	-0.533	0	40	CBAB	
CCOC(=O)CN(C)Cc1nc2c(cnn2C)c(=O)[nH]1	65428591	YILUWBATAKXSMN-UHFFFAOYSA-N	279.300	-0.349	0	40	CBAB	
CCO[C@H](C)C(=O)N1CCC(NS(C)(=O)=O)CC1	65452622	UOLAEMVCHWLULV-SECBINFHSA-N	278.374	-0.048	0	40	CBAB	
Cc1cnc(CNC[C@@]2(O)CNCCOC2)cn1	77406877	SJBSZLYVRSXMLE-LBPRGKRZSA-N	252.318	-0.774	0	40	CBAB	
NC1CCN(S(=O)(=O)NCC(F)(F)F)CC1	95942470	RJQKHWRRMANKAX-UHFFFAOYSA-N	261.269	-0.194	0	40	CBAB	
C/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	197361742	ZEBMIDMKSMCBNW-ZULIBDNHSA-N	296.319	-0.102	0	40	CBAB	biogenic,in-vitro
CCOC(=O)N(CCO)CCN[C@H]1CCS(=O)(=O)C1	217355749	GSNUUTPRHBLKAS-JTQLQIEISA-N	294.373	-0.786	0	40	CBAB	
O=C(O)C[C@H](NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)C(=O)O	247411591	PKWZMTHRJLLUGJ-JPVWNNTFSA-N	297.263	-0.447	0	40	CBAB	
Cc1ccc(S(=O)(=O)N2CC(=O)NC(=O)C2)cc1	134966	ZODNKYZBBHKZHE-UHFFFAOYSA-N	268.294	-0.358	0	40	CBAB	
NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1	1569739	QWKXKQOEFDFKMB-NWDGAFQWSA-N	261.325	-0.049	0	40	CBAB	
CC(C)OC[C@H](O)Cn1cnc2c1c(=O)[nH]c(=O)n2C	4317890	HQJPITOVEHCTLO-MRVPVSSYSA-N	282.300	-0.791	0	40	CBAB	
O=C(O)Cn1c(=O)[nH]c2cc3c(cc2c1=O)OCO3	4370957	CBFNUGMBMNOZPQ-UHFFFAOYSA-N	264.193	-0.497	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)O	7784509	LNPJLJXTMBERAA-UHFFFAOYSA-N	274.298	-0.256	0	40	CBAB	
CCn1c(=O)n(CC(=O)NCCOC)c2cccnc21	12222293	MUQYPMWDNZNCHK-UHFFFAOYSA-N	278.312	-0.020	0	40	CBAB	
O=C(Cn1cncn1)NCCCN1CCOCC1	20388302	UOBVPDIEKJVGQU-UHFFFAOYSA-N	253.306	-0.883	0	40	CBAB	
COCCN1CCN(CCN2C(=O)NC(C)(C)C2=O)CC1	45736317	BURMQBOSSGJTHU-UHFFFAOYSA-N	298.387	-0.419	0	40	CBAB	
CNC(=O)C(=O)NCC1CCN(c2cnccn2)CC1	70898059	UCMBYAACCDJRCD-UHFFFAOYSA-N	277.328	-0.445	0	40	CBAB	
CC(C)[C@@H](O)CNS(=O)(=O)C[C@@H]1CCOC1	71921001	YQOGVMPGPKPBMX-ZJUUUORDSA-N	251.348	-0.041	0	40	CBAB	
Cc1nn(C)c(C)c1[C@H](C)NC(=O)C[C@@H]1NC(=O)NC1=O	97985451	QZNILDRRYHYOND-RCOVLWMOSA-N	293.327	-0.188	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2cccc(N(C)C)c2)CCN1	257256932	KNLBNSASYXCJCR-CYBMUJFWSA-N	290.367	-0.087	0	40	CBAB	
COc1ccccc1NC(=O)C(=O)NC[C@@]1(O)CCOC1	339149885	SHQQYPQQUNFQLQ-AWEZNQCLSA-N	294.307	-0.099	0	40	CBAB	
COc1cc(OC)nc(N2CCC[C@@H]2C(N)=O)n1	1889070763	JKBKTTHNKVVCET-SSDOTTSWSA-N	252.274	-0.052	0	40	CBAB	
COC(=O)CON1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	389892	OHJNPBBJXUMQIY-OXMRFTEPSA-N	251.238	-0.102	0	40	CBAB	
NC(=O)CSc1nnc(SCC(N)=O)s1	1737523	WOUHQSCEECGNEU-UHFFFAOYSA-N	264.357	-0.307	0	40	CBAB	
O=C(COC(=O)C1=NNC(=O)CC1)NCc1ccco1	4349000	PRTLMLJIWYJKQR-UHFFFAOYSA-N	279.252	-0.295	0	40	CBAB	
COC(=O)CC1(C)[C@H](O)[C@@H]2OC(C)(C)O[C@H]2[C@@H]1O	8653376	ILLJVUJXXFJHOX-OQQZPARHSA-N	260.286	-0.189	0	40	CBAB	
CCCn1nc(C(=O)N2CCC(C(N)=O)CC2)ccc1=O	11782017	BAFCDGQSOIHVAM-UHFFFAOYSA-N	292.339	-0.009	0	40	CBAB	
C[C@@H](Cn1cncn1)NC(=O)CN1CCOCC1	19457940	GJQPFORUORRPJO-JTQLQIEISA-N	253.306	-0.885	0	40	CBAB	
CN(CC(=O)NCc1ccncc1)S(C)(=O)=O	22606440	LLBUCAVGFTZXIQ-UHFFFAOYSA-N	257.315	-0.411	0	40	CBAB	
C[C@H](Cn1cccn1)NC(=O)C1=NN(C)C(=O)CC1	31396490	RNADPOXMWORVNX-SECBINFHSA-N	263.301	-0.004	0	40	CBAB	
CN1C[C@H](C(=O)N[C@@]2(C(=O)O)CCSC2)CC1=O	43510194	NCGYDATZCMMOJO-HQJQHLMTSA-N	272.326	-0.459	0	40	CBAB	
COCCn1nc(C(=O)N2CCOC[C@@H]2C)ccc1=O	44915493	MOJILXSCOVXMFF-JTQLQIEISA-N	281.312	-0.249	0	40	CBAB	
CCN1CCN(C(=O)c2ccc(=O)n(CCOC)n2)CC1	52586687	ZTMKDNOYAXDFDY-UHFFFAOYSA-N	294.355	-0.333	0	40	CBAB	
CN(CC(N)=O)C(=O)c1cnn(-c2ccccc2)n1	60565249	SKGREOFXEUUGDS-UHFFFAOYSA-N	259.269	-0.175	0	40	CBAB	
CCNC(=O)CN1CCN([C@H]2C[C@H](C)OC2=O)CC1	71852582	SGKDCOXGEOXTGW-QWRGUYRKSA-N	269.345	-0.556	0	40	CBAB	
O=c1[nH]c2ccc(S(=O)(=O)N3CCNCC3)cc2o1	76485618	ZMBJHLZZZCLZMD-UHFFFAOYSA-N	283.309	-0.285	0	40	CBAB	
CC(=O)c1cn(Cc2cnc(C)cn2)c(=O)n(C)c1=O	89702260	QRONJTLFMQPKFT-UHFFFAOYSA-N	274.280	-0.104	0	40	CBAB	
CCOC(=O)Cn1c(=O)n(CCOC)s/c1=N\C	103693365	NKZVTDYUQXQHTC-LUAWRHEFSA-N	275.330	-0.549	0	40	CBAB	
CO[C@H](C)CS(=O)(=O)N[C@H](C)C(=O)N1CCOCC1	252487667	HZGNHAXAXNRWDP-NXEZZACHSA-N	294.373	-0.812	0	40	CBAB	
O=C(c1cccnc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257236189	HBCWOYAHPLZESL-CHWSQXEVSA-N	277.324	-0.401	0	40	CBAB	
CC(=O)N1C[C@H]2OC[C@@H](CNS(=O)(=O)C3CC3)[C@H]2C1	306141827	WHKFBJBWFHVCFM-YUSALJHKSA-N	288.369	-0.439	0	40	CBAB	
CN(C)C[C@]12COC[C@H]1CN(C(=O)Cc1ccn(C)n1)C2	585108284	OTWLZYRUTOBNIX-DOMZBBRYSA-N	292.383	-0.001	0	40	CBAB	
COc1ccc(C(=O)NCC(=O)NCCO)cc1	2508504	BAPHZJBZBMQNNM-UHFFFAOYSA-N	252.270	-0.467	0	40	CBAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](N)[C@H]2SC1	4294770	HSHGZXNAXBPPDL-IMTBSYHQSA-N	272.282	-0.869	0	40	CBAB	biogenic
CSc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1	5046529	HCCOXCDCIWQBMD-VQVTYTSYSA-N	297.340	-0.229	0	40	CBAB	
Cn1ncc2c(NCCS(C)(=O)=O)ncnc21	37750841	ZPVOQNKIJWHOFP-UHFFFAOYSA-N	255.303	-0.180	0	40	CBAB	
CN(CC(=O)N[C@H]1CCCCNC1=O)Cc1cnn(C)c1	46037649	UZLFHSUULJRPJX-LBPRGKRZSA-N	293.371	-0.363	0	40	CBAB	
Cn1ccc(CN2CCC[C@H](NS(C)(=O)=O)C2)cc1=O	52671851	MWKUDSJKPIJKPF-LBPRGKRZSA-N	299.396	-0.101	0	40	CBAB	
Cc1nn(C)cc1C(=O)N1CCN(C(C)C)[C@@H](C(N)=O)C1	72350963	IYSVIXUFVPWKHE-GFCCVEGCSA-N	293.371	-0.251	0	40	CBAB	
O=C1CC[C@H](C(=O)N2CCN(CC3CC3)CC2)N1	74884333	XFYGTPPGCWJARP-LLVKDONJSA-N	251.330	-0.181	0	40	CBAB	
COc1ccccc1CC(=O)N1CCNC[C@H]1C(N)=O	88661915	PMEJYWPETNAJCY-NSHDSACASA-N	277.324	-0.477	0	40	CBAB	
O=C(NC[C@@]1(O)CNCCOC1)c1ccccn1	257281906	ORKIPRAQZJZBLT-LBPRGKRZSA-N	251.286	-0.838	0	40	CBAB	
O=C1CO[C@H]2CCN(C(=O)c3ccon3)C[C@@H]2N1	257291420	QGWVEDZJCIAFND-IUCAKERBSA-N	251.242	-0.596	0	40	CBAB	
CN1C[C@@]2(COCC1=O)CN(C(=O)C1CC1)CCO2	2037983898	KCYSQPLAPMPUSU-ZDUSSCGKSA-N	268.313	-0.517	0	40	CBAB	
O=C1CC[C@@H](NC(=O)Cc2ccc(O)cc2)C(=O)N1	1624952	FCRKQAZMQDVASM-SNVBAGLBSA-N	262.265	-0.144	0	40	CBAB	
NC(=O)[C@H](Cc1ccc(O)cc1)N(CCO)CCO	6535735	CAAOTSFCYULVPT-LBPRGKRZSA-N	268.313	-0.925	0	40	CBAB	
COCCNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	12822338	ZGAFMQITJICTND-UHFFFAOYSA-N	292.295	-0.992	0	40	CBAB	
C[C@@H](CN1CCOCC1)NS(=O)(=O)c1cnn(C)c1	46035614	DWBYGFKCILNPAV-JTQLQIEISA-N	288.373	-0.581	0	40	CBAB	
CN1CCc2ncnc(N3CCO[C@H](C(N)=O)C3)c2C1	65466081	DDIHUBOEHKYOPL-NSHDSACASA-N	277.328	-0.845	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)NC[C@H](O)C2CC2)C[C@@H](C)O1	71304199	JMCSLDBWDSNHBH-KKZNHRDASA-N	278.374	-0.299	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)CN2CCCC2=O)CC1	72268882	NVIGJRNQFNYKJD-LBPRGKRZSA-N	283.372	-0.476	0	40	CBAB	
Cc1n[nH]c([C@H]2CN(C(=O)CCn3ccnn3)CCO2)n1	76045574	DVOHHVZSAOLPON-SNVBAGLBSA-N	291.315	-0.305	0	40	CBAB	
O=C(O)C12[C@@H]3C=C[C@@H](O3)C1(C(=O)O)[C@H]1C=C[C@H]2O1	100660847	OPAKOEREOQKBPV-ICLZPTHCSA-N	250.206	-0.197	0	40	CBAB	
O=C1[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1CCN1CCOCC1	104225441	ZWVVFZXPLQRADA-FIQHERPVSA-N	278.308	-0.743	0	40	CBAB	
Cc1nnnn1C[C@H](O)CN1C[C@H](C)O[C@@H](C)C1	252572163	YWMGLMLVLQISFA-ATZCPNFKSA-N	255.322	-0.548	0	40	CBAB	
Nc1nonc1C(=O)OCC(=O)N1CCCCC1	34240	DKJKEPFLXSGOMQ-UHFFFAOYSA-N	254.246	-0.179	0	40	CBAB	
O=C(NCCO)c1c(O)n2c3c(cccc3c1=O)CC2	2114864	JRLYPQUEAVPTBM-UHFFFAOYSA-N	274.276	-0.015	0	40	CBAB	
O=C(NCc1ccccn1)C(=O)NC[C@H]1CCCO1	4797593	GTDQERHDZLGSIW-LLVKDONJSA-N	263.297	-0.007	0	40	CBAB	
Nc1nc(Cl)nc(N2CCN(CCO)CC2)n1	42783612	FATTULMSCULBKH-UHFFFAOYSA-N	258.713	-0.779	0	40	CBAB	
CS(=O)(=O)N1CCc2ncc(Cn3cccn3)n2CC1	96196973	RRTDUJZVRLPYOZ-UHFFFAOYSA-N	295.368	-0.054	0	40	CBAB	
OC[C@@H]1O[C@H](OC2CCCCC2)[C@H](O)[C@H](O)[C@@H]1O	104182748	PUEQSGBQJWWOQJ-KQSJRHEJSA-N	262.302	-0.864	0	40	CBAB	
O=C1CC[C@H](N2C(=O)[C@@H]3CCCC[C@H]3C2=O)C(=O)N1	105337322	IWKLKPPKVNKYPD-HLTSFMKQSA-N	264.281	-0.033	0	40	CBAB	
COC[C@]1(CNC(=O)c2cnccn2)C[C@H](O)[C@H](O)C1	107283883	FGVGENYCZRURPO-PJXYFTJBSA-N	281.312	-0.645	0	40	CBAB	biogenic,in-vitro
COc1nc(CNC(=O)C2CC2)nc(N2CCOCC2)n1	575604355	XFLGHDIENUZUDI-UHFFFAOYSA-N	293.327	-0.257	0	40	CBAB	
CCS(=O)(=O)NCc1nc(N(C)C)nc(N(C)C)n1	575608477	UXBBYDRBIJKQGP-UHFFFAOYSA-N	288.377	-0.557	0	40	CBAB	
CO[C@H]1OC[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4946083	ZLVZLOLSENVJJX-KKOKHZNYSA-N	289.284	-0.643	0	40	CBAB	
CC1(C)O[C@H]2CO[C@H](c3[nH]nc4c(O)nc(=O)[nH]c34)[C@@H]2O1	4983325	FWAKSJVYBQFFSX-GFEROQDTSA-N	294.267	-0.057	0	40	CBAB	in-vitro
CC(=O)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO	5119365	IRFKBRPHBYCMQU-KXUCPTDWSA-N	284.268	-0.943	0	40	CBAB	biogenic,in-vitro
Nc1nnc(SCC(=O)N2CCNC2=O)s1	5636488	GYSLXHFBDUVAQB-UHFFFAOYSA-N	259.316	-0.236	0	40	CBAB	
OC[C@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@@H]1O	12958425	XHRJGHCQQPETRH-KMPDEGCQSA-N	286.675	-0.909	0	40	CBAB	
CC1CCN(C(=O)Cn2cnc3c(nnn3C)c2=O)CC1	13531106	MIADYZYIXAZCQK-UHFFFAOYSA-N	290.327	-0.217	0	40	CBAB	
Cc1cc(SC(C(N)=O)C(N)=O)nc(=S)[nH]1	16283634	LVCUERULOTZQGG-UHFFFAOYSA-N	258.328	-0.121	0	40	CBAB	
CCOC(=O)/C=C(\C(=O)OCC)n1ccc(=O)[nH]c1=O	16958833	XYMMVIVREVUTSP-BQYQJAHWSA-N	282.252	-0.496	0	40	CBAB	
CCn1cc(NC(=O)/C=C\C(=O)O)c(C(N)=O)n1	36611004	DKXSEOHDMQFVQF-ARJAWSKDSA-N	252.230	-0.419	0	40	CBAB	
C[C@H](O)COCCOCCOCCOC[C@@H](C)O	39242626	FWSQTYSSARGHQF-TXEJJXNPSA-N	266.334	-0.186	0	40	CBAB	
COCCn1cc(N2C[C@H](C(=O)O)CC2=O)cn1	49540777	JMMZQBSVBGRQNI-MRVPVSSYSA-N	253.258	-0.033	0	40	CBAB	
CN(C)C(=O)[C@H]1CNCCN(C2CCOCC2)C1	72344444	IFLRQXYDOZEUMC-NSHDSACASA-N	255.362	-0.225	0	40	CBAB	
COCCN1C[C@H]2CN(S(C)(=O)=O)CCN2C1=O	77266398	JJYVYQBXMCYCQO-VIFPVBQESA-N	277.346	-0.986	0	40	CBAB	biogenic,in-vitro
CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(N)CO	242495138	FWHPYDQFHGEZJF-QJPTWQEYSA-N	285.321	-0.385	0	40	CBAB	
CC(C)CN(C(=O)c1cn(C)cn1)[C@@H]1COC[C@@H](O)[C@H]1O	585285995	GWTDZIPIZISXEJ-UPJWGTAASA-N	297.355	-0.361	0	40	CBAB	
CC(C)N1CCO[C@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]21	1565547535	JVPAKXVJVKCMRU-QWRGUYRKSA-N	279.344	-0.251	0	40	CBAB	
CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO	1885477	SAKDFXPVSBCVJZ-UHFFFAOYSA-N	267.289	-0.763	0	40	CBAB	
CC(=O)c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4091967	QRLWYCSOVKUMIF-ZSLBOAEBSA-N	297.307	-0.899	0	40	CBAB	
O=C1CN([C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CCN1	14197162	XIVNKBFDCTZCIM-LLVKDONJSA-N	291.282	-0.111	0	40	CBAB	
C[C@H](OC(=O)CCn1nnc2ccccc2c1=O)C(N)=O	31641413	XLNQDTHXOGYANB-QMMMGPOBSA-N	290.279	-0.401	0	40	CBAB	
CN(C)C(=O)N1CCN(C(=O)[C@@H]2CCCCN2)CC1	37819368	VETUDHGOOHZZCI-NSHDSACASA-N	268.361	-0.046	0	40	CBAB	
CN(C)C(=O)N1CCN(CC(=O)NC[C@@H]2CCCO2)CC1	40513735	RFYKCDNWUCFLAK-LBPRGKRZSA-N	298.387	-0.419	0	40	CBAB	
Cn1cc(S(=O)(=O)N[C@H]2CCCNC2)cc1C(N)=O	71397331	YHXVLQZIEIWIOP-QMMMGPOBSA-N	286.357	-0.846	0	40	CBAB	
O=C(O)Cn1nc(N2CCSCC2)ccc1=O	72323976	PYXXJUUOUZZGJW-UHFFFAOYSA-N	255.299	-0.119	0	40	CBAB	
CC(=O)N(C)CC(=O)Nc1cnc(N(C)C)nc1	85555662	MBLJTHCUAAQBOA-UHFFFAOYSA-N	251.290	-0.041	0	40	CBAB	
O=C(NC[C@@H]1CC[C@@H]2NCCO[C@@H]12)c1cnccn1	247524988	YXTUSBFUPBNILY-NHCYSSNCSA-N	262.313	-0.027	0	40	CBAB	
CC(=O)N[C@H]1CCN(C(=O)/C=C/CN(C)C)CC[C@@H]1O	585290102	SAHFDVLFDVLKIO-WWKJKZQJSA-N	283.372	-0.408	0	40	CBAB	
Nc1nc(O)c(CCCCC(=O)NCC(=O)O)c(O)n1	5494305	BWIHLEXWTQVRBX-UHFFFAOYSA-N	284.272	-0.616	0	40	CBAB	
Cc1ccc(-c2nnn(CC(=O)OCC(N)=O)n2)cc1	7711245	GXJXTPIXMDUNSX-UHFFFAOYSA-N	275.268	-0.323	0	40	CBAB	
CC[C@H](C(=O)O)N1C(=O)N[C@@H]2[C@H]1N(C)C(=O)N2C	12418520	WCZAJXBDDXKDGX-VQVTYTSYSA-N	256.262	-0.476	0	40	CBAB	
COC(=O)CNC(=O)c1cc(F)ccc1-n1cnnn1	20745409	GNEVXMKYOXMMMS-UHFFFAOYSA-N	279.231	-0.296	0	40	CBAB	
Cn1ccc(C(=O)N[C@H]2CCCCNC2=O)cc1=O	40521909	XEDRYGVISFNYOJ-JTQLQIEISA-N	263.297	-0.216	0	40	CBAB	
CNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCOC2)o1	41365885	WAFHPKFOOOODET-QMMMGPOBSA-N	288.325	-0.046	0	40	CBAB	
CS(=O)(=O)NC[C@@H]1CCCN(C(=O)[C@H]2CCCO2)C1	44955664	XUSSGYDIXGWJTB-WDEREUQCSA-N	290.385	-0.047	0	40	CBAB	
O=S1(=O)CC[C@H](CNC[C@H]2CNc3ccnn3C2)C1	58325216	RXDZSQSJSNFFDU-MNOVXSKESA-N	284.385	-0.051	0	40	CBAB	
CCS(=O)(=O)N1CCN(C[C@H](O)C2CC2)CC1	85466963	MVIQASKZBLULPF-NSHDSACASA-N	262.375	-0.275	0	40	CBAB	
NCCc1nc(C(=O)N2CCNC(=O)C2)cs1	90946151	GXMQVZNXSHQVJR-UHFFFAOYSA-N	254.315	-0.784	0	40	CBAB	
Cc1csc2c(=O)n(CC(=O)NCC(=O)O)cnc12	574072603	YGYMWCDMNHGPRD-UHFFFAOYSA-N	281.293	-0.033	0	40	CBAB	
CS(=O)(=O)N1C[C@@H]2CN(C(=O)C3(F)CC3)C[C@H](C1)O2	585110036	WBAYKMCWRANBGS-DTORHVGOSA-N	292.332	-0.640	0	40	CBAB	
Cc1nc[nH]c1CN1CCOC[C@](O)(CC(=O)N(C)C)C1	585278272	AZPHWICPCQGFRX-AWEZNQCLSA-N	296.371	-0.240	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)Cc2ccnn2C)[C@@H]1O	585290951	JIBACLDCUKVMER-UTUOFQBUSA-N	255.318	-0.373	0	40	CBAB	
COC(=O)CN(C#N)c1nc(OC)nc(N(C)C)n1	246555	HQNSDNQQUVTAHW-UHFFFAOYSA-N	266.261	-0.593	0	40	CBAB	aggregator
NC[C@H](O)COCC1CCC(COC[C@H](O)CN)CC1	26895266	BZXOASFTMQHWBY-LLZFXZEUSA-N	290.404	-0.535	0	40	CBAB	
CN1CCN(S(=O)(=O)c2ccc(NN)nc2)CC1	34863324	LIVHBFWELMRSAR-UHFFFAOYSA-N	271.346	-0.697	0	40	CBAB	
CNc1ncc(CNCCN2CCOCC2)cn1	62718397	PJPHJKJGOVCYDI-UHFFFAOYSA-N	251.334	-0.060	0	40	CBAB	
C[C@@H](O)CN1CCN(C(=O)COCC2CC2)CC1	69870662	QVNMZKJNOYCGJW-LLVKDONJSA-N	256.346	-0.062	0	40	CBAB	
NC(=O)CN1CCN(C(=O)COC2CCCCC2)CC1	71821472	GOTUHULNWNMROP-UHFFFAOYSA-N	283.372	-0.035	0	40	CBAB	
COC(=O)[C@H](O)[C@@H]1CCCN(C(=O)CN(C)C2CC2)C1	107593207	QNKRFERNNQJIAF-ZWNOBZJWSA-N	284.356	-0.147	0	40	CBAB	
Cn1nccc1C(=O)N1CC[C@@](O)(CN2CCOCC2)C1	257309133	TZRLZULUAIQDAW-CQSZACIVSA-N	294.355	-0.671	0	40	CBAB	
COCC(=O)N1C[C@@H]2Oc3ncccc3C(=O)N(C)[C@@H]2C1	514290225	WAHKFGMOCQRLQP-MNOVXSKESA-N	291.307	-0.228	0	40	CBAB	biogenic,in-vitro
CC(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)C(C)C)CCO1	681944081	SIFALXLKVRHAOQ-NSHDSACASA-N	286.328	-0.197	0	40	CBAB	
CC(=O)N[C@H]1CC2(CCN(C3COC3)CC2)OC[C@]1(C)O	1615120397	KSSBWXACHNIOIC-KBPBESRZSA-N	298.383	-0.104	0	40	CBAB	
C[C@@H](CN1C(=O)COC1=S)N1C(=O)COC1=S	2154233	DFDWPGXSBIQBPB-YFKPBYRVSA-N	274.323	-0.338	0	40	CBAB	
COc1cccc(OC[C@H](O)CN(CCO)CCO)c1	2451808	AFQHMCVOGDRQSX-GFCCVEGCSA-N	285.340	-0.279	0	40	CBAB	
CC1(C)O[C@H]2O[C@@H](CO)[C@H](NC(=O)C(F)(F)F)[C@H]2O1	4983966	KQVNKVHOTHUJCR-VWDOSNQTSA-N	285.218	-0.098	0	40	CBAB	
COC[C@@H](C)NC(=O)Cn1nnn(-c2ccccc2)c1=O	9722139	UPMRTSAAJDGDIO-SNVBAGLBSA-N	291.311	-0.420	0	40	CBAB	
NC(=O)C[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)O	22148124	SCKUFKNEHMVDFQ-QMMMGPOBSA-N	290.272	-0.567	0	40	CBAB	in-vitro
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1ccc(O)nn1	44457105	PJYKJJJIRHRFJV-ZETCQYMHSA-N	271.298	-0.653	0	40	CBAB	
NC(=O)CN1CCC(NC(=O)c2ccc[nH]c2=O)CC1	48286450	UKNMNGWALAOGQS-UHFFFAOYSA-N	278.312	-0.946	0	40	CBAB	
C[C@@H]1C[C@@H]1C(=O)NCCC(=O)NCC(=O)Nc1cn[nH]c1	51413683	ZKXCWMWTHAXMKF-SCZZXKLOSA-N	293.327	-0.373	0	40	CBAB	
OC[C@@H]1CCCN1CC1(CN2CCC[C@H]2CO)COC1	78876310	FFJVNPDOYHSXSC-KBPBESRZSA-N	284.400	-0.084	0	40	CBAB	
COc1nn(C)cc1C(=O)N1CCOC[C@@H]1CO	85469626	SYYHVXOQYCJEEP-QMMMGPOBSA-N	255.274	-0.738	0	40	CBAB	
CCn1nnc2c(N3CC(C(=O)N(C)OC)C3)ncnc21	96096807	RYHNMNGYCYVLAZ-UHFFFAOYSA-N	291.315	-0.303	0	40	CBAB	
CC(C)(C)OC(=O)N1CCN2[C@@H](CNS2(=O)=O)C1	96300536	AUGMRHOXYQBPGE-QMMMGPOBSA-N	277.346	-0.244	0	40	CBAB	
C[C@H]1CCCN(C(=O)CS(=O)(=O)CC(=O)O)C1	96509666	IEBIEOGWYFACCG-QMMMGPOBSA-N	263.315	-0.256	0	40	CBAB	
CCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)C1(N)CCCC1	643586295	VYBVRJGUHYAYIS-UTUOFQBUSA-N	286.372	-0.525	0	40	CBAB	
CC(=O)Cn1c(Cl)nc2c(=O)n(C)c(=O)n(C)c21	350427	NHHLTJQEXRYNJV-UHFFFAOYSA-N	270.676	-0.324	0	40	CBAB	
O=C(CN1C(=O)N[C@@H]2NC(=O)N[C@H]21)NC1CCCCC1	539983	ZXZXAGIWPBAOER-UWVGGRQHSA-N	281.316	-0.575	0	40	CBAB	
COCCCNC(=O)C(=O)NCc1ccncc1	4116487	KMLOFJGJGQUQJH-UHFFFAOYSA-N	251.286	-0.150	0	40	CBAB	
CC(=O)OC[C@@H]1OCO[C@H]2[C@@H](COC(C)=O)OCO[C@H]12	4353267	DLKUXUOKMVCLLB-IWDIQUIJSA-N	290.268	-0.404	0	40	CBAB	
CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)O	19979178	IZHUFLUCAGEYOI-HLTSFMKQSA-N	292.357	-0.028	0	40	CBAB	
O=[N+]([O-])c1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	37692929	QVTCOCWVRMJMGH-QWRGUYRKSA-N	286.309	-0.158	0	40	CBAB	
O=C(O)CCC(=O)OCCOC(=O)CCC(=O)O	39208104	ZWKCNPROCBGDDD-UHFFFAOYSA-N	262.214	-0.198	0	40	CBAB	
CC(=O)N1CCOC[C@]2(C1)CN(C(=O)N(C)C)CCO2	96049926	QMCPYQNENYEUFL-ZDUSSCGKSA-N	285.344	-0.382	0	40	CBAB	
Cc1cc(C)nc(NC(N)=C2C(=O)NC(=O)NC2=O)n1	100122368	LRSADWFYVYGTMW-UHFFFAOYSA-N	276.256	-0.958	0	40	CBAB	
Cc1cnc(C(=O)N2CC[C@H](N3C(=O)COC3=O)C2)cn1	225702024	WOXVWHVRQOTYAW-VIFPVBQESA-N	290.279	-0.022	0	40	CBAB	
COc1cccc(C(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)c1F	585285713	RBJHHBVDQZGKIN-LNLATYFQSA-N	285.271	-0.315	0	40	CBAB	
CN1CCO[C@H]2CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]21	614582801	HFEIDLVWWHUMID-FPYNETTCSA-N	266.341	-0.190	0	40	CBAB	
NC(=O)CN1CCC[C@@H](C(=O)N2CCSCC2)C1	1889102656	CJEKZAAYDKBZTL-SNVBAGLBSA-N	271.386	-0.241	0	40	CBAB	
O=C(O)CCNC(=O)Cn1cnc2ccccc2c1=O	109909	OBOSBTNCBKMUSN-UHFFFAOYSA-N	275.264	-0.013	0	40	CBAB	
O=C(O)c1cccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)c1	1423416	RWLAXRPGVCESFG-UWVGGRQHSA-N	271.294	-0.045	0	40	CBAB	
Cc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1C	4010857	QUNVURUBSSMPMA-MQLXINIDSA-N	284.308	-0.518	0	40	CBAB	
COc1nc(NC(C)C)nc(N2C(N)=NC(=O)[C@@H]2C)n1	5954567	FURHBATUVPUWGU-LURJTMIESA-N	279.304	-0.250	0	40	CBAB	
Cc1cc(CN2CCN(S(=O)(=O)N(C)C)CC2)no1	27430181	YBOXUNVBBJWNMB-UHFFFAOYSA-N	288.373	-0.093	0	40	CBAB	
COC(=O)CN(C(=O)C(C)C)[C@@H]1CCS(=O)(=O)C1	32641279	GPQUEJRVSYNFPX-SECBINFHSA-N	277.342	-0.169	0	40	CBAB	
COC(=O)c1cc(NC(=O)C(=O)NCCCO)ccc1O	40288128	SOPLTYYJYKSJKW-UHFFFAOYSA-N	296.279	-0.384	0	40	CBAB	
COC[C@@H](C)N(C)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O	40555156	IAIYEWCKYPZEMN-VQCYPWCPSA-N	295.339	-0.410	0	40	CBAB	
CNC(=O)NCCS(=O)(=O)N1C[C@H](C)O[C@H](C)C1	42309758	OOTRXHSSGXPBOB-DTORHVGOSA-N	279.362	-0.646	0	40	CBAB	
Cc1cnn(C[C@H](C)NCc2cc(=O)n(C)c(=O)n2C)c1	69511347	BFTXWADTDVVZIK-NSHDSACASA-N	291.355	-0.233	0	40	CBAB	
O=C(Cn1nc2c(cc1=O)CCCC2)N1CCOCC1	71283036	ZVKHIYGJMIPPFU-UHFFFAOYSA-N	277.324	-0.019	0	40	CBAB	
CCn1nc(C)c(S(=O)(=O)NCC(=O)OC)c1C	72239119	IRWQWVBCXHRMEM-UHFFFAOYSA-N	275.330	-0.029	0	40	CBAB	
CN(C)S(=O)(=O)N1CCO[C@@H](c2ccncn2)C1	72381793	AUVDBXMXLIHWKL-SNVBAGLBSA-N	272.330	-0.344	0	40	CBAB	
Cn1cc(C(=O)C[C@@H]2CCCN2CC(N)=O)cn1	84317326	LYBUSDZQRJFLPT-JTQLQIEISA-N	250.302	-0.057	0	40	CBAB	
CN(C[C@@H]1CCCO1)C(=O)CC[C@@H]1NC(=O)NC1=O	97915181	HYRQRKVCSMHYMJ-IUCAKERBSA-N	269.301	-0.388	0	40	CBAB	
O=C(NC[C@@H]1CC[C@H]2NCCO[C@@H]12)c1ccnnc1	247526604	ZKNPCGIHNFWAOZ-WCQGTBRESA-N	262.313	-0.027	0	40	CBAB	
CN(C)C(=O)[C@H]1CN(C(=O)c2ccnn2C)CCN1C	257224949	FEBQUOQYXMOPEQ-LLVKDONJSA-N	279.344	-0.736	0	40	CBAB	
CC(C)c1nccn1CCC(=O)N[C@@H]1COC[C@@H](O)[C@H]1O	585286400	XVFQLMSJYCAVEL-WZRBSPASSA-N	297.355	-0.367	0	40	CBAB	
COCCN1C[C@@H]2CN(C(=O)C3CC(O)C3)C[C@@H]2C1=O	1565556186	YDKFTNCGJYIMFX-RSJDFQLWSA-N	282.340	-0.680	0	40	CBAB	
Cc1ncc2c(c1O)[C@@H](c1c(O)n(C)c(=O)[nH]c1=O)OC2	490664	AYEFTMIFJPPRJO-JTQLQIEISA-N	291.263	-0.192	0	40	CBAB	biogenic
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	2575118	HYXQKVOADYPQEA-CIUDSAMLSA-N	287.364	-0.808	0	40	CBAB	endogenous,in-man
O=c1cc(Cn2ncc(Cl)c(Cl)c2=O)[nH]c(=O)[nH]1	7780075	ZIYYGYBFDLZLKS-UHFFFAOYSA-N	289.078	-0.025	0	40	CBAB	
O=C(NCCO)[C@H]1CCCN(c2ncccn2)C1	8992091	DJNDWFMQRNAVIZ-JTQLQIEISA-N	250.302	-0.199	0	40	CBAB	
CC(C)CNC(=O)C(=O)NCCCN1CCOCC1	19831214	MKZPRZXTYOHKFC-UHFFFAOYSA-N	271.361	-0.403	0	40	CBAB	
Cc1noc(C)c1S(=O)(=O)NCCN1CCOCC1	28224750	DQEZCOULCYVNQW-UHFFFAOYSA-N	289.357	-0.098	0	40	CBAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(N)=O)CC2)cc1	36389874	LGFMHSUBWNDDKJ-UHFFFAOYSA-N	297.380	-0.213	0	40	CBAB	
CN(Cc1nnc2n1CCC2)C(=O)C1=NNC(=O)CC1	37502968	GPRGAEISHHLMKA-UHFFFAOYSA-N	276.300	-0.551	0	40	CBAB	
C[C@@H](C(=O)O)N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1	51659962	PXCNVRUELDGKTQ-RYUDHWBXSA-N	299.371	-0.676	0	40	CBAB	
COC(=O)C[C@@H](C(=O)OC)N1CC=CCS1(=O)=O	79036660	NAEWSUMRAXRZQU-QMMMGPOBSA-N	277.298	-0.707	0	40	CBAB	
CC(=O)NCC(=O)N1CCc2ncc(CN(C)C)n2CC1	96067874	QNNHEAFUTIQZLT-UHFFFAOYSA-N	293.371	-0.535	0	40	CBAB	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O)c1ccncc1	104567389	NVCGMWMNCPYAHY-ZNSHCXBVSA-N	285.259	-0.335	0	40	CBAB	
COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)C(=O)O)cc1	252515011	FTFCFTFZQAOMAP-SCVCMEIPSA-N	285.321	-0.012	0	40	CBAB	
Cc1cc(C(=O)NCc2nnc3c(O)nccn23)[nH]n1	253408969	ZDWGRHGTZOPUIH-UHFFFAOYSA-N	273.256	-0.209	0	40	CBAB	
NCCCC(=O)N1CC[C@@]2(Cc3c(N)nc(N)nc3O2)C1	257304847	SNJUUZNUPBTSPE-CYBMUJFWSA-N	292.343	-0.714	0	40	CBAB	
CCOc1ccc(C(=O)NCC(=O)OCC(N)=O)cc1	2636301	REMSOYCOHZELJZ-UHFFFAOYSA-N	280.280	-0.156	0	40	CBAB	
O=C(N[C@H]1CCSC1=O)C(=O)N[C@H]1CCSC1=O	4506256	KRDXJUYKDDIXQO-WDSKDSINSA-N	288.350	-0.717	0	40	CBAB	
Nc1ncnc2c1ncn2[C@H]1C=CO[C@H](CO)[C@@H]1O	5086469	IPFBWWJGSRBBJW-LKEWCRSYSA-N	263.257	-0.785	0	40	CBAB	
O[C@H]1CN(Cc2ccccn2)C[C@@H]1N1CCOCC1	22851408	BGLUESGBCLOKDU-KBPBESRZSA-N	263.341	-0.041	0	40	CBAB	
O=C(O)[C@H]1CCCN1C(=O)Cn1nc2ccccn2c1=O	36973975	JLVRIZCWZGXCAK-SECBINFHSA-N	290.279	-0.428	0	40	CBAB	
CC[C@@H]1CN(CC(=O)N[C@H]2CCCCNC2=O)CCO1	58576930	DBFPRJZLOWUAPW-NEPJUHHUSA-N	283.372	-0.118	0	40	CBAB	
CCn1c(=O)[nH]c(=O)c2c1nc(-c1cnnn1C)n2C	89302549	OVHBWOKIAOQPAZ-UHFFFAOYSA-N	275.272	-0.761	0	40	CBAB	
COCCN1C[C@@H]2CN(C(=O)c3ccnnc3)C[C@@H]2C1=O	96080633	MEIXSQFARGRWLI-NEPJUHHUSA-N	290.323	-0.347	0	40	CBAB	
O=C(NCCO)c1ccc2c(=O)[nH]c(S)nc2c1	97334417	IQGNFLFFSMISSQ-UHFFFAOYSA-N	265.294	-0.066	0	40	CBAB	
CC(=O)N[C@@H]1[C@@H]2OC[C@H](O2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	101135733	BIHREFIQDXGBHP-PREPNJAASA-N	287.268	-0.890	0	40	CBAB	
CC[C@H](C)NC(=O)C(=O)NCCCN1CCOCC1	170336050	KFPUTKJICZSKDG-NSHDSACASA-N	271.361	-0.260	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@H](Oc2cccnn2)C1	225414878	RBVNXWJLUGFCOG-JTQLQIEISA-N	264.285	-0.408	0	40	CBAB	
O=C1C[C@@H](C(F)(F)F)S(=O)(=O)C[C@H](C(=O)O)N1	225806481	MQCHYVXLSULOKQ-DMTCNVIQSA-N	275.204	-0.695	0	40	CBAB	
Cc1noc(CN2CCN([C@@H]3CCNC3)C2=O)n1	582469065	KJXQENTYNUPRRD-SECBINFHSA-N	251.290	-0.022	0	40	CBAB	
O=C(O)CNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1	2362846	NPUMZYDAABFWRG-UHFFFAOYSA-N	272.238	-0.516	0	40	CBAB	
COCCCn1c(=O)c2sccc2n(CC(N)=O)c1=O	6679157	STFIEPADPLUVNY-UHFFFAOYSA-N	297.336	-0.254	0	40	CBAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCc1ccccc1	12801773	ZRDHEBRLMOJWJU-UHFFFAOYSA-N	273.292	-0.105	0	40	CBAB	
Cc1cccc(S(=O)(=O)N2CCN(CC(N)=O)CC2)c1	14162342	UNGLYQKEDOCBBA-UHFFFAOYSA-N	297.380	-0.213	0	40	CBAB	
COC(=O)CNS(=O)(=O)c1cccc2nonc12	16991883	XGDNDBMKIQAFLA-UHFFFAOYSA-N	271.254	-0.326	0	40	CBAB	
CCO[C@@H](C)C(=O)NC1CCN(S(C)(=O)=O)CC1	40529962	CPLOJBMPFNAHFR-VIFPVBQESA-N	278.374	-0.048	0	40	CBAB	
O[C@H](CN1CCOCC1)CN1CC(n2cccn2)C1	71877092	UNWBXTPVGVFRRM-CYBMUJFWSA-N	266.345	-0.567	0	40	CBAB	
CC[C@@H]1CN(C(=O)[C@@H]2COCCO2)C[C@@H]1N1CCOCC1	84735747	CWCKHTFWTZLYPT-RDBSUJKOSA-N	298.383	-0.029	0	40	CBAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1C[C@@H]2CNC[C@@H]2C1	90321911	PDDIRDAIEXRURH-PHIMTYICSA-N	284.385	-0.123	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@H](O)[C@@H]1Cc1cccnc1	96200470	BZBMOMRJDYPKKZ-STQMWFEESA-N	277.324	-0.278	0	40	CBAB	
Cn1c(N2CCOCC2)nc2c(c1=O)CNCC2	96516465	JBOVVZZQZRBCHX-UHFFFAOYSA-N	250.302	-0.737	0	40	CBAB	
CCCc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	253607405	AAMHBONTDOHMLX-SBJFKYEJSA-N	298.335	-0.182	0	40	CBAB	
CN1CCN(C(=O)c2cscn2)C[C@@H]1C(N)=O	257277940	OACOFAPXJZMAAP-MRVPVSSYSA-N	254.315	-0.615	0	40	CBAB	
Cc1noc(C)c1CC(=O)N1CCO[C@](C)(C(N)=O)C1	257295597	QZBVNSGSUMOARE-ZDUSSCGKSA-N	281.312	-0.063	0	40	CBAB	
COc1nc(CNC(=O)c2ccno2)nc(N(C)C)n1	575604160	RSWXVWDTSJCJQG-UHFFFAOYSA-N	278.272	-0.136	0	40	CBAB	
CN(C)CC(=O)N1CCC[C@@](O)(CCC(N)=O)C1	585275227	ATVCUWMGQGNODB-GFCCVEGCSA-N	257.334	-0.833	0	40	CBAB	
CN(C)S(=O)(=O)N[C@@H]1CCc2onc(CO)c2C1	2055729983	MKFPJUPHZLOTKF-SSDOTTSWSA-N	275.330	-0.580	0	40	CBAB	
COC([C@H]1OCOC[C@H]1OC)[C@@H]1OCOC[C@H]1OC	4403063	HUNOKSDALSJGKS-JPIWQCGSSA-N	278.301	-0.223	0	40	CBAB	
O=C(Nn1cnc2ccccc2c1=O)c1ccc(=O)[nH]n1	14157729	IOVJSBLOLWPEMR-UHFFFAOYSA-N	283.247	-0.136	0	40	CBAB	
CN(CC(=O)NCCCO)S(=O)(=O)c1ccccc1	16187811	HOTIYLWWFSOHGJ-UHFFFAOYSA-N	286.353	-0.194	0	40	CBAB	
NS(=O)(=O)c1ccc2c(c1)C(=O)N[C@H](CF)C2	19616246	VGSMRXDVYKBUOH-ZETCQYMHSA-N	258.274	-0.042	0	40	CBAB	
Nc1ccc(S[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	33358903	XCNVFDDRUPMRPU-OSUNSFLBSA-N	287.337	-0.839	0	40	CBAB	in-vitro
CCOC(=O)CN(C(C)C)S(=O)(=O)N1CCOCC1	38013408	RZGUOVQOXVPVEA-UHFFFAOYSA-N	294.373	-0.163	0	40	CBAB	
C[C@@H](NC(=O)CCNS(C)(=O)=O)[C@H]1CCCO1	42484005	JOSZJFWTEGRKCC-RKDXNWHRSA-N	264.347	-0.391	0	40	CBAB	
Cn1ccc(C(=O)N2CCC[C@@H](C(N)=O)C2)cc1=O	44606766	OVRMMVRGKPEQTO-SNVBAGLBSA-N	263.297	-0.277	0	40	CBAB	
NC(=O)CN1CCC(NC(=O)Nc2cn[nH]c2)CC1	48279201	MNNNUYOWGDOQCF-UHFFFAOYSA-N	266.305	-0.519	0	40	CBAB	
Cc1ccc(CNC(=O)CN(C)S(C)(=O)=O)cn1	49201620	OWMRETYXUFLQRX-UHFFFAOYSA-N	271.342	-0.102	0	40	CBAB	
COCCNC(=O)CNC[C@@H]1CNc2ccnn2C1	58332753	BGBLQQDVAKGCKK-SNVBAGLBSA-N	267.333	-0.723	0	40	CBAB	
O=C1CN(C(=O)[C@H]2CCN(c3ncccn3)C2)CCN1	72371816	GBVQLKZMDFDGJU-JTQLQIEISA-N	275.312	-0.739	0	40	CBAB	
NC(=O)C[C@@H]1CCCCN1C(=O)CCN1C(=O)CCC1=O	89819028	GVZBJWBARIBBSU-JTQLQIEISA-N	295.339	-0.218	0	40	CBAB	
CNC(=O)[C@H]1C[C@H]2CN(S(=O)(=O)CC(C)C)C[C@H]1O2	101865408	MXSHZASWBPJBFD-GARJFASQSA-N	290.385	-0.193	0	40	CBAB	
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O	1786138	JYOAXOMPIXKMKK-YUMQZZPRSA-N	259.306	-0.805	0	40	CBAB	endogenous,in-man
O=C(O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cnnn1	19511105	BPNXTZZWWNFXME-LLVKDONJSA-N	287.279	-0.289	0	40	CBAB	
Cn1ncc2c(NCCCO)nc(N3CCOCC3)nc21	32089600	DRGSAKWUVQOPRB-UHFFFAOYSA-N	292.343	-0.006	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)c2cnn(C)c2)CC1	69897182	GLAWIJMEAVBBHR-GFCCVEGCSA-N	266.345	-0.051	0	40	CBAB	
O=S(=O)(N1CCOCC1)N1CC[C@@H](c2cc[nH]n2)C1	72385327	UUASQMCNRROOPK-SNVBAGLBSA-N	286.357	-0.224	0	40	CBAB	
O=C1CC[C@@H](C(=O)N2CC[C@@H](Oc3cccnn3)C2)N1	225408594	AKFLQDXZHQWCMV-ZJUUUORDSA-N	276.296	-0.265	0	40	CBAB	
O=C(O)CN1CC[C@@H](n2cc(Cl)c(O)nc2=O)C1=O	663220121	NSBQEMNZBBZACV-ZCFIWIBFSA-N	287.659	-0.540	0	40	CBAB	
O=C(O)CCCNC(=O)Cn1nnc2ccccc2c1=O	2444907	XWCKUPXUBCDHTK-UHFFFAOYSA-N	290.279	-0.228	0	40	CBAB	
C[C@H]1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	3999202	WOQRPBXJCRJRBC-OVBJLEGISA-N	283.280	-0.376	0	40	CBAB	
N=C(N)NC(=N)Nc1ccc(NC(=N)NC(=N)N)cc1	8628694	MXCDEYSVZIBQDN-UHFFFAOYSA-N	276.308	-0.654	0	40	CBAB	
NC(=O)C(NC(=O)c1ccc(F)cc1F)C(N)=O	12739963	BWDREGGNNJFZIT-UHFFFAOYSA-N	257.196	-0.966	0	40	CBAB	
O=C(COC(=O)c1ccc[nH]c1=O)NC[C@H]1CCCO1	13739628	GTJXSGVJWOCVBK-SECBINFHSA-N	280.280	-0.173	0	40	CBAB	
C[C@@H](O)CNC(=O)c1ccc(OCC(N)=O)cc1	35203468	NZKQTMGOPCTABS-MRVPVSSYSA-N	252.270	-0.339	0	40	CBAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1n[nH]cc1Cl	35670693	ZBMSJOFTSPEPOQ-YFKPBYRVSA-N	263.706	-0.020	0	40	CBAB	
CC[C@H]1CN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CCO1	65575356	RGPKHKZGBBFYSW-ZJUUUORDSA-N	276.358	-0.006	0	40	CBAB	
CC(=O)NCC(=O)N1CCC[C@@]2(CCN(C)C2=O)CC1	108524630	FABNZGCNSSBZHS-CQSZACIVSA-N	281.356	-0.017	0	40	CBAB	
CC(=O)N1C[C@@H]2Oc3ncccc3S(=O)(=O)N[C@@H]2C1	514290179	UHLZFWQVSCXWBY-BDAKNGLRSA-N	283.309	-0.648	0	40	CBAB	biogenic,in-vitro
Cc1nc(CN2CCO[C@@H](C(=O)N3CCOCC3)C2)no1	1889111410	QZCAZQJDQNMWAT-LLVKDONJSA-N	296.327	-0.562	0	40	CBAB	
CC1(C)O[C@H]2[C@H](CNS(C)(=O)=O)OC[C@H]2O1	4972647	AGROKQPECAVRIS-RNJXMRFFSA-N	251.304	-0.546	0	40	CBAB	
OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@H]1O	16889920	XHRJGHCQQPETRH-CMEPRQAFSA-N	286.675	-0.909	0	40	CBAB	
CN(C)S(=O)(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	19203391	VOWFRWODCIQOMT-SNVBAGLBSA-N	288.325	-0.216	0	40	CBAB	in-vitro
Cc1c(CN2CCO[C@@](C)(C(N)=O)C2)cnn1C	19747088	XGNNGRUJEIRIGQ-GFCCVEGCSA-N	252.318	-0.195	0	40	CBAB	
O=C(CCn1cncn1)N1CCN(c2ncccn2)CC1	23734960	IHQLWGGRALHCKU-UHFFFAOYSA-N	287.327	-0.193	0	40	CBAB	
COCCN1C[C@H](C(=O)N(C)CCC(=O)O)CC1=O	37932025	NZSGQDUMBQOJGG-SECBINFHSA-N	272.301	-0.586	0	40	CBAB	
C[C@H]1CN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CCO1	42868777	ZIPOQIFJUHKYHN-DTWKUNHWSA-N	262.331	-0.396	0	40	CBAB	
CCCS(=O)(=O)NC[C@H]1CCS(=O)(=O)C1	44456941	VLMUDCLGBKUBNU-MRVPVSSYSA-N	255.361	-0.250	0	40	CBAB	
Cc1ccc(C(N)=O)cc1N1C[C@H](C(N)=O)CC1=O	45953215	DIXJBZHYOGXWIV-SECBINFHSA-N	261.281	-0.068	0	40	CBAB	
C[C@@H](NC(=O)CNC[C@H]1CN(C)CCO1)C1CC1	69589881	OPQJBAKBLCDTOF-PWSUYJOCSA-N	255.362	-0.179	0	40	CBAB	
COCCN1CCN(CCS(C)(=O)=O)C[C@H]1C	69737524	GFKVROGYUZMUIT-LLVKDONJSA-N	264.391	-0.317	0	40	CBAB	
O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1COc2ccccc21	75093025	CQXCCXFYLRYARP-SECBINFHSA-N	274.280	-0.067	0	40	CBAB	
CCn1cnnc1CNC(=O)[C@@H]1CC(=O)N(C)C1	89310078	NYWUFJUGTSTZHV-MRVPVSSYSA-N	251.290	-0.608	0	40	CBAB	
O=C(O)C1CCN(S(=O)(=O)c2ccc[nH]c2=O)CC1	96516495	VLJYQWASNNLNPF-UHFFFAOYSA-N	286.309	-0.140	0	40	CBAB	
CC(=O)N1CCN(C)[C@H](C(=O)N2CCOCC2)C1	257312370	UNPJKHZPUULFTI-NSHDSACASA-N	255.318	-0.992	0	40	CBAB	
COCC(=O)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1	257318024	VMERZCRLVLYMMY-RYUDHWBXSA-N	272.345	-0.683	0	40	CBAB	
Cn1cnc(N2CCO[C@@H](C(=O)N3CCCC3)C2)cc1=O	2086856596	CURANRXEVLLSEC-LLVKDONJSA-N	292.339	-0.392	0	40	CBAB	
Cc1cc(C)n(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)n1	49541	ZCHDEILIXIWYTA-UHFFFAOYSA-N	274.284	-0.237	0	40	CBAB	
O=C(N1CCOCC1)C(F)(F)C(=O)N1CCOCC1	116966	OUWDMQMZKLXMKQ-UHFFFAOYSA-N	278.255	-0.661	0	40	CBAB	
O=S1(=O)CC[C@@H](OCCO[C@@H]2CCS(=O)(=O)C2)C1	2209153	HFCKJKYAOYYNBF-NXEZZACHSA-N	298.382	-0.606	0	40	CBAB	
COCCNC(=O)CN1CCN(c2ccccn2)CC1	6882322	QPDGRNZFEVBALM-UHFFFAOYSA-N	278.356	-0.034	0	40	CBAB	
CNC(=O)NC(=O)CSc1nnnn1C(C)(C)C	8250398	CVGRLICIPHUYEI-UHFFFAOYSA-N	272.334	-0.024	0	40	CBAB	
O=C1CC[C@H](N2C(=O)[C@H]3CCCC[C@H]3C2=O)C(=O)N1	18084916	IWKLKPPKVNKYPD-YIZRAAEISA-N	264.281	-0.033	0	40	CBAB	
C[C@@H]1C[C@H]1C(=O)OCC(=O)N1CCC(C(N)=O)CC1	22658598	SZVUKSJWGRFURU-PSASIEDQSA-N	268.313	-0.091	0	40	CBAB	
NS(=O)(=O)c1ccc(CNC(=O)[C@H]2C[C@H]2C(=O)O)cc1	37791706	DXPYWQKRSIJHAV-VHSXEESVSA-N	298.320	-0.329	0	40	CBAB	
O=C(CN1CCC[C@H](O)C1)N[C@@H]1CCCCNC1=O	46055617	OOOKUGSDMDXCRV-WDEREUQCSA-N	269.345	-0.772	0	40	CBAB	
C[C@H](NC(=O)CN(C)S(C)(=O)=O)[C@@H]1CCCO1	46220149	SJFIRWAZUSOMAM-IUCAKERBSA-N	264.347	-0.439	0	40	CBAB	
CN(C)CCN1CCN(C(=O)C2=NN(C)C(=O)CC2)CC1	55198050	FQDKVQMODRYOAN-UHFFFAOYSA-N	295.387	-0.700	0	40	CBAB	
CCN(CC)C(=O)N1CCN([C@H](C)C(N)=O)CC1	58341669	IYBDQGZXHWCIIS-SNVBAGLBSA-N	256.350	-0.060	0	40	CBAB	
O=C(O)COC(=O)CCCCC(=O)OCC(=O)O	78409614	DFLDPMOURXJUFL-UHFFFAOYSA-N	262.214	-0.198	0	40	CBAB	
Cc1nc(N(C)C)nc(N2CCn3c(n[nH]c3=O)C2)n1	95941804	BIQPQTSOIIJSGA-UHFFFAOYSA-N	276.304	-0.849	0	40	CBAB	
O=C(O)C12C3[C@@H]4[C@@H]1C1[C@H]2[C@H]3C4(Br)C1(O)O	103809891	YVIKTMIRJRIHIN-NJWVHBJYSA-N	273.082	-0.363	0	40	CBAB	
CC(C)S(=O)(=O)N1CC[C@](O)(CN2CCOCC2)C1	257266463	MDDOCRHNVMUGMY-LBPRGKRZSA-N	292.401	-0.506	0	40	CBAB	
NC(=O)c1cnn2c([C@@H]3CCCN(CCO)C3)ccnc12	257273040	NEYUFKCBGRDUKA-SNVBAGLBSA-N	289.339	0.000	0	40	CBAB	
C[C@@]1(C(N)=O)CN(C(=O)c2cccc(O)n2)CCO1	257300058	RSSKFVSZKKHZCD-LBPRGKRZSA-N	265.269	-0.496	0	40	CBAB	
O=C(NCc1cccs1)C(=O)NC[C@@]1(O)CCOC1	390830932	OKZARWAOEIWDRM-LBPRGKRZSA-N	284.337	-0.368	0	40	CBAB	
N[C@H](Cc1cccc(C[C@@H](N)C(=O)O)c1)C(=O)O	1834297	DZCMRCRDZVWADN-NXEZZACHSA-N	252.270	-0.405	0	40	CBAB	biogenic
OCCN(CCO)C[C@@H](O)COC1CCCCC1	3156479	FFGCRJAEFPOBBK-GFCCVEGCSA-N	261.362	-0.017	0	40	CBAB	
O=S1(=O)CC[C@H](NCCNC(=S)S)C1	3865796	LFUNFJCDVVXHLV-LURJTMIESA-N	254.402	-0.433	0	40	CBAB	
Cc1ccc(C(N)=O)cc1N1C[C@@H](C(N)=O)CC1=O	45953219	DIXJBZHYOGXWIV-VIFPVBQESA-N	261.281	-0.068	0	40	CBAB	
Cc1n[nH]cc1C(=O)N1CCN(C(C)C)[C@H](C(N)=O)C1	72350954	YDWUANREZNQZQP-NSHDSACASA-N	279.344	-0.262	0	40	CBAB	
O=C([C@H]1CN(c2ncccn2)CCO1)N1CCOCC1	72379305	OAUWSAXOTHPRGS-LLVKDONJSA-N	278.312	-0.459	0	40	CBAB	
O=C(Cn1nc(C2CC2)ccc1=O)N1CCOCC1	575607795	JSIFGGGEWPSGKP-UHFFFAOYSA-N	263.297	-0.021	0	40	CBAB	
C[C@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@@H](O)[C@@H]1O	5081282	CKCKTPGYVRTPPD-RMBFFGPGSA-N	298.324	-0.511	0	40	CBAB	
O=C(/C=c1\c(O)nc2ncnn12)Nc1ccccc1	9287434	OAODFNZMHSKQRJ-RMKNXTFCSA-N	255.237	-0.032	0	40	CBAB	
Nc1ccc(S[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	13520419	XCNVFDDRUPMRPU-PZWNZHSQSA-N	287.337	-0.839	0	40	CBAB	
CCOc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1	14963209	AQRYUWBBKDNOHV-PRJMDXOYSA-N	295.299	-0.552	0	40	CBAB	
O=C1C[C@@H](N2C(=O)[C@H]3CCCC[C@H]3C2=O)C(=O)N1	17837444	JVWICMPQGGQIBC-GJMOJQLCSA-N	250.254	-0.423	0	40	CBAB	
COC(=O)c1cc(=O)[nH]c2c1c(=O)[nH]c(=O)n2C(C)C	20635913	OTNZYEYSQILKDF-UHFFFAOYSA-N	279.252	-0.254	0	40	CBAB	
Cc1ccc(C(=O)O)cc1NC(=O)C(=O)NCCO	49545956	BRUSDGAMNQHUAD-UHFFFAOYSA-N	266.253	-0.260	0	40	CBAB	
Cc1cc(NC(=O)[C@H](C)N)n([C@@H]2CCS(=O)(=O)C2)n1	72220461	CBGDPRNDOTVXLK-DTWKUNHWSA-N	286.357	-0.163	0	40	CBAB	
CCS(=O)(=O)N1C[C@H]2OCC(=O)N(CC(C)C)[C@@H]2C1	96081635	IIMIHNZLCKYDPQ-GHMZBOCLSA-N	290.385	-0.096	0	40	CBAB	
CS(=O)(=O)N1C[C@H]2C(=O)N(c3cncnc3)CC[C@H]2C1	96082076	PBODAPAQXOBAKC-GXSJLCMTSA-N	296.352	-0.279	0	40	CBAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NC[C@@H]1CCCO1	102588084	WTXGQSXRJUJEMT-SSRBZLIGSA-N	267.281	-0.064	0	40	CBAB	
O=C(O)C[C@H](NC(=O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O)C(=O)O	104850904	PKWZMTHRJLLUGJ-NWQNCHOTSA-N	297.263	-0.447	0	40	CBAB	
CNC(=O)CO[C@H]1CO[C@]2(CCN(CC(C)(C)O)C2)C1	107785306	BFVHWGPEHRUTHX-BXUZGUMPSA-N	286.372	-0.247	0	40	CBAB	
O=C1CC[C@@H](C(=O)N2CC[C@H](Oc3cnccn3)C2)N1	225791772	FMYXNKGGHBMUHK-UWVGGRQHSA-N	276.296	-0.265	0	40	CBAB	
O=C(Cn1ncccc1=O)N1CC(Nc2ncccn2)C1	240067994	SGQVNCDCPJHVAH-UHFFFAOYSA-N	286.295	-0.644	0	40	CBAB	
O=C1CO[C@@H]2CCN(C(=O)c3ncccn3)C[C@@H]2N1	257282010	ORXFWVSNDPKCNL-DTWKUNHWSA-N	262.269	-0.794	0	40	CBAB	
CN1CCN(C(=O)c2cccc(O)n2)C[C@H](C(N)=O)C1	257316314	VFAXLQFHQAHZCZ-SECBINFHSA-N	278.312	-0.724	0	40	CBAB	
CC(C)[C@H](Cn1ccnn1)NC(=O)c1ccc(=O)n(C)n1	575608732	OSRIGGGFQAJARQ-NSHDSACASA-N	290.327	-0.174	0	40	CBAB	
O=C(CCN1CCCCCC1)N[C@@H]1COC[C@@H](O)[C@H]1O	643584999	DMCZULBNAYFIIZ-BZPMIXESSA-N	286.372	-0.511	0	40	CBAB	
COCCN1CCO[C@H]2CN(C(=O)c3csnn3)C[C@H]21	1565544751	QADIXINRUPLDDJ-MNOVXSKESA-N	298.368	-0.290	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)NC(C)(C)CO	1735209	RDOXEPCIIOQMQN-SNAWJCMRSA-N	267.285	-0.728	0	40	CBAB	
NCCCCCC(=O)NCCN1C(=O)C=CC1=O	6562331	MRRXHEPGYFBSTN-UHFFFAOYSA-N	253.302	-0.453	0	40	CBAB	in-vitro
O=C(NC[C@H]1CCCO1)N[C@H]1CCS(=O)(=O)C1	6613602	VGTCBNGARGSJJE-DTWKUNHWSA-N	262.331	-0.348	0	40	CBAB	
CS(=O)(=O)NCCNC(=O)c1ccccc1O	35207793	IKWMWWKBXHPZQI-UHFFFAOYSA-N	258.299	-0.329	0	40	CBAB	
Cc1cc(-c2nnn(CC(=O)NC(N)=O)n2)ccc1F	49422894	MESHKYWJDWUUCH-UHFFFAOYSA-N	278.247	-0.017	0	40	CBAB	
CCOC(=O)CNC(=O)C1CN(S(=O)(=O)C2CC2)C1	70818228	TXJDUFZJGMEYOY-UHFFFAOYSA-N	290.341	-0.910	0	40	CBAB	
COC(=O)CNC(=O)Cn1c(=O)c(C)nc2ccccc21	72406285	AAIFBZVWABYXDI-UHFFFAOYSA-N	289.291	-0.006	0	40	CBAB	
NC(=O)c1ccc(C(=O)N2CCOC[C@@H]2C(=O)O)cc1	88376210	SMUNYAMDQTZIKM-SNVBAGLBSA-N	278.264	-0.289	0	40	CBAB	
C[C@H](CNC(=O)Nc1nccs1)S(N)(=O)=O	95453714	RIJXFJNMSJKLGO-RXMQYKEDSA-N	264.332	-0.058	0	40	CBAB	
Cc1cccc(C(=O)NCc2cn(CC(=O)O)nn2)n1	167241716	FGPLOOJFBSTYIY-UHFFFAOYSA-N	275.268	-0.004	0	40	CBAB	
Cc1noc(C)c1S(=O)(=O)NCCn1nccn1	238884666	PUXAFIDGUMSMGX-UHFFFAOYSA-N	271.302	-0.139	0	40	CBAB	
O=C(NCc1ccn2ccnc2c1)[C@H]1COCCN1	262664130	ILMKSEDVJDYRCK-LLVKDONJSA-N	260.297	-0.061	0	40	CBAB	
O=C(CCn1cccc1)NC[C@@H]1COC[C@@H](O)[C@H]1O	585283759	DKBNTFSMLWGWLI-WZRBSPASSA-N	268.313	-0.637	0	40	CBAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cncn1C	585288011	MJNPKIWUQVKIRE-UTUOFQBUSA-N	283.328	-0.079	0	40	CBAB	
CN1CC2(CCN(C(=O)c3ncn(C)n3)CC2)CC1=O	1565544759	QGYNKEKODAAMGO-UHFFFAOYSA-N	277.328	-0.100	0	40	CBAB	
COc1ccnc(N2CC[C@H](N(C)S(C)(=O)=O)C2)n1	1888849754	FDPHCBGUZPEDDE-VIFPVBQESA-N	286.357	-0.045	0	40	CBAB	
Cc1cccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	4010937	QCLIKCCGRQFFHT-ZOLYEBIHSA-N	270.281	-0.826	0	40	CBAB	
COCCOC(=O)[C@H](CC(=O)O)N1CCOCC1	4487226	YIGCKFFLRKUIIW-VIFPVBQESA-N	261.274	-0.649	0	40	CBAB	
CCCN(C#N)C1N[C@@H](NCC)N[C@@H](NCC)N1	19329112	MQOBCUQEGLVDBB-ZACCUICWSA-N	255.370	-0.968	0	40	CBAB	
COC(=O)CNC(=O)[C@@H]1CC(=O)N(CC(C)C)C1	35221482	ZCVXQQHKHSJQTF-SECBINFHSA-N	256.302	-0.220	0	40	CBAB	
C[C@@H](CN(C)C(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)O	42699276	VUZQHBRMLBKLLK-IUCAKERBSA-N	292.357	-0.411	0	40	CBAB	
C[C@]1(C(=O)O)CCN(C(=O)CN2CSCC2=O)C1	62913357	UDOSDNFXAVDWDS-NSHDSACASA-N	272.326	-0.158	0	40	CBAB	
C[C@]1(C(N)=O)CN(C(=O)C2CCOCC2)CCO1	72378243	SVNGRCCKMNKACI-GFCCVEGCSA-N	256.302	-0.484	0	40	CBAB	
CN1N=C(C(=O)N2CCO[C@@H](CC(=O)O)C2)CCC1=O	91292731	MKWMTVLKTQTCNY-QMMMGPOBSA-N	283.284	-0.703	0	40	CBAB	
COc1cnc(N(C)C(=O)CN(C)S(C)(=O)=O)nc1	330461355	RYYKJDCVGIMONL-UHFFFAOYSA-N	288.329	-0.661	0	40	CBAB	
COc1cc(N2CCN([C@@H]3COC[C@H]3O)CC2)ncn1	361336650	RDHAEVAJOPUAFD-GHMZBOCLSA-N	280.328	-0.633	0	40	CBAB	
CC1(C)O[C@@H]2O[C@H](C(=O)N3CCOCC3)[C@@H](O)[C@@H]2O1	504418872	ZHDDJWFZDNKWIC-HJGDQZAQSA-N	273.285	-0.918	0	40	CBAB	
CCc1ncnc(N2C[C@H]3C(=O)NC(=O)[C@@H]3C2)c1F	1888890231	NXCZYYNVPDHBAH-RNFRBKRXSA-N	264.260	-0.113	0	40	CBAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)CN(C)C)C1	2055772207	HVEPRCPQOBZAFP-AWEZNQCLSA-N	293.371	-0.492	0	40	CBAB	
Cn1c(=O)c2c(nc(Cl)n2C[C@@H]2CO2)n(C)c1=O	164052	JALJPBUMHBYGDH-RXMQYKEDSA-N	270.676	-0.514	0	40	CBAB	
CC(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	1445818	PUVMKNXMLUAURC-FDYHWXHSSA-N	267.281	-0.260	0	40	CBAB	
O=C(OCC(=O)N1CCCCC1)c1c[nH]c(=O)[nH]c1=O	2641895	YWENJUXZRACGMP-UHFFFAOYSA-N	281.268	-0.768	0	40	CBAB	
O=C(O)c1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	4367272	HLDUHCYBUVVDOT-DBIOUOCHSA-N	269.253	-0.764	0	40	CBAB	
CN1CCN(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)CC1	6126038	RKFNFMGCNUMUJY-WDEREUQCSA-N	267.329	-0.068	0	40	CBAB	
O=C(O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1cccs1	12336277	GPQQYSLEPAAZBE-RQJHMYQMSA-N	277.323	-0.043	0	40	CBAB	
CCCn1c(N)c(C(=O)CN2CCOCC2)c(=O)[nH]c1=O	23584459	YGOVUKLAPFWAOF-UHFFFAOYSA-N	296.327	-0.956	0	40	CBAB	
COCCn1nc(C(=O)Nc2ccn(C)n2)ccc1=O	24477289	SPGYPKYLUHNPTL-UHFFFAOYSA-N	277.284	-0.125	0	40	CBAB	
C[C@H](NC(N)=O)C(=O)Nc1ccc(N2CCOCC2)nc1	36667992	JPHQYJNKVMGHGG-VIFPVBQESA-N	293.327	-0.087	0	40	CBAB	
O=C(Cn1cnnn1)NCCN1CCc2ccccc2C1	45262064	JYECXCYZIBGLGV-UHFFFAOYSA-N	286.339	-0.152	0	40	CBAB	
COCCN(CC(N)=O)S(=O)(=O)N1CCCC[C@@H]1C	58390918	FNLGUVFFWWKOCO-JTQLQIEISA-N	293.389	-0.461	0	40	CBAB	
CC[C@@H]1CN(C(=O)CCNS(C)(=O)=O)CCO1	69351450	QEHXMMDSKNDUIP-SECBINFHSA-N	264.347	-0.437	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)CCS(C)(=O)=O)C[C@H](C)N1	70076753	IBONPUMLMAJIDH-IUCAKERBSA-N	284.403	-0.957	0	40	CBAB	
Cc1cc(C)nc(NN[C@H]2CS(=O)(=O)C[C@H]2O)n1	94992688	PEXMGSDBZLXCRU-DTWKUNHWSA-N	272.330	-0.832	0	40	CBAB	
O=C(NC[C@H]1CNCc2nccn2C1)c1ccnnc1	96059202	KFKQPXBPDSXRQK-SNVBAGLBSA-N	272.312	-0.178	0	40	CBAB	
Cn1nnc(-c2ccc(OCC(=O)NCCCO)cc2)n1	96232195	QKPLULPOPNVLRT-UHFFFAOYSA-N	291.311	-0.246	0	40	CBAB	
CCc1nnc2n1C[C@H](NC(=O)[C@H]1COCCO1)CC2	97198425	PHXRCXQDTDIEFW-NXEZZACHSA-N	280.328	-0.313	0	40	CBAB	
CC(C)[C@@H](Cn1nccn1)NC(=O)c1ccc(=O)n(C)n1	238977040	ZXBFTHBJXWPVQC-LLVKDONJSA-N	290.327	-0.174	0	40	CBAB	
O=C1CO[C@@H]2CCN(C(=O)c3cscn3)C[C@@H]2N1	257222563	DTSXKHRTYLAYGY-IONNQARKSA-N	267.310	-0.127	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)c2sc(C)nc2C)CCN1	257278161	OBBPDBCMXSDRLY-VIFPVBQESA-N	282.369	-0.080	0	40	CBAB	
COC(=O)CN1[C@@H]2C[C@@H](O)C[C@H]1C[C@H](C(=O)OC)C2	263584228	NFNRIFFHIZTOMV-BIBSGERRSA-N	271.313	-0.064	0	40	CBAB	
COc1ccc(C(=O)NC/C=C/S(C)(=O)=O)nn1	585150702	XORWZMFDHOFHJM-XVNBXDOJSA-N	271.298	-0.227	0	40	CBAB	
CC(C)N1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@H]21	1565547533	JVPAKXVJVKCMRU-GHMZBOCLSA-N	279.344	-0.251	0	40	CBAB	
Cc1no[nH]c1=NC(=O)Cn1cnc(C2CC2)cc1=O	1888920801	IAVWITKQTXFFOY-UHFFFAOYSA-N	275.268	-0.127	0	40	CBAB	
CN(C)CCCn1cnc2c1c(=O)n(C)c(=O)n2C	89656	YCIBZAFYEWHIRE-UHFFFAOYSA-N	265.317	-0.615	0	40	CBAB	biogenic
Cn1c(=O)c2c(CCCC(=O)O)onc2n(C)c1=O	1567544	JWBHJSIJOWUHRR-UHFFFAOYSA-N	267.241	-0.368	0	40	CBAB	
CN1CCN(c2ccc(S(N)(=O)=O)cn2)CC1	3603100	MYATVAUVLDDTND-UHFFFAOYSA-N	256.331	-0.519	0	40	CBAB	
O=C(C[C@H](NCCCO)C(=O)O)NCc1ccco1	4186571	OXYLLTAUKZVHNX-JTQLQIEISA-N	270.285	-0.289	0	40	CBAB	
O=C1[C@H]2[C@@H]3C[C@H]([C@@H]2C(=O)N1c1ccc(O)cc1)[C@@H](O)[C@H]3O	4908511	RUZJHGZWQGZKNT-XALSLBCYSA-N	289.287	-0.131	0	40	CBAB	
CN1CCN(c2ncc3c(=O)n(N)ccc3n2)CC1	9290427	CUJRIBVMCCXIJG-UHFFFAOYSA-N	260.301	-0.743	0	40	CBAB	
Cn1c(=O)c2c(SCCO)ccnc2n(C)c1=O	10217003	VNTWLFAGILUVGU-UHFFFAOYSA-N	267.310	-0.283	0	40	CBAB	
CN1C(=O)[C@@]2(NC(=N)NC(=S)N2)c2ccccc21	20799747	YFJILTOMRMWDBU-LLVKDONJSA-N	261.310	-0.182	0	40	CBAB	
CS(=O)(=O)N1CCN(CCNCc2cccnc2)CC1	62097425	KPTHAAMGFXDUDO-UHFFFAOYSA-N	298.412	-0.252	0	40	CBAB	
Cc1c(C(=O)O)n[nH]c1OCC(=O)N1CCOCC1	72209334	PVEVLQJLEFDGDH-UHFFFAOYSA-N	269.257	-0.346	0	40	CBAB	
O=C(CN1CCN(C[C@H](O)C2CC2)CC1)NC1CC1	85436854	FHKOWRBXAAPQNY-ZDUSSCGKSA-N	267.373	-0.347	0	40	CBAB	
CC(=O)N1CCN(C(=O)N[C@H](C)c2nncn2C)CC1	89913920	FLEQGRJCOARFSE-SECBINFHSA-N	280.332	-0.250	0	40	CBAB	
C[C@@H]1CN(C(=O)N[C@@H]2CCS(=O)(=O)C2)[C@H](C)CO1	95455014	JQFKMFVNGBAWPQ-OPRDCNLKSA-N	276.358	-0.008	0	40	CBAB	
Cn1nnnc1CN1C(=O)C(=O)N(C2CCCC2)C1=O	95958186	BHCBVNCOILIONY-UHFFFAOYSA-N	278.272	-0.557	0	40	CBAB	
CN(C)C[C@@]1(O)CCN(S(=O)(=O)c2cn[nH]c2)C1	257271482	MYNWCKLHRMQKKN-JTQLQIEISA-N	274.346	-0.903	0	40	CBAB	
CCCCC(=O)N1CC2(C1)CN(C)[C@@H](C(=O)NC)CO2	575406244	WGXUHBCHXHLEFX-LLVKDONJSA-N	283.372	-0.166	0	40	CBAB	
O=C(O)CCC(=O)N1CCN(c2ncccn2)CC1	157234	GOLFKHJNLTVYSL-UHFFFAOYSA-N	264.285	-0.010	0	40	CBAB	
O=C(O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	4000051	HLDUHCYBUVVDOT-GWOFURMSSA-N	269.253	-0.764	0	40	CBAB	
Cc1nn(C)cc1S(=O)(=O)NCc1cnn(C)c1	6527397	ZRBDZCPOBRAFPZ-UHFFFAOYSA-N	269.330	-0.059	0	40	CBAB	
CN(C)C(=O)CN1CCN(CC(=O)NC(C)(C)C)CC1	23249349	LBWGJGCTOLKWHT-UHFFFAOYSA-N	284.404	-0.393	0	40	CBAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CCO)c1	31646191	INEMCLMIAJFDBS-UHFFFAOYSA-N	274.342	-0.129	0	40	CBAB	
O=C([C@@H]1C[C@H](O)CN1)N1CCC[C@H](N2CCCC2)C1	37824271	IEOVCMRUMLQUTG-AVGNSLFASA-N	267.373	-0.204	0	40	CBAB	
CCOC(=O)c1cnn(-c2cc(=O)n(C)c(=O)n2C)c1N	39263908	SGVOQKPYNJTVOF-UHFFFAOYSA-N	293.283	-0.971	0	40	CBAB	
CN1CC[C@@H](C(=O)N2CCC[C@@H](C(N)=O)C2)CC1=O	44401585	XFFURLHSQSRWNI-NXEZZACHSA-N	267.329	-0.421	0	40	CBAB	
O=C(CCCNC(=O)c1cnccn1)N=c1[nH]cc[nH]1	79485571	VQNORWSSOIMBNN-UHFFFAOYSA-N	274.284	-0.230	0	40	CBAB	
C[C@@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)O	80197945	KHACJPBCVMCFSV-SNVBAGLBSA-N	256.258	-0.313	0	40	CBAB	in-vitro
CCS(=O)(=O)CCNCCS(=O)(=O)CC	82177396	FMAVTZRRECVWRY-UHFFFAOYSA-N	257.377	-0.555	0	40	CBAB	
O=C(CCn1cncn1)N[C@@H]1CCc2nccn2C1	89884731	LICPAUISWFJOKQ-SNVBAGLBSA-N	260.301	-0.004	0	40	CBAB	
C[C@@H](C1CC1)N(C)C(=O)Cn1ccc(=O)[nH]c1=O	89894149	KSCKEXUBGFFGAK-QMMMGPOBSA-N	251.286	-0.207	0	40	CBAB	
CN1C[C@H](C(=O)N2CCO[C@H](CC(=O)O)C2)CC1=O	91293473	JJDAPWWXULEUGL-RKDXNWHRSA-N	270.285	-0.833	0	40	CBAB	
O=C(NC[C@H](O)CN1CCOCC1)c1cc(F)ccc1O	95448180	YNOFGRISXUHOGU-NSHDSACASA-N	298.314	-0.046	0	40	CBAB	
CN1CCC(NC(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)CC1	225751904	BVBWFQUILKMNDO-USZNOCQGSA-N	280.324	-0.149	0	40	CBAB	
O=C(O)c1cccn(CCS(=O)(=O)NC2CC2)c1=O	225792124	WGOMRYWIAGZPHF-UHFFFAOYSA-N	286.309	-0.372	0	40	CBAB	
O=C(CN1CCC[C@@H](CO)C1)NC[C@H]1CCCO1	251271803	LYNZYMVFWRNLQV-VXGBXAGGSA-N	256.346	-0.014	0	40	CBAB	
COCC(=O)N[C@@H]1CN(Cc2cnn(C)c2C)C[C@H]1O	257303952	SJLMGOAASJVBOZ-VXGBXAGGSA-N	282.344	-0.964	0	40	CBAB	
Cn1nc(C(=O)N2CC[C@@]3(CCCO3)C(=O)C2)ccc1=O	585289925	XUBNZKXVXZGIOF-AWEZNQCLSA-N	291.307	-0.256	0	40	CBAB	
CC(=O)N1CCN(CC2(O)CCCCC2)C[C@@H](C(N)=O)C1	1848355510	HWKKGEXRCFVPSZ-CYBMUJFWSA-N	297.399	-0.053	0	40	CBAB	
O=C1NC(=O)[C@@H]2CN(c3nccn4nccc34)C[C@@H]12	1888903888	PYANLURUAOHBMV-HTQZYQBOSA-N	257.253	-0.562	0	40	CBAB	
O=CN[C@@]12C(=O)NC(=O)[C@]1(C(=O)O)C21CCCCC1	1638550	FVSJLNMNGGWTOQ-NWDGAFQWSA-N	266.253	-0.837	0	40	CBAB	
O=S1(=O)CC[C@@H](NCCNC(=S)S)C1	3865795	LFUNFJCDVVXHLV-ZCFIWIBFSA-N	254.402	-0.433	0	40	CBAB	
CC1(C)O[C@@H]([C@H](O)CO)[C@@H]([C@@H]2COC(=S)O2)O1	5203056	NJLXGKVZITUJKZ-VGRMVHKJSA-N	264.299	-0.440	0	40	CBAB	
CCOC(=O)C(=O)c1n[nH]c(C(=O)OC)c1C(=O)OC	5398528	UMXDHPQXWSIFHS-UHFFFAOYSA-N	284.224	-0.271	0	40	CBAB	
CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccccc1	12796887	ZUJDLWWYFIZERS-DGTMBMJNSA-N	297.307	-0.991	0	40	CBAB	
CNC(=O)NC(=O)[C@@H](C)Sc1nc(O)c2cn[nH]c2n1	24747076	MWUZRDRYYOYSDU-SCSAIBSYSA-N	296.312	-0.005	0	40	CBAB	
CN(C)C(=O)N1CCN(C(=O)c2cnn(C)c2)CC1	26933030	AXOUEHHFFJXEAB-UHFFFAOYSA-N	265.317	-0.141	0	40	CBAB	
CCOC(=O)c1c(CCCO)cnc2c(C(N)=O)cnn12	32625226	HYEDGXWPFFCPPU-UHFFFAOYSA-N	292.295	-0.070	0	40	CBAB	in-vitro
CCC(C)(C)NC(=O)Cn1ccc(=O)n(C)c1=O	32967790	YHTDNGHAOUNQNB-UHFFFAOYSA-N	253.302	-0.148	0	40	CBAB	
Cc1nnnn1-c1cccc(NC(=O)C(=O)NCCO)c1	40267930	IOCMISPEHMFZQN-UHFFFAOYSA-N	290.283	-0.982	0	40	CBAB	
O=C(CN1CCCC1=O)NC[C@H]1CCS(=O)(=O)C1	44720447	HAKHTPJUJARKEI-SECBINFHSA-N	274.342	-0.840	0	40	CBAB	
O=C(CN1CCC[C@H]1C(=O)N1CCOCC1)NC1CC1	48276363	YQWWMLJPQDTPCD-LBPRGKRZSA-N	281.356	-0.412	0	40	CBAB	
COc1ccc(C(N)=O)c(OCC(=O)N2CCNC2=O)c1	53224186	PXZORUMODUYVAJ-UHFFFAOYSA-N	293.279	-0.275	0	40	CBAB	
COC(=O)C1=NN2C(=NS(=O)(=O)c3ccccc32)N1	68589860	CIYREOGBZGEEEY-UHFFFAOYSA-N	280.265	-0.359	0	40	CBAB	in-vitro
CN1CCO[C@@H](CNCCC(=O)N2CCOCC2)C1	69568995	FAXLMIDQVDXTOK-LBPRGKRZSA-N	271.361	-0.845	0	40	CBAB	
CN(C)S(=O)(=O)CCCSc1n[nH]c(=O)n1C	71857487	GBBBVMKONDPKQJ-UHFFFAOYSA-N	280.375	-0.518	0	40	CBAB	
CC[C@H]1CN(C(=O)CN2CCC(=O)NC2=O)C[C@@H]1N(C)C	84735536	RIHIFTUPJDJCFG-QWRGUYRKSA-N	296.371	-0.273	0	40	CBAB	
O=C(O)c1nnn2c1C(=O)N(C[C@@H]1CCCO1)CC2	96517152	PDOGSSNAYPXIPP-ZETCQYMHSA-N	266.257	-0.389	0	40	CBAB	
CCc1ocnc1C(=O)N1CCN(C)C[C@H]1CN	97019723	XWMGFLQPLJYTKT-SECBINFHSA-N	252.318	-0.048	0	40	CBAB	
C[C@H]1CN(CC(=O)N[C@H]2CCCCNC2=O)C[C@@H](C)O1	106058144	CNEXAKYFPKYRIR-TUAOUCFPSA-N	283.372	-0.120	0	40	CBAB	
CN(C)S(=O)(=O)N1CCO[C@@H](c2cccc(N)n2)C1	257280240	OKASWIVPEGFVAS-SNVBAGLBSA-N	286.357	-0.157	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CCOC[C@H]2c2ccn[nH]2)c1	257297883	RJEMENOPIDVYJD-JTQLQIEISA-N	297.340	-0.095	0	40	CBAB	
CNC(=O)C[C@H]1CN(C(=O)[C@H]2CCOC2)Cc2ccnn21	585095475	ZEKGTUGBBMDFAG-JQWIXIFHSA-N	292.339	-0.061	0	40	CBAB	
CO[C@@]12N(C)C(=O)N(C)C(=O)[C@@]1(OC)N(C)C(=O)N2C	339590	YUNAFUMZKPLLPL-WDEREUQCSA-N	286.288	-0.850	0	40	CBAB	
COC(=O)C[C@@H](C[P@](=O)(O)CN(C)C=O)C(=O)OC	1758039	GIHFEUODVYYAJW-QMMMGPOBSA-N	295.228	-0.345	0	40	CBAB	
Cn1c(=O)c2[nH]c(-c3ccc(N)cc3O)nc2n(C)c1=O	6188072	AHIMCIVZJMWACP-UHFFFAOYSA-N	287.279	-0.085	0	40	CBAB	
COC(=O)[C@H]([C@@H](C(=O)OC)[P@@H](=O)O)[P@@H](=O)O	15188640	BPYIRXBRBUWDRR-IMJSIDKUSA-N	274.102	-0.996	0	40	CBAB	
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)C[C@@H]2O)c(=S)[nH]1	17417469	HXXLXUUYARXUGG-IKMPGZOFSA-N	283.313	-0.288	0	40	CBAB	
COc1ccc(OC[C@@H](O)CN2CCNC(=O)C2)cc1	33015113	NWZMAVRRMYEBPU-NSHDSACASA-N	280.324	-0.133	0	40	CBAB	
O=c1ccc(S(=O)(=O)NC[C@H]2CCCO2)c[nH]1	36828946	VFQJLRRDCAVUDK-MRVPVSSYSA-N	258.299	-0.168	0	40	CBAB	
CC(=O)c1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	37245976	DEVVKVWCFXPLGG-VJTDZRGJSA-N	298.291	-0.932	0	40	CBAB	
Cc1cc(C(N)=O)ccc1N1C[C@@H](C(N)=O)CC1=O	45953223	KJJCWDURCKVYLO-VIFPVBQESA-N	261.281	-0.068	0	40	CBAB	
COC(=O)CN1CCN(c2ncnc3c2cnn3C)CC1	55376686	RQDIXQQPFAXXRC-UHFFFAOYSA-N	290.327	-0.342	0	40	CBAB	
CC(C)N(C)S(=O)(=O)NCCCNS(C)(=O)=O	58308857	GZRKCLHGLCAXJK-UHFFFAOYSA-N	287.407	-0.900	0	40	CBAB	
C[C@@H]1C[C@H]1C(=O)N1CCN(CCS(C)(=O)=O)CC1	72256519	HDJSWBMUHACJNJ-GHMZBOCLSA-N	274.386	-0.169	0	40	CBAB	
Cc1n[nH]cc1C(=O)N1CCN(C(C)C)[C@@H](C(N)=O)C1	72350955	YDWUANREZNQZQP-LLVKDONJSA-N	279.344	-0.262	0	40	CBAB	
O=C(O)[C@@H](O)CNS(=O)(=O)c1cccc2cnccc12	90262625	XQTRPRLOBDKJKP-JTQLQIEISA-N	296.304	-0.041	0	40	CBAB	
CC(=O)N[C@H]1CCCN([C@H](C)C(=O)N2CCOCC2)C1	95951782	AMXYVLIPGBJOFE-YPMHNXCESA-N	283.372	-0.166	0	40	CBAB	
C[C@]1(C(N)=O)CN(C(=O)CN2CCCC2)CCO1	205686498	IPXOLASWQWQZEE-GFCCVEGCSA-N	255.318	-0.815	0	40	CBAB	
COCC(=O)NCc1nc(C)cc(N2CCOCC2)n1	206722482	PPRWUYUODRTUFW-UHFFFAOYSA-N	280.328	-0.116	0	40	CBAB	
Cc1cccc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)n1	257212843	CFENNWVKQAXXHQ-LLVKDONJSA-N	276.340	-0.121	0	40	CBAB	
COc1ncccc1C(=O)N1C[C@@H](O)[C@H](NC(C)=O)C1	257295535	QYSUIYCTDNKEMH-GHMZBOCLSA-N	279.296	-0.588	0	40	CBAB	
COC(=O)c1ccc(NC(=O)C[C@H]2NCCNC2=O)cc1	81675	FYQDLDQZUKTQQQ-LLVKDONJSA-N	291.307	-0.110	0	40	CBAB	
COC(=O)Cn1c(=O)cc(N)n(Cc2ccccc2)c1=O	3276902	WZXSDTZHRVOUCG-UHFFFAOYSA-N	289.291	-0.187	0	40	CBAB	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1C(F)(F)F	8698272	VSQQQLOSPVPRAZ-FSDSQADBSA-N	296.201	-0.804	0	40	CBAB	
CCCCNC(=O)C1CCN(CC(=O)NC(N)=O)CC1	29926860	CCJSAVBQXMYFNJ-UHFFFAOYSA-N	284.360	-0.190	0	40	CBAB	
O=C(N[C@@H]1CCCCNC1=O)c1ccc(=O)[nH]n1	40521987	QWLBPYHVEPIDKW-SSDOTTSWSA-N	250.258	-0.832	0	40	CBAB	
CC(C)(C)CN[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O	67896196	UCEYCODYLMRKRR-QMMMGPOBSA-N	287.291	-0.235	0	40	CBAB	biogenic,in-vitro
O=C([C@@H]1CC(=O)N(C2CCOCC2)C1)N1CCOCC1	85472766	KKSIOXJLVQEMOH-LLVKDONJSA-N	282.340	-0.127	0	40	CBAB	
O=C(O)[C@@H]1[C@@H](C(=O)N[C@H]2CCS(=O)(=O)C2)[C@H]2C=C[C@H]1C2	100001773	XIRXKFDSWCTJQG-QHZLYTNSSA-N	299.348	-0.187	0	40	CBAB	
NCC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1	205695842	PTHRGQMBSVRVDB-RKDXNWHRSA-N	263.288	-0.752	0	40	CBAB	
COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CO)cc1	242547685	KSEYSJHBMBXCDU-WOPDTQHZSA-N	271.338	-0.105	0	40	CBAB	
CCOCC(=O)N1CC[C@H](O)[C@@H](NC(C)=O)CC1	257300895	RWCNKMYNPSIPLO-QWRGUYRKSA-N	258.318	-0.489	0	40	CBAB	
Cc1noc(C)c1CCC(=O)N1CCN(C)[C@H](C(N)=O)C1	257312208	UMWHYSBBZLVTLL-LBPRGKRZSA-N	294.355	-0.148	0	40	CBAB	
CN1CCN(c2ncnc3c2ccc(=O)n3CCO)CC1	575413760	SURZIFGCTDGJOE-UHFFFAOYSA-N	289.339	-0.464	0	40	CBAB	
CCOC(=O)CCNC(=O)N1C[C@H]2C[C@H]1CS2(=O)=O	575615291	CFEACLATKVVXII-DTWKUNHWSA-N	290.341	-0.480	0	40	CBAB	
Cc1cc2c(N3C[C@H]4C(=O)NC(=O)[C@@H]4C3)nccn2n1	1888901158	DPTLLBYILVBOBF-RKDXNWHRSA-N	271.280	-0.253	0	40	CBAB	
CN1C[C@H]2CN(C(=O)c3cnn(C)c3)CC[C@@H]2OCC1=O	2037984731	LUECQGWBKYEFPF-RYUDHWBXSA-N	292.339	-0.261	0	40	CBAB	
Cc1nn(C)cc1C(=O)Nc1cnn(C)c1C(N)=O	2778817	QSAISGZUGANRNC-UHFFFAOYSA-N	262.273	-0.187	0	40	CBAB	
CCN(CCO)C[C@@H](O)Cn1cnc2c(N)ncnc21	5499507	SCFCBGSIBWJWTB-SECBINFHSA-N	280.332	-0.916	0	40	CBAB	
CNS(=O)(=O)c1ccc(NCCO)c(C(=O)O)c1	13276896	GFKXWZMIDYHZIH-UHFFFAOYSA-N	274.298	-0.303	0	40	CBAB	
C[C@@H](C(=O)NC(N)=O)N1CCN(c2nccs2)CC1	21334978	LYPNVVGJOVGAIN-QMMMGPOBSA-N	283.357	-0.152	0	40	CBAB	
CCOC(=O)C(NS(=O)(=O)C(F)F)C(=O)OCC	36818290	CCZCVEXLVUEBOS-UHFFFAOYSA-N	289.256	-0.377	0	40	CBAB	in-vitro
CN(Cc1cnn(C)c1)C(=O)CN(C)S(C)(=O)=O	46394416	LMNLLLWSCDOSIH-UHFFFAOYSA-N	274.346	-0.730	0	40	CBAB	
C[C@H]1CN(C(=O)NCCCNS(C)(=O)=O)C[C@H](C)O1	65453716	YMLVXAOYHQOOAM-UWVGGRQHSA-N	293.389	-0.256	0	40	CBAB	
O=S(=O)(N1CCOCC1)N1CC[C@H](c2cc[nH]n2)C1	72385328	UUASQMCNRROOPK-JTQLQIEISA-N	286.357	-0.224	0	40	CBAB	
Cn1cc(C(=O)NCc2nn(C)c(=O)c3ccccc23)nn1	75148920	FNMJZWJNQOQEMK-UHFFFAOYSA-N	298.306	-0.008	0	40	CBAB	
Cc1cc2ncc(C(=O)NC[C@@](C)(O)C(=O)O)c(C)n2n1	90275520	JYJYTMWCZKQRTR-CYBMUJFWSA-N	292.295	-0.088	0	40	CBAB	
O=C(O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)CO	247434640	VLSLNOKRBFUGQY-SNVBAGLBSA-N	281.264	-0.666	0	40	CBAB	
CN1C[C@H](NC(=O)c2cc(C3CC3)on2)[C@H](C(N)=O)C1	257327484	XBNDEYOGASNXOG-SCZZXKLOSA-N	278.312	-0.303	0	40	CBAB	
O=C(NCc1ccc(F)cc1)C(=O)NC[C@@]1(O)CCOC1	270026928	AHTMDSPXDBOECM-AWEZNQCLSA-N	296.298	-0.291	0	40	CBAB	
O=C(CN[C@@H]1COC[C@@H](O)[C@H]1O)NCc1ccc(F)cc1	643585348	BGIWGQLCMMAWQY-BZPMIXESSA-N	298.314	-0.848	0	40	CBAB	
NC(=O)CNC(=O)CNC(=O)OCc1ccccc1	1678293	DAJXGDMBDLXAAP-UHFFFAOYSA-N	265.269	-0.486	0	40	CBAB	in-vitro
OC[C@@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@@H]1O	3898171	XHRJGHCQQPETRH-PERBPWGJSA-N	286.675	-0.909	0	40	CBAB	
CC[C@H](CO)NC(=O)C(=O)NCc1ccc2c(c1)OCO2	4476478	STQPALIJRKLVGC-SNVBAGLBSA-N	294.307	-0.081	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](F)[C@H]1O	5163031	NDROMHJTAIXALV-PULFBKJNSA-N	267.264	-0.339	0	40	CBAB	
COC(=O)c1csc([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n1	5707511	VAZMWZPZBBMCQF-OSMVPFSASA-N	275.282	-0.916	0	40	CBAB	
O=C(O)C[C@@H](NS(=O)(=O)c1cccs1)C(=O)O	11691645	PNYWLWVDIMQUBL-RXMQYKEDSA-N	279.295	-0.046	0	40	CBAB	
CC(=O)NCCCNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	48433675	AZJMUTKSVHFIMB-NXEZZACHSA-N	293.389	-0.544	0	40	CBAB	
N[C@@H]1CCC[C@@H](C(=O)N2CCN(CCO)CC2)C1	55087248	IKOWSJBWBJNDMG-VXGBXAGGSA-N	255.362	-0.360	0	40	CBAB	
COc1cc(NCCN(C)S(C)(=O)=O)ncn1	65467494	LCJXLRBKKSNRDD-UHFFFAOYSA-N	260.319	-0.212	0	40	CBAB	
O=C(CN1CCCC[C@@H]1Cn1cncn1)N1CCNC1=O	71876189	HIXBRXFTXWHSCR-LLVKDONJSA-N	292.343	-0.316	0	40	CBAB	
O=C1CC[C@H](N2C(=O)[C@H]3CCCC[C@@H]3C2=O)C(=O)N1	105337314	IWKLKPPKVNKYPD-CIUDSAMLSA-N	264.281	-0.033	0	40	CBAB	
C=CC(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)C=C)CO[C@H]12	138356568	WGBBKFUVBMZIJK-IWXIMVSXSA-N	254.238	-0.020	0	40	CBAB	
CN(C)S(=O)(=O)N(C)CC(=O)NCC(C)(C)C	225961329	GAADOMHCFFJEBF-UHFFFAOYSA-N	265.379	-0.113	0	40	CBAB	
O=C([C@@H]1CN(c2ncncc2F)CCO1)N1CCOCC1	1888850385	WZBGZVVBMJLYOO-NSHDSACASA-N	296.302	-0.320	0	40	CBAB	
O[C@@H]1[C@H](O)O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O	4534304	FOLRUCXBTYDAQK-QYKGAGETSA-N	268.265	-0.460	0	40	CBAB	in-vitro
Nc1nonc1C(=O)NCCNC(=O)c1ccccc1	4556431	MHJRLPBVJRVZHZ-UHFFFAOYSA-N	275.268	-0.188	0	40	CBAB	
COC[C@@H]1O[C@H](n2cc(C)c(=O)n(C)c2=O)C[C@H]1OC	5338854	XUYFDMFCAKVUOO-VWYCJHECSA-N	284.312	-0.196	0	40	CBAB	
COc1ccccc1CNC(=O)C(=O)NC[C@H](C)O	9994259	KJIUFJMTXGPUIT-VIFPVBQESA-N	266.297	-0.192	0	40	CBAB	
CS(=O)(=O)NC1CCN([C@H]2CCCCNC2=O)CC1	10988910	XRLURWGZRQURQX-NSHDSACASA-N	289.401	-0.331	0	40	CBAB	
CNC(=O)CN1CCCN(CC(=O)NC(C)(C)C)CC1	25318834	APZIKWDIKIOKNA-UHFFFAOYSA-N	284.404	-0.345	0	40	CBAB	
CCN1C[C@H](C(=O)N(CCOC)CC(=O)O)CC1=O	49606782	RLCALEAPBUVOPE-SECBINFHSA-N	272.301	-0.586	0	40	CBAB	
NC(=O)c1ccc(CN2CCN(CCO)CC2)cc1	49933663	TVJWBKLUYDYLLO-UHFFFAOYSA-N	263.341	-0.105	0	40	CBAB	
Cc1ncsc1C(=O)N1CCO[C@H](C(N)=O)C1	50847058	MRSYZNUZSDRPOV-ZETCQYMHSA-N	255.299	-0.222	0	40	CBAB	
CS(=O)(=O)N1CCN(c2ncccc2C(N)=O)CC1	69390583	WEYQQJNDHPIKDH-UHFFFAOYSA-N	284.341	-0.738	0	40	CBAB	
COc1ccccc1C(=O)N1CCNC[C@@H]1C(N)=O	88662694	XRZDRLXICYUZQC-SNVBAGLBSA-N	263.297	-0.406	0	40	CBAB	
C[C@]1(O)[C@@H](O)[C@@H](CO)O[C@@H]1n1ccc2c(N)ncnc21	95743407	IRZRJANZDIOOIF-ULCXWNMLSA-N	280.284	-0.985	0	40	CBAB	
COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C(=O)O)cc1	218075104	FTFCFTFZQAOMAP-JFGNBEQYSA-N	285.321	-0.012	0	40	CBAB	
CCC(=O)Nc1nnc(S(=O)(=O)NCCOC)s1	225018840	PYPKQLDYTMXCME-UHFFFAOYSA-N	294.358	-0.189	0	40	CBAB	
O=C(N[C@@H]1CCc2n[nH]c(=O)cc2C1)c1ccc(=O)[nH]c1	225786624	SQBKTCSNSWLJGI-SNVBAGLBSA-N	286.291	-0.255	0	40	CBAB	
CNCC(=O)N(C)C[C@@]1(O)CCN(c2ncccn2)C1	257315018	UZNXVTRCUQAYHR-ZDUSSCGKSA-N	279.344	-0.904	0	40	CBAB	
CCOc1ccc(CNC(=O)C(=O)NCCO)cc1	408706888	HBQVNULUQQWOML-UHFFFAOYSA-N	266.297	-0.190	0	40	CBAB	
CN(C(=O)CCn1cccc1)[C@@H]1COC[C@@H](O)[C@H]1O	585286055	IFOZGCZYRDOOID-WZRBSPASSA-N	268.313	-0.543	0	40	CBAB	
CN(C)C(=O)[C@]1(C)CN(CC2(O)CCOCC2)CCO1	607853992	MWYRTOJTHQQTRR-ZDUSSCGKSA-N	286.372	-0.293	0	40	CBAB	
COCCN1CCOC[C@]2(C1)CN(C(=O)C1CC1)CCO2	2055816031	FZNFDEPEJXITIR-HNNXBMFYSA-N	298.383	-0.027	0	40	CBAB	
O=S(=O)(N[C@H]1CCCN(CCn2nccn2)C1)C1CC1	2086884497	APQOOFMWHPMUEU-NSHDSACASA-N	299.400	-0.176	0	40	CBAB	
C/C(NCCN1CCNCC1)=C1/C(=O)N=C(O)N=C1O	1273447	WAPXAOOYVCKMGA-UHFFFAOYSA-N	281.316	-0.834	0	40	CBAB	
C[C@H](OC(=O)Cn1cnc2ccccc2c1=O)C(N)=O	6545664	PYVVSZDIQBCNLS-QMMMGPOBSA-N	275.264	-0.187	0	40	CBAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(N)=O)C2=O)cc1	8735384	XSNSSZIIROFPBS-CYBMUJFWSA-N	277.280	-0.053	0	40	CBAB	
Cc1cc(C)n2nc(C(=O)N(C)CC(=O)O)nc2n1	37438223	QLEYANNORBNXLS-UHFFFAOYSA-N	263.257	-0.102	0	40	CBAB	
COCCNC(=O)C(=O)NC[C@H](O)c1ccc(C)o1	49026892	QOHWXLSFXPLYOD-VIFPVBQESA-N	270.285	-0.500	0	40	CBAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1[nH]nc2c1CCC2	49679051	HSXVRUASWKNSEB-ZETCQYMHSA-N	269.326	-0.185	0	40	CBAB	
COc1ccc(S(N)(=O)=O)cc1N1C(=O)CCC1=O	225585351	DXGADGYQXHMHON-UHFFFAOYSA-N	284.293	-0.004	0	40	CBAB	
COC(=O)[C@H]1CS(=O)(=O)[C@H](C(F)F)CC(=O)N1	225806669	BXCCVJUYXOQPPK-UHNVWZDZSA-N	271.241	-0.904	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)c2cncc(C)c2)C[C@H]1O	257209691	BRMSXBSHXXFOBH-VXGBXAGGSA-N	263.297	-0.289	0	40	CBAB	
COCC(=O)N[C@@H]1CN(Cc2[nH]cnc2C)C[C@H]1O	257290408	QCVMLADRQWTVSI-GHMZBOCLSA-N	268.317	-0.974	0	40	CBAB	
CC(=O)OCCn1c(C)c(COC(C)=O)c(=O)n(C)c1=O	385674	ODNOXQGRKWYXHE-UHFFFAOYSA-N	298.295	-0.518	0	40	CBAB	
COC(=O)CC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1	5660174	OUIZYQVGWWQRAP-QMMMGPOBSA-N	274.298	-0.675	0	40	CBAB	
c1cnc(N2CCN(c3ccc4nnnn4n3)CC2)cn1	11010809	FVNCFBDOUPXJMK-UHFFFAOYSA-N	283.299	-0.364	0	40	CBAB	
Cc1cc(C)n(CC(=O)N[C@@H]2CCS(=O)(=O)C2)n1	27982386	OARGNJLUQLVOBP-SNVBAGLBSA-N	271.342	-0.197	0	40	CBAB	
Cc1nnc2n1-c1nonc1-n1c(C(=O)O)nnc1-2	33383219	FFMQTWRCKAEXCI-UHFFFAOYSA-N	260.173	-0.782	0	40	CBAB	
COCCN1C[C@@H](C(=O)N(C)CCC(=O)O)CC1=O	37932026	NZSGQDUMBQOJGG-VIFPVBQESA-N	272.301	-0.586	0	40	CBAB	
Cc1n[nH]cc1CNS(=O)(=O)c1cn(C)cn1	52096515	JXCGJBATEJRNJB-UHFFFAOYSA-N	255.303	-0.070	0	40	CBAB	
Cn1ncc2c(N3CCCN(CC(N)=O)CC3)ncnc21	54389034	XZZOWACWIBIVTD-UHFFFAOYSA-N	289.343	-0.639	0	40	CBAB	
O=S1(=O)CC[C@H](CNC[C@@H]2CNc3ccnn3C2)C1	58325218	RXDZSQSJSNFFDU-GHMZBOCLSA-N	284.385	-0.051	0	40	CBAB	
COC(=O)[C@H]1CCCN1C(=O)CN(C)S(C)(=O)=O	72276918	AVPFAEIDHVNITL-MRVPVSSYSA-N	278.330	-0.958	0	40	CBAB	
O=C(NCC[C@@H](O)C1CC1)C(=O)NCC(F)(F)F	77108530	NMSLZFDMQXEVJN-SSDOTTSWSA-N	268.235	-0.058	0	40	CBAB	
O=C1C[C@H]2[C@H](CCN2C(=O)c2ccncc2)N1CCO	96081271	DZMKIDAHANAPEO-RYUDHWBXSA-N	275.308	-0.111	0	40	CBAB	
O=S1(=O)C[C@@H](O)[C@H](NS(=O)(=O)c2ccccc2)C1	111939135	CSTGVDVUBXIYPA-NXEZZACHSA-N	291.350	-0.877	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)c2ccnc(C)n2)C[C@H]1O	257314551	UXLJDIAXDUZTJD-GHMZBOCLSA-N	264.285	-0.894	0	40	CBAB	
C[C@@H]1NC(=O)COC12CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CC2	1565551539	SDTTYGVNFBWXAN-MEWQQHAOSA-N	294.351	-0.225	0	40	CBAB	
CCOC(=O)[C@@](C)(CC)Nc1n[nH]c(=O)[nH]c1=O	264343	NCJAXFJTHHYDCT-SNVBAGLBSA-N	256.262	-0.398	0	40	CBAB	
Cc1cc(-c2c(O)n(C)c(=O)n(C)c2=O)n(C)n1	1402364	GYLIQRAUEXFVOB-UHFFFAOYSA-N	250.258	-0.501	0	40	CBAB	
O=C(NCCO)c1cccc(C(=O)NCCO)c1	2559384	VKFJRODGSPLZTD-UHFFFAOYSA-N	252.270	-0.869	0	40	CBAB	
NC(=O)CC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O	5368568	FHBPKFKTFKDXTK-BOYPTNNESA-N	294.307	-0.264	0	40	CBAB	
O=C1CCC(C(=O)OCC(=O)NC2CCCC2)=NN1	5938211	GJFGHCXZZXYCCK-UHFFFAOYSA-N	267.285	-0.146	0	40	CBAB	
NC(=O)COC(=O)Cn1cnc2ccccc2c1=O	6547393	XLXTXZVZWLVXQR-UHFFFAOYSA-N	261.237	-0.575	0	40	CBAB	
CC(C)(CNC(=O)c1nccnc1N)N1CCOCC1	22869010	SKZNTFPILHBTLO-UHFFFAOYSA-N	279.344	-0.101	0	40	CBAB	
COc1nn(C)cc1C(=O)NCC(=O)Nc1ncccn1	49030623	NJALAHDGFQWKJS-UHFFFAOYSA-N	290.283	-0.413	0	40	CBAB	
CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1c[nH]c(=O)[nH]c1=O	61721510	HGMIOBADWSHESY-PHDIDXHHSA-N	267.241	-0.642	0	40	CBAB	
CCN(CC)CC(=O)N1CCS(=O)(=O)C[C@H]1C	96417852	YTGBGSPETKBJOZ-SNVBAGLBSA-N	262.375	-0.026	0	40	CBAB	
CCc1ocnc1C(=O)N1CCN(C)C[C@@H]1CN	97019721	XWMGFLQPLJYTKT-VIFPVBQESA-N	252.318	-0.048	0	40	CBAB	
O=C1NCCCC[C@@H]1Nc1ncnc2c1cnn2CCO	97199794	SXEJMRRRTDLMBE-JTQLQIEISA-N	290.327	-0.101	0	40	CBAB	
O=C(O)c1cc(-c2cc3n(n2)C[C@H](O)CO3)[nH]n1	685937095	ALQHKLYRGKZJIK-YFKPBYRVSA-N	250.214	-0.275	0	40	CBAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)CCOC)C1	2055771481	BJDLUMLGCAQMQA-CQSZACIVSA-N	294.355	-0.017	0	40	CBAB	
COC(=O)[C@@](O)(NC(=O)NC(C)=O)C(F)(F)F	2311989	IMTJFLKWZPDFQI-LURJTMIESA-N	258.152	-0.744	0	40	CBAB	
O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)NC1CC1	3543843	NWCXIJLJBPUWLK-UHFFFAOYSA-N	279.296	-0.002	0	40	CBAB	
Cn1c(N)c([C@@H]2OC(=O)c3ccccc32)c(=O)[nH]c1=O	9355664	FNEHKOZUGDEQOX-SECBINFHSA-N	273.248	-0.084	0	40	CBAB	
COc1ccccc1CNC(=O)C(=O)NCCN(C)C	9910043	WXGXXNMZICUSNE-UHFFFAOYSA-N	279.340	-0.011	0	40	CBAB	
O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1CCN1CCOCC1	17130601	ZWVVFZXPLQRADA-USZNOCQGSA-N	278.308	-0.743	0	40	CBAB	
CC(C)N(C)S(=O)(=O)N[C@H](C)C(=O)N(C)C	58312745	ITBJVCWAHIWZGJ-MRVPVSSYSA-N	251.352	-0.362	0	40	CBAB	
CN1CCN(S(=O)(=O)c2c[nH]ccc2=O)CC1	71221070	LGYVBHZVMCMPNX-UHFFFAOYSA-N	257.315	-0.689	0	40	CBAB	
CCN1CCN(S(=O)(=O)c2c[nH]ccc2=O)CC1	71221666	DFZZFSQNTGLVPX-UHFFFAOYSA-N	271.342	-0.299	0	40	CBAB	
CN(C)c1cc(C(=O)NCCc2n[nH]c(=O)[nH]2)ccn1	75092706	WUTYCYPNTOZWFU-UHFFFAOYSA-N	276.300	-0.469	0	40	CBAB	
Cc1cnn(CCC(=O)N2CCN(CCO)CC2)c1	78648398	GGXTVPWWSRCRBB-UHFFFAOYSA-N	266.345	-0.282	0	40	CBAB	
O=C(NC(CO)(CO)CO)OCc1ccccc1	170278389	MCMNTNJMDVMJQE-UHFFFAOYSA-N	255.270	-0.372	0	40	CBAB	in-vitro
CNC(=O)[C@@H]1CN(C(=O)c2ccc(C)nc2)CCN1	257273939	NIVRNTHUBUGDPO-NSHDSACASA-N	262.313	-0.450	0	40	CBAB	
CN1CCN(C(=O)c2cscn2)C[C@H]1C(N)=O	257277941	OACOFAPXJZMAAP-QMMMGPOBSA-N	254.315	-0.615	0	40	CBAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)C3(F)CCC3)C2)CN1C	575406737	RMDKEGJYJJGVCT-JTQLQIEISA-N	299.346	-0.464	0	40	CBAB	
CN(C)CC(=O)N1CC(F)(F)C[C@]2(CCNC2=O)C1	585093353	QSPHDTCUIRIDBD-LLVKDONJSA-N	275.299	-0.078	0	40	CBAB	
CNC(=O)[C@]1(C)CN(CC(=O)Nc2ccccn2)CCO1	19747063	QSVVXOULQVTOAO-AWEZNQCLSA-N	292.339	-0.143	0	40	CBAB	
CCN1C[C@H](C)Cn2c1nc1c2c(=O)[nH]c(=O)n1C	36696106	SLPYZMKESJIBMO-ZETCQYMHSA-N	263.301	-0.101	0	40	CBAB	
NC(=O)COC(=O)c1ccc(N2C(=O)CCC2=O)cc1	39476998	GLPODBDDTIGULI-UHFFFAOYSA-N	276.248	-0.018	0	40	CBAB	
CN(CCO)CC(=O)NC[C@H]1COc2ccccc2O1	70924399	VKLBLJGWUBGFEU-NSHDSACASA-N	280.324	-0.133	0	40	CBAB	
CCNC(=O)CCN1CCN(C[C@@H](C)O)[C@H](C)C1	71864498	YFQCKDWBLJGIOH-VXGBXAGGSA-N	257.378	-0.101	0	40	CBAB	
COC[C@](C)(CCO)NCC(=O)NC(=O)NC1CC1	75106355	MNGPOLZXQCMZKJ-LBPRGKRZSA-N	273.333	-0.648	0	40	CBAB	
C[C@H](CNC(=O)CC[C@H]1NC(=O)NC1=O)Cn1cccn1	97915191	LHJBXCDFQFLKET-NXEZZACHSA-N	293.327	-0.376	0	40	CBAB	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	217364409	QYIJJSRUJPRAMP-VHSXEESVSA-N	292.357	-0.770	0	40	CBAB	
O=C(NC[C@@H]1CC[C@@H]2NCCO[C@@H]12)c1ccnnc1	247526597	ZKNPCGIHNFWAOZ-DLOVCJGASA-N	262.313	-0.027	0	40	CBAB	
O=C(c1cccnc1)N1CC[C@@](O)(CN2CCOCC2)C1	257242441	ICMBLKNEWOVHSP-OAHLLOKOSA-N	291.351	-0.009	0	40	CBAB	
CCN1C(=O)CO[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]21	1565551749	RKVHPDDQXYIKSI-TUTUZKQUSA-N	280.324	-0.663	0	40	CBAB	
CC(=O)Nc1nonc1NC(=O)CSc1nncn1C	3627026	LVDSKWBNKVNWQN-UHFFFAOYSA-N	297.300	-0.113	0	40	CBAB	
N[C@@H](Cc1ccc(O)cc1)C(=O)NCCS(=O)(=O)O	6512370	CEMCDWBEMPVIEH-JTQLQIEISA-N	288.325	-0.734	0	40	CBAB	
NC(=O)c1ccc(OCC(=O)N2CCNC2=O)cc1	7987041	NZYYDOOFQGGLAT-UHFFFAOYSA-N	263.253	-0.284	0	40	CBAB	
O=C(O)CCCS(=O)(=O)NC1CCNCC1	42429575	YIPDOBYDVFQNCZ-UHFFFAOYSA-N	250.320	-0.477	0	40	CBAB	
Cc1csc(NC(=O)C[C@H]2NC(=O)NC2=O)n1	42848703	LMHVBACXFRMYBN-RXMQYKEDSA-N	254.271	-0.012	0	40	CBAB	
O=C(NCCCn1ccnc1)N[C@H]1CCS(=O)(=O)C1	54028531	URQLWIIJJZTQKP-JTQLQIEISA-N	286.357	-0.241	0	40	CBAB	
CCCOC(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	97599815	VWPVNKIVLUALJR-QMMMGPOBSA-N	294.311	-0.052	0	40	CBAB	
COc1cncc(C(N)=C2C(=O)OC(C)(C)OC2=O)n1	100664985	PSHIQISVLUTTDR-UHFFFAOYSA-N	279.252	-0.009	0	40	CBAB	
CC(C)(C)OC(=O)NC[C@H](C(=O)O)[C@H](O)C(=O)O	225805728	CTQDGDKIFCGDIC-WDSKDSINSA-N	263.246	-0.343	0	40	CBAB	
CN1CC[C@@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1	1614939773	YPJXVMCJGVLKFQ-CYBMUJFWSA-N	279.344	-0.391	0	40	CBAB	
CC(C)C[C@H]1NC(=O)[C@](O)(C(F)(F)F)NC1=O	2192250	BSGGWUAEUBZOCQ-XRGYYRRGSA-N	254.208	-0.102	0	40	CBAB	
O=C(CC(=O)NC[C@H]1CCCO1)NC[C@H]1CCCO1	3242735	YQZIBQSZKSDPLD-GHMZBOCLSA-N	270.329	-0.033	0	40	CBAB	
COC(=O)c1ccccc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4824068	INRJOAYAOGAYCI-WHOHXGKFSA-N	283.280	-0.676	0	40	CBAB	
CN(C)S(=O)(=O)N1CCC2(CC1)OCCO2	5573610	LNOBNMFTMSRUAA-UHFFFAOYSA-N	250.320	-0.368	0	40	CBAB	
COCCNC(=O)CN1C(=O)N[C@](C)(c2ccco2)C1=O	30343060	VAJCGJFOAZHGPQ-CYBMUJFWSA-N	295.295	-0.191	0	40	CBAB	
C[C@H](NC(=O)CCNS(C)(=O)=O)[C@H]1CCCO1	42484003	JOSZJFWTEGRKCC-DTWKUNHWSA-N	264.347	-0.391	0	40	CBAB	
C[C@@H](C(=O)NC[C@@H]1CCS(=O)(=O)C1)n1cccn1	45075770	HFHMHLWMAYPGRN-UWVGGRQHSA-N	271.342	-0.005	0	40	CBAB	
CCS(=O)(=O)NCCNC(=O)c1ccnc(C)n1	48290061	SMJUZXXUYXBHFC-UHFFFAOYSA-N	272.330	-0.546	0	40	CBAB	
O=C(CN1CCC[C@@H](CO)C1)NC[C@@H]1CCCO1	49774187	LYNZYMVFWRNLQV-NEPJUHHUSA-N	256.346	-0.014	0	40	CBAB	
CN1CCN(c2ncccc2CNC2=NCCN2)CC1	58326843	KUZNTPPEPIGTIU-UHFFFAOYSA-N	274.372	-0.118	0	40	CBAB	
Cc1snnc1C(=O)NCC(=O)N1CCOCC1	72239922	ZLXSCSCOZQMWPO-UHFFFAOYSA-N	270.314	-0.565	0	40	CBAB	
CNC(=O)[C@@H]1CNCCN1C(=O)c1ccc(F)cc1	89084915	JSVOFMYTZPKHKW-NSHDSACASA-N	265.288	-0.014	0	40	CBAB	
Cc1cc(C(=O)O)c(=O)n(CC(=O)NC[C@H]2CCCO2)n1	225961783	LYRUSKMXVHWSSB-SECBINFHSA-N	295.295	-0.455	0	40	CBAB	
CC(C)CN(C(=O)c1cocn1)[C@@H]1COC[C@@H](O)[C@H]1O	585287365	YTSMZKFNCMNBDY-UTUOFQBUSA-N	284.312	-0.107	0	40	CBAB	
CCCN(Cc1cn[nH]c1)[C@@H]1COC[C@@H](O)[C@H]1O	585292006	VFZBMNFAQJDJSK-UTUOFQBUSA-N	255.318	-0.258	0	40	CBAB	
CCc1cnc(N2CC[C@@]3(C2)NC(=O)NC3=O)nc1	1888844113	ZDTYEYJRYIJKLM-LBPRGKRZSA-N	261.285	-0.173	0	40	CBAB	
Oc1ccc(N2CCN(c3ccc4nncn4n3)CC2)nn1	2086992645	SUDQCONBHBWDPB-UHFFFAOYSA-N	298.310	-0.054	0	40	CBAB	
O=c1[nH]c(NCCCO)c(Br)c(=O)[nH]1	4558151	NBYMRXQPRVVEQY-UHFFFAOYSA-N	264.079	-0.380	0	40	CBAB	biogenic,in-vitro
CNS(=O)(=O)c1cccc(C(=O)NCCNC(C)=O)c1	6084437	MHFIZKADOLADIS-UHFFFAOYSA-N	299.352	-0.539	0	40	CBAB	
CCCS(=O)(=O)c1nnc(-c2nonc2N)n1C	12411390	FXVNRXBSHUGDFD-UHFFFAOYSA-N	272.290	-0.369	0	40	CBAB	
CC(C)NC(=O)CNC(=O)CNC(=O)c1ccco1	12859350	QZFYGJMCKQJYPH-UHFFFAOYSA-N	267.285	-0.350	0	40	CBAB	
O=C(CSc1ncn[nH]1)N[C@H]1CCS(=O)(=O)C1	21160894	DQRMDWFIMXMIGK-LURJTMIESA-N	276.343	-0.800	0	40	CBAB	
NS(=O)(=O)N1CCN(C(=O)CC2CCCC2)CC1	40217737	WXZVQAIJQPZUFU-UHFFFAOYSA-N	275.374	-0.086	0	40	CBAB	
COc1nn(C)cc1C(=O)NCC(=O)NCC(F)(F)F	49030641	NWTHRLFICQSPDK-UHFFFAOYSA-N	294.233	-0.163	0	40	CBAB	
CC(=O)NCCNC(=O)CNCCn1cc(C)cn1	75604386	RKFMGYMYNHASLA-UHFFFAOYSA-N	267.333	-0.967	0	40	CBAB	
O=C1NC[C@@H](C(=O)N[C@H]2COc3ccccc3C2)N1	89857896	DGFBPPMYRSQCOK-ZJUUUORDSA-N	261.281	-0.212	0	40	CBAB	
O=C(O)c1nnn2c1C(=O)N(C[C@H]1CCCO1)CC2	96517151	PDOGSSNAYPXIPP-SSDOTTSWSA-N	266.257	-0.389	0	40	CBAB	
Cc1nc(C2(NC(=O)C[C@@H]3NC(=O)NC3=O)CCC2)no1	97915178	NNDSHDGFFKSUDW-ZETCQYMHSA-N	293.283	-0.528	0	40	CBAB	
Cn1cc(C(=O)NC[C@@]2(OCCO)CCSC2)nn1	1565519745	ODBSUVDYAALKRV-NSHDSACASA-N	286.357	-0.571	0	40	CBAB	
CCc1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2033257168	ORTPIKXHHPMDKT-BJJPWKGXSA-N	284.308	-0.572	0	40	CBAB	
O=C(NCCCn1ccnc1)[C@@H]1C[C@]2(CNCCO2)CO1	2056226169	MCSIRRWOAPJHKY-JSGCOSHPSA-N	294.355	-0.463	0	40	CBAB	
C[C@H]1CC(=O)N=C(SCC(=O)N2CCOCC2)N1	8298127	XKEWGQNSSLMTGS-QMMMGPOBSA-N	271.342	-0.157	0	40	CBAB	
COC(=O)C12C3C4C1C1C2C3C41C(=O)N1CCOCC1	22115268	YYVJCPBOJUHIDA-UHFFFAOYSA-N	275.304	-0.244	0	40	CBAB	
CCCCN[C@H]1CS(=O)(=O)C[C@H]1NCC(=O)O	22593505	WGJQZZMFAUUWBD-DTWKUNHWSA-N	264.347	-0.784	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)C2CC2)C[C@@H](C)O1	29188841	DSXHZQYJBAASKX-AOOOYVTPSA-N	290.385	-0.048	0	40	CBAB	
CC(=O)NCCNS(=O)(=O)N1CCC(C)CC1	44299340	UZONAJJDOMPQFK-UHFFFAOYSA-N	263.363	-0.311	0	40	CBAB	
CN(C[C@H]1CCCO1)C(=O)Cn1ccc(=O)n(C)c1=O	53093122	OUGSOTNWHJFBCV-SNVBAGLBSA-N	281.312	-0.816	0	40	CBAB	
COCCN1CCN([C@H](C)C(=O)NC[C@H]2CCCO2)CC1	71886880	HCKAVOMESBEJOE-ZIAGYGMSSA-N	299.415	-0.066	0	40	CBAB	
Cn1ccnc1C(=O)N[C@@H]1CN[C@@H]2CCCO[C@@H]21	96056347	JZLFBXNWMQTWQU-BBBLOLIVSA-N	250.302	-0.331	0	40	CBAB	
O=C1CO[C@@H]2CN(CCO)C[C@H]2N1Cc1cccnc1	96246357	BOFGSPZOCIKBIY-CHWSQXEVSA-N	277.324	-0.515	0	40	CBAB	
CNC(=O)[C@@H]1CNCCN1C(=O)COc1ccccc1F	257305111	SOMAKCUCQLYBMF-NSHDSACASA-N	295.314	-0.249	0	40	CBAB	
CCO[C@@H]1CN(C(=O)c2ncn(C)n2)[C@@H]2COC[C@H]12	585108170	KCJWAAPDFZRZLS-IVZWLZJFSA-N	266.301	-0.309	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cnn(C)c2)[C@@H]1O	585286597	MRMRBIIJTYMTRF-MXWKQRLJSA-N	269.301	-0.733	0	40	CBAB	
O=C1O/C(=C(\O)CO)C(O)=C1OP(=O)(O)O	1560407684	RDIRAWRRCFTHRR-RQOWECAXSA-N	254.087	-0.816	0	40	CBAB	
CC(=O)OC[C@@]1(CC(=O)N2CCOCC2)CCCN1	1615119272	LBTLMTSVGBNFKS-ZDUSSCGKSA-N	270.329	-0.079	0	40	CBAB	
COCCc1nsc(N2CC(N3CCNC(=O)C3)C2)n1	1889074654	NKHMDIZEUCPHBE-UHFFFAOYSA-N	297.384	-0.653	0	40	CBAB	
CS(=O)(=O)CC(=O)N[C@H]1CCc2onc(CO)c2C1	2055729942	GVQBVPQGUBDTFE-ZETCQYMHSA-N	288.325	-0.815	0	40	CBAB	
C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1	4715023	WGXKZQWMINLDMP-AOCCWBLSSA-N	252.270	-0.301	0	40	CBAB	
CN(C)C(=O)COC(=O)CNC(=O)Cc1ccccc1	7428357	GIZHCZNEQOUKOS-UHFFFAOYSA-N	278.308	-0.023	0	40	CBAB	
CNC(=O)C(=O)NCC(=O)NCCc1ccccc1	9376154	GBWYEDHYRQZGGF-UHFFFAOYSA-N	263.297	-0.793	0	40	CBAB	
CCCN(CC(=O)O)C(=O)CN1C(=O)NC(C)(C)C1=O	38020115	KLUHVINAFXEGNZ-UHFFFAOYSA-N	285.300	-0.360	0	40	CBAB	
Cn1c(=O)n(CC(=O)NS(C)(=O)=O)c2ccccc21	40543973	OKMLOWJXGMFXSA-UHFFFAOYSA-N	283.309	-0.584	0	40	CBAB	
CCN1CCN(S(=O)(=O)c2cnn(C)c2)CC1	46033614	UZKNYXFRPKEBKU-UHFFFAOYSA-N	258.347	-0.254	0	40	CBAB	
COc1ccnc(N2CCN([C@H](C)C(N)=O)CC2)n1	49000582	MUDZSGONXXLTDM-SECBINFHSA-N	265.317	-0.519	0	40	CBAB	
NC(=O)CN1CCC(NC(=O)NC[C@H]2CCCO2)CC1	65411457	KNQYZUGIRFJOOM-LLVKDONJSA-N	284.360	-0.586	0	40	CBAB	
Cn1cnn(CC(=O)OC[C@H]2CCCCO2)c1=O	95457307	IBYVJWPOOFQXEH-SECBINFHSA-N	255.274	-0.306	0	40	CBAB	
CN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1csnn1	96081178	ICLQRCYFSQJXNS-JGVFFNPUSA-N	252.299	-0.017	0	40	CBAB	
O=C(c1cc[nH]n1)N1CCCn2nnc(CO)c2C1	96084331	ZVUQKKHSZOPIBK-UHFFFAOYSA-N	262.273	-0.460	0	40	CBAB	
CCN1C[C@@]2(COCCN(c3ncccn3)C2)OCC1=O	96241204	DYFSHDWXPOQVHZ-CQSZACIVSA-N	292.339	-0.069	0	40	CBAB	
COc1ccccc1[C@H](CNC(=O)C(N)=O)OC	96385260	YXUOTMUTRMIOHB-JTQLQIEISA-N	252.270	-0.016	0	40	CBAB	
C[C@@H](O)C[C@@H]1CCCN1CCNS(C)(=O)=O	97020850	UYVLPBUEOQTRGA-ZJUUUORDSA-N	250.364	-0.229	0	40	CBAB	
CCNC(=O)CN(C)[C@H](C)[C@H](C)S(C)(=O)=O	110591864	FSBMIDMYQIMYKB-BDAKNGLRSA-N	250.364	-0.124	0	40	CBAB	
Cc1cnc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)cn1	205694416	UZFFZFUBLOKCON-GHMZBOCLSA-N	250.302	-0.468	0	40	CBAB	
NC(=O)C(=O)NC[C@H](c1ccoc1)N1CCSCC1	253404027	QUPOAQZRVLMFIY-SNVBAGLBSA-N	283.353	-0.029	0	40	CBAB	
Cn1cc(CCC(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)cn1	257254271	KCKUSQWZKQCQBS-RYUDHWBXSA-N	292.339	-0.531	0	40	CBAB	
Cn1ccnc1S(=O)(=O)C1CN(C(=O)C2CC2)C1	585322424	LZMXXTXHDPHONP-UHFFFAOYSA-N	269.326	-0.185	0	40	CBAB	
CCN(C(=O)Cc1ccc(C)nc1)[C@@H]1COC[C@@H](O)[C@H]1O	643585432	KGDOZVLITVNTMY-NFAWXSAZSA-N	294.351	-0.098	0	40	CBAB	
O=C(NCCNCCNC(=O)C(F)(F)F)C(F)(F)F	1649629	RUXQXYHBGKXTHQ-UHFFFAOYSA-N	295.183	-0.067	0	40	CBAB	
NS(=O)(=O)c1cc2c(=O)oc(=O)[nH]c2cc1Cl	2541441	OJRUZZLZXHSTAH-UHFFFAOYSA-N	276.657	-0.218	0	40	CBAB	
CC(C)NC(=O)CN1CCN(C(=O)CCCC(=O)O)CC1	4704082	YLFSMIWNGXYTKN-UHFFFAOYSA-N	299.371	-0.090	0	40	CBAB	
C[C@H]1CN(C(=O)COC(=O)c2nccnc2N)C[C@@H](C)O1	12680034	BHRMMAKGNWXSOJ-DTORHVGOSA-N	294.311	-0.149	0	40	CBAB	
CC(=O)OC[C@@H](CO)CCn1cnc2cnc(N)nc21	22056046	OUMGIMAEASXOJH-SECBINFHSA-N	279.300	-0.030	0	40	CBAB	in-vitro
Cc1cnc(C(=O)NCCCN(C)S(C)(=O)=O)cn1	32915135	NGXWXLZONZFRSO-UHFFFAOYSA-N	286.357	-0.204	0	40	CBAB	
O=C(NCCN1CCNCC1)C(=O)Nc1cccc(O)c1	40286594	GQYHZLGVEDRSJT-UHFFFAOYSA-N	292.339	-0.648	0	40	CBAB	
O=C(Cn1cnnn1)Nc1ccc2c(c1)C(=O)NC2	58747435	URZPUTHEDOUYLT-UHFFFAOYSA-N	258.241	-0.445	0	40	CBAB	
O=C(NCCN1CCCC1)NC[C@@H]1CCS(=O)(=O)C1	65449571	UCKWGUFYWAMSAE-NSHDSACASA-N	289.401	-0.184	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)c2ccn(C)c(=O)c2)CC1	71881029	UMLSPTLKHMERRW-ZDUSSCGKSA-N	293.367	-0.086	0	40	CBAB	
C[C@H](O)CN1CCN(C(=O)COc2cccnc2)CC1	72253326	BRGPQDGNFOSMAX-LBPRGKRZSA-N	279.340	-0.015	0	40	CBAB	
C[C@@H]1C[C@@H](N2CCO[C@H](Cn3cncn3)C2)C(=O)O1	72253377	RYRJSDFWIJZPQJ-OUAUKWLOSA-N	266.301	-0.317	0	40	CBAB	
C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)N1CCOCC1	72282368	NIFFGCLOOBJYQO-NWDGAFQWSA-N	289.401	-0.268	0	40	CBAB	
CC(C)Nc1ncc(CN[C@@H](CO)C(=O)O)cn1	218765573	PXZJGXQKDYSJKC-VIFPVBQESA-N	254.290	-0.168	0	40	CBAB	
O=C(O)COCCOCCOCCN1C(=O)C=CC1=O	230833776	RBDYDQKDARVFDG-UHFFFAOYSA-N	287.268	-0.954	0	40	CBAB	in-vitro
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cc[nH]n1	585287721	CEONLAYHUMOFTR-MXWKQRLJSA-N	269.301	-0.090	0	40	CBAB	
CC(C)N1CCO[C@@]2(COCCN(S(C)(=O)=O)C2)C1	2055812549	WTBGIAOYCNZEGN-LBPRGKRZSA-N	292.401	-0.242	0	40	CBAB	
NNc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	2237365286	DKWPMBBYCSSQAC-VIFPVBQESA-N	288.263	-0.627	0	40	CBAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CCO	540765	XVAGOWMZWKFMQA-UHFFFAOYSA-N	279.300	-0.984	0	40	CBAB	
COc1ccc(C(=O)O[C@H]2[C@@H](OC)OC[C@@H](O)[C@H]2O)cc1	4933702	SUPLYEZVLKNYNH-BYNQJWBRSA-N	298.291	-0.055	0	40	CBAB	
O=C(CN1CCCCCC1=O)OCC(=O)N1CCNC1=O	5539258	QKSRAHPTMPGNRV-UHFFFAOYSA-N	297.311	-0.516	0	40	CBAB	
Cc1ccc2nc(CN3CCNC(=O)C3)cc(=O)n2c1	7420575	MBGMKQJPWNOVBF-UHFFFAOYSA-N	272.308	-0.065	0	40	CBAB	
COCCNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	13582053	VGHWHJZSGOINBJ-UHFFFAOYSA-N	299.308	-0.859	0	40	CBAB	
O=C(NCCN1CCOCC1)C(=O)NCc1ccsc1	13724059	IZVYCMDUKQPTHZ-UHFFFAOYSA-N	297.380	-0.187	0	40	CBAB	
CCC1(CC)NC(=O)N(Cc2nc(N)nc(N)n2)C1=O	14135286	JYEDPNFYIJBVRD-UHFFFAOYSA-N	279.304	-0.353	0	40	CBAB	
O=C(N[C@H]1CCSC1=O)C(=O)N[C@@H]1CCSC1=O	16157964	KRDXJUYKDDIXQO-OLQVQODUSA-N	288.350	-0.717	0	40	CBAB	
Cc1nn(C)c(C)c1NC(=O)C(=O)N1CCC[C@H]1C(N)=O	40268406	AAHDVWARJLIYKJ-VIFPVBQESA-N	293.327	-0.548	0	40	CBAB	
CS[C@@H](C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	44973182	IAUUOQMGFNAKGS-YFKPBYRVSA-N	257.315	-0.400	0	40	CBAB	
CN(C)c1cccc(C(=O)N2CCNC[C@H]2C(N)=O)c1	88663231	JDYRFWODDOEAOT-LBPRGKRZSA-N	276.340	-0.348	0	40	CBAB	
CN(C)S(=O)(=O)N[C@@H](CO)C[C@@H](O)C(C)(C)C	225453168	STVGQQPYPPOXNY-RKDXNWHRSA-N	268.379	-0.460	0	40	CBAB	
COC[C@H]1CN(C(C)=O)CCN(S(C)(=O)=O)C1	257246248	ITHCECJTYMMLJL-JTQLQIEISA-N	264.347	-0.627	0	40	CBAB	
CC(=O)N1C[C@@H]2CN(CC3CC3)CCN2[C@](C)(CO)C1	514288331	DMIJRLBQVHXARO-GJZGRUSLSA-N	281.400	-0.004	0	40	CBAB	biogenic,in-vitro
CN(C(=O)/C=C/c1cnc[nH]1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O	585289001	MDQNEJUQDWLGDN-NSQDGFDWSA-N	278.312	-0.494	0	40	CBAB	
CC(=O)c1ccc(N[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4478343	DAQDKFGAKRPDQJ-JZRPKSSGSA-N	283.280	-0.942	0	40	CBAB	
Nc1nc(N)nc(COc2cccc(-n3cnnn3)c2)n1	15553762	XUTLMCSCHCWTNP-UHFFFAOYSA-N	285.271	-0.409	0	40	CBAB	
O=S1(=O)C[C@H](N2CCCCC2)[C@@H](N2CCOCC2)C1	22870060	NCOYNTRWSWWXTL-STQMWFEESA-N	288.413	-0.030	0	40	CBAB	
CNS(=O)(=O)c1cccc(NC(=O)[C@H](C)N)c1	37019372	ZANSOQZCUCIROE-ZETCQYMHSA-N	257.315	-0.120	0	40	CBAB	in-vitro
CS(=O)(=O)N1CCOC[C@H](Cc2cccnn2)C1	72381725	GERXUBXWXDIIDL-SNVBAGLBSA-N	271.342	-0.073	0	40	CBAB	
C[C@@H]1CN(C(=O)CN2C(=O)CN(C)C2=O)C[C@@H]1N(C)C	76051651	QTIFNGFUJILFOR-ZJUUUORDSA-N	282.344	-0.711	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2snnc2C)[C@@H]2CCO[C@H]12	108525094	JXLKPCDPKXVQEM-DJLDLDEBSA-N	296.352	-0.178	0	40	CBAB	
Cc1nnc(S[C@@H]2CCS(=O)(=O)C2)[nH]c1=O	217341136	PEHFGVJFBFMXJU-ZCFIWIBFSA-N	261.328	-0.247	0	40	CBAB	
COc1ncc(C2=NO[C@H](C(=O)N3CCOCC3)C2)cn1	226079096	BTJCTMXBSDIEHK-NSHDSACASA-N	292.295	-0.163	0	40	CBAB	
CS(=O)(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1	257331950	XVAIUJCWJYGZIO-UWVGGRQHSA-N	259.331	-0.160	0	40	CBAB	
Cc1cc2nnn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C	4887647	WNWDJCXRQUOXOU-QNWHQSFQSA-N	279.296	-0.340	0	40	CBAB	
COc1ccc(S(N)(=O)=O)cc1N(C)S(C)(=O)=O	5554017	DBFKEKMFAUATHI-UHFFFAOYSA-N	294.354	-0.262	0	40	CBAB	
CCOC(=O)C(=O)N1CCN(c2ccc(OC)nn2)CC1	12444098	VWIXQSDIJQRTSH-UHFFFAOYSA-N	294.311	-0.303	0	40	CBAB	
C[C@@H](C(=O)NC(N)=O)N1CCN(C(=O)c2ccoc2)CC1	27468507	FPUHLVMYIQEIAT-VIFPVBQESA-N	294.311	-0.379	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCc1ccccn1	36708408	IDXXJTZAMUJZJX-UHFFFAOYSA-N	274.280	-0.374	0	40	CBAB	
NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	39935772	BNCJEZWKLUBUBB-ATZCPNFKSA-N	286.401	-0.213	0	40	CBAB	
Cc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cn1	40541905	YETDBIVOUZSPPW-UHFFFAOYSA-N	274.280	-0.444	0	40	CBAB	
C[C@H]1CN(C(=O)CN2C(=O)CN(C)C2=O)C[C@@H]1N(C)C	76051653	QTIFNGFUJILFOR-UWVGGRQHSA-N	282.344	-0.711	0	40	CBAB	
CCc1ncc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2O)cn1	643585652	VXDDMVLTAZUXGL-WZRBSPASSA-N	295.339	-0.209	0	40	CBAB	
Cn1ccnc(N2CC(C(=O)N3CCOCC3)C2)c1=O	2298183871	IAKKHJXVZNJEJH-UHFFFAOYSA-N	278.312	-0.925	0	40	CBAB	
O=CNc1nonc1NNc1nonc1NC=O	2347670	NEDPXFVPFMPSME-UHFFFAOYSA-N	254.166	-0.972	0	40	CBAB	
CNC(=O)NC(=O)COC(=O)c1ccccc1NCCO	5278437	GTZJIDUGXDYPLF-UHFFFAOYSA-N	295.295	-0.297	0	40	CBAB	
O=C(NCCO)[C@@H]1CCCN(c2ncccn2)C1	8992092	DJNDWFMQRNAVIZ-SNVBAGLBSA-N	250.302	-0.199	0	40	CBAB	
CNC(=O)CSc1nnc(N2CCNCC2)s1	26421904	JNSFIWHDXBZXPY-UHFFFAOYSA-N	273.387	-0.214	0	40	CBAB	
C[C@@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@H](O)[C@H](O)[C@H]1O	36428891	KTBXFUXBVKOEDM-HPMQQCADSA-N	268.265	-0.295	0	40	CBAB	biogenic
CS(=O)(=O)c1ccc(COC[C@H](O)CN)cc1	95096263	ILZQJLCLDYGJIB-SNVBAGLBSA-N	259.327	-0.074	0	40	CBAB	
Cn1cnn(Cc2nnnn2-c2ccccc2)c1=O	95442540	CPCXJDYNDDVMJE-UHFFFAOYSA-N	257.257	-0.394	0	40	CBAB	
CN(C)S(=O)(=O)CC(=O)OCC(=O)NC1CCCC1	96010297	MCJIOVXILLQPQB-UHFFFAOYSA-N	292.357	-0.520	0	40	CBAB	
Cn1nnc2c(C(=O)N3C[C@H](F)C[C@H]3CO)ccnc21	328662946	AYUZDYSLSQSYKX-SFYZADRCSA-N	279.275	-0.092	0	40	CBAB	
CCS(=O)(=O)N(CC(C)C)C[C@@H]1COC[C@@H](O)[C@H]1O	585291716	SFQUKWYYFWGVAA-UTUOFQBUSA-N	295.401	-0.338	0	40	CBAB	
CCCN(Cc1cnc(OC)nc1)[C@@H]1COC[C@@H](O)[C@H]1O	585292088	WUFYGYHZBHGKDM-UPJWGTAASA-N	297.355	-0.182	0	40	CBAB	
Cn1c(=O)c2c(ncn2Cc2ccccn2)n(C)c1=O	99496	NNKLCVWXYDDDDG-UHFFFAOYSA-N	271.280	-0.123	0	40	CBAB	
Cc1ccc(N(C[C@@H](O)[C@@H](O)[C@H](O)CO)N=O)cc1C	4023120	CFMVTIZLSNKVCX-JHJVBQTASA-N	284.312	-0.134	0	40	CBAB	
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)nc1N1CCCC1	5496582	RIUXMWGRUNVQMN-WOPDTQHZSA-N	295.339	-0.207	0	40	CBAB	
C[C@@H](CNC(=O)[C@@H]1CCCO1)NC(=O)[C@@H]1CCCO1	6249609	RWIQUFZTTGBHFU-DCAQKATOSA-N	270.329	-0.035	0	40	CBAB	
CC[C@H](C)NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	13581976	OGPYRUDRJQJPNQ-YFKPBYRVSA-N	261.303	-0.552	0	40	CBAB	
O=C(NCCCN1CCOCC1)C(=O)Nc1cccnc1	20665586	YOHFBFQBSAZQTP-UHFFFAOYSA-N	292.339	-0.141	0	40	CBAB	
COc1ccc([C@H](O)[C@H](C)N)cc1S(N)(=O)=O	22060800	YTIZMCMQKMNHLF-QUBYGPBYSA-N	260.315	-0.277	0	40	CBAB	in-vitro
Cc1nc(CC(=O)NCC(=O)NCC(=O)O)cs1	35383581	YTYAHBUUQHCSSP-UHFFFAOYSA-N	271.298	-0.689	0	40	CBAB	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O	37415005	MGZPCTYVXOSJPA-LURJTMIESA-N	272.282	-0.463	0	40	CBAB	
CC(C)N(C)S(=O)(=O)N[C@@H]1CCCCNC1=O	40528052	YUYVCWXBHJBQRN-SECBINFHSA-N	263.363	-0.170	0	40	CBAB	
CN(CC(=O)Nc1ncccc1O)[C@H]1CCS(=O)(=O)C1	44909998	JYZXRHACQRYWQX-VIFPVBQESA-N	299.352	-0.155	0	40	CBAB	
Cc1nc(S(=O)(=O)N2CC[C@H](C(=O)O)C2)cn1C	62132738	XOWMFVTYMINSSU-QMMMGPOBSA-N	273.314	-0.176	0	40	CBAB	
CNC(=O)c1cc(C2CCN(C(=O)CO)CC2)ncn1	72380840	IRSQTFWHSUTWBI-UHFFFAOYSA-N	278.312	-0.466	0	40	CBAB	
CS(=O)(=O)N1CCOC[C@H](Cc2ccncn2)C1	72381732	OTRXZHWPFXRDCJ-SNVBAGLBSA-N	271.342	-0.073	0	40	CBAB	
O=C(NCC[C@H](O)C1CC1)C(=O)Nc1ccon1	77108183	AJBLJVCIDXYCPT-QMMMGPOBSA-N	253.258	-0.110	0	40	CBAB	
Cc1nn(C(C)(C)C)c(=O)n1CC(=O)N1CCOCC1	96499906	HECSYWUYNDCYCF-UHFFFAOYSA-N	282.344	-0.033	0	40	CBAB	
Cc1ccc(CN(CCO)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	575422281	UOBZBTQYBYNEAN-ZIAGYGMSSA-N	299.392	-0.053	0	40	CBAB	
Cc1nc(S(=O)(=O)N2CC(Cn3cncn3)C2)cn1C	888107020	OFXGXWFGFMFBIS-UHFFFAOYSA-N	296.356	-0.359	0	40	CBAB	
Cc1nnc(CN2CCO[C@@H](C(=O)N3CCCC3)C2)n1C	1889101420	STLVVIKXQUNUDJ-GFCCVEGCSA-N	293.371	-0.053	0	40	CBAB	
CCN(CC)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	182564	HRIJEJDKCKJHEG-UHFFFAOYSA-N	293.327	-0.698	0	40	CBAB	
CC(C)OC[C@@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	4386285	XQCZYLVLEFVKGW-VIFPVBQESA-N	296.327	-0.780	0	40	CBAB	
O=C1CN(S(=O)(=O)c2cccc3nsnc23)CCN1	19078441	NPUITFZMEPGILH-UHFFFAOYSA-N	298.349	-0.188	0	40	CBAB	
Nc1cc2c(cc1-c1nnn(CC(=O)O)n1)OCO2	20120476	MXSUAZCDTSYZII-UHFFFAOYSA-N	263.213	-0.264	0	40	CBAB	
COC(=O)C[C@@H]1C(=O)NCCN1Cc1nc(C2CC2)no1	29428333	XKUTXBBTAKKMCX-SECBINFHSA-N	294.311	-0.190	0	40	CBAB	
COC(=O)[C@@H](CO)NC(=O)c1cccc(NC=O)c1O	31169424	OZJPROGTZULKHO-SECBINFHSA-N	282.252	-0.776	0	40	CBAB	biogenic,in-vitro
CCCN(CC(=O)O)C(=O)CN1C(=O)CN(C)C1=O	38020579	FUOXYBZDZLIDLG-UHFFFAOYSA-N	271.273	-0.796	0	40	CBAB	
O=C(O)[C@@H]1CN(C(=O)CCn2ccccc2=O)CCO1	43701236	CDWNZQJVOKYELQ-JTQLQIEISA-N	280.280	-0.450	0	40	CBAB	
O=C(CN1CCC[C@H](O)C1)N[C@H]1CCCCNC1=O	46055619	OOOKUGSDMDXCRV-QWRGUYRKSA-N	269.345	-0.772	0	40	CBAB	
O=C(O)[C@H](Cn1ccc(=O)[nH]c1=O)NC1CCCCC1	67896244	ZQNOFPBVNOHLRX-JTQLQIEISA-N	281.312	-0.088	0	40	CBAB	biogenic,in-vitro
CN(C)C1CCN(C(=O)CN(C)S(C)(=O)=O)CC1	89314067	NTADJDHPCWXHBK-UHFFFAOYSA-N	277.390	-0.570	0	40	CBAB	
CONC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21	97133582	XNHNXEJCINGKFU-UHFFFAOYSA-N	283.309	-0.255	0	40	CBAB	
Cc1nc(C2(NC(=O)C[C@H]3NC(=O)NC3=O)CCC2)no1	97915177	NNDSHDGFFKSUDW-SSDOTTSWSA-N	293.283	-0.528	0	40	CBAB	
CNC(=O)C1(C(=O)Nc2ccn(CCN(C)C)n2)CC1	106020458	GKQRWXFTRADKPW-UHFFFAOYSA-N	279.344	-0.091	0	40	CBAB	
O=S1(=O)C[C@@H](O)[C@H](NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)C1	170612136	MGBZZIDDRIAMOE-RMPHRYRLSA-N	257.355	-0.054	0	40	CBAB	
O=C(N[C@@H]1CCCC[C@@H](O)[C@@H]1O)C1CCNCC1	257231152	GFNCXRZUGCVGGA-IJLUTSLNSA-N	256.346	-0.233	0	40	CBAB	
Cc1cc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)no1	575422945	DRJHNPHTRLVTDU-RNFRBKRXSA-N	273.339	-0.157	0	40	CBAB	
Cc1cnc(C(=O)N2CC[C@@H](N3C(=O)CNC3=O)C2)cn1	585331697	SHLQXCNXLOPSKD-SECBINFHSA-N	289.295	-0.449	0	40	CBAB	
CNC(=O)NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O	3516764	FLCGUSBRQWOALL-ISVAXAHUSA-N	296.327	-0.057	0	40	CBAB	
Nc1nnc2nc(CC(=O)c3ccccc3)c(=O)[nH]n12	8655117	TVVFFKWKGQOOQJ-UHFFFAOYSA-N	270.252	-0.180	0	40	CBAB	
COC([C@H]1OCOC[C@H]1OC)[C@@H]1OCOC[C@@H]1OC	16891385	HUNOKSDALSJGKS-ZLERWKPPSA-N	278.301	-0.223	0	40	CBAB	
COC(=O)CCN(CCC(=O)OC)CCN1CC1	19365978	PACSQIVGCKMWPP-UHFFFAOYSA-N	258.318	-0.270	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1	48325405	CFXIBNDJLXKYHA-MRVPVSSYSA-N	296.356	-0.129	0	40	CBAB	
COCCN(CC(N)=O)Cc1cc(=O)n2ccsc2n1	58225177	ISSKZGAQKSHIPE-UHFFFAOYSA-N	296.352	-0.310	0	40	CBAB	
O=C(Cn1c(-c2ccccn2)noc1=O)N1CCOCC1	58290603	QWHNECUPVAIEAR-UHFFFAOYSA-N	290.279	-0.243	0	40	CBAB	
COC[C@@H](O)CN(C)C(=O)N[C@H]1CCCCNC1=O	65437129	ZEIACBBXYCRORL-UWVGGRQHSA-N	273.333	-0.696	0	40	CBAB	
O=C(O)[C@@H]1COCCN1C(=O)CCn1cccn1	88375751	SSVPIEGVYAIUBZ-VIFPVBQESA-N	253.258	-0.415	0	40	CBAB	
COCCNc1c(N2CCN(C)CC2)c(=O)c1=O	101676256	PXOQNSBLDMOBBX-UHFFFAOYSA-N	253.302	-0.907	0	40	CBAB	
COCCN1Cc2c([nH]c3cc(C)nn3c2=O)C1=O	104028482	DBFXSKPILDRESY-UHFFFAOYSA-N	262.269	-0.067	0	40	CBAB	
CC[C@H](C(N)=O)N1C[C@@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1	107141854	GATMHGBRWNOERW-BNOWGMLFSA-N	296.415	-0.265	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)CCn2ccnc2C)CCN1	257222862	DUXRHTUCPVLGPC-NSHDSACASA-N	279.344	-0.872	0	40	CBAB	
COc1cc(CCC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)on1	257313225	URLKUKFTCWBWFL-GHMZBOCLSA-N	283.328	-0.251	0	40	CBAB	
COC[C@@]1(CC(N)=O)CCCN1C(=O)CN1CCOCC1	585276683	HHBNGPBNXNGETR-AWEZNQCLSA-N	299.371	-0.798	0	40	CBAB	
CC(=O)N[C@H]1CCN(C(=O)/C=C/c2cnc[nH]2)CC[C@@H]1O	585291529	PTVNHIHGPGNSMG-IVPXFZNXSA-N	292.339	-0.089	0	40	CBAB	
COC[C@H]1CN(C(=O)c2ncn(C)n2)Cc2cn(C)nc21	1565548024	WJJRZTWEBOHXGE-SNVBAGLBSA-N	290.327	-0.065	0	40	CBAB	
N[C@H](CCCC[C@H](C(=O)O)P(=O)(O)O)C(=O)O	2139785	MBNZSMCURPDTOH-PHDIDXHHSA-N	269.190	-0.410	0	40	CBAB	biogenic
CC(=O)c1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4037541	PUVMKNXMLUAURC-NDBYEHHHSA-N	267.281	-0.260	0	40	CBAB	
COC(=O)CNC(=O)CNC(=O)c1ccc(Cl)nc1	4776553	XARKIZFFRVCFIG-UHFFFAOYSA-N	285.687	-0.246	0	40	CBAB	
O=C1CN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CCN1	10109368	KQSJZDYOYBMPLE-UHFFFAOYSA-N	286.291	-0.576	0	40	CBAB	
CN(C)CCCNC(=O)c1nnc(=S)[nH]c1O	16940840	PKNHDUFOJJDBFZ-UHFFFAOYSA-N	257.319	-0.079	0	40	CBAB	
NCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2	19898670	QASJHHSCDNELRH-UHFFFAOYSA-N	251.286	-0.352	0	40	CBAB	
CC(=O)N1CCN(Cc2nc(N)nc(N(C)C)n2)CC1	27342269	CWJRINQLOBRANW-UHFFFAOYSA-N	279.348	-0.816	0	40	CBAB	
CCN(CCC(=O)O)C(=O)[C@H]1CCCN1S(C)(=O)=O	38022438	FGJLMWXRJCZDMM-SECBINFHSA-N	292.357	-0.266	0	40	CBAB	
CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	44295522	FYKBVZYSSPIJEY-UHFFFAOYSA-N	297.336	-0.833	0	40	CBAB	
C[C@H]1CN(C(=O)CN(C)S(C)(=O)=O)[C@@H](C)CO1	46214258	KOAZLKMMDHLHJY-IUCAKERBSA-N	264.347	-0.486	0	40	CBAB	
O=C(NCCNc1ccccn1)N[C@@H]1CCS(=O)(=O)C1	47500480	NHRWMIYBIDEAAA-SNVBAGLBSA-N	298.368	-0.020	0	40	CBAB	
CCCOC(=O)Cc1nc2c([nH]1)c(=O)[nH]c(=O)n2C	95469521	PFJBISBXJSTDDV-UHFFFAOYSA-N	266.257	-0.554	0	40	CBAB	
COC(=O)CSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	100489379	IPKBUECCHPXQEE-UHFFFAOYSA-N	284.297	-0.775	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO	218135331	FWHPYDQFHGEZJF-UTUOFQBUSA-N	285.321	-0.385	0	40	CBAB	
COC[C@@]1(CC(N)=O)CN(Cc2ccnc(C)n2)CCO1	585275357	CXNQVKGJAHKVGS-CQSZACIVSA-N	294.355	-0.122	0	40	CBAB	
Cn1c(O[C@@H]2CCCC[C@H]2N)cc(=O)n(C)c1=O	1776008983	FBFPNQBZPSXNAJ-RKDXNWHRSA-N	253.302	-0.267	0	40	CBAB	
Cn1c(N)c(NC(=O)c2cccs2)c(=O)n(C)c1=O	339387	YSTCGIKHSIXWOR-UHFFFAOYSA-N	280.309	-0.020	0	40	CBAB	
CCOC(=O)CCC(=O)[C@H](NC(C)=O)C(=O)OCC	1701789	ZKEYPDVNEZHDAP-NSHDSACASA-N	273.285	-0.033	0	40	CBAB	
C[C@@H](O)CNC(=O)CSC1=NC(=O)C[C@@H](C)N1	6175560	ONHFKZLERUCGJA-RNFRBKRXSA-N	259.331	-0.519	0	40	CBAB	
NC(=O)CSc1nnc2[nH]c(=O)c3c(n12)CCCC3	9520361	ZVZQUMDCWQXXGC-UHFFFAOYSA-N	279.325	-0.126	0	40	CBAB	
OC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H](O)[C@H]1O	22054386	BFDDOTZWMOKUCD-OFHVYEONSA-N	285.687	-0.304	0	40	CBAB	in-vitro
CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)N1CCN(CCO)CC1	34926342	AODQYMOBHVHVCZ-VHSXEESVSA-N	270.329	-0.520	0	40	CBAB	
CCOC(=O)CCN(CC(=O)NC(N)=O)CC1CC1	58174891	NTOIRRCNNNAADF-UHFFFAOYSA-N	271.317	-0.154	0	40	CBAB	
O=C1CNC(=O)N1CCN1CCO[C@@H](Cn2cccn2)C1	71876623	LVXRANJXCYVCII-LLVKDONJSA-N	293.327	-0.864	0	40	CBAB	
CCn1nc(C)c2nnn(CC(=O)N3CCCC3)c(=O)c21	96182361	KHSHUTSVLJHSJU-UHFFFAOYSA-N	290.327	-0.061	0	40	CBAB	
Cn1cccc(S(=O)(=O)N2CC[C@@H](C(=O)O)C2)c1=O	96516512	RWLUTGVHBPLPJG-MRVPVSSYSA-N	286.309	-0.520	0	40	CBAB	
C[C@H](O)[C@H](NCc1cnc(N(C)C)nc1)C(=O)O	218766768	FZCJTURXPYUGAL-CBAPKCEASA-N	254.290	-0.534	0	40	CBAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1ncccn1	585287941	IWSRFFQUTKVYOD-MXWKQRLJSA-N	281.312	-0.023	0	40	CBAB	
O=C1CO[C@@H](CN2CCC[C@H](NC(=O)C3CC3)C2)CN1	2086929487	STYBREFONYFFDU-NWDGAFQWSA-N	281.356	-0.508	0	40	CBAB	
CNC(=O)c1ccc(NC(=O)Cn2cnnn2)cc1	12592017	KXYGFFNXQQEBOG-UHFFFAOYSA-N	260.257	-0.329	0	40	CBAB	
N[C@H](CCC(=O)N[C@H](Cc1ccccc1)C(=O)O)C(=O)O	15261557	XHHOHZPNYFQJKL-GHMZBOCLSA-N	294.307	-0.009	0	40	CBAB	endogenous,in-man
O=C1c2ccccc2C(=O)N1C[C@@H](O)CN1CCOCC1	19805082	KRPPDJHRNRJDAE-NSHDSACASA-N	290.319	-0.024	0	40	CBAB	
COC(CN1CCN(CC(OC)OC)CC1)OC	22917888	FSRHQXHUHBDFFP-UHFFFAOYSA-N	262.350	-0.158	0	40	CBAB	
Cn1c(=O)c(-c2noc(O)n2)nn(-c2ccccc2)c1=O	32918666	YPBAGIQPIWCQHE-UHFFFAOYSA-N	287.235	-0.313	0	40	CBAB	
Cc1ccc(S(=O)(=O)NCCCO)cc1C(N)=O	35102164	PGGQMPPIDXVYOK-UHFFFAOYSA-N	272.326	-0.245	0	40	CBAB	
O=C1Cc2cc(S(=O)(=O)N3CCNCC3)ccc2N1	36048050	SGGCOSCNYUWLKL-UHFFFAOYSA-N	281.337	-0.225	0	40	CBAB	
Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)on1	36398077	KJYCMUWDUJMIDS-UHFFFAOYSA-N	273.314	-0.300	0	40	CBAB	
CS(=O)(=O)N1CCN(C(=O)NC[C@H]2CCCO2)CC1	44891045	ZXPIBMZBNCMSIG-SNVBAGLBSA-N	291.373	-0.548	0	40	CBAB	
C[C@@H](C(=O)NC[C@H]1CCS(=O)(=O)C1)n1cncn1	45257413	KUKARVCXDJUFEJ-DTWKUNHWSA-N	272.330	-0.610	0	40	CBAB	
CSc1ncc2c(n1)O[C@@H]1CNC[C@@H]1NC2=O	45796127	QCHXVCCBRSNZBJ-NKWVEPMBSA-N	252.299	-0.339	0	40	CBAB	
O=C(CN1CCCCCC1=O)N[C@H]1CCS(=O)(=O)C1	48311689	FWQDBZHUAQPCSB-JTQLQIEISA-N	288.369	-0.308	0	40	CBAB	
CCNC(=O)NC(=O)[C@H](C)N(C)CCC(=O)NC	58355782	IJIPAVGINNJGQB-QMMMGPOBSA-N	258.322	-0.712	0	40	CBAB	
NC1=NC(=O)[C@H]([C@]2(O)C(=O)Nc3ccccc32)S1	96834552	VDRMAROPOXATEN-HQJQHLMTSA-N	263.278	-0.217	0	40	CBAB	biogenic
O=C(NN1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O)c1ccncc1	104149042	NVCGMWMNCPYAHY-DBIOUOCHSA-N	285.259	-0.335	0	40	CBAB	
Cc1ccnc([C@H]2CCN(C(=O)CNS(C)(=O)=O)C2)n1	257317570	VKIPYUDCUDZRSY-JTQLQIEISA-N	298.368	-0.350	0	40	CBAB	
O=S1(=O)C[C@@H](O)[C@@H](NCCNCc2ccccc2)C1	575421502	QUHZNQIXBQVUKV-QWHCGFSZSA-N	284.381	-0.476	0	40	CBAB	
CN1C(=O)COC[C@@H]2CN(Cc3nncn3C)CC[C@H]21	1888834414	YVOHBHGZQMKFNO-WDEREUQCSA-N	279.344	-0.506	0	40	CBAB	
CC(C)[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CC1CCOCC1	2037971258	LAUBQDMZKDWTGI-RQJABVFESA-N	273.373	-0.164	0	40	CBAB	
Cc1nc([C@H]2CC[C@@H](O)[C@H](NS(C)(=O)=O)C2)n(C)n1	2332241505	BGXPFBOWGLVJCE-IVZWLZJFSA-N	288.373	-0.330	0	40	CBAB	
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=S)[nH]c1=O	2510815	PISWNSOQFZRVJK-CSMHCCOUSA-N	258.299	-0.145	0	40	CBAB	
Cn1cc(C(=O)O)c(C(=O)NCCN2CCOCC2)n1	12358002	RXNAQFCTRGPPDP-UHFFFAOYSA-N	282.300	-0.820	0	40	CBAB	
O=C(Cn1cncn1)N1CCN(c2ncccn2)CC1	12961603	WQUPPCZOIWUBIP-UHFFFAOYSA-N	273.300	-0.583	0	40	CBAB	
COCC(=O)N1CCN(C(=O)c2ccn[nH]2)CC1	46003740	LALZRMZWEZSURO-UHFFFAOYSA-N	252.274	-0.660	0	40	CBAB	
NS(=O)(=O)[C@H]1CCCN(C(=O)Cc2cccnc2)C1	54293195	PONWWWKMZMRIEB-NSHDSACASA-N	283.353	-0.096	0	40	CBAB	
O=C(CN1CCCC1=O)NCCN1CCOCC1	61476291	WVTRYBUCBGTOFH-UHFFFAOYSA-N	255.318	-0.943	0	40	CBAB	
CC[C@H]1CN(CCN2C(=O)CNC2=O)CCN1CCOC	69738078	UZKCTOOZOQFZQJ-LBPRGKRZSA-N	298.387	-0.419	0	40	CBAB	
COC[C@@](C)(O)CNS(=O)(=O)c1cccnc1	70644022	TYAJKXGYUNONFZ-JTQLQIEISA-N	260.315	-0.243	0	40	CBAB	
O=C1CNC(=O)N1CCN1CCC[C@@H]1Cn1cccn1	71875642	OAMXGDKPEPUQAB-LLVKDONJSA-N	277.328	-0.101	0	40	CBAB	
COCCN1C[C@H]2CN(C(=O)C3CC3)CCN2C1=O	77266383	LKAFQTUNCSVDIO-LLVKDONJSA-N	267.329	-0.009	0	40	CBAB	biogenic,in-vitro
CCCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1	78361537	IVJKMBXQRPUBOM-UHFFFAOYSA-N	283.372	-0.211	0	40	CBAB	
COC(=O)CNC(=O)C1(n2cnnn2)CCCCC1	95476167	XPPNNQPFMULJKH-UHFFFAOYSA-N	267.289	-0.378	0	40	CBAB	
CN1C(=O)[C@@]2(C[C@@H]2C(=O)NCCN)c2ccccc21	96243445	SLELVYWBQPXNDR-YGRLFVJLSA-N	259.309	-0.004	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(N)C(=O)O	242575096	NSDLNZPQGPWIEN-IQJOONFLSA-N	255.295	-0.021	0	40	CBAB	
CC(=O)N[C@H]1CCN(C(=O)c2cnc(C)cn2)CC[C@@H]1O	257263806	LRNLBGQHVDXWHP-AAEUAGOBSA-N	292.339	-0.113	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)CCn1nccc1C	585182326	LRVKGCFOYBHXNS-NEPJUHHUSA-N	293.371	-0.626	0	40	CBAB	
COC(CNC(=O)C(=O)N[C@@H](C)c1cccnc1)OC	1889022028	MWMBXHJXMORBLR-VIFPVBQESA-N	281.312	-0.006	0	40	CBAB	
CN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@@H](CO)C[C@H]1O	1697896	LNYKKRFEGRMIGR-OPVBNTEQSA-N	294.315	-0.885	0	40	CBAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)c1cnn(Cc2ccccc2)n1	5774046	LFRIJEHIDUDBRU-FRRDWIJNSA-N	279.296	-0.926	0	40	CBAB	
O=C(O)c1cccnc1N1CCN(CCO)CC1	26466233	CQRGFILLDOIDOS-UHFFFAOYSA-N	251.286	-0.106	0	40	CBAB	
NC(=O)c1ccccc1NC(=O)Cn1ncccc1=O	36708979	FIWZVKSPOSNJHJ-UHFFFAOYSA-N	272.264	-0.019	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)N2CCOCC2)CCO1	44896250	HOXBJTOMXHGXPU-VIFPVBQESA-N	250.320	-0.716	0	40	CBAB	
CC[C@@H](C)NC(=O)CN1CCN([C@H]2CCOC2=O)CC1	65564796	FVISTPXGVYOALR-NEPJUHHUSA-N	283.372	-0.166	0	40	CBAB	
CN1CCCNCCN(CCN)CCCN(C)CC1	68604152	RHIUGGYIKVJTKH-UHFFFAOYSA-N	271.453	-0.506	0	40	CBAB	
C[C@]1(C(=O)N2CCOCC2)CN(c2ccncn2)CCO1	72379759	ZIWLPAYVZBSCJO-CQSZACIVSA-N	292.339	-0.069	0	40	CBAB	
C[C@@H](CNC(=O)NCc1cc[nH]n1)N1CCOCC1	89901076	QJDUGVDNRDPYMP-JTQLQIEISA-N	267.333	-0.070	0	40	CBAB	
C[C@@H](Cn1cncn1)NC(=O)[C@H]1CCN(C)C(=O)C1	95954473	JIMNZQJHJNMIPX-UWVGGRQHSA-N	265.317	-0.349	0	40	CBAB	
O=C(NC[C@@H]1CCCO1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O	101942128	WTXGQSXRJUJEMT-MFDAYCCISA-N	267.281	-0.064	0	40	CBAB	
CC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@H]2OC(C)(C)O[C@@H]21	253491516	MWHWTXULRQTAPZ-ZOZBQHSOSA-N	262.258	-0.852	0	40	CBAB	
C[C@@H]1NCCN(C(=O)NC[C@H]2CNCCCO2)[C@@H]1C	333490469	DFEMGRQAMUUCNL-QJPTWQEYSA-N	270.377	-0.243	0	40	CBAB	
Nc1ccccc1N1C(=O)N[C@H]2CS(=O)(=O)C[C@@H]21	575420739	JUZQZBTYKDWVLF-WPRPVWTQSA-N	267.310	-0.036	0	40	CBAB	
COCc1cn([C@H]2CCN(C(=O)N3CCNC3=O)C2)nn1	585149803	XXPBARDESXKRPY-JTQLQIEISA-N	294.315	-0.184	0	40	CBAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)N1CCOCC1	4294801	FPLBPRMBENXSGL-RGOKHQFPSA-N	253.254	-0.501	0	40	CBAB	
NC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N	4985052	ZITKAQQQRZKMGA-UHFFFAOYSA-N	261.241	-0.280	0	40	CBAB	
O=C(O)CNS(=O)(=O)c1ccccc1C(=O)O	5771091	DLVVOYBOVKTBAC-UHFFFAOYSA-N	259.239	-0.252	0	40	CBAB	
O=C(O)CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O	32789979	QPFQYMONYBAUCY-ZXFLCMHBSA-N	276.314	-0.522	0	40	CBAB	
NC(=O)C[C@H](N)C(=O)NCc1ccc(F)cc1F	51017821	YBUFTUSQBQRLEO-VIFPVBQESA-N	257.240	-0.216	0	40	CBAB	
Cc1nn(C)cc1[C@@H]1[C@H](C(N)=O)[C@@H](C)Nc2ncnn21	104611257	OUHGTOJCCYQMHG-SZEHBUNVSA-N	275.316	-0.175	0	40	CBAB	
O=CNc1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	217407594	XRFLQSABKQTTMY-GHMZBOCLSA-N	270.310	-0.175	0	40	CBAB	
O=C(NCc1ccn2ccnc2c1)[C@@H]1COCCN1	262664131	ILMKSEDVJDYRCK-NSHDSACASA-N	260.297	-0.061	0	40	CBAB	
O=C(O)C1=C(CO)O[C@]2(O)c3ccccc3C(=O)[C@@]12O	4026726	LCIVSOVUGDIACQ-QWHCGFSZSA-N	278.216	-0.880	0	40	CBAB	biogenic
COC(=O)CNC(=O)CCC(=O)NCc1ccco1	4675006	FRWARRQOOKOVPM-UHFFFAOYSA-N	268.269	-0.035	0	40	CBAB	
CCc1cccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	6648821	ORTPIKXHHPMDKT-ZSLBOAEBSA-N	284.308	-0.572	0	40	CBAB	
Cc1nnc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)o1	7064822	LDOGSUXSJFSCEC-UHFFFAOYSA-N	276.256	-0.827	0	40	CBAB	
C/C=C/Cn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C	12377496	RASAOWFNMQFJFL-SNAWJCMRSA-N	293.327	-0.586	0	40	CBAB	biogenic
COc1cc(OC)nc(NC(=O)CN2CCNCC2)n1	23292123	KJAQOGKHBNFPDW-UHFFFAOYSA-N	281.316	-0.663	0	40	CBAB	
C[C@@H](NC(=O)NC(C(N)=O)C(N)=O)c1cccs1	29732629	ZISPQRJBFIFXDU-RXMQYKEDSA-N	270.314	-0.553	0	40	CBAB	
CCCN(CC(=O)O)S(=O)(=O)c1cnn(C)c1	38020902	BUBROLNBXDFEAA-UHFFFAOYSA-N	261.303	-0.095	0	40	CBAB	
C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)O	40544280	PJIPZRMUKZHCDJ-SECBINFHSA-N	279.300	-0.219	0	40	CBAB	
O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)N1CCOCC1	71792693	FPLBPRMBENXSGL-XFWSIPNHSA-N	253.254	-0.501	0	40	CBAB	
CC[C@@H]1CN(C(=O)CNC(=O)OC)CCN1C[C@@H](C)O	89949205	JUDADZDEAQASPF-GHMZBOCLSA-N	287.360	-0.354	0	40	CBAB	
Nc1ccccc1S(=O)(=O)N1CCN2C(=O)NC[C@@H]2C1	91752338	YLWRDEXUGJRRON-SECBINFHSA-N	296.352	-0.333	0	40	CBAB	
C[C@@H](NCC(=O)N1CCNC1=O)[C@@H](C)n1cccn1	95389590	GYWWROWPEIPRER-NXEZZACHSA-N	265.317	-0.026	0	40	CBAB	
CCN1CC(=O)NC[C@]12CCN(C(=O)c1ccno1)C2	96238265	YOVYOZFVRRPAJU-ZDUSSCGKSA-N	278.312	-0.289	0	40	CBAB	
CNC(=O)CN(C)c1cc(N2CCC[C@H]2CO)ncn1	106905818	DZASZLGAGFOESD-JTQLQIEISA-N	279.344	-0.380	0	40	CBAB	
CC(=O)N1CCCN(C[C@@H]2OC[C@H](N(C)C)[C@H]2O)CC1	514289400	SCZKVYWUADCOQB-MELADBBJSA-N	285.388	-0.770	0	40	CBAB	biogenic,in-vitro
Cc1nc(CN2CCO[C@@H](C(=O)NC3CC3)C2)no1	1889077227	QEFZCLWZVCNLBR-SNVBAGLBSA-N	266.301	-0.143	0	40	CBAB	
O=CN[C@@]12C(=O)NC(=O)[C@@]1(C(=O)O)C21CCCCC1	1643301	FVSJLNMNGGWTOQ-VXGBXAGGSA-N	266.253	-0.837	0	40	CBAB	
NC(=O)NC(=O)CN1CCN(c2nccs2)CC1	21334875	BSDYJWDUTITDFX-UHFFFAOYSA-N	269.330	-0.540	0	40	CBAB	
Cc1nn(C)c(C)c1C(=O)N[C@H]1CCS(=O)(=O)C1	27982619	FKWDWHSWRZSWHZ-VIFPVBQESA-N	271.342	-0.046	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)Nc2nccs2)c1=O	32914085	QRHYQEPNMUTSKL-UHFFFAOYSA-N	266.282	-0.358	0	40	CBAB	
COCCNC(=O)Cn1cc2c(n1)c(C)nn2C	41124231	VLGOWEFCMMZNBF-UHFFFAOYSA-N	251.290	-0.159	0	40	CBAB	
C[C@@H](C(=O)NC[C@@H]1CCS(=O)(=O)C1)n1cncn1	45257402	KUKARVCXDJUFEJ-IUCAKERBSA-N	272.330	-0.610	0	40	CBAB	
Cc1n[nH]c(S(=O)(=O)N2CCOCC2)c1C(=O)O	70197614	PDEPPZACCJKPOR-UHFFFAOYSA-N	275.286	-0.563	0	40	CBAB	
CCn1cc(C(=O)N2CCO[C@](C)(C(N)=O)C2)cn1	72379662	NJJOVKVLDQFCHU-LBPRGKRZSA-N	266.301	-0.381	0	40	CBAB	
Cc1nc(S(=O)(=O)N2CCN[C@@H](C)C2)cn1C	88059700	XRABIMBRIRKBHS-QMMMGPOBSA-N	258.347	-0.289	0	40	CBAB	
CN1CC[C@@H](N2CCO[C@H](CNc3cccnn3)C2)C1=O	89374978	WRMFSXVZSTUINH-VXGBXAGGSA-N	291.355	-0.180	0	40	CBAB	
Cc1cc(=O)[nH]c(-n2[nH]c(C)c(CCO)c2=O)n1	100922489	AADISNQZRQUFDA-UHFFFAOYSA-N	250.258	-0.599	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)CCn2ccc(C)n2)CCN1	257238402	HKVGYALYLCGOMN-LLVKDONJSA-N	279.344	-0.872	0	40	CBAB	
COCC(=O)N[C@@H]1CN(c2ccc(F)cn2)C[C@H]1O	257311399	UJGPSUNSGNMCIB-NXEZZACHSA-N	269.276	-0.467	0	40	CBAB	
Cc1nnc(NC(=S)N[C@H]2CCS(=O)(=O)C2)s1	575424611	UNVNJTWIKDWQER-LURJTMIESA-N	292.411	0.320	0	40	CBAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ncnc2[nH]cnc12	575425453	ZAXXAHLNNFOWMG-RITPCOANSA-N	294.296	-0.952	0	40	CBAB	
O=S1(=O)C=C(S(=O)(=O)N2CCOCC2)CC1	12175210	BMRYBMSUKZKTRL-UHFFFAOYSA-N	267.328	-0.692	0	40	CBAB	
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccccc1	12796890	ZUJDLWWYFIZERS-QMVSFRDZSA-N	297.307	-0.991	0	40	CBAB	
Cc1[nH]n(-c2nc(O)c3c(n2)CCC3)c(=O)c1CCO	16958532	QABAVMUVVKBDCW-UHFFFAOYSA-N	276.296	-0.007	0	40	CBAB	
CCOC(=O)/C=C(/C(=O)OCC)n1cc(C)c(=O)[nH]c1=O	17261270	RBIZUPIXEMIJIL-TWGQIWQCSA-N	296.279	-0.188	0	40	CBAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCc1cccnc1	21703318	CTRFJBKQJHTSMA-UHFFFAOYSA-N	260.253	-0.752	0	40	CBAB	
C[C@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)CCO1	24149515	PLTWNRCGZJUMOZ-VIFPVBQESA-N	253.302	-0.695	0	40	CBAB	
CC(C)N1C[C@H](C(=O)N2CCO[C@@H](C(=O)O)C2)CC1=O	43701866	LVTKLGDDIAWIMJ-NXEZZACHSA-N	284.312	-0.445	0	40	CBAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CC[C@@H](N)C1	50242097	NXUYRPBQPKOXGS-SECBINFHSA-N	258.347	-0.241	0	40	CBAB	
CC1=NN(C(=O)C(=O)N2N=C(C)C[C@@]2(C)O)[C@@](C)(O)C1	59366450	MXXMUOWDDYMHQI-TXEJJXNPSA-N	282.300	-0.380	0	40	CBAB	
CC(C)N1CCN(Cc2cnn(C)c2)C[C@@H]1C(N)=O	72367991	ZBUHADFXFHKHHP-GFCCVEGCSA-N	265.361	-0.200	0	40	CBAB	
O=C(OC[C@@H]1CO1)[C@H]1C[C@H]2O[C@@H]2C[C@H]1C(=O)OC[C@@H]1CO1	100038564	ITZGNPZZAICLKA-PYZHKEBXSA-N	298.291	-0.336	0	40	CBAB	
O=C1C[C@@H]2C(=O)Nc3nc(N4CCOCC4)nc(c32)N1	104279416	GUYRIDMKNMXVOB-LURJTMIESA-N	275.268	-0.309	0	40	CBAB	
CC(=O)NCCNC(=O)[C@@H]1CCc2[nH]cnc2C1	225515697	ODJMMZDAXQVESR-SECBINFHSA-N	250.302	-0.233	0	40	CBAB	
CC(=O)N1CCN(C(=O)CC2CC2)C[C@@H](C(N)=O)C1	257261157	LFZNEQBMOZNRLB-NSHDSACASA-N	267.329	-0.421	0	40	CBAB	
NCC(=O)N1CCOC[C@@H](Cc2ncccn2)C1	257287176	POVLQADVMJDODT-JTQLQIEISA-N	250.302	-0.547	0	40	CBAB	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(N)=O)cc1	2641636	DLTGOWZIMMJUQO-MWLCHTKSSA-N	284.337	-0.396	0	40	CBAB	
CCCCNC(=S)Nc1c(N)n(C)c(=O)n(C)c1=O	5523520	LJLWPJOCGXWJKJ-UHFFFAOYSA-N	285.373	-0.247	0	40	CBAB	
CC(C)[C@@H](Sc1nnnn1C)C(=O)NC(N)=O	6643521	PCJLOCKULYGJCP-RXMQYKEDSA-N	258.307	-0.478	0	40	CBAB	
CC[C@@H](C)NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	13581974	OGPYRUDRJQJPNQ-RXMQYKEDSA-N	261.303	-0.552	0	40	CBAB	
O=C(NCCCN1CCCC1=O)c1ccc(O)nn1	22625265	HDDLXTZKVCNVLW-UHFFFAOYSA-N	264.285	-0.076	0	40	CBAB	
O=C([C@@H]1C[C@H](O)CN1)N1CCC[C@@H](N2CCCC2)C1	37824270	IEOVCMRUMLQUTG-AGIUHOORSA-N	267.373	-0.204	0	40	CBAB	
CS(=O)(=O)NCc1cccnc1-n1cncn1	45745533	ZAEBZSIRCATYME-UHFFFAOYSA-N	253.287	-0.289	0	40	CBAB	
COCCCS(=O)(=O)N1CCN([C@@H](C)C(=O)O)CC1	71235168	AFNSPNJQIHJIGR-JTQLQIEISA-N	294.373	-0.557	0	40	CBAB	
O=C(c1cn([C@H]2CCCNC2)nn1)N1CCOCC1	72208469	BDQYPNAQIUAFLC-JTQLQIEISA-N	265.317	-0.325	0	40	CBAB	
Cc1cnc(S(=O)(=O)CC(=O)NC[C@H]2CCCO2)nc1	95352902	ZLDSPQGJKPDQJZ-SNVBAGLBSA-N	299.352	-0.146	0	40	CBAB	
CN1CCO[C@H]2CCN(C(=O)c3ccn(C)n3)C[C@@H]21	108530147	ZHRMBXPCNDECOB-RYUDHWBXSA-N	264.329	-0.035	0	40	CBAB	
CCC(=O)N(CCOCCO)[C@@H]1CCS(=O)(=O)C1	217345937	UCPAOFPFXMSABR-SNVBAGLBSA-N	279.358	-0.579	0	40	CBAB	
COc1ccccc1CC(=O)N1CCN(C)[C@H](C(N)=O)C1	257320592	VXMMJYAXKIHAJS-LBPRGKRZSA-N	291.351	-0.134	0	40	CBAB	
OCCN(CCO)C[C@@H](O)COc1ccccc1	1802652	KNKJIUZGNTUAJN-GFCCVEGCSA-N	255.314	-0.287	0	40	CBAB	
COCCNC(=O)CN1CCC(NC(C)=O)CC1	4910061	GIICIYJOUXMTGB-UHFFFAOYSA-N	257.334	-0.651	0	40	CBAB	
CC(C)[C@H](N)C(=O)NCCNC(=O)[C@H](N)C(C)C	5733036	DWFQYBHBQWQYKB-AOOOYVTPSA-N	258.366	-0.815	0	40	CBAB	
Cc1nn(C)cc1S(=O)(=O)n1ccc(C(=O)O)n1	12397883	DLRCPVOHYKSOOW-UHFFFAOYSA-N	270.270	-0.140	0	40	CBAB	
OC[C@H]1O[C@H](OC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	14985700	KHPCPRHQVVSZAH-SNALNDOKSA-N	296.319	-0.484	0	40	CBAB	
COc1ccc(C(=O)N2CCNC(=O)C2)c(O)c1	19837722	TZYQRBDDWUYNND-UHFFFAOYSA-N	250.254	-0.027	0	40	CBAB	
C[C@@H]1CN(CC(=O)N2CCC[C@H](C(N)=O)C2)C[C@@H](C)O1	20938839	VXSCYJGXZNOLQB-UTUOFQBUSA-N	283.372	-0.181	0	40	CBAB	
CCOC(=O)N1CCN(C(=O)[C@@H](C)NC(C)=O)CC1	22689283	SBQWKZCFRBLDOZ-SECBINFHSA-N	271.317	-0.188	0	40	CBAB	
O=C1NC(=O)C(C(=O)NC2CCCCC2)C(=O)N1	23528559	LSELVYNASUPSPT-UHFFFAOYSA-N	253.258	-0.583	0	40	CBAB	
O=S(=O)(NC[C@@H]1CCOC1)N1CCOCC1	48333440	NROVREXZLUWLQQ-VIFPVBQESA-N	250.320	-0.811	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2cnco2)[C@H](C(=O)N(C)C)C1	72361508	UWVNVUDUAUOGRL-JTQLQIEISA-N	294.311	-0.564	0	40	CBAB	
O=C(O)[C@H]1COCCN1C(=O)c1ccc2[nH]nnc2c1	88375859	GZDNOFVRMBFKKO-SNVBAGLBSA-N	276.252	-0.117	0	40	CBAB	
CNC(=O)NC(=O)CN1CCN(c2nccs2)CC1	89391577	REIAXMFJFJHWSR-UHFFFAOYSA-N	283.357	-0.279	0	40	CBAB	
O=c1[nH]cccc1S(=O)(=O)NC[C@@H]1CCCO1	96511715	DIHWZANKWCBLOA-QMMMGPOBSA-N	258.299	-0.168	0	40	CBAB	
Cc1ccc(NC(=O)C2C(=O)NC(=O)NC2=O)cc1	104095685	VOOFBTWTNZFNKS-UHFFFAOYSA-N	261.237	-0.084	0	40	CBAB	
COC(=O)[C@H](O)[C@H]1CCCN(C(=O)CN(C)C2CC2)C1	107593210	QNKRFERNNQJIAF-GXFFZTMASA-N	284.356	-0.147	0	40	CBAB	
C[C@@]1(C(N)=O)CN(C(=O)CN2CCCC2)CCO1	205686515	IPXOLASWQWQZEE-LBPRGKRZSA-N	255.318	-0.815	0	40	CBAB	
CN(CC(=O)O)c1nccc(N2CCOCC2)n1	217509737	RBZUPIZAZDXAFR-UHFFFAOYSA-N	252.274	-0.166	0	40	CBAB	
CCCC(=O)N1CC2(C1)CN(C)[C@@H](C(=O)N(C)C)CO2	575406775	SOOQCAVUFVKTND-LLVKDONJSA-N	283.372	-0.214	0	40	CBAB	
OC[C]1OC(OCCc2ccc(O)cc2)=C(O)[C@@H](O)[C@@H]1O	1560410681	FJRHPZIQOUPMCW-NEPJUHHUSA-N	297.283	-0.045	0	40	CBAB	
CCSC(SCC)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	3861483	BTOYCPDACQXQRS-HXFLIBJXSA-N	286.415	-0.745	0	40	CBAB	
CC(C)CNC(=O)Cn1cnc2c(cnn2C)c1=O	11407307	KPQQSWBVQGBZLW-UHFFFAOYSA-N	263.301	-0.098	0	40	CBAB	
N[C@H]1NC(=O)C2(COC(c3cccnc3)OC2)S1	35183040	RKEONMOMBHMQCO-JZQLECPJSA-N	267.310	-0.029	0	40	CBAB	
C[C@@H](Cn1ccnc1)NC(=O)[C@H]1CCC(=O)NC1	65563860	ZMHYIOPAKPJIEV-UWVGGRQHSA-N	250.302	-0.086	0	40	CBAB	
COCCNC(=O)Cn1cc(-c2nc(C)no2)ccc1=O	75165594	BSWXOWDGYPMYMV-UHFFFAOYSA-N	292.295	-0.031	0	40	CBAB	
CCOC(=O)C1=NN[C@H]2C(C(=O)O)=CC(Cl)=NN12	95803963	ZJEMNGROMIHDKU-ZCFIWIBFSA-N	272.648	-0.329	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)C(=O)O	218136077	QWWXCTCAUTVMRV-SCVCMEIPSA-N	299.304	-0.292	0	40	CBAB	
OC[C@H](O)[C@H](O)[C@H](O)[C@H]1NN=C(c2ccccc2)S1	239025478	BRMZRFPIECCNCT-GMOBBJLQSA-N	284.337	-0.914	0	40	CBAB	
OC[C@H](O)[C@@H]1O[C@H](Nc2ccc(Cl)cc2)[C@H](O)[C@H]1O	239339226	LWJXCPUBUNYREK-KNZXXDILSA-N	289.715	-0.448	0	40	CBAB	
COCCC(=O)N1CC[C@](O)(CN2CCOCC2)C1	257231148	GFMNMEIIIJLCCB-ZDUSSCGKSA-N	272.345	-0.682	0	40	CBAB	
O=C(Cc1c[nH]c2ccccc12)N[C@@H]1COC[C@@H](O)[C@H]1O	643584983	CWBLRUCYNIRYEE-NFAWXSAZSA-N	290.319	-0.053	0	40	CBAB	
C[C@@]1(C(N)=O)CN(c2ncnc3[nH]cnc23)CCO1	2037844581	XUIPVYCMSLCUHJ-NSHDSACASA-N	262.273	-0.567	0	40	CBAB	
Nc1ncnc2c1nc(Br)n2C[C@@H](O)CO	39699	XXTHNUCUAMMCPB-SCSAIBSYSA-N	288.105	-0.476	0	40	CBAB	biogenic,in-vivo
CC(C)C[C@@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O	1576267	WYBVBIHNJWOLCJ-RKDXNWHRSA-N	287.364	-0.808	0	40	CBAB	endogenous,in-man
O=C(O)COCC(=O)N1CCN(c2ccccn2)CC1	4700890	QXPRIBVZCSCWSF-UHFFFAOYSA-N	279.296	-0.169	0	40	CBAB	
CSc1ncnc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12	4879883	OKCGTNXJGWZAIJ-IZCITBFLSA-N	298.324	-0.840	0	40	CBAB	
CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	5501042	XWOBNBRUDDUEEY-ZJUUUORDSA-N	268.317	-0.105	0	40	CBAB	endogenous,in-man
O=C1NC2=NOCCC2=CN1[C@H]1C[C@H](O)[C@@H](CO)O1	6524668	YTWREPAHBKYMNI-DJLDLDEBSA-N	269.257	-0.903	0	40	CBAB	
CC(C)NC(=O)CCN1CCN(C[C@@H](C)O)CC1	69894713	GRQMUWHQOMGIMH-GFCCVEGCSA-N	257.378	-0.101	0	40	CBAB	
Cc1cc(C(=O)NCCO)nc(N2CCOCC2)n1	71195491	WOFYZOZSXHXXHQ-UHFFFAOYSA-N	266.301	-0.656	0	40	CBAB	
C[C@@H](O)CN1CCN(C(=O)[C@@H](C)N2CCCCC2=O)CC1	71871507	IXNAJDJUEZWOPO-CHWSQXEVSA-N	297.399	-0.088	0	40	CBAB	
CN(CC1CCN(CCO)CC1)[C@@H]1CCOC1=O	78777029	MXUJATWEDOMGQU-GFCCVEGCSA-N	256.346	-0.062	0	40	CBAB	
C[C@H](NC(=O)N[C@@H]1CCCCNC1=O)c1nncn1C	89913929	AHEBHNLPQGVEBN-DTWKUNHWSA-N	280.332	-0.156	0	40	CBAB	
CS(=O)(=O)N1CCn2c(Cn3cccn3)cnc2C1	96201124	OJTVHQSUBMOVND-UHFFFAOYSA-N	281.341	-0.097	0	40	CBAB	
COc1nccnc1O[C@H]1CCN(S(C)(=O)=O)C1	225390200	XXQJCQHCGUVVHB-QMMMGPOBSA-N	273.314	-0.102	0	40	CBAB	
CN1CCN(C(=O)Cn2cc(Cl)cn2)C[C@H](C(N)=O)C1	257338860	YZEXQNSOHLAYEM-SECBINFHSA-N	299.762	-0.588	0	40	CBAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1nc[nH]n1	643586242	OAHOYZVDICDRBU-HLTSFMKQSA-N	270.289	-0.695	0	40	CBAB	
CC(=O)NCC(=O)N1CCOC[C@H]1c1ncc(C)[nH]1	1848355404	DQDASPNCOKXLAP-JTQLQIEISA-N	266.301	-0.246	0	40	CBAB	
Cn1c(=O)c2[nH]c([C@H]3CC[C@@H](O)C3)nc2n(C)c1=O	1402646	BSXJPPYQFWUPLM-NKWVEPMBSA-N	264.285	-0.411	0	40	CBAB	
Cc1cn([C@H]2CC[C@@](CO)(CF)O2)c(=O)[nH]c1=O	1650859	FKVYQXLAWWGQES-KCJUWKMLSA-N	258.249	-0.145	0	40	CBAB	
O=C(O)C12[C@@H]3C=C[C@@H](O3)C1(C(=O)O)[C@@H]1C=C[C@H]2O1	3202081	OPAKOEREOQKBPV-OFHPFEDKSA-N	250.206	-0.197	0	40	CBAB	
OC[C@@H]1O[C@@H](Nc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C@@H]1O	4270578	IMPAWVRZOFUWFL-VSSNEEPJSA-N	289.715	-0.448	0	40	CBAB	
CCOc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	4353125	IQDPMHYKFXFJND-MRTXSQPYSA-N	299.323	-0.703	0	40	CBAB	
C[C@H](OC(=O)c1ccccc1NCCO)C(=O)NC(N)=O	5278638	UOZMUYHIRKTCRV-QMMMGPOBSA-N	295.295	-0.169	0	40	CBAB	
CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)NCCN1CCOCC1	72406475	RIKKLPDKTQJXPU-VHSXEESVSA-N	270.329	-0.208	0	40	CBAB	
C[C@H]1CN(C)CCN1C(=O)Cc1nc2ncccn2n1	89938100	VWUUAPXGXVZRQB-JTQLQIEISA-N	274.328	-0.171	0	40	CBAB	
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)N(C)C)C[C@H]2N1C	96054219	OTNGSCFZDDNSQJ-LPEHRKFASA-N	254.334	-0.582	0	40	CBAB	
CC(C)N1CC[C@H](N2CCS(=O)(=O)CC2)C1=O	96447042	ORUPUUWJLCEJGM-JTQLQIEISA-N	260.359	-0.274	0	40	CBAB	
CCCOC(=O)[C@@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	97599814	VWPVNKIVLUALJR-MRVPVSSYSA-N	294.311	-0.052	0	40	CBAB	
Cn1cnc2c1[C@@H](COCCN1CCOCC1)CNC2	306127583	GCVSUQVXUZDOFG-GFCCVEGCSA-N	280.372	-0.044	0	40	CBAB	
CC(=O)N1C[C@@H]2CN(C(C)C)CCN2[C@](C)(CO)C1	514288327	CUWODICPHSFWFE-KBPBESRZSA-N	269.389	-0.006	0	40	CBAB	biogenic,in-vitro
Cn1c(N2CCC(CO)CC2)cc(=O)n(C)c1=O	647856898	VOEHEXWRWXGPAB-UHFFFAOYSA-N	253.302	-0.707	0	40	CBAB	
CCCN(C(=O)c1ncc[nH]1)[C@@H]1COC[C@@H](O)[C@H]1O	2037961650	YQTFGJDBRQHPLH-BBBLOLIVSA-N	269.301	-0.618	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCC(C)C	223830	GZCSIBKORUDZJD-UHFFFAOYSA-N	275.330	-0.304	0	40	CBAB	
O=c1[nH]cc(NS(=O)(=O)c2ccccc2)c(=O)[nH]1	972965	PMYGWPCCOJKAGA-UHFFFAOYSA-N	267.266	-0.136	0	40	CBAB	
Cn1cnc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=S	4919371	KAFKQYRSRIAGNP-MUNAIBHASA-N	298.324	-0.889	0	40	CBAB	
COc1ccc(C(=O)NC(=S)NNC(=N)NN)cc1	19801337	VYUGULGYXUHNIC-UHFFFAOYSA-N	282.329	-0.798	0	40	CBAB	
CCCn1c(SCC(=O)N2CCNC2=O)n[nH]c1=O	22616691	KHFZGKAAPHWAEX-UHFFFAOYSA-N	285.329	-0.375	0	40	CBAB	
CCOC(=O)CN1NC[n+]2nc(C)c(CC)c(O)c21	33942052	WOGIXYMADRZWAG-UHFFFAOYSA-O	267.309	-0.209	0	40	CBAB	
CS(=O)(=O)N1CCN(C(=O)c2ccc(N)cc2)CC1	37802557	CJJYUMFUQLDXKC-UHFFFAOYSA-N	283.353	-0.014	0	40	CBAB	
C[C@@H](OC(=O)c1cnn(C)c1)C(=O)N1CCNC1=O	39996345	LBWUAQNRNIDKGZ-SSDOTTSWSA-N	266.257	-0.483	0	40	CBAB	
C[C@@H](CNC(=O)[C@H](C)S(C)(=O)=O)N1CCOCC1	44949585	FCYUUGJIPMYBOY-UWVGGRQHSA-N	278.374	-0.744	0	40	CBAB	
O=C1CC[C@H](C(=O)NCCCn2cccn2)CN1	47865131	IGEFRMGUDFHAMH-JTQLQIEISA-N	250.302	-0.084	0	40	CBAB	
C[C@H](CNS(=O)(=O)N1CCOCC1)N1CCCC1	48236148	KJLAPOHEZJJZPD-LLVKDONJSA-N	277.390	-0.363	0	40	CBAB	
COc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1	245231683	ICFNOMMVIVXKRQ-DNJOBQDOSA-N	269.297	-0.065	0	40	CBAB	
CCN(C(=O)Cc1c(C)n[nH]c1C)[C@@H]1COC[C@@H](O)[C@H]1O	585285941	GDBMDWBGOTUWOL-BZPMIXESSA-N	297.355	-0.462	0	40	CBAB	
CC(=O)N1CC[C@H]2C[C@@H](C(=O)N3CCN(C)CC3)O[C@@H]2C1	2055729682	UGANSEIUOGIBJC-MELADBBJSA-N	295.383	-0.214	0	40	CBAB	
Cc1ccc(S(=O)(=O)NNS(C)(=O)=O)cc1	1625015	AOTFGEXNUYQSKI-UHFFFAOYSA-N	264.328	-0.262	0	40	CBAB	
O=C(O)CCCCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1	4593778	JENYBQGBHAJBST-UHFFFAOYSA-N	269.257	-0.562	0	40	CBAB	
Nc1ncnc2c1cnn2[C@H]1C[C@H](O)[C@H](CO)O1	4707753	GQDCTRKQKKYCHJ-BIIVOSGPSA-N	251.246	-0.951	0	40	CBAB	
CCOC(=O)[C@@H](C(=O)OC)[C@H]1CCS(=O)(=O)C1	5315824	URXAXCGKSSTNHR-JGVFFNPUSA-N	264.299	-0.227	0	40	CBAB	
CN1CCC(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	17008237	BVBWFQUILKMNDO-RHYQMDGZSA-N	280.324	-0.149	0	40	CBAB	
NCCN1CCN(S(=O)(=O)c2ccccc2)CC1	23478147	RNWIDRZJZSGBHI-UHFFFAOYSA-N	269.370	-0.048	0	40	CBAB	
Cn1cc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cn1	27937939	TULKQBQUNMZOBL-UHFFFAOYSA-N	263.257	-0.930	0	40	CBAB	
CCCS(=O)(=O)N1CCN(CC(=O)NCC)CC1	30969733	WOXGQGCWGSMLJK-UHFFFAOYSA-N	277.390	-0.520	0	40	CBAB	
CCCS(=O)(=O)NC[C@@H]1CCS(=O)(=O)C1	44456940	VLMUDCLGBKUBNU-QMMMGPOBSA-N	255.361	-0.250	0	40	CBAB	
NC(=O)C(=O)NCC1CCN(c2ccncc2)CC1	70896207	AMKFXCNSGNVNSR-UHFFFAOYSA-N	262.313	-0.101	0	40	CBAB	
C[C@@H](O)CN1CCN(C(=O)CN(C)C2CC2)CC1	71875910	KGYANPPHRONLMF-LLVKDONJSA-N	255.362	-0.394	0	40	CBAB	
CC[C@H](CO)N1CCN([C@H]2CCN(C)C2=O)CC1	72304949	UVYLPIVGHIVZSV-NEPJUHHUSA-N	255.362	-0.394	0	40	CBAB	
C[C@H]1CN(C)CCN1C(=O)NCCN1CCOCC1	89938149	UXBJOGBTMAATSB-LBPRGKRZSA-N	270.377	-0.336	0	40	CBAB	
CCCN1CCN(C(=O)N[C@H]2CCS(=O)(=O)C2)CC1	95398696	IGGNNJULDYHFHK-NSHDSACASA-N	289.401	-0.089	0	40	CBAB	
O=C1NC(=O)N2CCN(C(=O)NC[C@H]3CCCO3)C[C@@H]12	95996652	OFWJIFFVOLHSOS-BDAKNGLRSA-N	282.300	-0.889	0	40	CBAB	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC(=O)NC1=O	100498909	SRPKBOVPESNRSA-RQJHMYQMSA-N	286.284	-0.142	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CCn3nccc3C2)c1	238875091	NVOFNZQRHSRKNS-UHFFFAOYSA-N	267.314	-0.179	0	40	CBAB	
Cc1cncc([C@@H]2CCCN2C(=O)CNS(C)(=O)=O)n1	257239910	HRIADWLDXXBKDX-NSHDSACASA-N	298.368	-0.002	0	40	CBAB	
CC(=O)N1CCN(C)[C@@H](C(=O)NCc2ccccn2)C1	257267632	MIDOSRUTFMMCKK-CYBMUJFWSA-N	276.340	-0.140	0	40	CBAB	
CCN(CC)S(=O)(=O)N1CC[C@](O)(CN(C)C)C1	257313350	USAWMVMVYNTJMW-NSHDSACASA-N	279.406	-0.429	0	40	CBAB	
CN(C(=O)CN1CCOCC1)[C@@H]1CCC[C@@H](O)[C@@H]1O	257316870	VHIWEJZMZYDZRU-NQBHXWOUSA-N	272.345	-0.949	0	40	CBAB	
CNS(=O)(=O)NC[C@H](C(=O)OC)c1ccccc1	285840059	CIGZWBBYDRDDIU-JTQLQIEISA-N	272.326	-0.003	0	40	CBAB	
O=C(CCn1ccn2nccc2c1=O)N1CCOCC1	1888864196	OFSWPELGUGDLOF-UHFFFAOYSA-N	276.296	-0.255	0	40	CBAB	
O=C(COc1ccc(Cl)cc1)NC(CO)(CO)CO	1732114	DFUOGPLHTCAFJI-UHFFFAOYSA-N	289.715	-0.449	0	40	CBAB	
Cc1cc(N)c(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1C	4707121	IPNIIHLZCMZXDO-UMSGYPCISA-N	268.313	-0.263	0	40	CBAB	
COc1ccccc1CNC(=O)C(=O)NCCCO	9994190	NHKMBIWMGWHENS-UHFFFAOYSA-N	266.297	-0.190	0	40	CBAB	
COCCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	12442707	SMYFNMONFRIFPJ-UHFFFAOYSA-N	267.289	-0.591	0	40	CBAB	
CN1CCN(C(=O)CCC(=O)N2CCN(C)CC2)CC1	19855656	YEYLIZMCHTYGAA-UHFFFAOYSA-N	282.388	-0.685	0	40	CBAB	
NC(=O)c1cn[nH]c1NC(=O)c1nccnc1C(=O)O	31809404	BPDZVCXEMWPLRP-UHFFFAOYSA-N	276.212	-0.751	0	40	CBAB	
CN(C)C(=O)CN1CCN(C(=O)c2cccn2C)CC1	72627497	OPPDBVXZYNYIPX-UHFFFAOYSA-N	278.356	-0.129	0	40	CBAB	
O=C(NCCn1cncn1)c1ccc(-n2cncn2)nn1	96119946	SBVUCCCQSIYWPH-UHFFFAOYSA-N	285.271	-0.921	0	40	CBAB	
CC[C@H]1CN(c2ccc3nnnn3n2)CCN1C[C@H](C)O	106906094	IRFNMUAAVIBSFO-QWRGUYRKSA-N	291.359	-0.199	0	40	CBAB	
CCn1c(=O)[nH]c(C(=O)O)c(CN2CCCC2)c1=O	222651810	RAADAEWQVOVFGB-UHFFFAOYSA-N	267.285	-0.150	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)C2CC2)C[C@]12CCNC2=O	2055713579	JNEMUECSOMFRMT-LDYMZIIASA-N	258.343	-0.063	0	40	CBAB	
Cn1c(CO[N+](=O)[O-])c(Br)c(=O)n(C)c1=O	1018329	ZWMXGKXHBRJIIX-UHFFFAOYSA-N	294.061	-0.445	0	40	CBAB	
O=C(O)C1=C(CO)O[C@]2(O)c3ccccc3C(=O)[C@]12O	4026727	LCIVSOVUGDIACQ-CHWSQXEVSA-N	278.216	-0.880	0	40	CBAB	biogenic
Cc1cc(NC(=O)COC(=O)C2=NNC(=O)CC2)no1	6203257	ADDVNMSFMCFEDD-UHFFFAOYSA-N	280.240	-0.269	0	40	CBAB	
C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCNC2=O)C1=O	8726336	DNSFRWHPDUCKBJ-LBPRGKRZSA-N	280.284	-0.741	0	40	CBAB	
CC(=O)NCCNS(=O)(=O)c1cccc2nonc12	12389503	VFKOXEXAZDHLKL-UHFFFAOYSA-N	284.297	-0.363	0	40	CBAB	
CC[C@@H](C)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	14188673	GVDRPWZTWFJAJB-SSDOTTSWSA-N	275.330	-0.839	0	40	CBAB	
CCn1c2c(c(=O)n(C)c1=O)[C@@H](C(=O)O)CC(=O)N2	20214921	ZSESBLVZMQORIM-YFKPBYRVSA-N	267.241	-0.923	0	40	CBAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)OCCOCCO	40168520	LVCCEMBSXJKGBI-VIFPVBQESA-N	281.330	-0.844	0	40	CBAB	
C[C@H](CNS(=O)(=O)c1cnn(C)c1)N1CCOCC1	44937389	UJYYAPOYASCCJE-SNVBAGLBSA-N	288.373	-0.581	0	40	CBAB	
O=C1CNC(=O)N1CCN1CCOC[C@H]1C1CC1	90008476	WABCPZSXJZTEQE-JTQLQIEISA-N	253.302	-0.351	0	40	CBAB	
C[C@H]1CO[C@H](C)CN1C(=O)N[C@@H]1CCS(=O)(=O)C1	95455016	JQFKMFVNGBAWPQ-IVZWLZJFSA-N	276.358	-0.008	0	40	CBAB	
COC[C@H]1CN(C)CCN(S(=O)(=O)c2cn[nH]c2)C1	248053809	RSBSWOWGXZLYHL-JTQLQIEISA-N	288.373	-0.392	0	40	CBAB	
CNC(=O)CC[C@@]1(OC)CCCN(C(=O)CN)C1	585275807	JTUWHXVZEHLFFF-LBPRGKRZSA-N	257.334	-0.521	0	40	CBAB	
Cc1cc(C(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)ccn1	585285416	CDXXFSRZZVNAES-UTUOFQBUSA-N	266.297	-0.417	0	40	CBAB	
O=C(CN1C(=O)N[C@@H]2NC(=O)N[C@@H]21)NC1CCCCC1	539981	ZXZXAGIWPBAOER-VHSXEESVSA-N	281.316	-0.575	0	40	CBAB	
O=C1CN(S(=O)(=O)c2cccc(F)c2)CCN1	10214513	YSWOUORANMJQDD-UHFFFAOYSA-N	258.274	-0.054	0	40	CBAB	
O=C1C(=O)N(CN2CCN(CCO)CC2)c2ccccc21	19902779	JGXQBRVBSJXDCL-UHFFFAOYSA-N	289.335	-0.217	0	40	CBAB	
CN(C)CCCNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	32648348	ISFXMXFANJNPCP-LLVKDONJSA-N	291.417	-0.274	0	40	CBAB	
O=C(CNC(=O)c1ccccn1)N[C@@H]1CCS(=O)(=O)C1	45832841	FHFOGFDVVHSEQZ-SECBINFHSA-N	297.336	-0.885	0	40	CBAB	
CCOC[C@H](O)CN1CCN(C(=O)c2cc(C)n[nH]2)CC1	71881877	XDXJIQWMKZTGBF-GFCCVEGCSA-N	296.371	-0.127	0	40	CBAB	
NC(=O)c1nn(CC(=O)O)cc1I	72339356	VZIPYILPEQRIMI-UHFFFAOYSA-N	295.036	-0.329	0	40	CBAB	
COC(=O)[C@@H]1CN(C(=O)[C@@H](N)C(C)C)CCN1C(C)=O	79420040	OXHDITZZGFDKEM-QWRGUYRKSA-N	285.344	-0.798	0	40	CBAB	
O=C1NC[C@@H](C(=O)NCc2cccnc2-n2cccn2)N1	89774287	MELPACRVPTWXGA-JTQLQIEISA-N	286.295	-0.435	0	40	CBAB	
O=C(O)CNC(=O)[C@@H](CO)NC(=O)OCc1ccccc1	98043892	OACXHDNMVYUDOE-SNVBAGLBSA-N	296.279	-0.526	0	40	CBAB	
C[C@]1(C(N)=O)CN(CC(=O)N2CCCC2)CCO1	257228304	FTIKVDOAPCGAIU-GFCCVEGCSA-N	255.318	-0.815	0	40	CBAB	
COCCN1C[C@@H]2CN(C(=O)[C@H]3CCOC3)C[C@@H]2C1=O	1565554316	XJDHUGUMVPRMFP-TUAOUCFPSA-N	282.340	-0.414	0	40	CBAB	
COC(=O)C(Br)(C(=O)OC)C(=O)OC	1698347	YNIPAXXDTLOZBS-UHFFFAOYSA-N	269.047	-0.361	0	40	CBAB	
CC(C)NC[C@@H](O)COc1nc2ncn(C)c2c(=O)n1C	3984208	MEEUHSCASLJTEB-SECBINFHSA-N	295.343	-0.595	0	40	CBAB	biogenic
CC1(C)CNC(=O)[C@](C)([C@@]2(C)NC(C)(C)CNC2=O)N1	23476995	VAUGYZMQVRFLMA-OKILXGFUSA-N	282.388	-0.500	0	40	CBAB	
O=C(NCCN1CCNCC1)C(=O)Nc1ccccc1O	36353003	SWHUIJSKYBDGDK-UHFFFAOYSA-N	292.339	-0.648	0	40	CBAB	
C[C@@H](CN(C)C(=O)CN1CSCC1=O)C(=O)O	42696334	ZBEVTJPFRGLQLQ-ZETCQYMHSA-N	260.315	-0.302	0	40	CBAB	
Cc1noc(CN2CCN(CCS(C)(=O)=O)CC2)n1	69414393	DYFFQNMEHMLHMO-UHFFFAOYSA-N	288.373	-0.460	0	40	CBAB	
O=C1O[C@H]2C[C@@H]1N(C(=O)Cn1cnc3ccccc3c1=O)C2	75162238	HQCAPJJVLYHJJJ-CABZTGNLSA-N	299.286	-0.077	0	40	CBAB	
O=C1OCC[C@H]1N1CCO[C@@H](CNc2cccnn2)C1	78894183	AAJTYMFREQMNFW-WDEREUQCSA-N	278.312	-0.095	0	40	CBAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCC(CO)CC1	89819373	WNWDNDXOSFILAE-NSHDSACASA-N	290.385	-0.165	0	40	CBAB	
C[C@@H](Cn1cncn1)NC(=O)[C@@H]1CCN(C)C(=O)C1	95954471	JIMNZQJHJNMIPX-VHSXEESVSA-N	265.317	-0.349	0	40	CBAB	
C[C@@H]1CN(C(=O)CN2CCn3ccnc3C2)CCO1	97201286	OIGPGACUUUKZAA-LLVKDONJSA-N	264.329	-0.054	0	40	CBAB	
C[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC(=O)NC1=O	100498913	SRPKBOVPESNRSA-BQBZGAKWSA-N	286.284	-0.142	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2cncs2)C[C@H](C(N)=O)C1	257297210	RGIJIOBOXOVSTP-SECBINFHSA-N	296.352	-0.451	0	40	CBAB	
CN(C(=O)/C=C/c1cccnc1)[C@@H]1COC[C@@H](O)[C@H]1O	585286584	MHOFIPBPCVNLGF-TUAJAWCASA-N	278.308	-0.326	0	40	CBAB	
COC[C@@H](C)NC(=O)Cn1nnn(-c2cccs2)c1=O	14139746	UUJRMQVSZXJSTO-MRVPVSSYSA-N	297.340	-0.358	0	40	CBAB	
O=C(O)[C@@H]1[C@@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13	15919770	IUOYQEHMOHDDDU-AMSLCBNBSA-N	251.238	-0.401	0	40	CBAB	
Cc1cc(O)nc(-n2[nH]c(=O)c3ncccc3c2=O)n1	16284013	FXYKULFAASNTEK-UHFFFAOYSA-N	271.236	-0.122	0	40	CBAB	
O=[N+]([O-])c1ccc(CN[C@H]2CS(=O)(=O)C[C@H]2O)cc1	37692931	QVTCOCWVRMJMGH-WDEREUQCSA-N	286.309	-0.158	0	40	CBAB	
CS(=O)(=O)N1CCN(c2ncnc3[nH]ncc23)CC1	41121024	LCANQYVEAJKCSZ-UHFFFAOYSA-N	282.329	-0.566	0	40	CBAB	
CC(=O)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	44960115	GOZCEKPKECLKNO-MEBFFEOJSA-N	298.291	-0.932	0	40	CBAB	
CN(CC(=O)NC(C)(C)C)C(=O)C1=NN(C)C(=O)CC1	53176108	DTHOBZDQYSMPJM-UHFFFAOYSA-N	282.344	-0.032	0	40	CBAB	
COC(=O)Cc1csc(NC(=O)[C@@H]2CNC(=O)C2)n1	58015085	VIPYUJFBBYICQZ-LURJTMIESA-N	283.309	-0.067	0	40	CBAB	
COCCN(CC(N)=O)CC(=O)N1CCCCC1	65550381	QDBFGUGCDFTYEU-UHFFFAOYSA-N	257.334	-0.567	0	40	CBAB	
Cc1cc(S(=O)(=O)N[C@H](CO)C(=O)O)ccc1F	76444246	DBQUHBCPKLLRCT-SECBINFHSA-N	277.273	-0.142	0	40	CBAB	
COc1ccnc(N2CC[C@]3(C2)NC(=O)NC3=O)n1	605697589	NTEZIJFDDSOZBA-LLVKDONJSA-N	263.257	-0.727	0	40	CBAB	
NCC(=O)N[C@H]1CCC[C@@]2(CC=CCOC2)[C@@H]1O	1547139880	AMSVWWQHPMSLOP-CYZMBNFOSA-N	254.330	-0.062	0	40	CBAB	
COCCCNC(=O)c1nc2ccccc2c(=O)n1N	2570430	XJQVYCQCXYYPAR-UHFFFAOYSA-N	276.296	-0.123	0	40	CBAB	
CN(C)c1nc(N(C)C)n([C@H]2CCS(=O)(=O)C2)n1	4002070	GDFJFHXKRYQDFW-QMMMGPOBSA-N	273.362	-0.230	0	40	CBAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(N)=O)C2=O	8395001	ZLRRKZKJIHBUJS-OQPBUACISA-N	297.311	-0.484	0	40	CBAB	
CCOC(=O)C(=O)NCc1nnnn1-c1cccc(F)c1	10593785	LQRIDOAQFVYPDF-UHFFFAOYSA-N	293.258	-0.019	0	40	CBAB	
COC(=O)Cn1ncc(N2CCOCC2)c(Cl)c1=O	12417662	KNQPWHAYMVGYJU-UHFFFAOYSA-N	287.703	-0.094	0	40	CBAB	
C[C@@H](CN1CCOCC1)NC(=O)c1ccc(=O)[nH]c1	40436882	SKAPPTLPPNBVLN-JTQLQIEISA-N	265.313	-0.175	0	40	CBAB	
CC(=O)NCCNC(=O)C1CCN(C(=O)C2CC2)CC1	46628941	NRXWUBPFLDZQJU-UHFFFAOYSA-N	281.356	-0.113	0	40	CBAB	
CNC(=O)[C@H]1CCCCN1CC(=O)NC[C@@H]1CCOC1	83881797	NFXQJORLEJQJCP-NWDGAFQWSA-N	283.372	-0.260	0	40	CBAB	
C[C@H]1CCO[C@H]1C(=O)N1CCN(CC(=O)NC2CC2)CC1	84700125	QIEJPNUFGQWEGO-SMDDNHRTSA-N	295.383	-0.166	0	40	CBAB	
CCNC(=O)CN1CCN(Cc2nnc(CC)o2)CC1	95948465	IZWWIHXJALAWIK-UHFFFAOYSA-N	281.360	-0.114	0	40	CBAB	
NC(=O)[C@H]1CCCN(c2ncnc3c2cnn3CCO)C1	97199839	IHTNCPAGLDRKLM-VIFPVBQESA-N	290.327	-0.480	0	40	CBAB	
CO[C@@H]1CC[C@@H](NS(=O)(=O)c2cccnc2)[C@H]1O	257210493	BUWUEBASFLBOPT-GMTAPVOTSA-N	272.326	-0.102	0	40	CBAB	
CN(C)[C@H]1CCN(C(=O)c2nccn2C)CC[C@@H]1O	257216941	CWTYQNYGFSOQJM-QWRGUYRKSA-N	266.345	-0.053	0	40	CBAB	
CC(=O)N1CCN(c2ncccn2)C[C@@H](C(=O)N(C)C)C1	257252165	JTUIZDIBKOHAHS-LBPRGKRZSA-N	291.355	-0.151	0	40	CBAB	
CC(=O)NC[C@]1(O)CN(Cc2ccc(Cl)cn2)C[C@H]1O	585261360	FRSNWRRSKGJTIS-OLZOCXBDSA-N	299.758	-0.221	0	40	CBAB	
COCCNC(=O)C1(N=c2ccn(C)[nH]2)CCNCC1	2055746405	XYDZAIHQJRLZFU-UHFFFAOYSA-N	281.360	-0.861	0	40	CBAB	
CC1(CNC(=O)CNc2ccc3nncn3n2)COC1	19719091	UWXUBEHIWTWSJG-UHFFFAOYSA-N	276.300	-0.311	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC[C@@H]1CCCO1	27396986	LCHWMZFDQZBUDX-VIFPVBQESA-N	281.312	-0.401	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CCC[C@@H](C(N)=O)C2)cn1	46033700	WCTKLLNXRZCLQV-MRVPVSSYSA-N	272.330	-0.694	0	40	CBAB	
C[C@@H](CNC(=O)[C@H](C)n1cncn1)N1CCOCC1	46268410	CLIQOJRNZXPHDM-QWRGUYRKSA-N	267.333	-0.324	0	40	CBAB	
OCCN1CCN(c2cncc(-n3cccn3)n2)CC1	59371572	UGFLXAVLMDPPPA-UHFFFAOYSA-N	274.328	-0.223	0	40	CBAB	
C[C@H](NC(=O)CNC[C@H]1CN(C)CCO1)C1CC1	69589875	OPQJBAKBLCDTOF-JQWIXIFHSA-N	255.362	-0.179	0	40	CBAB	
Cc1nnc(CNC(=O)[C@H]2CSCCC(=O)N2)o1	75171497	APZQYRKFJSSKDH-SSDOTTSWSA-N	270.314	-0.384	0	40	CBAB	
CC(C)S(=O)(=O)CC(=O)N1CCN(C[C@H](C)O)CC1	75602956	AFBLEWZHJHAFCG-NSHDSACASA-N	292.401	-0.665	0	40	CBAB	
NC(=O)CC1CCN(CC(=O)NC2CCOCC2)CC1	76292526	UBNNFOLHZJUYNW-UHFFFAOYSA-N	283.372	-0.131	0	40	CBAB	
COC(=O)Cn1c(=O)n2nnnc2c2ccccc21	95946443	MBBLXUPSQIWDFA-UHFFFAOYSA-N	259.225	-0.388	0	40	CBAB	
Cn1nnc2c(C(=O)N3C[C@H](F)C[C@@H]3CO)ccnc21	328662944	AYUZDYSLSQSYKX-HTQZYQBOSA-N	279.275	-0.092	0	40	CBAB	
CCS(=O)(=O)N1CC[C@@H](OC)[C@H](CC(N)=O)C1	1615143301	LGWDCQUYIOUNTQ-RKDXNWHRSA-N	264.347	-0.452	0	40	CBAB	
C[C@H]1C[C@H]1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	3285304	JCOWOUXBDIJURD-NKWVEPMBSA-N	295.295	-0.952	0	40	CBAB	
C[C@]1(NC(=S)NCC(=O)O)CCS(=O)(=O)C1	5677084	DDKFINOJNRFJDR-QMMMGPOBSA-N	266.344	-0.888	0	40	CBAB	
C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)NCc1ccco1	27026270	FFCGYTMQSPPTCW-LURJTMIESA-N	279.256	-0.832	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)N2CCCNCC2)[C@H](C)CO1	35787729	LOLBZRMGYXBWJT-MNOVXSKESA-N	277.390	-0.364	0	40	CBAB	
O=C(O)CCn1ccc2c(cnc3ncnn32)c1=O	36358562	KKGGQYNPDPDOGX-UHFFFAOYSA-N	259.225	-0.086	0	40	CBAB	
Cc1nc2ncnc(N3CCN(CCO)CC3)c2[nH]1	41121220	DWRZAPQNKDTRCJ-UHFFFAOYSA-N	262.317	-0.224	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)N2CCN(C)CC2)C[C@H](C)O1	48411664	VRZYGVLYUNXDEJ-QWRGUYRKSA-N	277.390	-0.412	0	40	CBAB	
CCOC[C@@H](O)CN1CCN(c2ncccn2)CC1	67448341	OPIRLOLHCIMAAH-LBPRGKRZSA-N	266.345	-0.004	0	40	CBAB	
O=C(O)CCN1CCN(C(=O)CN2CCCC2)CC1	69947912	VRYJWNNVVHQFBA-UHFFFAOYSA-N	269.345	-0.299	0	40	CBAB	
Cn1cnn(CC(=O)NC[C@@H](O)c2ccccc2F)c1=O	95457389	RBKNIVHZPWWEMJ-LLVKDONJSA-N	294.286	-0.429	0	40	CBAB	
O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N1CCN(CCO)CC1	100623351	ROYMUXAWZLOZIB-RVMXOQNASA-N	294.351	-0.354	0	40	CBAB	
O=C(NCc1nnc2c(O)nccn12)c1cnccn1	253396084	CZTZHINZPNDHRS-UHFFFAOYSA-N	271.240	-0.450	0	40	CBAB	
NC(=O)[C@H]1CNCCN1C(=O)COc1ccccc1F	257259843	LAHBDDXAWSKKMQ-SNVBAGLBSA-N	281.287	-0.510	0	40	CBAB	
CN1CCC[C@@H]1c1nnc2n1CCN(CC(N)=O)C2	257261457	LHJWWBIGAOXGCC-SECBINFHSA-N	264.333	-0.654	0	40	CBAB	
O=C(Cn1cccn1)N1CC[C@](O)(CN2CCOCC2)C1	257318312	VNJDSSYCWCAVSO-AWEZNQCLSA-N	294.355	-0.821	0	40	CBAB	
O=C(NCCn1nc(C2CC2)ccc1=O)c1cnc(O)[nH]1	575608348	NENODJUTHDJSNG-UHFFFAOYSA-N	289.295	-0.021	0	40	CBAB	
N=c1nc(O)n([C@@H]2OC(CO)=C(O)[C]2O)cc1F	1560407448	DYKBXGHUOUKKER-MRVPVSSYSA-N	258.185	-0.598	0	40	CBAB	
CN(C)CCN1C[C@H]2CN(C(=O)c3cc[nH]n3)C[C@H]2C1=O	1565551320	OSKNSVOBYPHTNC-WDEREUQCSA-N	291.355	-0.498	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](N)[C@H](CO)O1	5488404	MVAJRASUDLEWKZ-VQVTYTSYSA-N	250.262	-0.984	0	40	CBAB	
O=C1CCN(CCN2CCC(=O)NC2=S)C(=S)N1	5567010	VPRTVFWBARQPSS-UHFFFAOYSA-N	286.382	-0.800	0	40	CBAB	
Cn1ccc(=O)n(C[C@H](O)COc2ccccc2)c1=O	12997096	KMQICMOHIOKPGP-NSHDSACASA-N	276.292	-0.013	0	40	CBAB	
CCn1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)n1	27971169	LEMXLWMTOTZSRK-QMMMGPOBSA-N	257.315	-0.180	0	40	CBAB	
CN1CCN(S(=O)(=O)c2ccc(N)nc2)CC1	39771370	FLMWWFJLJBPCHY-UHFFFAOYSA-N	256.331	-0.400	0	40	CBAB	
C[C@H](Cn1cccn1)NS(=O)(=O)c1cnn(C)c1	40528061	UDQLVESMTWKTMY-SECBINFHSA-N	269.330	-0.016	0	40	CBAB	
C[C@@H](Cn1cccn1)NC(=O)Nc1cnn(CC(N)=O)c1	65590825	JKEMTGUFNCJIBD-VIFPVBQESA-N	291.315	-0.225	0	40	CBAB	
CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC(N)=O	72367830	IKMKHAKITRGNBA-ZDUSSCGKSA-N	290.367	-0.596	0	40	CBAB	
CNC(=O)NC(=O)CN1CCN(Cc2ccccn2)CC1	89391573	MIGNCFCJBLOBAK-UHFFFAOYSA-N	291.355	-0.345	0	40	CBAB	
Cc1n[nH]c([C@@H]2CN(CCn3cncn3)CCO2)n1	89708938	YMPXUQHKPOZFQP-JTQLQIEISA-N	263.305	-0.222	0	40	CBAB	
O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1[C@@H]1CCS(=O)(=O)C1	101042206	LFQGTPUPHNZRTJ-APLZJWDSSA-N	281.333	-0.019	0	40	CBAB	
CN(C)S(=O)(=O)CCn1cccc(C(=O)O)c1=O	225792016	FFYCSSJBRQTUNH-UHFFFAOYSA-N	274.298	-0.562	0	40	CBAB	
CCn1cc(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)cn1	257340263	ZFGIPKKHDSZASN-NWDGAFQWSA-N	292.339	-0.025	0	40	CBAB	
CN(C)C/C=C/C(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	585290440	WHVGQHDFIPOEEG-KAZNMXOESA-N	297.399	-0.556	0	40	CBAB	
CCCN(Cc1cc[nH]n1)C[C@@H]1COC[C@@H](O)[C@H]1O	643585914	BUSVOQDBEKQCJA-RTXFEEFZSA-N	269.345	-0.010	0	40	CBAB	
COc1nc(NC[C@H](C)O)nc(NC[C@H](C)O)n1	1568294	RJMMFBCWIKBUKP-BQBZGAKWSA-N	257.294	-0.534	0	40	CBAB	
CN1C(=O)C[C@H](NC(=O)CNC(=O)c2ccccc2)C1=O	5662630	HVASKVZUEFCSFN-JTQLQIEISA-N	289.291	-0.710	0	40	CBAB	
Cn1c(=O)c2c(ncn2-c2ccncc2)n(C)c1=O	13207410	BHWMGTMSJNBVEA-UHFFFAOYSA-N	257.253	-0.182	0	40	CBAB	
O=C([C@@H]1CCCN1)N1CCN(C(=O)[C@H]2CCCO2)CC1	19677386	RUVAOTJZXITLFF-NWDGAFQWSA-N	281.356	-0.412	0	40	CBAB	
Cc1nnsc1C(=O)N1CC(C(=O)N2CCOCC2)C1	19747409	PGFWPSHTHGQWAR-UHFFFAOYSA-N	296.352	-0.223	0	40	CBAB	
Cc1noc([C@]2(C)CN(S(C)(=O)=O)CCO2)n1	72383262	MSAWIGPKBLDDMI-VIFPVBQESA-N	261.303	-0.115	0	40	CBAB	
O=C(CCN1C(=O)CC2(CCCC2)C1=O)Nc1nn[nH]n1	79492840	SDTXOXYFSBYUFI-UHFFFAOYSA-N	292.299	-0.152	0	40	CBAB	
Nc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)cc1	95116933	BILOYIQVPVFEST-QMMMGPOBSA-N	288.281	-0.525	0	40	CBAB	
CN1CCN(C(=O)c2cccnc2)[C@@H](C(=O)N(C)C)C1	257322891	WHVVJRPUDMNRAY-GFCCVEGCSA-N	276.340	-0.074	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)Cc2ccncc2)[C@@H]1O	585287098	TXNBCARQSKGDKX-BZPMIXESSA-N	280.324	-0.143	0	40	CBAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cncnc1	585287868	GEROKCSOJDWSOC-UTUOFQBUSA-N	281.312	-0.023	0	40	CBAB	
CO[C@@H]1CC[C@@H](N(C)C(=O)/C=C/CN2CCOCC2)[C@H]1O	585292097	XAWKSFHYGAHYAW-KAZNMXOESA-N	298.383	-0.129	0	40	CBAB	
NC(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O	8276146	ZADBINZGLOKFOS-VIFPVBQESA-N	286.309	-0.316	0	40	CBAB	
COC(=O)[C@@H](NC(=O)c1cccc(NC=O)c1O)[C@H](C)O	13370154	FKDSAXOHMLWBNA-XVKPBYJWSA-N	296.279	-0.387	0	40	CBAB	biogenic,in-vitro
CCNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	13582036	RSZCYEFTGKKBDI-UHFFFAOYSA-N	269.282	-0.485	0	40	CBAB	
N=C(N)NC[C@@H](O)COc1ccc2c(c1)OCO2	58245857	LKOFUNVZLSWXKK-SSDOTTSWSA-N	253.258	-0.362	0	40	CBAB	
O=S(=O)(N1CCOCC1)N1CCSC[C@H]1CCO	95443861	KMTRCXFCFIMDMA-SNVBAGLBSA-N	296.414	-0.637	0	40	CBAB	
O=C(c1csnn1)N1CC[C@@H]2[C@@H]1CC(=O)N2CCO	96081278	ODDGZBQAZZEWPH-BDAKNGLRSA-N	282.325	-0.654	0	40	CBAB	
Cc1cc(=O)n2nc(N3CC[C@H](C(=O)O)C3)nc2[nH]1	96516064	RXDMPFWYAHLNLG-ZETCQYMHSA-N	263.257	-0.363	0	40	CBAB	
CN1CCN(C(=O)CCc2ccnn2C)C[C@@H](C(N)=O)C1	257331059	XRFILHAOQAOBAI-NSHDSACASA-N	293.371	-0.772	0	40	CBAB	
Nc1ccccc1N1C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]21	575420737	JUZQZBTYKDWVLF-SCZZXKLOSA-N	267.310	-0.036	0	40	CBAB	
CNC(=O)[C@@H]1CN(Cc2[nH]cnc2C)CCN(C(C)=O)C1	607854250	FYZYPZGUIRZUPD-GFCCVEGCSA-N	293.371	-0.256	0	40	CBAB	
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O	299195	HLRQJAXOZIIORA-ZRPKBAQZSA-N	281.264	-0.584	0	40	CBAB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1	1320079	ZUJDLWWYFIZERS-HPCHECBXSA-N	297.307	-0.991	0	40	CBAB	
OC[C@@H](O)[C@H]1OC(c2ccccc2)O[C@@H]1[C@H](O)CO	5338933	KGCCGENNVISAGU-DDHJBXDOSA-N	270.281	-0.824	0	40	CBAB	
O=C(NCCCO)c1cnc2sccn2c1=O	32611714	HSFNNXHRIBCGNU-UHFFFAOYSA-N	253.283	-0.132	0	40	CBAB	
CN(C)CCCNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1	32648349	ISFXMXFANJNPCP-NSHDSACASA-N	291.417	-0.274	0	40	CBAB	
NC(=O)CN1CCC[C@H]1C(=O)NCC(F)(F)F	49332505	LTQLLDXWYVGIEW-LURJTMIESA-N	253.224	-0.385	0	40	CBAB	
CC[C@H](C)[C@H](NC(=O)CN(C)CCO)C(=O)OC	49634029	JBBZLJSCQFDQSS-ONGXEEELSA-N	260.334	-0.386	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H](NC(=O)c2cc[nH]n2)C1	67814606	ZSQKMSIBEBRMTG-MRVPVSSYSA-N	272.330	-0.437	0	40	CBAB	
CN1CC[C@H](C(=O)N2CCN(CC(C)(C)O)CC2)C1	69973932	KOYSOPBWXKNBEE-LBPRGKRZSA-N	269.389	-0.147	0	40	CBAB	
COCC(=O)N1C[C@@H]2CN(C(=O)c3cnccn3)C[C@H]2C1	96100342	SXKCZRSXLCPSJS-GHMZBOCLSA-N	290.323	-0.347	0	40	CBAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)NCCO	2671174	WGORYHSYKOIFNI-UHFFFAOYSA-N	259.283	-0.036	0	40	CBAB	
CSc1ncnc2nn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)cc12	5275137	RILARCZNYHFELC-PRKAOEEVSA-N	298.324	-0.840	0	40	CBAB	
O=C(NN1CCOCC1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O	5382636	RSYQDTZLLQSHGK-RGOKHQFPSA-N	268.269	-0.996	0	40	CBAB	
Nc1cc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)n[nH]c2c(=S)[nH]1	17210169	PTHQAQQFLXGMLE-IFBATDGPSA-N	298.324	-0.643	0	40	CBAB	
C[C@H]1NC(=O)NC2=C1C(=O)N(CCCC(=O)O)C2	22115248	BREYRUJDSIVAKU-ZCFIWIBFSA-N	253.258	-0.351	0	40	CBAB	
CNc1ccccc1C(=O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O	35457020	XLGJBANZFAQPOK-SABRMQOHSA-N	297.307	-0.287	0	40	CBAB	biogenic,in-vitro
COCCn1c(C(=O)OC)cc2c(=O)n(C)c(=O)n(C)c21	36294435	UVJUOKXNOJIJSJ-UHFFFAOYSA-N	295.295	-0.528	0	40	CBAB	
O=C(CN1CCN(c2ncccn2)CC1)N1CCNC1=O	36386048	ZSCDISPFQOXJJV-UHFFFAOYSA-N	290.327	-0.850	0	40	CBAB	
O=C1CN(C(=O)c2cn(-c3ccccc3)nn2)CCN1	40510384	XFHCOPFLIHHBGX-UHFFFAOYSA-N	271.280	-0.161	0	40	CBAB	
CN(C)CCCNC(=O)c1[nH]nc2c1CNCC2	42784007	LOUJJCIWENTESO-UHFFFAOYSA-N	251.334	-0.263	0	40	CBAB	
CCCCN(CC(N)=O)Cc1nc2c(cnn2C)c(=O)[nH]1	52827955	IDRPTXGBIFKXKM-UHFFFAOYSA-N	292.343	-0.256	0	40	CBAB	
O=C1CCN(c2cc(N3CCC[C@H]3CO)ncn2)CCN1	72276276	BVCPBOXTFCFMQM-NSHDSACASA-N	291.355	-0.236	0	40	CBAB	
Cc1nccc(CN2CCO[C@@](C)(C(N)=O)C2)n1	72379735	LTHWILRMXSHWEI-GFCCVEGCSA-N	250.302	-0.139	0	40	CBAB	
CNC(=O)CN1CCC(c2nn(C)c(=O)n2C2CC2)CC1	77154231	XXCBRMXXIGHNFQ-UHFFFAOYSA-N	293.371	-0.158	0	40	CBAB	
CC(C)CN1CCO[C@@H](CNS(N)(=O)=O)C1	89840210	OVZLEJWHAJRJIS-VIFPVBQESA-N	251.352	-0.864	0	40	CBAB	
CC(=O)O[C@@H]1O[C@H](CO)[C@H](OC(C)=O)[C@@H]1OC(C)=O	95949859	BGAWRLZKVIFLKK-VPOLOUISSA-N	276.241	-0.870	0	40	CBAB	
COCCn1cc2c(n1)[C@H](CNS(C)(=O)=O)OCC2	96044334	AKYTVHLGEJSRDK-JTQLQIEISA-N	289.357	-0.308	0	40	CBAB	
Cc1ncc2c(c1O)[C@@H](c1c(O)[nH]c(=O)n(C)c1=O)OC2	106880278	NEZQCZNNKWULEW-JTQLQIEISA-N	291.263	-0.192	0	40	CBAB	
CNC(=O)[C@H]1CN(c2ncnc3[nH]cnc23)CCO1	408170490	DZSWICCYTKLZLH-SSDOTTSWSA-N	262.273	-0.696	0	40	CBAB	
O=c1nc(O)c(Cl)cn1[C@@H]1C[C@H](CO)[C@@H](O)O1	584577630	UMHOBANQRMEWEG-YFEGFQIRSA-N	262.649	-0.552	0	40	CBAB	
COc1ncccc1C(=O)N(C)[C@@H]1COC[C@@H](OC)[C@H]1O	585286992	QHHZCRSBQCZIBS-UTUOFQBUSA-N	296.323	-0.063	0	40	CBAB	
CN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)[C@H]1[C@H]2COC[C@H]21	1565552934	DSKXECTYURYBCC-SSSAOXCUSA-N	250.298	-0.290	0	40	CBAB	
CN(C)c1nc(N)nc(COn2nnc3ccccc32)n1	1423999	RCJFMYIPWBBCGH-UHFFFAOYSA-N	286.299	-0.107	0	40	CBAB	
CC(=O)NC(C)(C)c1cnnn1-c1nonc1N	1427433	SGMDXNBDTOEZTK-UHFFFAOYSA-N	251.250	-0.396	0	40	CBAB	
CS(=O)(=O)NC1CCC(NS(C)(=O)=O)CC1	1456998	MRGNCDIZZKSRKE-UHFFFAOYSA-N	270.376	-0.604	0	40	CBAB	
C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O	2390895	DHBKYZYFEXXUAK-ONGXEEELSA-N	293.323	-0.738	0	40	CBAB	
OC[C@@H]1O[C@@H](Oc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C@@H]1O	4010947	VTNZLQTUEWINQW-VSSNEEPJSA-N	290.699	-0.481	0	40	CBAB	biogenic
C[C@@H](O)[C@H](NC[C@H](O)COc1ccccc1)C(=O)O	5372233	XGUKFKZPOIUQMI-SCVCMEIPSA-N	269.297	-0.150	0	40	CBAB	
O=C1C=CC(=O)N1c1ccnc(N2C(=O)C=CC2=O)c1	13205169	XPFZQHWJOVWECA-UHFFFAOYSA-N	269.216	-0.060	0	40	CBAB	
O=CN1CCN(CC(=O)Nc2nccs2)CC1	14671939	XHIXMQZQAURZLO-UHFFFAOYSA-N	254.315	-0.144	0	40	CBAB	
O=C(CCn1cccn1)N1CCS(=O)(=O)CC1	19406133	YRUDFPMLDFVJAL-UHFFFAOYSA-N	257.315	-0.470	0	40	CBAB	
CCc1cnc2c(c1NC[C@@H](C)O)c(=O)n(C)c(=O)n2C	22767702	PENPIESHZMGVKN-MRVPVSSYSA-N	292.339	-0.013	0	40	CBAB	
O[C@@H](COCCN1CCOCC1)CN1CCOCC1	33404358	WBSKTCIHQANSCJ-CYBMUJFWSA-N	274.361	-0.972	0	40	CBAB	
O=C(NC[C@H]1OC[C@@H]2CCNC[C@H]12)c1cnccn1	96056290	DMZNCXKAIVUHGV-JBLDHEPKSA-N	262.313	-0.169	0	40	CBAB	
COCCN1C[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]2C1=O	96244983	FOUSNWUHVIKERU-STQMWFEESA-N	278.356	-0.043	0	40	CBAB	
O=C(COCCO)N[C@H](Cc1ccccc1)C(=O)O	247449411	ZHDAZVRBWOZTDR-LLVKDONJSA-N	267.281	-0.193	0	40	CBAB	
CCS(=O)(=O)NC[C@]1(O)CCN(c2ncccn2)C1	257327856	XDALELLEGIVTOZ-LLVKDONJSA-N	286.357	-0.643	0	40	CBAB	
NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)CCN1CCCC1=O	257334891	YHULPUFECUQIQZ-MNOVXSKESA-N	296.371	-0.807	0	40	CBAB	
CSCC[C@H](O)CNS(=O)(=O)c1cnn(C)c1	1775967291	LBRCZMBOKILDQS-QMMMGPOBSA-N	279.387	-0.188	0	40	CBAB	
O=C1NC(=O)[C@H]2CN(c3cc(-n4cccn4)ncn3)C[C@@H]12	1888860076	YREJSKPQHHNZBO-DTORHVGOSA-N	284.279	-0.629	0	40	CBAB	
CC1(C(=O)O)OCC2(CO1)COC(C)(C(=O)O)OC2	345600	ITZXKPLFKJKCNR-UHFFFAOYSA-N	276.241	-0.332	0	40	CBAB	
CCn1nnnc1SCC(=O)N1CCOCC1	4409067	IVSLNMXIOZKWCF-UHFFFAOYSA-N	257.319	-0.356	0	40	CBAB	
CNC(=O)CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1	12889634	KHOPERASFDECGC-UHFFFAOYSA-N	299.352	-0.587	0	40	CBAB	
O=S1(=O)CC[C@@H](NC(=S)OC[C@H]2CO2)C1	40168248	NZTKFNYWLGBLHA-RNFRBKRXSA-N	251.329	-0.537	0	40	CBAB	
C[C@H](C(=O)NC1CCN(CC(N)=O)CC1)n1cccn1	45065393	XIPGUUSINCAUAH-SNVBAGLBSA-N	279.344	-0.490	0	40	CBAB	
CC[C@@H]1CCCCN1C(=O)CN1C[C@H](O)C[C@@H]1C(N)=O	65488950	BUZAGLASYODCNG-IJLUTSLNSA-N	283.372	-0.302	0	40	CBAB	
COCCN1CCN([C@@H](C)C(=O)NC[C@H]2CCCO2)CC1	71886879	HCKAVOMESBEJOE-UONOGXRCSA-N	299.415	-0.066	0	40	CBAB	
Cn1ccc(C(=O)N2CCO[C@](C)(C(N)=O)C2)n1	72355279	NSMKBJUXRARDGC-NSHDSACASA-N	252.274	-0.864	0	40	CBAB	
CC(C)n1nccc1C(=O)N1CCN(C)C[C@@H](C(N)=O)C1	257278710	ODIJUSFOQKXFPO-LLVKDONJSA-N	293.371	-0.047	0	40	CBAB	
CN(C)C(=O)[C@@]12CCO[C@@H]1CCN(C(=O)C1CC(O)C1)C2	1565548480	ZFPVLOUOXVIWEQ-WKQXJPDBSA-N	296.367	-0.147	0	40	CBAB	
CN(C)CCNC(=O)CNC(=O)c1ccc2c(c1)OCO2	3426996	PKTBSPJUYCETCB-UHFFFAOYSA-N	293.323	-0.177	0	40	CBAB	
Cc1cc2nc(N)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C	4830572	HTDHNENVSFMBLB-UMSGYPCISA-N	293.323	-0.153	0	40	CBAB	
CCCN1CCN(CC(=O)N[C@H]2CCCCNC2=O)CC1	69570808	DCOUWTLZMKZJOB-ZDUSSCGKSA-N	296.415	-0.201	0	40	CBAB	
C[C@@]1(C(N)=O)CN(C(=O)c2cscn2)CCO1	72355273	CLNUYFDTBCEVBR-JTQLQIEISA-N	255.299	-0.141	0	40	CBAB	
COCCNC(=O)C(=O)NC[C@@](C)(O)c1cccs1	75155917	GZLQNXHPGMFOKK-GFCCVEGCSA-N	286.353	-0.166	0	40	CBAB	
COCCS(=O)(=O)N1CCN(C2CCOCC2)CC1	80826565	USXZNABNRJIXSJ-UHFFFAOYSA-N	292.401	-0.241	0	40	CBAB	
Cc1ncc(C(=O)N2CCN(C)[C@@H](C(=O)N(C)C)C2)cn1	257270659	MVDLUIOXYMSTND-GFCCVEGCSA-N	291.355	-0.371	0	40	CBAB	
COC(CNC(=O)C(=O)N[C@H](C)c1cccnc1)OC	1889022026	MWMBXHJXMORBLR-SECBINFHSA-N	281.312	-0.006	0	40	CBAB	
COCCN1CCOC[C@@]2(C1)CN(C(=O)C1CC1)CCO2	2055816032	FZNFDEPEJXITIR-OAHLLOKOSA-N	298.383	-0.027	0	40	CBAB	
CN(C)c1ccnc(N2CCN([C@H]3COC[C@@H]3O)CC2)n1	2087122234	YWEXXHSWQVRYLD-RYUDHWBXSA-N	293.371	-0.576	0	40	CBAB	
N[C@@H](CCCC[C@H](C(=O)O)P(=O)(O)O)C(=O)O	2139783	MBNZSMCURPDTOH-NTSWFWBYSA-N	269.190	-0.410	0	40	CBAB	biogenic
CCOC(=O)CNC(=O)c1n[nH]nc1Br	3767158	SOAYHYQTTHTWRU-UHFFFAOYSA-N	277.078	-0.140	0	40	CBAB	
CC(C)n1nnnc1S[C@@H](C)C(=O)NC(N)=O	12599055	LAVQJSAWBUUWFU-YFKPBYRVSA-N	258.307	-0.071	0	40	CBAB	
COCCCNC(=O)CN1CCN(CCC(=O)O)CC1	35124613	VYRMTYVNUFDXBP-UHFFFAOYSA-N	287.360	-0.769	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)Cn2ccccc2=O)CC1	71881053	BTPQXQKNNMSJBJ-ZDUSSCGKSA-N	293.367	-0.237	0	40	CBAB	
CN(C)S(=O)(=O)N[C@H]1CN(c2ccc(F)cc2)C1=O	96006737	DDRBEPUKLSUXIM-JTQLQIEISA-N	287.316	-0.063	0	40	CBAB	
CC[C@@H]1C(=O)NCCN1C(=O)c1ccc(=O)n(C)c1	106689187	PZOUNGAQGZSCIZ-SNVBAGLBSA-N	263.297	-0.264	0	40	CBAB	
O=c1/c(=C/NCCO)sc2nc(-c3ccncc3)nn12	256027773	AVCBBFDSUVNIJM-CLFYSBASSA-N	289.320	-0.748	0	40	CBAB	
O=C(N[C@@H]1CN(Cc2cc[nH]n2)C[C@H]1O)c1cscn1	257214734	CNFHVXULKPELDU-MWLCHTKSSA-N	293.352	-0.159	0	40	CBAB	
CCN(CC)S(=O)(=O)N1CC[C@@](O)(CN(C)C)C1	257313349	USAWMVMVYNTJMW-LLVKDONJSA-N	279.406	-0.429	0	40	CBAB	
COc1cc(N2CCN([C@H]3COC[C@H]3O)CC2)ncn1	361336653	RDHAEVAJOPUAFD-WDEREUQCSA-N	280.328	-0.633	0	40	CBAB	
Cc1noc(CN2CCO[C@@H](C(=O)N3CCOCC3)C2)n1	1889111392	KOKUPJHVUBMERG-LLVKDONJSA-N	296.327	-0.562	0	40	CBAB	
O=C(C1CN(c2ccc3nncn3n2)C1)N1CCOCC1	2298199227	RAHQOIUKBSQWCS-UHFFFAOYSA-N	288.311	-0.581	0	40	CBAB	
O=c1[nH]c(=O)n([C@H]2C[C@H](F)[C@@H](CO)O2)cc1Cl	1851238	WKVDSZYIGHLONN-RRKCRQDMSA-N	264.640	-0.192	0	40	CBAB	investigational
CCOc1nc(=O)c(C)cn1[C@@H]1C[C@@H](O)[C@H](CO)O1	2569975	ALVZYWVHJVQICM-UTLUCORTSA-N	270.285	-0.409	0	40	CBAB	
COc1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4775771	YSHDAMLQPKTCBM-FNOROQBZSA-N	281.268	-0.949	0	40	CBAB	
Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	4899427	XCNVFDDRUPMRPU-IIRVCBMXSA-N	287.337	-0.839	0	40	CBAB	in-vitro
CC(=O)N[C@H]1[C@@H](Oc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O	5438608	ZUJDLWWYFIZERS-RGDJUOJXSA-N	297.307	-0.991	0	40	CBAB	
CN1CN(C(=O)N2CN(C)C(=O)N(C)C2)CN(C)C1=O	5810867	LNGKPQHETDTYSP-UHFFFAOYSA-N	284.320	-0.465	0	40	CBAB	
COC(=O)c1ccc([C@H]2NN(C)[C@H]3C(=O)NC(=O)[C@H]23)cc1	19171960	DFONJPAUOMNJTC-GMTAPVOTSA-N	289.291	-0.395	0	40	CBAB	
CCCCC[C@H](C)NC(=O)NC(C(N)=O)C(N)=O	29726505	HACGYBXPHUDWEL-ZETCQYMHSA-N	258.322	-0.406	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)N2CCN(C)CC2)C[C@@H](C)O1	48411663	VRZYGVLYUNXDEJ-PHIMTYICSA-N	277.390	-0.412	0	40	CBAB	
NC(=O)CCn1cnc2c(nnn2-c2ccccc2)c1=O	58209418	QWSCEVHPNXATJR-UHFFFAOYSA-N	284.279	-0.147	0	40	CBAB	
CC(C)(C)[C@H](O)CN1CCN(C(=O)Cn2cnnn2)CC1	69951192	DXLRYIOGXGSASG-LLVKDONJSA-N	296.375	-0.776	0	40	CBAB	
CC(=O)N1CCc2[nH]nc(C(=O)N3CCN(C)CC3)c2C1	96044163	IAPNKDZUSHITFN-UHFFFAOYSA-N	291.355	-0.298	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)C(=O)O	218135994	QWWXCTCAUTVMRV-FOGDFJRCSA-N	299.304	-0.292	0	40	CBAB	
O=C(CN1CC[C@@]2(CCCO2)[C@@H](O)C1)N1CCOCC1	257221252	DOCWDNVQFSVVQU-JSGCOSHPSA-N	284.356	-0.539	0	40	CBAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ncccn1	575420725	JSKMIIGCOYEBDP-RQJHMYQMSA-N	254.271	-0.828	0	40	CBAB	
CN(C)CCCn1cnc2c1c(=O)[nH]c(=O)n2C	36355	WWDOBZVPBITZJO-UHFFFAOYSA-N	251.290	-0.625	0	40	CBAB	biogenic
C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCO	6259988	GQXFJQZGEPQBLO-QMMMGPOBSA-N	290.316	-0.399	0	40	CBAB	
CN1CCC(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	17008235	BVBWFQUILKMNDO-KXNHARMFSA-N	280.324	-0.149	0	40	CBAB	
Cn1c(=O)c2ccc(C(=O)N3CCCC3)nc2n(C)c1=O	24538659	XNFSKGAVHFRCMB-UHFFFAOYSA-N	288.307	-0.132	0	40	CBAB	
NS(=O)(=O)c1cnc(N2CCC[C@@H](CO)C2)s1	58434904	GJUMCMHIRRCOEW-SSDOTTSWSA-N	277.371	-0.001	0	40	CBAB	
CC[C@@H]1CN(CCN2C(=O)CNC2=O)CCN1CCOC	69738077	UZKCTOOZOQFZQJ-GFCCVEGCSA-N	298.387	-0.419	0	40	CBAB	
CNC(=O)CN1CCO[C@H]2CN(Cc3ccccn3)C[C@H]21	96054324	MQLTZFLRZYTSNP-KGLIPLIRSA-N	290.367	-0.287	0	40	CBAB	
O=C(O)[C@@H]1CCCN(S(=O)(=O)c2ccc[nH]c2=O)C1	96516498	QEGNFQFRKMRLOF-MRVPVSSYSA-N	286.309	-0.140	0	40	CBAB	
CCC(NC[C@@H]1CCCO1)=C1C(=O)NC(=O)NC1=O	101049646	HJQUSVDIBYXNND-ZETCQYMHSA-N	267.285	-0.215	0	40	CBAB	
NC(=O)N1C[C@H](NC(=O)c2cnccn2)[C@@H]2OCCC[C@@H]21	107204540	GVOXVQZLXBRFGT-DCAQKATOSA-N	291.311	-0.483	0	40	CBAB	
CCS(=O)(=O)N1CC[C@H]2OCC(=O)N(C)[C@H]2C1	257218069	DBTIDLBOVMGBQT-DTWKUNHWSA-N	262.331	-0.732	0	40	CBAB	
CN(C)CCCC(=O)N1CC[C@](O)(CN(C)C)C1	257287481	PQEBEGZHHOWKEY-ZDUSSCGKSA-N	257.378	-0.147	0	40	CBAB	
CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(CC(C)C)C2)C1	514290422	ZAUVPNGCTLJXOV-ZIAGYGMSSA-N	281.400	-0.006	0	40	CBAB	biogenic,in-vitro
Cc1ccc(CN(CCO)[C@H]2CS(=O)(=O)C[C@H]2O)cc1	575422280	UOBZBTQYBYNEAN-UONOGXRCSA-N	299.392	-0.053	0	40	CBAB	
CC(=O)N1CCC[C@]1(CO)CC(=O)N1CCOCC1	585281039	RYPSMIQJOAXIME-CYBMUJFWSA-N	270.329	-0.391	0	40	CBAB	
NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1	1569737	QWKXKQOEFDFKMB-VXGBXAGGSA-N	261.325	-0.049	0	40	CBAB	
COCCNC(=O)Cn1nnc2ccccc2c1=O	3617831	IBYPNLGUUIGCEB-UHFFFAOYSA-N	262.269	-0.446	0	40	CBAB	
COCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)OC)[C@H]3C1=O	5164715	AWCFTIJKBYRZJA-YAMSLAJTSA-N	281.308	-0.022	0	40	CBAB	
NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1	6161427	USYOEXCFDYGVPA-UHFFFAOYSA-N	275.264	-0.116	0	40	CBAB	
O=C(Cn1nnc(-c2cccs2)n1)N1CCNC1=O	6590849	UKHLPWXTNKYIEI-UHFFFAOYSA-N	278.297	-0.047	0	40	CBAB	
C[C@@H](C(=O)N1CCNC(=O)C1)N1Cc2ccccc2C1=O	32102048	RNRJWCVMALNXMW-JTQLQIEISA-N	287.319	-0.011	0	40	CBAB	
CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2cnccn2)C1	40515945	RROATSSUPOYAFC-JTQLQIEISA-N	298.368	-0.122	0	40	CBAB	
COCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O	71792687	WXTPPDPYUDOHOC-JDVQERKKSA-N	253.254	-0.501	0	40	CBAB	
COCCCNC(=O)[C@@H](C)N1CCN(C[C@H](C)O)CC1	71877395	XJVLFXOIVQPNCX-QWHCGFSZSA-N	287.404	-0.474	0	40	CBAB	
C[C@H](Cn1cccn1)NCCN1C(=O)CNC1=O	71879136	HGWKOGWSZVZXTN-SECBINFHSA-N	251.290	-0.587	0	40	CBAB	
CCCCNC(=O)N1CCN2C(=O)NC(=O)[C@@H]2C1	95467207	XNVOVNLDYKXLOS-QMMMGPOBSA-N	254.290	-0.268	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)NC[C@H]2CCOC2)C[C@@H](C)O1	106072513	UTIVLNVUYYULDP-OUAUKWLOSA-N	278.374	-0.034	0	40	CBAB	
CCc1nccn1CCC(=O)N1CCO[C@@](C)(C(N)=O)C1	257229516	FYJQSKVMTKYISM-CQSZACIVSA-N	294.355	-0.062	0	40	CBAB	
CNC(=O)CN1CCC[C@H](NS(=O)(=O)C2CC2)C1	2086869147	YHTQRPILJCJPSV-VIFPVBQESA-N	275.374	-0.721	0	40	CBAB	
CN(C)C(=O)CSc1nc(N)cc2ncnn12	1406501	BEBCRPBNYSSXNT-UHFFFAOYSA-N	252.303	-0.113	0	40	CBAB	
C/C=C1/O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	5498601	NYHGTAGORPZMSF-SAZNXQKXSA-N	263.257	-0.437	0	40	CBAB	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)OCC	16789861	CIQHHUCFNCOLTC-OCAPTIKFSA-N	294.329	-0.356	0	40	CBAB	
CCS(=O)(=O)N(C)Cc1ncc(C(=O)O)c(=O)[nH]1	20134295	YVDLXNJECJHKJK-UHFFFAOYSA-N	275.286	-0.750	0	40	CBAB	
CCCN(CCC)CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	27269897	PJRFWRZJNWCWFH-UHFFFAOYSA-N	296.371	-0.029	0	40	CBAB	
NCCCCCCN1C(=O)N[C@H]2CS(=O)(=O)C[C@H]21	40167830	VYGIGXBEOSNAOD-VHSXEESVSA-N	275.374	-0.304	0	40	CBAB	
C[C@H]1CN(C[C@H](O)CN2CCCNCC2)C[C@@H](C)O1	64875859	HJBZXKFAAKNDLH-HZSPNIEDSA-N	271.405	-0.248	0	40	CBAB	
COCCN1CCN(CCCS(=O)(=O)N(C)C)CC1	69951620	URXRZKSDTVELOP-UHFFFAOYSA-N	293.433	-0.468	0	40	CBAB	
CN1C[C@@H](C(=O)N2CCC[C@H](n3cncn3)C2)CC1=O	72234840	UVTLURBHHYIODP-QWRGUYRKSA-N	277.328	-0.080	0	40	CBAB	
O=C(O)[C@H]1CCCN(S(=O)(=O)c2ccc[nH]c2=O)C1	96516497	QEGNFQFRKMRLOF-QMMMGPOBSA-N	286.309	-0.140	0	40	CBAB	
CNC(=O)[C@@H]1CCCN1S(=O)(=O)C[C@@H](C)OC	195250359	LKWKSKLTONWILH-BDAKNGLRSA-N	264.347	-0.439	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO	218135497	FWHPYDQFHGEZJF-TUAOUCFPSA-N	285.321	-0.385	0	40	CBAB	
Cc1nc[nH]c1CN1C[C@@H](O)[C@H](NC(=O)c2c[nH]cn2)C1	257304221	SKOPMGMYHDNTNG-VXGBXAGGSA-N	290.327	-0.584	0	40	CBAB	
COc1cc(CCC(=O)N[C@H]2CN(C)C[C@H]2C(N)=O)on1	257310436	UFBSAMQUMMROCP-ZJUUUORDSA-N	296.327	-0.853	0	40	CBAB	
O=C(Cn1ncccc1=O)N1CC[C@@H](n2ccnn2)C1	585321575	XQSKIDOYHHULKL-SNVBAGLBSA-N	274.284	-0.692	0	40	CBAB	
COCCNC(=O)[C@@]12C[C@H]1CCN2C(=O)c1cn(C)cn1	2056224978	LXQICWQWQJASSQ-QMTHXVAHSA-N	292.339	-0.213	0	40	CBAB	
CC(C)[C@H](C)NC(=O)COC(=O)C1=NNC(=O)CC1	6364959	AXFAKTINUNQVAO-QMMMGPOBSA-N	269.301	-0.044	0	40	CBAB	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCNCC2)cc1	13736400	BGYWSBNUWMOTQR-UHFFFAOYSA-N	297.380	-0.295	0	40	CBAB	
COCCCS(=O)(=O)NCC(=O)NCC(C)C	84544303	KLZBDYYYJMPVJE-UHFFFAOYSA-N	266.363	-0.286	0	40	CBAB	
Cn1ccnc1C(=O)N[C@@H]1CN(C(N)=O)[C@@H]2CCCO[C@H]12	96038664	AVPDVFJVWVJSDF-OPRDCNLKSA-N	293.327	-0.540	0	40	CBAB	
O=c1c(NCCNCCO)c(NCc2ccncc2)c1=O	101690281	WRMSOFPMOCLUBV-UHFFFAOYSA-N	290.323	-0.717	0	40	CBAB	
CN(C)C(=O)[C@@H]1CCN(C(=O)c2ccn(C)n2)C1	205702980	RWPHMMJOZIIJLC-SECBINFHSA-N	250.302	-0.030	0	40	CBAB	
CN(C)C[C@@]1(O)CCN(S(=O)(=O)c2cn(C)cn2)C1	257241338	HXRXGNRKJWBWIB-NSHDSACASA-N	288.373	-0.893	0	40	CBAB	
CC(C)(C)[C@@H]1CNC(=O)[C@@H]1C(=O)N1CC[C@@H](O)C1	606440754	WGVLWKGHBXBIHI-OPRDCNLKSA-N	254.330	-0.012	0	40	CBAB	
CN(C)[C@@H](Cn1cc(Cl)c(O)nc1=O)C(=O)O	1772595143	CIIJXPPOTYXKCB-LURJTMIESA-N	261.665	-0.383	0	40	CBAB	
COCC(=O)N1CC[C@H]2[C@@H](CC1)OCCN2CCN(C)C	2055746284	KCMQHCXJPBEPHA-UONOGXRCSA-N	299.415	-0.114	0	40	CBAB	
O=C(O)Cn1c(=O)c(F)cn([C@H]2CCCO2)c1=O	4218797	XPFDWZAZTFWOQS-SSDOTTSWSA-N	258.205	-0.457	0	40	CBAB	
Cc1ccc(NC(=O)C(=O)NCCN2CCNCC2)cc1	19372158	XYBGOFGIUGMDPV-UHFFFAOYSA-N	290.367	-0.045	0	40	CBAB	
CNC(=O)[C@]1(C)CN(CC(=O)Nc2cc(C)on2)CCO1	19747057	GEFHCTLIVKGYFC-ZDUSSCGKSA-N	296.327	-0.242	0	40	CBAB	
Nc1nonc1-c1noc(CN2CCOCC2)n1	19933836	QDIJOEHFXKCXEY-UHFFFAOYSA-N	252.234	-0.466	0	40	CBAB	
CCc1c(COC)nc(N2CCN(C=O)CC2)[nH]c1=O	22448427	CLFHBBNZZGVRJQ-UHFFFAOYSA-N	280.328	-0.243	0	40	CBAB	
C[C@]1(NC(=O)OCCOCCO)CCS(=O)(=O)C1	40168486	XKPUKKUDPODXEJ-JTQLQIEISA-N	281.330	-0.701	0	40	CBAB	
O=C(NCc1cc[nH]n1)N[C@H]1CCS(=O)(=O)C1	48250461	WWEXYENRRKUHQL-QMMMGPOBSA-N	258.303	-0.604	0	40	CBAB	
CC(=O)N[C@H]1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1	48794938	QZNGYYABUOQTCF-QWRGUYRKSA-N	288.369	-0.452	0	40	CBAB	
NC(=O)[C@H]1CCCN1c1cc(N2CCOCC2)ncn1	69655755	YCWHBHDDLHQWKX-SNVBAGLBSA-N	277.328	-0.233	0	40	CBAB	
CC(C)(O)CN1CCN(C(=O)[C@H]2CCOC2)CC1	69840975	USGHFNFHFZORHO-NSHDSACASA-N	256.346	-0.062	0	40	CBAB	
COC(=O)Nc1cc(C(=O)N[C@H](CO)C(=O)OC)ccn1	72233661	TWVJIZZTWZTQPZ-MRVPVSSYSA-N	297.267	-0.476	0	40	CBAB	
COCCN1C(=O)C(=O)N(CCCn2ccnc2)C1=O	89414083	ZGNQIERNOJBVNY-UHFFFAOYSA-N	280.284	-0.290	0	40	CBAB	
COC(=O)[C@@H]1C[C@H](O)CN1CCCc1cnn(C)c1	89755633	ZUQMGVNFLDLKQE-RYUDHWBXSA-N	267.329	-0.039	0	40	CBAB	
CC[C@@H]1CN(C(=O)[C@H]2COCCO2)C[C@H]1N1CCOCC1	107354603	CWCKHTFWTZLYPT-MGPQQGTHSA-N	298.383	-0.029	0	40	CBAB	
Cn1ccnc1CNC[C@]1(CO)C[C@H](O)[C@H](O)C1	107430819	AZJZUUKYYHYTPV-PEGIJTEDSA-N	255.318	-0.996	0	40	CBAB	biogenic,in-vitro
CNC(=O)O[C@@](C(N)=O)(C(=O)OC)c1ccccc1	255190432	XEMDVYCNQOLCPV-LBPRGKRZSA-N	266.253	-0.104	0	40	CBAB	
O=C(O)CN1CSC(=S)N(CC(=O)O)C1	1672029	XPMFGMLJLZFQIM-UHFFFAOYSA-N	250.301	-0.294	0	40	CBAB	
N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2391137	NALWOULWGHTVDA-UWVGGRQHSA-N	296.279	-0.694	0	40	CBAB	endogenous,in-man
CCOC(=O)[C@@H]1C[C@@H](O)[C@H](C(=O)OCC)C[C@@H]1O	4759191	LIDAQHTYHFTVGI-KYXWUPHJSA-N	260.286	-0.139	0	40	CBAB	in-vitro
COCCn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O	6660652	HKKWAZPMUPVYHR-UHFFFAOYSA-N	278.268	-0.104	0	40	CBAB	
COCCNc1ccnc2c1c(=O)n(C)c(=O)n2C	22767764	XAHKVSWMYKTJDK-UHFFFAOYSA-N	264.285	-0.310	0	40	CBAB	
CCN(CC)S(=O)(=O)N[C@@H]1CCCCNC1=O	40527167	YGCRGBAWPYEUKK-SECBINFHSA-N	263.363	-0.169	0	40	CBAB	
C[C@H]1COCCN1S(=O)(=O)N1CCOCC1	44914365	JIBUEXLMQVWHBY-VIFPVBQESA-N	250.320	-0.716	0	40	CBAB	
Cc1ccc(S(=O)(=O)N[C@@H]2CCNC2)cc1C(N)=O	52093514	ODOOYCOCLJAQIV-SECBINFHSA-N	283.353	-0.266	0	40	CBAB	
O=C(c1n[nH]c2c1CCC2)N1CCN(CCO)CC1	75572617	VZVHTYKKEAWFKR-UHFFFAOYSA-N	264.329	-0.352	0	40	CBAB	
c1cnnc(NC[C@H]2CN(CCn3cncn3)CCO2)c1	89794313	GXHBFXJPBOBJMB-LBPRGKRZSA-N	289.343	-0.119	0	40	CBAB	
O=C(CC[C@@H]1NC(=O)NC1=O)NCC[C@@H]1CCCO1	97637175	VLSBCQVAMBTSEY-IUCAKERBSA-N	269.301	-0.340	0	40	CBAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ncccn1	575420724	JSKMIIGCOYEBDP-RNFRBKRXSA-N	254.271	-0.828	0	40	CBAB	
Nc1cn(CCF)nc1C(=O)NCCCN1CCOCC1	685936074	CVZSGJAQAUHPDT-UHFFFAOYSA-N	299.350	-0.113	0	40	CBAB	
CNC(=O)[C@H]1C[C@@H]2CCN(S(=O)(=O)C3CC3)C[C@@H]2O1	2055718369	KLCGSRKOQPQEBC-GDPRMGEGSA-N	288.369	-0.296	0	40	CBAB	
O=C(CC1CCNCC1)N1CCN(CCO)CC1	2583939	NURTURNTAJZINT-UHFFFAOYSA-N	255.362	-0.487	0	40	CBAB	
C[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	3014491	ALZVPLKYDKJKQU-OIBJUYFYSA-N	252.270	-0.149	0	40	CBAB	endogenous,in-man
CC(=O)N[C@@H](CSCC[C@@H](O)CO)C(=O)O	6761360	VGJNEDFZFZCLSX-SFYZADRCSA-N	251.304	-0.948	0	40	CBAB	in-vitro
Cc1c([C@@H]2[C@@H](C(N)=O)[C@@](C)(O)Nc3ncnn32)cnn1C	28296220	MODPOASXGZATBR-YGOYTEALSA-N	291.315	-0.855	0	40	CBAB	
O=C(NC[C@@H]1CCCO1)NC[C@H]1CCS(=O)(=O)C1	47594391	FQQUJEDQRXXAOS-ZJUUUORDSA-N	276.358	-0.101	0	40	CBAB	
CC(=O)NCCCNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1	48433671	AZJMUTKSVHFIMB-AOOOYVTPSA-N	293.389	-0.544	0	40	CBAB	
CN1CCCN(C(=O)NCCCNS(C)(=O)=O)CC1	65444332	PVJTVFGAOKDDNU-UHFFFAOYSA-N	292.405	-0.727	0	40	CBAB	
O=C(N[C@H]1CCc2nccn2C1)[C@H]1COCCO1	65463205	HNWKPEJHBOMEBY-VHSXEESVSA-N	251.286	-0.271	0	40	CBAB	
CCc1cc(C(=O)N2CCO[C@](C)(C(N)=O)C2)no1	72379806	VYCZDWLVDNFYQZ-LBPRGKRZSA-N	267.285	-0.047	0	40	CBAB	
O=C(CO)N1CC[C@H]2[C@@H]1CC(=O)N2c1cccnc1	96246035	TXKDWHXMXKJACH-QWRGUYRKSA-N	261.281	-0.220	0	40	CBAB	
CC(C)NC(=O)c1ccccc1NC(=O)C(=O)NCCO	408709006	OALNGNFOSJFAGM-UHFFFAOYSA-N	293.323	-0.128	0	40	CBAB	
CC(C)N1C[C@]2(CCCN(C[C@H](O)CO)C2)C1=O	585099269	ACDDAOSUDQKZQQ-WCQYABFASA-N	256.346	-0.328	0	40	CBAB	
COc1nc(OC)nc(N2CCC(C(N)=O)CC2)n1	1889074655	QZUUADVGLFHBTK-UHFFFAOYSA-N	267.289	-0.410	0	40	CBAB	
O=C(O)COC(=O)[C@H](Cc1cccc(F)c1)NC(=O)CO	2060996998	YZTRHZMFBIKLCZ-JTQLQIEISA-N	299.254	-0.527	0	40	CBAB	
CN(Cc1cccs1)C(=O)COC(=O)CNC(N)=O	3434612	QAOUXSMWJZSGLL-UHFFFAOYSA-N	285.325	-0.082	0	40	CBAB	
CC1(C)O[C@H]2[C@@H](OC(=O)CF)[C@H](O)[C@H](CO)O[C@@H]2O1	4792413	FUDKQBGGFSYOSZ-OQCUIOBLSA-N	280.248	-0.903	0	40	CBAB	
CNC(=S)N1CCN(CC(=O)N2CCCC2)CC1	13690241	FZEAPHCXSDPBGG-UHFFFAOYSA-N	270.402	-0.269	0	40	CBAB	
CCn1cc([C@@H]2C[C@H](C(=O)O)N(C)S(=O)(=O)N2)cn1	13997867	ZSCZTLVRDRBUDQ-DTWKUNHWSA-N	288.329	-0.433	0	40	CBAB	
CN1C[C@@]2(C)O[C@@]3(C[C@]2(C)N1C)N(C)N(C)C[C@]3(C)O	19170433	LXKALJLNKUNUAC-IGQOVBAYSA-N	284.404	-0.044	0	40	CBAB	
CNC(=O)c1ccc(S(=O)(=O)NCCNC(C)=O)cc1	48290587	QPIJTEUNASOTCC-UHFFFAOYSA-N	299.352	-0.539	0	40	CBAB	
COC(=O)CNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1	48433336	DDLVMGRYMZXIPB-SECBINFHSA-N	280.280	-0.083	0	40	CBAB	
O=C(CO)N1CCN(c2nccc(-n3cccn3)n2)CC1	95443230	BNFBQKVTJLUOMW-UHFFFAOYSA-N	288.311	-0.697	0	40	CBAB	
COC(=O)[C@@H](C)N(C#N)c1nc(OC)nc(N(C)C)n1	494092	UWJFZRKZQJZNMC-SSDOTTSWSA-N	280.288	-0.205	0	40	CBAB	
S/C1=N\CCOCCOCCOCCOCCN1	8828596	QBJVQWUEWBTBFV-UHFFFAOYSA-N	278.374	-0.058	0	40	CBAB	
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)O1	15958242	OLXZPDWKRNYJJZ-LYFYHCNISA-N	251.246	-0.951	0	40	CBAB	
O=C(NCCCN1CCOCC1)c1cnccn1	20573559	YQVUDAGNTORPQF-UHFFFAOYSA-N	250.302	-0.071	0	40	CBAB	
OC[C@H](O)[C@H]1O[C@@H]2O[C@H](c3ccccc3)O[C@@H]2[C@H]1O	39944847	RTVKKNRVPQYEHF-LSUSWQKBSA-N	268.265	-0.460	0	40	CBAB	
O=C(N[C@]1(C(=O)O)CCSC1)[C@H]1COCCO1	43509152	QBUJWIQWNQKOHO-GMSGAONNSA-N	261.299	-0.522	0	40	CBAB	
NC(=O)CN1CCN(C(=O)COCc2ccccc2)CC1	71846596	JPYQFZZJFQHNCM-UHFFFAOYSA-N	291.351	-0.167	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2cnccn2)CCO1	72379521	CSSSFUSTYGWETQ-SECBINFHSA-N	250.258	-0.936	0	40	CBAB	
CCOC(=O)[C@@H](C)CNS(=O)(=O)c1cnn(C)c1	79112618	JWCZEIKVCVSBFE-QMMMGPOBSA-N	275.330	-0.102	0	40	CBAB	
Cn1cc(S(=O)(=O)N[C@@H]2C=C[C@@H](C(=O)O)C2)cn1	92181911	QWZMXBBJFGSNMH-HTQZYQBOSA-N	271.298	-0.272	0	40	CBAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cnccn3)C[C@@H]2N1C	96182507	JZSBWBMWPBGIBG-JLLWLGSASA-N	289.339	-0.633	0	40	CBAB	
COC(=O)c1c[nH]c2nc(N3CCOCC3)nn2c1=O	102945523	XPGFRWFZUKREFV-UHFFFAOYSA-N	279.256	-0.959	0	40	CBAB	
COc1cc(C(=O)NCCn2nc(C)ccc2=O)ncn1	225530274	NBFJLLLIPQCYNW-UHFFFAOYSA-N	289.295	-0.220	0	40	CBAB	
CC(=O)N1CCC(N2C[C@@H]3NC(=O)CO[C@H]3C2)CC1	257227424	FPEZDKVQZRZTMY-RYUDHWBXSA-N	267.329	-0.804	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)CC2CCOCC2)C[C@H]1O	257304063	SJXOPWRDJVOHBE-VXGBXAGGSA-N	270.329	-0.489	0	40	CBAB	
CN1Cc2ccnn2[C@@H](CCNS(C)(=O)=O)C1	585111996	GOFXMWOFJIVXAJ-JTQLQIEISA-N	258.347	-0.191	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNCc2cncn2C)[C@@H]1O	585286602	MZMIUTCZCPBPIP-JLLWLGSASA-N	255.318	-0.468	0	40	CBAB	
C[C@@](N)(CC[P@](=O)(O)CCC(=O)O)C(=O)O	2139751	LBKZWQXMXIQPBZ-MRVPVSSYSA-N	253.191	-0.076	0	40	CBAB	biogenic
CCN1CCC[C@@H]1CNC(=O)C(=O)NCCCOC	6953101	HLKBIGBONRCARE-LLVKDONJSA-N	271.361	-0.260	0	40	CBAB	
COC(=O)Cn1c(=O)c2c(OC)c(C)cnc2n(C)c1=O	9648900	ULBNIKPFLZHGKO-UHFFFAOYSA-N	293.279	-0.415	0	40	CBAB	
CCN(CC)CCNC[C@@H](O)CN1CCN(C)CC1	19369348	MHUYECSJKBBHKZ-CQSZACIVSA-N	272.437	-0.474	0	40	CBAB	
Cc1csc(=O)n1CCC(=O)N1CCNC(=O)C1	28622765	UNYSDHMVJSAXHO-UHFFFAOYSA-N	269.326	-0.433	0	40	CBAB	
CC[C@H](C)NC(=O)Cn1nnc2c(C)n(C)nc2c1=O	32647429	CMWKDSDQFPVTGL-ZETCQYMHSA-N	278.316	-0.252	0	40	CBAB	
COC(=O)[C@@H](C)N(CC(=O)N1CCNC1=O)C1CC1	69771514	VCFBGEDHCZSPJQ-MRVPVSSYSA-N	269.301	-0.436	0	40	CBAB	
COC(=O)c1ccc2c(=O)n(CCC(=O)O)c(=O)[nH]c2c1	71328601	WAPHJGQOPBGVJL-UHFFFAOYSA-N	292.247	-0.049	0	40	CBAB	
O=C1CN(C[C@H](O)COc2ccc3c(c2)OCO3)CCN1	71828112	KCNAKDTWBZMZMK-JTQLQIEISA-N	294.307	-0.413	0	40	CBAB	
O[C@]1(CN2CCN(CCc3ccncc3)CC2)CCNC1	72430993	WOOUUJFCRQJFQM-MRXNPFEDSA-N	290.411	-0.034	0	40	CBAB	
CNC(=O)C1(C(=O)N2CCN(CC(C)(C)O)CC2)CC1	75133742	HZAUDWLLTZMVBJ-UHFFFAOYSA-N	283.372	-0.572	0	40	CBAB	
NCc1cccc(C(=O)N[C@@H]2CCC(=O)NC2=O)c1	89751673	ZNQFIPFNFBKQKE-SNVBAGLBSA-N	261.281	-0.320	0	40	CBAB	
NC(=O)[C@H]1COCCN1C(=O)Cc1c[nH]c2ncccc12	91783574	OAEKKKUTFMKCPI-LLVKDONJSA-N	288.307	-0.182	0	40	CBAB	
CCn1c(N2CCNCC2)nc2c(C)nn(C)c2c1=O	96298949	QGIRBLGUMNIRJS-UHFFFAOYSA-N	276.344	-0.132	0	40	CBAB	
C[C@@H](CNC(=O)CC[C@@H]1NC(=O)NC1=O)Cn1cccn1	97915192	LHJBXCDFQFLKET-UWVGGRQHSA-N	293.327	-0.376	0	40	CBAB	
O=C(NN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1)c1ccncc1	104149034	NVCGMWMNCPYAHY-GWOFURMSSA-N	285.259	-0.335	0	40	CBAB	
COC(=O)[C@@H]1C[C@H](OC)CN1S(=O)(=O)N(C)C	225634630	KDQJKRJYEHSSGD-YUMQZZPRSA-N	266.319	-0.945	0	40	CBAB	
C[C@@]1(C(N)=O)CN(CC(=O)N2CCCC2)CCO1	257228305	FTIKVDOAPCGAIU-LBPRGKRZSA-N	255.318	-0.815	0	40	CBAB	
CNC(=O)C[C@@H]1CN(CC(=O)NC2CCCCC2)C[C@@H]1O	585278725	RIHHYFTUHJBFIE-YPMHNXCESA-N	297.399	-0.136	0	40	CBAB	
CN1[C@@H]2CN(C3CCOCC3)C[C@@H]2OCCS1(=O)=O	1534640224	VUIONLRHSAUROI-NEPJUHHUSA-N	290.385	-0.490	0	40	CBAB	
Cn1c(=O)c2[nH]c([C@@H]3COCCO3)nc2n(C)c1=O	5504320	GFJDYLNCEORVRR-LURJTMIESA-N	266.257	-0.952	0	40	CBAB	
NC(=O)CSc1nnc(-c2n[nH]c3c2CCC3)n1N	9013172	HXIBLJWLRRFUAJ-UHFFFAOYSA-N	279.329	-0.552	0	40	CBAB	
O=C(O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	13523496	XXJOOMMTHULGSD-LIJGXYGRSA-N	286.305	-0.329	0	40	CBAB	
Cc1nc2n(n1)[C@H](C(=O)NC[C@@H]1CCCO1)CC(=O)N2	17008086	GIOWTLYFWVQVRU-IUCAKERBSA-N	279.300	-0.235	0	40	CBAB	
O=C(O)[C@@H]1CCCN1C(=O)Cn1nc2ccccn2c1=O	36973977	JLVRIZCWZGXCAK-VIFPVBQESA-N	290.279	-0.428	0	40	CBAB	
CC(C)N1C[C@H](C(=O)N2CCO[C@H](C(=O)O)C2)CC1=O	43701862	LVTKLGDDIAWIMJ-ZJUUUORDSA-N	284.312	-0.445	0	40	CBAB	
CCC[C@@H]1NC(=O)N(CC(=O)N2CCO[C@H](C)C2)C1=O	54192913	DYIIFQGIJBVPQJ-ZJUUUORDSA-N	283.328	-0.046	0	40	CBAB	
CCNC(=O)NC(=O)Cn1c(-c2ccccn2)noc1=O	58280594	ZYEFOUGPTBQPEC-UHFFFAOYSA-N	291.267	-0.256	0	40	CBAB	
CN(CC(=O)NC1CCCC1)CC(=O)N1CCC(O)CC1	72272963	RHVNSDDBTAVOSF-UHFFFAOYSA-N	297.399	-0.040	0	40	CBAB	
CC[C@@H]1CN(C(=O)CN2CC(=O)NC2=O)C[C@@H]1N(C)C	89948413	QTYPTWWSGSQIFQ-ZJUUUORDSA-N	282.344	-0.663	0	40	CBAB	
CC(=O)N1CCN(CCNC(=O)Nc2cn[nH]c2)CC1	89954515	TWTNRNKENGZPGP-UHFFFAOYSA-N	280.332	-0.305	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)N2CCOCC2)[C@@H](C)CO1	107571965	UDNZYOZZKAVGEU-UWVGGRQHSA-N	264.347	-0.327	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(CN)CO	242648956	RMOFMFALAKCNGT-XQQFMLRXSA-N	299.348	-0.137	0	40	CBAB	
CC(=O)NCC(=O)N1CCC[C@@H](Oc2ncccn2)C1	575611197	CAIUEINCLOIQCX-LLVKDONJSA-N	278.312	-0.018	0	40	CBAB	
NC(=O)CSc1nnc(-c2ccccn2)n1N	527937	HSRYVEYULFKKLH-UHFFFAOYSA-N	250.287	-0.369	0	40	CBAB	
CCOC(=O)CNC(=O)[C@H](CO)NC(=O)c1ccccc1	3021051	LESWXOFAUJVWJR-NSHDSACASA-N	294.307	-0.543	0	40	CBAB	biogenic
CCN1CCC[C@H]1CNC(=O)C(=O)NCCOC	6953154	BFAHEWONQGGFFK-JTQLQIEISA-N	257.334	-0.651	0	40	CBAB	
C[C@H]1CCC[C@H]1OC[C@H](O)CN(CCO)CCO	10434855	LGOCJTZJSNPYME-YNEHKIRRSA-N	261.362	-0.161	0	40	CBAB	
CONC(=O)CCNC1=NS(=O)(=O)c2ccccc21	17821950	RKYRQAJMSFCSCS-UHFFFAOYSA-N	283.309	-0.207	0	40	CBAB	
CNC(=O)C(=O)NC[C@H](c1cccn1C)N1CCOCC1	21156376	GUBNINMHEGZOBT-GFCCVEGCSA-N	294.355	-0.739	0	40	CBAB	
NC(=O)NC(=O)CN1CCC[C@@H]1C(=O)NCC(F)(F)F	49332497	VMNMBPDPOOVYBR-ZCFIWIBFSA-N	296.249	-0.676	0	40	CBAB	
COC[C@@H](C)NC(=O)[C@@H]1CCCN1S(C)(=O)=O	65412862	SLIQOEXWWZFMKA-BDAKNGLRSA-N	264.347	-0.439	0	40	CBAB	
CC(=O)N1CCN(c2ncccn2)[C@@H](C(=O)O)C1	72343579	VWFPQCVLIOPCAC-SECBINFHSA-N	250.258	-0.402	0	40	CBAB	
CNC(=O)[C@H]1CN(c2nc(C)cc(C)n2)CCN1C(C)=O	72369203	CVIUIULAGAWZFZ-GFCCVEGCSA-N	291.355	-0.123	0	40	CBAB	
N[C@@H]1CCCN(S(=O)(=O)c2ccc[nH]c2=O)C1	96516504	GABBIRWWLTWLSF-MRVPVSSYSA-N	257.315	-0.513	0	40	CBAB	
O=C(CN1CCCC1)N1CCN(C(=O)c2cc[nH]n2)CC1	103122252	JADFOHJBODFJIE-UHFFFAOYSA-N	291.355	-0.210	0	40	CBAB	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	217364271	QYIJJSRUJPRAMP-UWVGGRQHSA-N	292.357	-0.770	0	40	CBAB	
CS(=O)(=O)N1C[C@H]2CCN(c3cncnc3)C(=O)[C@H]2C1	247532266	PBODAPAQXOBAKC-KOLCDFICSA-N	296.352	-0.279	0	40	CBAB	
CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)C(C)C)C2	514289160	IWCMZRKJPJADCP-CHWSQXEVSA-N	295.383	-0.479	0	40	CBAB	biogenic,in-vitro
O=C(O)[C@H](CO)NC(=O)C(Cl)(Cl)Cl	1691080	DXVLDRJNENBXDL-REOHCLBHSA-N	250.465	-0.082	0	40	CBAB	
CNS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)OC	2385318	VSIYRAOHEAIFBL-JTQLQIEISA-N	272.326	-0.176	0	40	CBAB	
Cn1c(=O)[nH]c(=O)c2[nH]c(SCC(=O)O)nc21	3197434	MOEUHAPOSKPUNB-UHFFFAOYSA-N	256.243	-0.873	0	40	CBAB	
CN(C)S(=O)(=O)c1cccc(C(=O)NCCO)c1	3251617	HNOXOUNOOVSCMC-UHFFFAOYSA-N	272.326	-0.341	0	40	CBAB	
C[C@H]1[C@@H]2[C@H](C)N(CO)C(=O)N(C)[C@@H]2N(CO)C(=O)N1C	4862896	YFGYRKNSBLEYRT-AXTSPUMRSA-N	286.332	-0.660	0	40	CBAB	
O[C@@H]1CO[C@@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O	4964109	BPIINOQXEGAJIX-KQYNXXCUSA-N	284.297	-0.900	0	40	CBAB	
C[C@@H](C(=O)NC(=O)NC(C)(C)C)N1CCNC(=O)C1	14118531	HERLLLUCSQFANU-QMMMGPOBSA-N	270.333	-0.569	0	40	CBAB	
CCc1nnc(NC(=O)[C@H]2CCS(=O)(=O)C2)[nH]1	19520893	PMDOAWCAQNMOAA-LURJTMIESA-N	258.303	-0.260	0	40	CBAB	
CSCC[C@H](NS(=O)(=O)N(C)C)C(=O)O	20257713	QZOZGGFAVIYNML-LURJTMIESA-N	256.349	-0.411	0	40	CBAB	
C[C@@H](CNC(=O)Cn1cnc2c(cnn2C)c1=O)N(C)C	25149185	KGVLXZACLFCOIU-VIFPVBQESA-N	292.343	-0.804	0	40	CBAB	
O=C(NCCN1CCCS1(=O)=O)c1ccc[nH]c1=O	58300075	UOAHLILEXQAYJD-UHFFFAOYSA-N	285.325	-0.860	0	40	CBAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)N1CCN(CCO)CC1	69947267	KZSMRSVDVUJWFT-QWHCGFSZSA-N	285.388	-0.720	0	40	CBAB	
COc1ccccc1OCC(=O)N[C@H]1CCC(=O)NC1=O	89755630	IKHFFAWOZQGOAX-VIFPVBQESA-N	292.291	-0.005	0	40	CBAB	
O=C(NCCN1CCOCC1)N1CCOC[C@@H]1CCO	95985678	KHPXZHKNFBBUPG-LBPRGKRZSA-N	287.360	-0.889	0	40	CBAB	
CC[C@H](C(N)=O)N1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	104185709	ZMWIVROQPYKYLC-QVWMKHDWSA-N	252.270	-0.587	0	40	CBAB	
CC1=C[C@@H]2[C@@H]3[C@H]([C@H]4C(=O)NC(=O)[C@H]34)[C@@H]1[C@H]1C(=O)NC(=O)[C@H]21	104264933	IEZVWHNIFVARLN-NQWGPCKQSA-N	286.287	-0.784	0	40	CBAB	
CC(=O)N1CCN(Cc2csc(C)n2)C[C@@H]1C(N)=O	257263206	LOXBDEPLERFTEY-LLVKDONJSA-N	282.369	-0.030	0	40	CBAB	
COCCCNC(=O)[C@]1(C)CN(C(C)=O)CCO1	257296798	RELOPTIQNWRGAT-LBPRGKRZSA-N	258.318	-0.224	0	40	CBAB	
CNC(=O)CC[C@]1(O)CCCN(C(=O)/C=C/CN(C)C)C1	585290124	SOGSUPWHHSDDDB-CSPWOOARSA-N	297.399	-0.016	0	40	CBAB	
NC(=O)c1c(NC(=O)C(=O)NCCO)sc2c1CCC2	6758847	MSIDVTZNYRPGGQ-UHFFFAOYSA-N	297.336	-0.617	0	40	CBAB	
CN1CCN(c2ccc(N3CCNCC3)nn2)CC1	26444418	SKGTXMATLZKJPG-UHFFFAOYSA-N	262.361	-0.362	0	40	CBAB	
COCCN(C)S(=O)(=O)c1[nH]ncc1C(=O)O	38100489	IMHPUWWUTAUQNY-UHFFFAOYSA-N	263.275	-0.625	0	40	CBAB	
C[C@H]1CN(C)C[C@@H]1NS(=O)(=O)N1CCO[C@H](C)C1	78899004	QDJRMAKKOVVYMV-AXFHLTTASA-N	277.390	-0.508	0	40	CBAB	
CCS(=O)(=O)N(C)CC(=O)NCCCOC	81571705	DBLYEJQDDYUIRM-UHFFFAOYSA-N	252.336	-0.579	0	40	CBAB	
C[C@@H]1CCCCN1C(=O)CN1CCn2c(nn(C)c2=O)C1	90680579	DJGIPDQWKSLZRX-LLVKDONJSA-N	293.371	-0.202	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2nc(C)c[nH]2)C[C@H](O)C1	91605051	LMYGBGPRQGCXJA-SNVBAGLBSA-N	266.301	-0.617	0	40	CBAB	
CNC(=O)[C@H]1Cn2ccnc2C2(CCNCC2)O1	96243564	JWHUMFLNZFSATP-SECBINFHSA-N	250.302	-0.393	0	40	CBAB	
CCN1CCN(CC(=O)N2CC[C@@](O)(CN(C)C)C2)CC1	257301846	SAFFZYGTNHGCCA-OAHLLOKOSA-N	298.431	-0.851	0	40	CBAB	
CCn1cc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)c(C)n1	257314571	UXNBILOTJMFIPQ-VXGBXAGGSA-N	266.345	-0.042	0	40	CBAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ncnc2[nH]cnc12	575425452	ZAXXAHLNNFOWMG-PHDIDXHHSA-N	294.296	-0.952	0	40	CBAB	
Nc1ncnc2c1cnn2[C@@H]1C[C@H](O)[C@H](CO)O1	4707752	GQDCTRKQKKYCHJ-FXQIFTODSA-N	251.246	-0.951	0	40	CBAB	
CCCC(=O)O[C@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H](O)CO	5781671	WFVFQUPBGWFLMB-RGHQJQCBSA-N	290.312	-0.072	0	40	CBAB	
CCOC(=O)C1CCN(c2cn[nH]c(=O)n2)CC1	7996477	PKUADNWOACSFMW-UHFFFAOYSA-N	252.274	-0.056	0	40	CBAB	
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)C[C@@H]1F	8655162	SLWSQPYUSBXANQ-KORWRZNCSA-N	254.221	-0.263	0	40	CBAB	
CCn1cc([C@H]2C[C@@H](C(=O)O)N(C)S(=O)(=O)N2)cn1	13997864	ZSCZTLVRDRBUDQ-BDAKNGLRSA-N	288.329	-0.433	0	40	CBAB	
CC(=O)NCCn1nc(-c2ccccn2)n(C)c1=O	38533226	KAHXAFUZCGDZDS-UHFFFAOYSA-N	261.285	-0.220	0	40	CBAB	
Cc1cnc(C(=O)NC[C@H]2CCS(=O)(=O)C2)cn1	44717651	NPGCSEGWBWKAIP-SECBINFHSA-N	269.326	-0.050	0	40	CBAB	
CN(C)C(=O)CN1CCC(NC(=O)c2cnns2)CC1	68599672	YXLINRMGOYCOMH-UHFFFAOYSA-N	297.384	-0.180	0	40	CBAB	
CCOC[C@@H](O)CN1CCN(C(=O)[C@H]2CCOC2)CC1	69817666	DQKQLIDEQLFHNM-STQMWFEESA-N	286.372	-0.436	0	40	CBAB	
CC[C@@H](CO)NC(=O)NC[C@H]1CCS(=O)(=O)C1	89943589	RWRFKYBENTUXTM-BDAKNGLRSA-N	264.347	-0.509	0	40	CBAB	
CS(=O)(=O)N1CCn2cc(Cn3cccn3)nc2C1	96059438	MMJXHYRHZOQMFG-UHFFFAOYSA-N	281.341	-0.097	0	40	CBAB	
CS(=O)(=O)N1CCc2c(C(=O)N3CCCC3)n[nH]c2C1	96066647	SNJDGZFLNLUOJQ-UHFFFAOYSA-N	298.368	-0.037	0	40	CBAB	
CCOC(=O)C1=NN(C(C)=O)[C@H]2C(=O)N(CC)C(=O)[C@H]12	101264653	DARRYBPJUZOVNI-VXNVDRBHSA-N	281.268	-0.859	0	40	CBAB	
Cc1cn([C@@H]2CC[C@H]3NC(=O)O[C@H]3[C@H]2O)c(O)nc1=O	257296317	RCEPZQFVHDAACB-LURQLKTLSA-N	281.268	-0.570	0	40	CBAB	
N[C@@H]1C[C@H](O)[C@@H](N2CCN(c3ccccc3)CC2)[C@@H]1O	257334859	YHQZZGZPYQTTOV-LXTVHRRPSA-N	277.368	-0.370	0	40	CBAB	
O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)C3CC(O)C3)C[C@H]12	1565544098	IYLKCOHONPUJNF-BHOWOBCZSA-N	293.323	-0.751	0	40	CBAB	
O[C@@H]1[C@H](O)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O	4534301	FOLRUCXBTYDAQK-OJEZURLMSA-N	268.265	-0.460	0	40	CBAB	in-vitro
NNS(=O)(=O)c1cccc(N2CCCC2=O)c1	4862936	CFTGNMPBKXPJNN-UHFFFAOYSA-N	255.299	-0.035	0	40	CBAB	
O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)N2CCCC2)N1	6760675	MXLZKZWRRUDTAH-UWVGGRQHSA-N	297.380	-0.211	0	40	CBAB	
C[C@H](OC(=O)CN1C(=O)CNC1=O)C(=O)NC1CCCC1	7779719	OLLCNHZWDYRASG-QMMMGPOBSA-N	297.311	-0.471	0	40	CBAB	
Cc1cc(NC(=O)C(=O)NCCCN(C)C)no1	9303941	DLLALUNFCJWWLH-UHFFFAOYSA-N	254.290	-0.011	0	40	CBAB	
COC(CNC(=O)c1c(O)nc2ccccn2c1=O)OC	10166626	UOAIWWUINHUQNI-UHFFFAOYSA-N	293.279	-0.251	0	40	CBAB	
C[C@@H]1CCC[C@@H]1OC[C@@H](O)CN(CCO)CCO	12414213	LGOCJTZJSNPYME-AGIUHOORSA-N	261.362	-0.161	0	40	CBAB	
COc1ccc(OC)c(S(=O)(=O)N(C)CC(N)=O)c1	16186728	QIJQHWNSDIGBDC-UHFFFAOYSA-N	288.325	-0.190	0	40	CBAB	
C[C@@H]1CN(C(=O)CN(C)S(C)(=O)=O)CCO1	46042500	NPCKTISHTRIPPN-MRVPVSSYSA-N	250.320	-0.875	0	40	CBAB	
Cn1ccc(CN2CCC[C@@H](NS(C)(=O)=O)C2)cc1=O	52671853	MWKUDSJKPIJKPF-GFCCVEGCSA-N	299.396	-0.101	0	40	CBAB	
CCN1C(=O)CO[C@H](C(=O)O)[C@H]1c1cnn(C)c1	70274694	QDAWNIJSBXAFAR-ZJUUUORDSA-N	253.258	-0.207	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)c2nccnc2N)CC1	71882229	OFZQFAJDKSRNLQ-SNVBAGLBSA-N	279.344	-0.413	0	40	CBAB	
COCCN1C[C@H](C(=O)N2C[C@H](C)[C@H](N(C)C)C2)CC1=O	78895476	RSVVPZMVKADPRZ-YNEHKIRRSA-N	297.399	-0.110	0	40	CBAB	
CNC(=O)c1ccc(N2CCC[C@H]2C(=O)O)nn1	95005938	AHSVNMSAGSRLRP-QMMMGPOBSA-N	250.258	-0.110	0	40	CBAB	
CN(C)C(=O)CN1C[C@H]2CN(c3ncccn3)C[C@H]2C1	96182432	IPHPTAGQJXSTAJ-TXEJJXNPSA-N	275.356	-0.067	0	40	CBAB	
O=c1[nH]c(O)ncc1S(=O)(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2	101076270	SUHHURMWVNVDQO-BWZBUEFSSA-N	285.325	-0.058	0	40	CBAB	
O=C(O)CN1C[C@H]2[C@H](NC(=O)c3ccno3)[C@H]2C1	107253880	UAZCCQFXDJWOJB-MTBHXBHISA-N	251.242	-0.581	0	40	CBAB	
CN(C)S(=O)(=O)N[C@H](CO)C[C@@H](O)C(C)(C)C	225453131	STVGQQPYPPOXNY-DTWKUNHWSA-N	268.379	-0.460	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)CCn2ccc(C)n2)CCN1C	257245610	IQHLQSQFJSZPGQ-LBPRGKRZSA-N	293.371	-0.530	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2cncs2)C[C@@H](C(N)=O)C1	257297211	RGIJIOBOXOVSTP-VIFPVBQESA-N	296.352	-0.451	0	40	CBAB	
Cc1nnsc1C(=O)NC[C@@]1(OCCO)CCOC1	1565520237	KQKXSJHLWHOPRR-NSHDSACASA-N	287.341	-0.256	0	40	CBAB	
Nc1no[n+]([O-])c1C(=O)NCc1nc2ccccc2[nH]1	1429995	PRYWWQOFEZRBCJ-UHFFFAOYSA-N	274.240	-0.304	0	40	CBAB	
CCNc1nc(NCC)nc(C(=O)OCCO)n1	2488989	CTPBVGSIQCWYMX-UHFFFAOYSA-N	255.278	-0.116	0	40	CBAB	
O=C(Cn1nnc2ccccc2c1=O)N1CCOCC1	3376670	WPZCSQVDZSJAHA-UHFFFAOYSA-N	274.280	-0.350	0	40	CBAB	
Cn1nnnc1SCC(=O)NC(=O)NCc1ccco1	3513139	AKLOCYJLPDHQNU-UHFFFAOYSA-N	296.312	-0.079	0	40	CBAB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC(N)=O	4499607	FTJNQPDFCOJVTN-QMMMGPOBSA-N	271.317	-0.013	0	40	CBAB	
O=C1NC(=O)C(Cc2ccc3c(c2)OCO3)C(=O)N1	4682978	SRCVEVIDGIOOKP-UHFFFAOYSA-N	262.221	-0.060	0	40	CBAB	
Cc1cc2nnn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C	4887646	WNWDJCXRQUOXOU-RNJOBUHISA-N	279.296	-0.340	0	40	CBAB	
C[C@]1(NC(=S)NCCCC(=O)O)CCS(=O)(=O)C1	5677086	XGVDIBXABURHJJ-JTQLQIEISA-N	294.398	-0.108	0	40	CBAB	
CC(C)CN1CCO[C@@H](CNC(=O)[C@@H]2CC(=O)N(C)C2)C1	46165416	RVOKCKBSZKTEPD-OLZOCXBDSA-N	297.399	-0.062	0	40	CBAB	
C[C@@H](C(=O)N(C)C)N1CCN(C(=O)CN2CCCC2)CC1	69594524	NLZKHUBMTZQBRZ-ZDUSSCGKSA-N	296.415	-0.297	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2cccnc2)C[C@@H]1C(N)=O	72368213	GAHLIFRYXBDYCR-LLVKDONJSA-N	276.296	-0.760	0	40	CBAB	
O[C@@]1(CNCc2nnc3ccccn23)CNCCOC1	77339457	NQCRVXJCGJAMEQ-CYBMUJFWSA-N	277.328	-0.830	0	40	CBAB	
CNC(=O)C1(N=c2ccn(C)[nH]2)CCN(C(C)=O)CC1	2055745457	BAHXGPSPFORECS-UHFFFAOYSA-N	279.344	-0.619	0	40	CBAB	
C[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N1CCCO[C@@H]13)[C@H]2C(=O)O	4045350	JYQCSJSOEZQAJI-HBBZHKHPSA-N	265.265	-0.011	0	40	CBAB	biogenic
Cn1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)n1	27971092	MKZFSZMBRCNJNV-UHFFFAOYSA-N	294.336	-0.003	0	40	CBAB	
C[C@@H](C(=O)NCCNc1cnccn1)n1cncn1	65593333	ACBZMRRAMWMYHM-VIFPVBQESA-N	261.289	-0.143	0	40	CBAB	
C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1CC=CCC1	95466154	JEECSYLNDOMWDC-QWRGUYRKSA-N	272.370	-0.060	0	40	CBAB	
O=CN[C@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1	217403389	NACKGVBCWGRRCO-NEPJUHHUSA-N	268.338	-0.312	0	40	CBAB	
O=C(O)CN(CC(=O)O)C(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	247451139	ZYAKWTNQXTXTBY-AGNRWKBWSA-N	297.263	-0.493	0	40	CBAB	
CN1C[C@H]2CN(C(=O)c3ccnn3C)CC[C@@H]2OCC1=O	2037984595	GPFLKCPMVIFWCF-JQWIXIFHSA-N	292.339	-0.261	0	40	CBAB	
OCCN(CCO)C[C@H](O)COc1ccccc1	1802655	KNKJIUZGNTUAJN-LBPRGKRZSA-N	255.314	-0.287	0	40	CBAB	
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CC(=O)O	4370644	HHFKWEQNRICJBF-UHFFFAOYSA-N	291.267	-0.921	0	40	CBAB	
O=c1[nH]c2ccc(S(=O)(=O)NCCCO)cc2[nH]1	4501862	WTLFESUMAPZKJC-UHFFFAOYSA-N	271.298	-0.483	0	40	CBAB	
NNc1nc(N2CCCC2)nc(N2CCOCC2)n1	5375248	VLXJOODJNPLDOJ-UHFFFAOYSA-N	265.321	-0.406	0	40	CBAB	
CNC(=O)COC(=O)c1ccccc1NCCO	13039680	GDOROXNGWCRCHE-UHFFFAOYSA-N	252.270	-0.006	0	40	CBAB	
CCOc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1	14963217	AQRYUWBBKDNOHV-RNJXMRFFSA-N	295.299	-0.552	0	40	CBAB	
CC(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	24907201	VVQHVQFDURUWDO-LURJTMIESA-N	250.258	-0.416	0	40	CBAB	
CC(C)N(C)S(=O)(=O)N(C)CC(=O)NC1CC1	32929472	NSFUKYAKYNJYIV-UHFFFAOYSA-N	263.363	-0.218	0	40	CBAB	
CS[C@@H](C)C(=O)N1CCC2(CC1)NC(=O)NC2=O	33229552	KZHZPJIMKIHFGE-ZETCQYMHSA-N	271.342	-0.062	0	40	CBAB	
Cc1nnc(CNC(=O)C(=O)Nc2ccon2)o1	38717121	AHPFQVOBUUKFJO-UHFFFAOYSA-N	251.202	-0.379	0	40	CBAB	
CNc1ncc(CNCCNC(=O)c2nonc2N)cn1	62717497	MGSLJHWMEDXEAM-UHFFFAOYSA-N	292.303	-0.997	0	40	CBAB	
CN(CC(=O)N1CCC1)CC1CCN(CCO)CC1	69967070	ATVFUOURNQAWAL-UHFFFAOYSA-N	269.389	-0.145	0	40	CBAB	
CCCN(CC(N)=O)S(=O)(=O)N1CCCCC1	72282602	INJOYSHXGZXVEO-UHFFFAOYSA-N	263.363	-0.086	0	40	CBAB	
OCCN1CCO[C@]2(COCCN(c3ncccn3)C2)C1	96229563	NDHHTLMSYOECMN-CQSZACIVSA-N	294.355	-0.624	0	40	CBAB	
CN1CCO[C@H]2CCN(C(=O)c3cc[nH]n3)C[C@@H]21	328873038	FCDYJVNDQOKAIX-QWRGUYRKSA-N	250.302	-0.045	0	40	CBAB	
CCOCC(=O)N(CC(C)C)C[C@@H]1COC[C@@H](O)[C@H]1O	585287841	FRRPZPAEDYWSGD-BZPMIXESSA-N	289.372	-0.124	0	40	CBAB	
CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3C2(O)O)O1	3627727	BGNGIHFLGJGMFF-RYPBNFRJSA-N	276.285	-0.305	0	40	CBAB	
CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)CC1	3882704	GTZSZTZSWUSZPY-RTWAVKEYSA-N	292.335	-0.053	0	40	CBAB	in-vitro
Nc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)O)CC(=O)N2	13637548	GXWGPOYNLHQJAU-LURJTMIESA-N	293.283	-0.594	0	40	CBAB	
CC(C)NC(=O)CNC(=O)C(=O)Nc1ccncc1	13686567	ADUZLQLYQXDYIR-UHFFFAOYSA-N	264.285	-0.339	0	40	CBAB	
CCOc1ccc(N2C(=O)C[C@@H](NCC(N)=O)C2=O)cc1	18190003	JOIBGWPFGNTBLA-LLVKDONJSA-N	291.307	-0.208	0	40	CBAB	
COCCCN1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21	40166577	IVQVMUUPTYURLW-HTQZYQBOSA-N	264.372	-0.621	0	40	CBAB	
CNC(=O)CN1CCC(NC(=O)c2cc[nH]c2)CC1	68265855	ZZPDPOVGFVHANI-UHFFFAOYSA-N	264.329	-0.045	0	40	CBAB	
O=C1CNC(=O)N1CCN1CCC[C@H]1Cn1cccn1	71875640	OAMXGDKPEPUQAB-NSHDSACASA-N	277.328	-0.101	0	40	CBAB	
O=C(CN1CCn2c(nnc2C2CC2)C1)N1CCOCC1	84136954	WQDKARCMCWUTAD-UHFFFAOYSA-N	291.355	-0.170	0	40	CBAB	
CS(=O)(=O)Nc1cnc(N2CCOCC2)nc1	85555709	YVAXBZFUMUQVPF-UHFFFAOYSA-N	258.303	-0.315	0	40	CBAB	
O=C1NC[C@H](C(=O)NCc2cccnc2-n2cccn2)N1	89774288	MELPACRVPTWXGA-SNVBAGLBSA-N	286.295	-0.435	0	40	CBAB	
CCOC(=O)[C@@H](C)n1c(S)nc2c1c(=O)[nH]c(=O)n2C	100685823	CHSMMORFBOXIDM-RXMQYKEDSA-N	298.324	-0.164	0	40	CBAB	
O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc2c(c1)OCCO2	585285063	LSOCBBFRNXMWGH-BREBYQMCSA-N	295.291	-0.692	0	40	CBAB	
Cc1cnc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)nc1	1888850361	VZSAKKFJYFQWCU-GFCCVEGCSA-N	292.339	-0.151	0	40	CBAB	
C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(N)=O	1678283	ZUUYPZVICLRSKZ-VIFPVBQESA-N	279.296	-0.097	0	40	CBAB	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1C(F)(F)F	4529568	VSQQQLOSPVPRAZ-ACZMJKKPSA-N	296.201	-0.804	0	40	CBAB	biogenic,in-vitro
CC(=O)Nc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	4707086	MHOOELFTBBLWLZ-LOWDOPEQSA-N	282.296	-0.504	0	40	CBAB	
OC[C@@H]1O[C@@H](n2nnc3ccccc32)[C@@H](O)[C@@H]1O	5049028	FVOKDLHCFYDWMQ-ZRUFSTJUSA-N	251.242	-0.957	0	40	CBAB	
CC(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO	5460954	FBFIVWSWYMZQAI-UHFFFAOYSA-N	295.343	-0.126	0	40	CBAB	
COC(=O)CNC(=O)CSc1nnnn1C1CC1	12983087	FRMKYUBHHPHPLK-UHFFFAOYSA-N	271.302	-0.611	0	40	CBAB	
Nc1ccc(C2=N[C@H]3C(=O)N[C@@H](N)N=C3N=C2)cc1	14982008	HPOXHTXTFXFVIS-SKDRFNHKSA-N	256.269	-0.719	0	40	CBAB	
N[C@@H]1NC(=O)C2(COC(c3cccnc3)OC2)S1	35183041	RKEONMOMBHMQCO-LDGBHUKOSA-N	267.310	-0.029	0	40	CBAB	
C[C@@]1(c2ccc(-n3cnnn3)cc2)NC(=O)NC1=O	47844149	YEJRCFFCGAVCLR-NSHDSACASA-N	258.241	-0.283	0	40	CBAB	in-vitro
O=C([C@@H]1CSCN1)N1CC[C@@H](N2CCOCC2)C1	62976767	YVGQVFCEXGPBCH-MNOVXSKESA-N	271.386	-0.418	0	40	CBAB	
CNC(=O)c1cccc([C@H]2CN(CC(N)=O)CCN2C)c1	72366606	PCJMFHHBTKYCPR-CYBMUJFWSA-N	290.367	-0.180	0	40	CBAB	
COC(=O)Cn1nnc(C(=O)OC)c1C(=O)OC	73168141	FHOYLGDTZSMDFA-UHFFFAOYSA-N	257.202	-0.976	0	40	CBAB	
CCS(=O)(=O)N1CCN(C(C)(C)CO)CC1	95461923	RPQMWOREIHNUMO-UHFFFAOYSA-N	250.364	-0.275	0	40	CBAB	
O=S(=O)(NCC(F)(F)F)N1CCCNCC1	160097386	PRTGZEREYMBWQT-UHFFFAOYSA-N	261.269	-0.322	0	40	CBAB	
C[C@H](O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	164163977	XBOGARDIMVJTKF-OIBJUYFYSA-N	253.254	-0.115	0	40	CBAB	
CC(=O)N1CCN(Cc2nccn2C)C[C@@H]1C(=O)N(C)C	257291776	QIOLCRIKVFLBCP-GFCCVEGCSA-N	293.371	-0.459	0	40	CBAB	
Cc1nnc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)s1	575423111	OELYPKRBZVBQHY-WDSKDSINSA-N	274.327	-0.458	0	40	CBAB	
CC(=O)O[C@H]1[C@@H]2CO[C@@H](O2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	2566590	BAKQMOSGYGQJOJ-HGCLJGPKSA-N	288.252	-0.463	0	40	CBAB	
C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCC(C(N)=O)CC1	12745216	FDIOADJMEUFHRW-QMMMGPOBSA-N	293.375	-0.222	0	40	CBAB	
OC[C@H]1O[C@@H](Sc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	13520858	OVLYAISOYPJBLU-GCHJQGSQSA-N	272.322	-0.421	0	40	CBAB	
Cc1cc(NC(=O)CN2CCN(CCO)CC2)no1	19848484	SQEFCZKOTAUSTN-UHFFFAOYSA-N	268.317	-0.469	0	40	CBAB	
Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1C(N)=O	26752439	MBULERIXLVIMJP-UHFFFAOYSA-N	297.336	-0.786	0	40	CBAB	
COCC(=O)NCC1CCN(S(=O)(=O)C2CC2)CC1	44003468	ZIVYSGJUHYWBCI-UHFFFAOYSA-N	290.385	-0.047	0	40	CBAB	
CNC(=O)CN1CCC(NC(=O)c2cnn(C)c2)CC1	46449186	HJBCVZFMNSJGLI-UHFFFAOYSA-N	279.344	-0.640	0	40	CBAB	
CCCNC(=O)CNC(=O)C1=NN(C)C(=O)CC1	48356429	AZNUGVMLHLVPHC-UHFFFAOYSA-N	254.290	-0.763	0	40	CBAB	
O=C(O)c1cn([C@@H]2CN3CCC2CC3)c(=O)[nH]c1=O	94343391	GKMOJXWFNYBRPF-SECBINFHSA-N	265.269	-0.499	0	40	CBAB	
C[C@H]1C(=O)NC[C@H]2CN(S(=O)(=O)N(C)C)C[C@H]21	96045710	BJACAQACNVABHG-VGMNWLOBSA-N	261.347	-0.893	0	40	CBAB	
CN(C(=O)c1cccn1C)[C@@H]1COC[C@@H](O)[C@H]1O	585286651	NVNCSKNZQFCUPD-MXWKQRLJSA-N	254.286	-0.782	0	40	CBAB	
COCCNC(=O)c1n(O)c2ccccc2[n+]1[O-]	2215477	UMVJQJFGWLNWBA-UHFFFAOYSA-N	251.242	-0.112	0	40	CBAB	
CCS(=O)(=O)c1nnc(-c2nonc2N)n1C	12412550	XRJODFCVIYRJFT-UHFFFAOYSA-N	258.263	-0.759	0	40	CBAB	
C[C@@H](NC(N)=O)C(=O)Nc1ccc(C(N)=O)cc1	25386115	MMCNWXAJJILWKP-ZCFIWIBFSA-N	250.258	-0.219	0	40	CBAB	
Cc1nc2cncnc2n(CCN2CCOCC2)c1=O	31772477	LFRDZQUVFKQTNF-UHFFFAOYSA-N	275.312	-0.173	0	40	CBAB	
COCCOC(=S)N[C@@H]1CCS(=O)(=O)C1	40168993	HLZKJGJUKQUFKE-SSDOTTSWSA-N	253.345	-0.289	0	40	CBAB	
CCc1nnc2n1CCN(C(=O)C1=NN(C)C(=O)CC1)C2	69461934	QZEURUNDGCIIIO-UHFFFAOYSA-N	290.327	-0.209	0	40	CBAB	
Cc1ccnc(NC(=O)CN(C)CCC(=O)NC(N)=O)c1	69811888	GGBQJYJIARQXGG-UHFFFAOYSA-N	293.327	-0.155	0	40	CBAB	
O=S(=O)(CCO)c1nc(Br)n[nH]1	72324053	CCBFHRPCFILNJZ-UHFFFAOYSA-N	256.081	-0.667	0	40	CBAB	
CN(C)CCCC(=O)N1CC[C@@](O)(CN(C)C)C1	257287480	PQEBEGZHHOWKEY-CYBMUJFWSA-N	257.378	-0.147	0	40	CBAB	
CC(C)(C)OC(=O)N1CC2(C1)CS(=O)(=O)C[C@H]2N	258830532	HJKXBWRMXXDERA-MRVPVSSYSA-N	276.358	-0.021	0	40	CBAB	
Cn1nnc2c(C(=O)N3C[C@@H](F)C[C@@H]3CO)ccnc21	328662945	AYUZDYSLSQSYKX-JGVFFNPUSA-N	279.275	-0.092	0	40	CBAB	
COC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C	180657	IWROMNVDLCVKJZ-UHFFFAOYSA-N	284.297	-0.775	0	40	CBAB	
CCc1ncc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)cn1	19791292	DOZRQIGSZMAMIV-KBPBESRZSA-N	292.383	-0.084	0	40	CBAB	
CNS(=O)(=O)c1cc(C(=O)N2CCOCC2)oc1C	38489298	UXTSPUPTJSFUTG-UHFFFAOYSA-N	288.325	-0.031	0	40	CBAB	
C[C@H]1CN(C(=O)CN(C)S(C)(=O)=O)C[C@@H](C)O1	40505121	TZUCICUPZAMNOJ-DTORHVGOSA-N	264.347	-0.486	0	40	CBAB	
CC1CCN(CCNC(=O)[C@H]2C[C@H](O)CN2)CC1	40772629	BRVNFWKFGGCHJQ-NWDGAFQWSA-N	255.362	-0.443	0	40	CBAB	
C[C@@H]1CN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CCO1	42868774	ZIPOQIFJUHKYHN-RKDXNWHRSA-N	262.331	-0.396	0	40	CBAB	
C[C@@H](NC(=O)CN(C)S(C)(=O)=O)[C@H]1CCCO1	46220155	SJFIRWAZUSOMAM-RKDXNWHRSA-N	264.347	-0.439	0	40	CBAB	
CN(C)[C@H](CNC(=O)Cn1cnnn1)c1ccco1	58848148	KEKZZXAIJYLDNT-SECBINFHSA-N	264.289	-0.315	0	40	CBAB	
NC(=O)[C@H]1CCCCN1C[C@@H](O)Cn1cccn1	69366858	FJQVBSPHMVWRBR-GHMZBOCLSA-N	252.318	-0.416	0	40	CBAB	
CC1(C)N=C(O)N(C[C@H](O)CN2CCC(O)CC2)C1=O	71282515	RTSKQVUCKLJKQS-SNVBAGLBSA-N	285.344	-0.661	0	40	CBAB	
CCOC(=O)CNC(=O)c1nnn(-c2ccccc2)n1	75163287	QROGZAKAVJEKEK-UHFFFAOYSA-N	275.268	-0.045	0	40	CBAB	
COCCN1CCC(CNC(=O)Cn2cnnn2)CC1	89414308	GJEVUTJPZSLHTA-UHFFFAOYSA-N	282.348	-0.852	0	40	CBAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N3CCCO[C@H]3[C@@]23C=C[C@H]1O3	100002461	IUOYQEHMOHDDDU-WDKKQUQUSA-N	251.238	-0.401	0	40	CBAB	
CCO[C@@H]1CN(S(=O)(=O)N(C)C)Cc2ccnn2C1	247988351	ZWMITFIDVWUSTD-LLVKDONJSA-N	288.373	-0.090	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(N)CN	252514505	CRJMXHAJWOXCEO-IJLUTSLNSA-N	284.337	-0.418	0	40	CBAB	
CNC(=O)[C@]1(C)CN(C(=O)C2CCOCC2)CCO1	257221620	DPWWSKHJQFFCRM-ZDUSSCGKSA-N	270.329	-0.224	0	40	CBAB	
Cc1cn([C@H]2CCN(C3COC3)CC[C@@H]2O)c(=O)nc1O	1615155115	JWXULIDZIMJNLJ-RYUDHWBXSA-N	295.339	-0.346	0	40	CBAB	
CC(C)NC(=N)Cn1cnc2c1c(=O)n(C)c(=O)n2C	91395	WLDPFUZPLLCMQJ-UHFFFAOYSA-N	278.316	-0.591	0	40	CBAB	
CCOC(=O)c1nn(C)c2nc(SC)nn2c1=O	1428781	MOROCKKLFZMXHB-UHFFFAOYSA-N	269.286	-0.278	0	40	CBAB	
CN(C)c1nc(N(C)C#N)nc(N2CCOCC2)n1	13566198	BAWPAMLUMPYINX-UHFFFAOYSA-N	263.305	-0.309	0	40	CBAB	
COC(=O)CN(C(=O)C1CC1)[C@@H]1CCS(=O)(=O)C1	32641257	FDDNWJKSDGPQLR-SECBINFHSA-N	275.326	-0.415	0	40	CBAB	
CN(CCCC(=O)O)S(=O)(=O)c1cnn(C)c1	37463506	JXXDZZNUYOVFHE-UHFFFAOYSA-N	261.303	-0.095	0	40	CBAB	
NCCCCCCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1	40166371	YHYPNDKEFDHSBN-JTQLQIEISA-N	298.430	-0.388	0	40	CBAB	
CN(C)C(=O)CCNC(=O)c1cnc2sccn2c1=O	49331097	VFVNIQDSIVWEIE-UHFFFAOYSA-N	294.336	-0.036	0	40	CBAB	
C[C@@H]1CN(C(=O)Cn2[nH]c(=O)ccc2=O)[C@H](C)CO1	69453636	AMDHEUMMTDVUMW-RKDXNWHRSA-N	267.285	-0.828	0	40	CBAB	
COCCCNC(=O)CN(C)CCN1CCOCC1	71124552	HPSQCLPGWDLDMQ-UHFFFAOYSA-N	273.377	-0.597	0	40	CBAB	
O=C(CNCCn1cccn1)N[C@@H]1CCCCNC1=O	72267782	MEIAPJFWGFXPQM-LLVKDONJSA-N	279.344	-0.742	0	40	CBAB	
CN(C[C@@H](O)COCc1ccccc1)S(N)(=O)=O	76106126	JOWLJVNZHVWIQU-LLVKDONJSA-N	274.342	-0.301	0	40	CBAB	
COCCN1CCC(CNC(=O)[C@H]2CCC(=O)NC2)CC1	89414218	PNECKMVEFPVLKV-ZDUSSCGKSA-N	297.399	-0.013	0	40	CBAB	
C[C@@H]1NCCC[C@H]1NS(=O)(=O)c1cnn(C)c1	91496829	VADUJWIKOHRIHC-WCBMZHEXSA-N	258.347	-0.161	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2ccno2)C1	257221840	DQTFSSWNMJNISI-SNVBAGLBSA-N	294.311	-0.659	0	40	CBAB	
NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)c1cncc(O)c1	257311362	UJBPOEWIKXRNGR-ZJUUUORDSA-N	278.312	-0.406	0	40	CBAB	
CCO[C@H]1C[C@H]1C(=O)N(C)CC(=O)N1CCOCC1	331948132	YNMIEPDPZJNYJO-MNOVXSKESA-N	270.329	-0.271	0	40	CBAB	
CN(C(=O)/C=C/c1cnn(C)c1)[C@@H]1COC[C@@H](O)[C@H]1O	585287257	WAZFFDPNRCDCCX-VOWZWXKWSA-N	281.312	-0.988	0	40	CBAB	
CO[C@H]1[C@H](CNC(=O)c2cn(C)cn2)COC[C@H]1OC	1615131546	XADZAKMRVCEKKP-JLLWLGSASA-N	283.328	-0.174	0	40	CBAB	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C(F)(F)F	2219	VSQQQLOSPVPRAZ-VQVTYTSYSA-N	296.201	-0.804	0	40	CBAB	biogenic,in-vitro
CC(=O)Nc1nonc1NC(=O)CSc1ncn[nH]1	4078627	KDNCBKGRHULJGQ-UHFFFAOYSA-N	283.273	-0.123	0	40	CBAB	
O=C(O)CN(CC(=O)O)C(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2	6691898	ZYAKWTNQXTXTBY-HJGGDWJDSA-N	297.263	-0.493	0	40	CBAB	
C[C@]1(O)CCOC[C@@H]1NCCN[C@@H]1COCC[C@@]1(C)O	22592131	HGGBXLHXQOKCHV-KPWCQOOUSA-N	288.388	-0.755	0	40	CBAB	
CC[C@H](NC(=O)[C@H]1CCCCN1S(C)(=O)=O)C(=O)O	35409465	VPDJIBPCBZIIRW-DTWKUNHWSA-N	292.357	-0.220	0	40	CBAB	
O=S(=O)(NC[C@H]1CCCO1)N1CCOCC1	40488175	PJWCAPVZFHTSFE-SECBINFHSA-N	250.320	-0.668	0	40	CBAB	
O=C(Cn1cnnn1)NCc1ccnc(N2CCCC2)c1	40493875	PQFWAWAPOYCLQH-UHFFFAOYSA-N	287.327	-0.015	0	40	CBAB	
CC(=O)N1CCC(NC(=O)CCn2cncn2)CC1	42761287	UUILTWKIXKDWJQ-UHFFFAOYSA-N	265.317	-0.205	0	40	CBAB	
CCN1C[C@@H](C(=O)NC(C)(C)C(=O)OC)CC1=O	46217842	AVFOFZNPOQTUMC-QMMMGPOBSA-N	256.302	-0.077	0	40	CBAB	
CN(Cc1cnn(C)c1)C(=O)[C@@H]1CCC(=O)NC1	47866977	IPMRCNACTAFKMI-SNVBAGLBSA-N	250.302	-0.095	0	40	CBAB	
CCn1cc(NC(=O)C[C@@H]2NC(=O)NC2=O)ccc1=O	49092826	RYQOVZIBNKHZAB-QMMMGPOBSA-N	278.268	-0.595	0	40	CBAB	
Cn1nc2c(c1NC(=O)C[C@H]1NC(=O)NC1=O)CCC2	49425642	JIHSMEOOXVGLAI-MRVPVSSYSA-N	277.284	-0.555	0	40	CBAB	
NC(=O)CCN1CCC(c2ccnn2CCO)CC1	58291731	QXAQPBSUYICSPQ-UHFFFAOYSA-N	266.345	-0.070	0	40	CBAB	
O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1)C1CC1	69442922	GODDFXRPHNELPC-MNOVXSKESA-N	272.370	-0.226	0	40	CBAB	
COCCCNC(=O)C1CN(S(=O)(=O)C2CC2)C1	70818210	ROIGGYRVNXUTGU-UHFFFAOYSA-N	276.358	-0.437	0	40	CBAB	
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)COC)C[C@H]2N1C(C)C	96054243	FOOMXPXMARIGRR-SDDRHHMPSA-N	283.372	-0.312	0	40	CBAB	
O=S1(=O)C[C@H](O)[C@@H](NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)C1	170612135	MGBZZIDDRIAMOE-GCHJQGSQSA-N	257.355	-0.054	0	40	CBAB	
COc1ccnc(N2C[C@H]3C(=O)N(C)C(=O)[C@H]3C2)n1	866164849	APIJBVIZRRDLAP-OCAPTIKFSA-N	262.269	-0.464	0	40	CBAB	
COC(=O)CCCCCNc1n[nH]c(=O)[nH]c1=O	2475921	IZFNHKBTFJLFLB-UHFFFAOYSA-N	256.262	-0.397	0	40	CBAB	
Sc1nnc2n1-c1nonc1-n1c(S)nnc1-2	16382900	QPLKRIZCFVHIFZ-UHFFFAOYSA-N	266.271	-0.211	0	40	CBAB	
O=C([C@H]1CCCN1)N1CCN(c2ncccn2)CC1	19409998	IQPIRXPYQVVTII-LLVKDONJSA-N	261.329	-0.123	0	40	CBAB	
O=C(O)[C@@H](CO)NS(=O)(=O)c1ccc2c(c1)CCC2	20304900	OUAICOUGVTUWTL-LLVKDONJSA-N	285.321	-0.101	0	40	CBAB	
C[C@@H](CNC(=O)CN1CSCC1=O)N1CCOCC1	48326036	XZARHKMFKBOKDQ-JTQLQIEISA-N	287.385	-0.644	0	40	CBAB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCCO)cc1	59434206	GNDGZVXBHNXKRR-UHFFFAOYSA-N	280.280	-0.090	0	40	CBAB	
O=C(CN1CCC[C@H](Cn2cncn2)C1)N1CCOCC1	69662772	GROITLAKVKTSGJ-ZDUSSCGKSA-N	293.371	-0.151	0	40	CBAB	
CC[C@H]1CN(C(=O)CCNC(N)=O)C[C@H]1N1CCOCC1	84735814	OSXZRYWVHABMHG-NWDGAFQWSA-N	298.387	-0.386	0	40	CBAB	
O=C(O)[C@@H]1COCCN1S(=O)(=O)c1cncc(F)c1	88377005	RISUQVHTCARGRD-VIFPVBQESA-N	290.272	-0.305	0	40	CBAB	
CCCCNC(=O)N1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1	89954751	ONTIIOOPLXCEII-UHFFFAOYSA-N	295.343	-0.030	0	40	CBAB	
CCS(=O)(=O)CCNC(=O)c1cnn2c1OCCC2	90583970	ZJUNSWFEEFUKNM-UHFFFAOYSA-N	287.341	-0.170	0	40	CBAB	
CCOC(=O)C(=CNCC(=O)OC)C(=O)OCC	100915950	DKRSTPHAXRDTDH-UHFFFAOYSA-N	259.258	-0.241	0	40	CBAB	
CCc1noc(CCC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)n1	257201265	AGYRWDSHHKJNED-NXEZZACHSA-N	282.344	-0.302	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2ccncc2)C[C@@H]1C(N)=O	257215589	CQUIDTYOXWADAK-LLVKDONJSA-N	276.296	-0.760	0	40	CBAB	
CN1CCC(N2CCN(C)C[C@H](C(N)=O)C2)CC1	257285944	PJMULDQADYHUBR-NSHDSACASA-N	254.378	-0.571	0	40	CBAB	
CN(C)C(=O)COC[C@H]1CNCc2ccnn2C1	306125111	CHPVIDYRKIUUIT-JTQLQIEISA-N	252.318	-0.293	0	40	CBAB	
CN(C)C(=O)CN1CCOCC2(CCNCC2)C1	306138106	RPIFWLPBWQILDY-UHFFFAOYSA-N	255.362	-0.223	0	40	CBAB	
CN1C(=O)CO[C@H]2CN(CC3(O)CCCC3)C[C@@H]21	585283942	PSUDCNQMKMZSAK-QWRGUYRKSA-N	254.330	-0.167	0	40	CBAB	
O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1cccc2c1OCCO2	585286456	YJEHTNPPPCLNDD-FOGDFJRCSA-N	295.291	-0.692	0	40	CBAB	
Cc1ccc(NC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1C	3897449	QNRFMBRRBOYLJH-UTUOFQBUSA-N	269.297	-0.683	0	40	CBAB	
CCn1nnnc1SCC(=O)N1CCN(C(C)=O)CC1	9256722	QGZIOBIGDYOXMJ-UHFFFAOYSA-N	298.372	-0.524	0	40	CBAB	
O=C(Cc1nnc(O)c2ccccc12)N[C@H](CO)C(=O)O	13549071	KLGOYNFYMGQGOG-SNVBAGLBSA-N	291.263	-0.560	0	40	CBAB	
N[C@@H](CCC(=O)N[C@H](Cc1ccccc1)C(=O)O)C(=O)O	15261555	XHHOHZPNYFQJKL-WDEREUQCSA-N	294.307	-0.009	0	40	CBAB	endogenous,in-man
COC(=O)CNC(=O)CNC(=O)c1ccc(F)cc1	17440925	GRSONCSQQOFKRH-UHFFFAOYSA-N	268.244	-0.155	0	40	CBAB	
CC(=O)N1CCC(Nc2ccc3nnnn3n2)CC1	40025163	AUUORSYCYPCRKH-UHFFFAOYSA-N	261.289	-0.058	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)NCc2ccccc2)c1=O	40513841	HOJADQWKJHWRID-UHFFFAOYSA-N	273.292	-0.137	0	40	CBAB	
CNC(=O)C1(C(=O)N2CCN(C[C@H](C)O)CC2)CCC1	69876635	TZNJAQYNCNLYNR-NSHDSACASA-N	283.372	-0.572	0	40	CBAB	
Cc1cnn(C[C@H](C)NC[C@H](O)CN2CCOCC2)c1	71876970	RPERJPUQFQWPNT-KBPBESRZSA-N	282.388	-0.137	0	40	CBAB	
O[C@]1(CNCc2cn3c(n2)SCC3)CNCCOC1	77535421	QHOYMNHYYIFIQM-LBPRGKRZSA-N	284.385	-0.571	0	40	CBAB	
CC(C)N1C(=O)N[C@](C)([C@H]2CCCN(CC(N)=O)C2)C1=O	89869723	MTAMKZFUQLENJX-IINYFYTJSA-N	296.371	-0.097	0	40	CBAB	
CCOC(=O)c1nnc2c(C(=O)OCC)c[nH]n2c1=N	101880112	YQGBMLVQXOJKDD-UHFFFAOYSA-N	279.256	-0.110	0	40	CBAB	
C[C@@]1(C(N)=O)CN(C(=O)C2CCNCC2)CCO1	205680543	MFWOLQROWTYCRS-LBPRGKRZSA-N	255.318	-0.911	0	40	CBAB	
Cc1cc(C(=O)N2CC(N3C(=O)CCC3=O)C2)n(C)n1	238850390	JGGPVLWUUNJUNR-UHFFFAOYSA-N	276.296	-0.298	0	40	CBAB	
CO[C@@H]1CC[C@@H](NC(=O)CCN2CCCC2=O)[C@H]1O	257231030	GEXRKMBUBGGWPH-GIPNMCIBSA-N	270.329	-0.347	0	40	CBAB	
Nc1nonc1C(=O)N1C[C@@H]2CCCCN[C@@H]2C1	257320547	VXHZZBWRMXUCCJ-JGVFFNPUSA-N	251.290	-0.134	0	40	CBAB	
Cc1cc(C)nc(N2CC(N3CCNC(=O)C3)C2)n1	1165114663	NQIQYGQAUGQHFG-UHFFFAOYSA-N	261.329	-0.286	0	40	CBAB	
Cn1c(=O)c2c(nnc(-c3ccccc3)[n+]2[O-])n(C)c1=O	1563358	WWPIWUYDGLRTEG-UHFFFAOYSA-N	285.263	-0.672	0	40	CBAB	
CCOC(=O)[C@H](C(=O)OC)[C@H]1CCS(=O)(=O)C1	5315684	URXAXCGKSSTNHR-YUMQZZPRSA-N	264.299	-0.227	0	40	CBAB	
CCc1cccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	6648816	ORTPIKXHHPMDKT-RYMFRWLXSA-N	284.308	-0.572	0	40	CBAB	
O=C(Cn1nnc2ccccc2c1=O)N1CCNC1=O	6671855	XIGSFURYEDWHJA-UHFFFAOYSA-N	273.252	-0.657	0	40	CBAB	
CN1CCN(S(C)(=O)=O)C[C@@H](Cc2ccccn2)C1=O	19700825	DKIKELRFBIJPDM-LLVKDONJSA-N	297.380	-0.026	0	40	CBAB	
COc1ccc(OC[C@H](O)CN2CCNC(=O)C2)cc1	33015115	NWZMAVRRMYEBPU-LLVKDONJSA-N	280.324	-0.133	0	40	CBAB	
Nc1nnc(S(=O)(=O)N2CCOCC2)s1	41305801	ZPYNEYWWEQYDAV-UHFFFAOYSA-N	250.305	-0.859	0	40	CBAB	
CN(C[C@H]1COc2ccccc2O1)S(N)(=O)=O	44907565	FEUJTRVAHXWCMM-QMMMGPOBSA-N	258.299	-0.038	0	40	CBAB	
COCCc1noc(CN2CCN(C[C@@H](C)O)CC2)n1	71877374	JPVFDYHBFHLNJY-LLVKDONJSA-N	284.360	-0.243	0	40	CBAB	
O=C(Cn1cnnn1)N1CCCC[C@H]1Cn1cccn1	72279913	YGBCKZFIYQEMCX-NSHDSACASA-N	275.316	-0.049	0	40	CBAB	
OCCN(CCN1CCOCC1)C[C@H]1CCOC1	86168341	PYAFKJSCGJXHFA-CYBMUJFWSA-N	258.362	-0.351	0	40	CBAB	
O=C(c1cc2n(n1)CCCO2)N1CCN(CCO)CC1	90583574	KJKYKAXFLLBWPW-UHFFFAOYSA-N	280.328	-0.584	0	40	CBAB	
Cc1noc(C[C@H]2CO[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)n1	96218978	IALAWSHBULCYPM-IVZWLZJFSA-N	287.341	-0.173	0	40	CBAB	
CC[C@H](C(N)=O)N1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	104185703	ZMWIVROQPYKYLC-NXRLNHOXSA-N	252.270	-0.587	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@H](Oc2cnccn2)C1	225795038	WOJGEWLNUJCYEZ-JTQLQIEISA-N	264.285	-0.408	0	40	CBAB	
O=C(c1ccc(=O)[nH]n1)N1CCO[C@@H](c2cnccn2)C1	257246849	IWCGVSJAJGMXSI-LLVKDONJSA-N	287.279	-0.226	0	40	CBAB	
CN(C(=O)/C=C/c1cnc[nH]1)[C@@H]1CC[C@@H](O)[C@@H]1O	585290548	FJFIJVOFEZASNP-LBLPNFBJSA-N	251.286	-0.235	0	40	CBAB	
CC(C)[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1ccnn1C	643551871	NBETUXSWOLKDLR-XQHKEYJVSA-N	269.345	-0.657	0	40	CBAB	
Cc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	3999104	SCLFETMCMRCGEO-CKIKVBCHSA-N	269.297	-0.793	0	40	CBAB	
CCNC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1	5353413	IQRHHHDIJXNULS-VIFPVBQESA-N	256.302	-0.076	0	40	CBAB	
C[C@H](O)[C@@H](NC[C@@H](O)COc1ccccc1)C(=O)O	16322543	XGUKFKZPOIUQMI-HOSYDEDBSA-N	269.297	-0.150	0	40	CBAB	
C[C@H](Cc1ccco1)NC(=O)Cn1ccc(=O)[nH]c1=O	33208466	YLDAGLDESSMFGK-SECBINFHSA-N	277.280	-0.123	0	40	CBAB	
COc1ccc(CNC(=O)[C@H](N)CC(N)=O)cc1	37622934	SOWKOHADYWQWCB-SNVBAGLBSA-N	251.286	-0.486	0	40	CBAB	
C[C@H](Cn1cccn1)NC(=O)CN(C)S(C)(=O)=O	42502680	HQSZDGRGYAEMIK-SECBINFHSA-N	274.346	-0.721	0	40	CBAB	
C[C@@H]1CCCN(CCNC(=O)CN(C)S(C)(=O)=O)C1	46879736	FEGHWRHVYHCVKA-LLVKDONJSA-N	291.417	-0.274	0	40	CBAB	
COC(=O)c1cnn(-c2ccc3nnc(C)n3n2)c1N	72206508	WSVNLBSPJZPTIC-UHFFFAOYSA-N	273.256	-0.013	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CCC23CCC3)c(=O)n(C)c1=O	72307417	CDBIUGFCOZMZHH-UHFFFAOYSA-N	299.352	-0.599	0	40	CBAB	
O=C(N[C@@H]1CCc2nccn2C1)[C@H]1CCS(=O)(=O)C1	97197493	RAOAYTUNMHNJFH-VHSXEESVSA-N	283.353	-0.251	0	40	CBAB	
NCC(=O)N1CCC[C@](O)(CN2CCOCC2)CC1	257271118	MWYBNNRZURZQGF-CYBMUJFWSA-N	271.361	-0.979	0	40	CBAB	
CCn1c(NCCCO)nc2c1c(=O)n(C)c(=O)n2C	2421566	WNNPJMXYNOOUTF-UHFFFAOYSA-N	281.316	-0.752	0	40	CBAB	
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O	2522565	KPAUJSXYKQJSSO-UWVGGRQHSA-N	279.296	-0.999	0	40	CBAB	
NS(=O)(=O)c1cccc(N2C(=O)C=CC2=O)c1	19972201	ZDEQXGLLVUZJIZ-UHFFFAOYSA-N	252.251	-0.237	0	40	CBAB	in-vitro
O=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1	21962946	WHJVNTOKMOUOMI-PSASIEDQSA-N	271.294	-0.105	0	40	CBAB	
NC(=O)NC(=O)CCN1CCN(C(=O)C2CCCC2)CC1	29662522	UBBIBMNBTZJWLQ-UHFFFAOYSA-N	296.371	-0.094	0	40	CBAB	
O=C(NCC(=O)N1CCCC1)[C@H]1CC(=O)N(CC2CC2)C1	46187933	CHVAHAUTXQXXFP-LBPRGKRZSA-N	293.367	-0.017	0	40	CBAB	
Cn1c(=O)[nH]cc(C(=O)Nc2ccccc2C(N)=O)c1=O	70631622	JTTPEEGDKHEQGE-UHFFFAOYSA-N	288.263	-0.575	0	40	CBAB	
CC[C@@H](CO)NC(=O)NC[C@@H]1CCS(=O)(=O)C1	89943586	RWRFKYBENTUXTM-IUCAKERBSA-N	264.347	-0.509	0	40	CBAB	
CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2S(=O)(=O)C2CC2)O1	96065519	SAWBXJBCSPUCCB-GMTAPVOTSA-N	288.369	-0.154	0	40	CBAB	
CCS(=O)(=O)N1CC[C@](O)(CN2CCOCC2)C1	205686069	NRDGEKKWSIPLAP-NSHDSACASA-N	278.374	-0.895	0	40	CBAB	
O=C(N[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O)C1CC1	514288832	FZBRLIUWQRSWCK-GARJFASQSA-N	290.310	-0.018	0	40	CBAB	biogenic,in-vitro
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)O	2390900	WMGHDYWNHNLGBV-ONGXEEELSA-N	293.323	-0.738	0	40	CBAB	
Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)O	36967644	AIWDQGVOTGOVPK-LURJTMIESA-N	261.303	-0.212	0	40	CBAB	
CC(C)S(=O)(=O)N1CCN(CCC(=O)O)CC1	37657445	KGOIINLXSQWVIJ-UHFFFAOYSA-N	264.347	-0.183	0	40	CBAB	
C[C@@H](CNS(=O)(=O)c1cnn(C)c1)N1CCOCC1	44937386	UJYYAPOYASCCJE-JTQLQIEISA-N	288.373	-0.581	0	40	CBAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CO)n2C	58312267	ZUBBUFGEOBBCSF-UHFFFAOYSA-N	252.274	-0.284	0	40	CBAB	
COC(=O)CCNC(=O)Cc1ccc(-n2cnnn2)cc1	73721445	WGNDACHDFHEWEI-UHFFFAOYSA-N	289.295	-0.116	0	40	CBAB	
CC[C@@H]1CN(C(=O)[C@@H]2COCCO2)C[C@H]1N1CCOCC1	84735749	CWCKHTFWTZLYPT-MCIONIFRSA-N	298.383	-0.029	0	40	CBAB	
COC(=O)[C@@H]1[C@@H](O)[C@H](O)CN1C(=O)OC(C)(C)C	139624273	CJRMRCKYHVRIFE-CSMHCCOUSA-N	261.274	-0.500	0	40	CBAB	
CN1CC[C@]2(CCCN(C(=O)c3ncn(C)n3)C2)C1=O	1614930206	MACOWDDSYKUVNN-ZDUSSCGKSA-N	277.328	-0.100	0	40	CBAB	
Cn1nc(C(=O)NC2CN(c3cnccn3)C2)ccc1=O	1888843751	CIJYZTXCMYMXHY-UHFFFAOYSA-N	286.295	-0.811	0	40	CBAB	
COc1nc(N(C#N)CC(N)=O)nc(N2CCCC2)n1	110897	ANLOZBZMUAVDFX-UHFFFAOYSA-N	277.288	-0.747	0	40	CBAB	aggregator
CCn1nc(-c2nonc2N)nc1-c1nonc1N	2303827	CIPYSZAWLSHDNR-UHFFFAOYSA-N	263.221	-0.438	0	40	CBAB	
CC(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4037550	PUVMKNXMLUAURC-FVCCEPFGSA-N	267.281	-0.260	0	40	CBAB	
CC(=O)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO	4513909	ORNWXPWLGGXUNT-DJLDLDEBSA-N	293.283	-0.380	0	40	CBAB	
O=C(O)CCc1nnc2ccc(N3CCOCC3)nn12	6769701	WRQIXLWGHPJKRT-UHFFFAOYSA-N	277.284	-0.022	0	40	CBAB	
Cn1c(COc2ccccc2C(N)=O)cc(=O)n(C)c1=O	10611229	NVVVWUPFDZLMBH-UHFFFAOYSA-N	289.291	-0.238	0	40	CBAB	
COC(=O)Cn1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12	36369915	CGQFYCSMPYEBKG-UHFFFAOYSA-N	291.267	-0.843	0	40	CBAB	biogenic
C[C@H]1COCCN1C(=O)CCNS(C)(=O)=O	44916772	OZZYSZIVKPQGSB-QMMMGPOBSA-N	250.320	-0.827	0	40	CBAB	
Cn1ccc(C(=O)NC2CCN(CC(N)=O)CC2)cc1=O	45065370	DRZPSOZBLBRSBH-UHFFFAOYSA-N	292.339	-0.935	0	40	CBAB	
C[C@@]1(C(=O)O)CCN(C(=O)CN2CSCC2=O)C1	62913358	UDOSDNFXAVDWDS-LLVKDONJSA-N	272.326	-0.158	0	40	CBAB	
NC(=O)Cn1cc(NC(=O)N2CCC[C@H](O)C2)cn1	65578064	VSPTZNZJVXHXKH-VIFPVBQESA-N	267.289	-0.643	0	40	CBAB	
CC(=O)OC[C@H]1OC(=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	91362202	JIILXWRHIYAEQM-BBBLOLIVSA-N	274.225	-0.662	0	40	CBAB	
COCC(=O)NCc1nccc(N2CCOCC2)n1	206721973	XFEIRXXXDSRHEJ-UHFFFAOYSA-N	266.301	-0.424	0	40	CBAB	
CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)NC(=O)[C@H]12	229802076	WVLMWQONYHDZJY-MRCNFZFLSA-N	295.247	-0.965	0	40	CBAB	
Cc1ncsc1CN1C[C@@H](O)[C@H](NS(C)(=O)=O)C1	257243761	IILLVCKHRLOOTN-RKDXNWHRSA-N	291.398	-0.454	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2ccnc(C)n2)[C@@H]1O	585286991	QFZHIYWCEPYTDC-JLLWLGSASA-N	281.312	-0.463	0	40	CBAB	
CCOC(=O)c1cc(CNC(N)=O)oc1CNC(N)=O	4727815	BQCNGBPTBZSIQF-UHFFFAOYSA-N	284.272	-0.207	0	40	CBAB	
CC(=O)[C@@H]1Sc2nnc(CCC(=O)O)c(=O)n2N=C1C	19689550	QTAOPGAPIVEWSU-SECBINFHSA-N	296.308	-0.057	0	40	CBAB	
CCC[C@H]1NC(=O)N(CN2CCC(C(N)=O)CC2)C1=O	24600970	YVOGMSQSUHAVTH-SNVBAGLBSA-N	282.344	-0.138	0	40	CBAB	
O=C1CN(C(=O)[C@@H]2CCCN(c3ncccn3)C2)CCN1	32795743	SDHBKACFNSQPLX-LLVKDONJSA-N	289.339	-0.349	0	40	CBAB	
CN(C(=O)CCn1cccn1)[C@@H]1CCS(=O)(=O)C1	44916810	PQKJHIYLFGZAMG-SNVBAGLBSA-N	271.342	-0.081	0	40	CBAB	
C[C@@H](C(=O)N[C@H]1CCN(C2CC2)C1)S(C)(=O)=O	58160356	LGHNLEFQWUOMDL-IUCAKERBSA-N	260.359	-0.228	0	40	CBAB	
O=C(O)COc1nn(CC(=O)O)c(=O)c2ccccc12	95470847	HGZNBABOHXYKHC-UHFFFAOYSA-N	278.220	-0.056	0	40	CBAB	
O=C(NCc1ccco1)[C@H]1C[C@H]2CN(CCO)C[C@H]1O2	247800465	VFZNECMHFATPMG-RWMBFGLXSA-N	280.324	-0.023	0	40	CBAB	
CC(=O)N1CCO[C@](C)(C(=O)NC2CCOCC2)C1	257267439	MHHWWCDEAKRPRX-ZDUSSCGKSA-N	270.329	-0.081	0	40	CBAB	
Cc1cc(C(=O)N2CCNC(=O)C2)n2nccc2n1	257327276	XATSEMNRTMZOLI-UHFFFAOYSA-N	259.269	-0.390	0	40	CBAB	
CCCS(=O)(=O)N[C@H]1CO[C@@H](CN(CC)CC)[C@@H]1O	514288934	LLXQOSKXNCKPPE-SDDRHHMPSA-N	294.417	-0.214	0	40	CBAB	biogenic,in-vitro
CNC(=O)[C@@H]1COC2(CN(C(=O)[C@@H]3C[C@@H]3C)C2)CN1C	585094419	MNNKSXRAXCMOSD-AXFHLTTASA-N	281.356	-0.700	0	40	CBAB	
O=C(O)CNC(=O)CCn1nnc2ccccc2c1=O	2208107	AIIZXACQGJADRO-UHFFFAOYSA-N	276.252	-0.618	0	40	CBAB	
CSc1ncnc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12	4879879	OKCGTNXJGWZAIJ-YRCUVVFSSA-N	298.324	-0.840	0	40	CBAB	
CNc1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4946442	VEMBQZKPZAZEFQ-NHRVJRKFSA-N	280.284	-0.916	0	40	CBAB	
COC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H]2OC(=O)O[C@H]12	4990814	PXCSPORSOOFMOA-OSMVPFSASA-N	276.197	-0.039	0	40	CBAB	
COCCNC(=O)CSc1nnnn1C1CC1	12779809	QORYHZNRHOPVCF-UHFFFAOYSA-N	257.319	-0.137	0	40	CBAB	
CCSC(SCC)[C@@H](O)[C@@H](O)[C@@H](O)CO	14944595	IZQLWYVNJTUXNP-FXQIFTODSA-N	256.389	-0.106	0	40	CBAB	
CCOC(=O)N1CCN(CC(=O)N2CCNC2=O)CC1	36386033	ZUSGRRCVECRDNZ-UHFFFAOYSA-N	284.316	-0.688	0	40	CBAB	
CCNC(=O)CNC(=O)CCNC(=O)[C@@H]1C[C@H]1C	40088826	GDBBSULYCDRRFE-RKDXNWHRSA-N	255.318	-0.599	0	40	CBAB	
CN(CCO)CCOC(=O)NC[C@H]1CCS(=O)(=O)C1	40168436	BKGLNLYQJQZMPL-SNVBAGLBSA-N	294.373	-0.929	0	40	CBAB	
O=C(Cn1cnnn1)N[C@@H]1CCN2CCCC[C@H]12	44941968	XPNIINNLJBOOJJ-NXEZZACHSA-N	250.306	-0.584	0	40	CBAB	
COCCCNC(=O)CN(C)c1nccn2cnnc12	72289796	DLCOUXFJAHQWNO-UHFFFAOYSA-N	278.316	-0.287	0	40	CBAB	
C[C@@H]1O[C@H](NCCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O	245238610	WEASWRDFMRNHED-RORMEEMCSA-N	267.325	-0.354	0	40	CBAB	
O=C(Cn1ncccc1=O)N1CCC(n2ccnn2)CC1	585321700	ITGKFDYKYFNVOT-UHFFFAOYSA-N	288.311	-0.302	0	40	CBAB	
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nn1cnnc1	9134030	NALOPGJBGYCJIM-UHFFFAOYSA-N	286.251	-0.948	0	40	CBAB	
CC(=O)c1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	37245977	DEVVKVWCFXPLGG-NDKCEZKHSA-N	298.291	-0.932	0	40	CBAB	
CC(=O)NCC(=O)N1CCC[C@H](c2nncn2C)C1	48326201	RRGUCGPIGJNBAD-JTQLQIEISA-N	265.317	-0.343	0	40	CBAB	
COCCCNC(=O)CN1CCO[C@@H](CN(C)C)C1	69814350	IONTUEAPXLMCNU-LBPRGKRZSA-N	273.377	-0.599	0	40	CBAB	
CNC(=O)NC(=O)[C@@H](C)N1CCC([C@H](C)O)CC1	71897310	RXZBIKQADAFEBO-BDAKNGLRSA-N	257.334	-0.077	0	40	CBAB	
Cc1nnsc1C(=O)N1CCn2c(CO)nnc2C1	72347146	MDEBIWFYIQEETK-UHFFFAOYSA-N	280.313	-0.414	0	40	CBAB	
CCN1C(=O)[C@H](NC(=O)C(=O)NCCO)c2ccccc21	95346306	QPQADMNQBVHKCV-LLVKDONJSA-N	291.307	-0.681	0	40	CBAB	
CCCS(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N(C)C)C1	96252843	UBETWCRVZXKNLH-OUAUKWLOSA-N	290.385	-0.096	0	40	CBAB	
O=S1(=O)C[C@@H](O)[C@@H](NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)C1	170612133	MGBZZIDDRIAMOE-LDMBFOFVSA-N	257.355	-0.054	0	40	CBAB	
CC(=O)NC[C@]1(O)CCN(C(=O)c2cccnc2)C[C@H]1O	257314475	UXDVXRXFJOZKSX-TZMCWYRMSA-N	293.323	-0.844	0	40	CBAB	
CN(C)C(=O)C[C@H]1C[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]2O1	585108996	LTIRMGMRTLVPIX-BEZKJRAVSA-N	296.367	-0.149	0	40	CBAB	
CNC(=O)C[C@@]1(O)COCCN(C(=O)CC2CCC2)C1	585278443	DWEWQBHJISZUOK-AWEZNQCLSA-N	284.356	-0.097	0	40	CBAB	
NCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2391098	WGWJYTHWZADNIG-JTQLQIEISA-N	252.270	-0.147	0	40	CBAB	
COCCNc1nc(NCCO)c2cnn(C)c2n1	4374977	RSEKXLRZBUIQBR-UHFFFAOYSA-N	266.305	-0.174	0	40	CBAB	
Cn1cccc1C(=O)OCC(=O)N1CCNC1=O	4564255	YSAZWRHZSVYJGS-UHFFFAOYSA-N	251.242	-0.266	0	40	CBAB	
CCCN(C)S(=O)(=O)[C@H]1CCS(=O)(=O)C1	8844134	ODLXFYSVFFUZMJ-QMMMGPOBSA-N	255.361	-0.155	0	40	CBAB	
C[C@@H]1CC(=O)N=C(SCC(=O)N2CCN(C)CC2)N1	19141973	WLFUTHRONLBOQI-SECBINFHSA-N	284.385	-0.242	0	40	CBAB	
Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)O	36967646	AIWDQGVOTGOVPK-ZCFIWIBFSA-N	261.303	-0.212	0	40	CBAB	
C[C@@H](N)C(=O)N1CCOCCOCCOCCOCC1	39988383	ZCAKNTKZRAZVJB-GFCCVEGCSA-N	290.360	-0.758	0	40	CBAB	
C[C@H](Cn1cccn1)NC(=O)NCCN1CCOCC1	65447720	FBDSKINKRHBLSB-GFCCVEGCSA-N	281.360	-0.097	0	40	CBAB	
O=C(NC[C@@H]1CC[C@@H]2NCCO[C@H]12)c1cnccn1	96250368	YXTUSBFUPBNILY-JBLDHEPKSA-N	262.313	-0.027	0	40	CBAB	
CN(C)CCn1cc(N2C[C@H](C(=O)O)CC2=O)cn1	96528914	QQYLOJOAKZNZBW-SECBINFHSA-N	266.301	-0.118	0	40	CBAB	
Cc1nnc2n1C[C@H](NC(=O)Cn1cccn1)CC2	97198317	MQVDKCICIBPVTQ-SNVBAGLBSA-N	260.301	-0.086	0	40	CBAB	
O=C([C@@H]1CCOC1)N1CC(CN2C(=O)COC2=O)C1	575617678	ZKZOHHDFONSBGR-SECBINFHSA-N	268.269	-0.540	0	40	CBAB	
COC(=O)[C@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)OC	390780	CIDSXIYWZMWIAF-IWXIMVSXSA-N	292.284	-0.158	0	40	CBAB	
C/C(Cl)=C\Cn1c(NN)nc2c1c(=O)[nH]c(=O)n2C	13615064	VUDWQRODOXRFOK-HWKANZROSA-N	284.707	-0.149	0	40	CBAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	18173377	JKACUXCTUOMLPE-RKDXNWHRSA-N	291.238	-0.184	0	40	CBAB	
CC(=O)NCCNC(=O)c1ccc(S(C)(=O)=O)cc1	22756556	ITXVHXWKFBDKQE-UHFFFAOYSA-N	284.337	-0.044	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CCCO1	48343604	HPEATNIZZJYGEF-VHSXEESVSA-N	276.358	-0.294	0	40	CBAB	
O=C(CN1CCC[C@H](CO)C1)NC[C@@H]1CCCO1	49774185	LYNZYMVFWRNLQV-RYUDHWBXSA-N	256.346	-0.014	0	40	CBAB	
O=C(N[C@@H]1CCCNC1=O)c1ccc(-n2cnnn2)cc1	58263894	DRNJNFWCICFKRY-LLVKDONJSA-N	286.295	-0.329	0	40	CBAB	
NC(=O)CN1CCC(NC(=O)NC[C@@H]2CCCO2)CC1	65411459	KNQYZUGIRFJOOM-NSHDSACASA-N	284.360	-0.586	0	40	CBAB	
CN1CCN(S(=O)(=O)c2cnccc2NN)CC1	70588266	AAKLTUDZFAIVRZ-UHFFFAOYSA-N	271.346	-0.697	0	40	CBAB	
CC(=O)N1CCN([C@H]2CN(CC(=O)N(C)C)C[C@@H]2C)CC1	84714499	UOJUGTITAFDQCA-JSGCOSHPSA-N	296.415	-0.441	0	40	CBAB	
CNC(=O)[C@H]1C[C@@H]2CCN(C(=O)N(C)C)C[C@H]2O1	96042752	SNIXJIKGJAODDJ-IVZWLZJFSA-N	255.318	-0.107	0	40	CBAB	
CNC(=O)CN1CCO[C@H]2CN(Cc3cccnc3)C[C@H]21	96054325	MMEULUUJIWGJQE-KGLIPLIRSA-N	290.367	-0.287	0	40	CBAB	
O=C(NCc1cc(=O)n2c(n1)CNCCC2)C1CC1	96059642	TZZLBJDPLWPAAW-UHFFFAOYSA-N	262.313	-0.237	0	40	CBAB	
CCS(=O)(=O)N1C[C@@H]2CN(C(=O)CN(C)C)C[C@@H]2C1	96080799	GKTHWSNPWFEDFR-PHIMTYICSA-N	289.401	-0.712	0	40	CBAB	
CC(=O)N1C[C@H](NC(=O)c2nccn2C)[C@H]2OCCC[C@H]21	96186890	LRFDSZHOJNIPHR-QJPTWQEYSA-N	292.339	-0.072	0	40	CBAB	
O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1[C@@H]1CCS(=O)(=O)C1	101042211	LFQGTPUPHNZRTJ-ILAIQSSSSA-N	281.333	-0.019	0	40	CBAB	
CN1C(=O)NC(=O)/C(=C/NCCN2CCCCC2)C1=O	107389893	UZHVSJRAGSEQHK-KTKRTIGZSA-N	280.328	-0.346	0	40	CBAB	
CCOC(=O)[C@H](C(=O)O)[C@@H](C(=O)O)C(=O)OCC	3204923	LDVWFPQWUVLCAU-WDSKDSINSA-N	262.214	-0.486	0	40	CBAB	
C/C=C1\O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	5460843	NYHGTAGORPZMSF-SKYOERRLSA-N	263.257	-0.437	0	40	CBAB	
Nc1ccc(C2=N[C@@H]3C(=O)N[C@H](N)N=C3N=C2)cc1	14982014	HPOXHTXTFXFVIS-JOYOIKCWSA-N	256.269	-0.719	0	40	CBAB	
Cn1cc(S(=O)(=O)NCCCn2cccn2)cn1	40528105	IQZUZGOHVJGYQB-UHFFFAOYSA-N	269.330	-0.015	0	40	CBAB	
O=S(=O)(NCc1ccccn1)N1CCOCC1	44896103	ABPOOZXXMRKVQK-UHFFFAOYSA-N	257.315	-0.252	0	40	CBAB	
COC[C@@H]1CN(C)CCN(S(=O)(=O)c2cn[nH]c2)C1	72343703	RSBSWOWGXZLYHL-SNVBAGLBSA-N	288.373	-0.392	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)c2cnn(C)c2)CCO1	72379783	WOHGAVZDNKKLSI-VIFPVBQESA-N	252.274	-0.993	0	40	CBAB	
Cc1ccc(C(=O)NCCCS(C)(=O)=O)c(=O)[nH]1	75121701	XQPMNENWTDNGNS-UHFFFAOYSA-N	272.326	-0.152	0	40	CBAB	
C[C@H](CNC(=O)[C@@H](N)CC(N)=O)Oc1ccccc1	83481576	YZOUFWGQPGXTHM-KOLCDFICSA-N	265.313	-0.227	0	40	CBAB	
CCN1CCN(CCCNC(=O)C2=NNC(=O)CC2)CC1	89977324	ZCAWTOWDUMCMDG-UHFFFAOYSA-N	295.387	-0.604	0	40	CBAB	
O=C1NCCO[C@H]2CN(C(=O)c3cocn3)CC[C@@H]12	96107088	BKUDNQHNDRZEMX-SCZZXKLOSA-N	265.269	-0.348	0	40	CBAB	
CN(C)S(=O)(=O)NCc1c2c(nn1C)CCC2	225818942	GLVOTCTZQQGXTC-UHFFFAOYSA-N	258.347	-0.195	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(C(=O)Cn2ccnc2C)CCO1	257218121	DBYQHTGLODRDKX-CYBMUJFWSA-N	280.328	-0.445	0	40	CBAB	
CCN1CC2(C1)CN(C(C)=O)C[C@H]1C[C@@H](O)CN12	514289494	MNMGMJHFLMYQFB-VXGBXAGGSA-N	253.346	-0.642	0	40	CBAB	biogenic,in-vitro
COc1ccnc(N2CCO[C@@H](C(=O)NC3CC3)C2)n1	1888853145	BFSRYERRCNKIRQ-SNVBAGLBSA-N	278.312	-0.031	0	40	CBAB	
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	1589379	XWOBNBRUDDUEEY-UWVGGRQHSA-N	268.317	-0.105	0	40	CBAB	endogenous,in-man
C[C@H](NC(N)=O)C(=O)OCC(=O)NCc1cccs1	3332133	YXWXTDYGAPBSQM-ZETCQYMHSA-N	285.325	-0.036	0	40	CBAB	
C[C@H]1C=C[C@H](C)N(c2nnnn2C)N1c1nnnn1C	5395752	IRZBMVWFYAGOPN-YUMQZZPRSA-N	276.308	-0.692	0	40	CBAB	
C[C@@H](OC(=O)c1cccc(-n2cnnn2)c1)C(N)=O	12095953	QWLGHLHVNHGHSB-SSDOTTSWSA-N	261.241	-0.307	0	40	CBAB	
O=C(CSc1nc2n[nH]cc2c(=O)[nH]1)N1CCOCC1	18113948	MPNCDXAPWHSZFC-UHFFFAOYSA-N	295.324	-0.403	0	40	CBAB	
NC(=O)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)O	19406255	JGDJQZPYQSUXIA-VIFPVBQESA-N	268.244	-0.187	0	40	CBAB	
O=C(CN1CCNCC1)NCc1ccc2c(c1)OCO2	23292093	KBHYJFSRABSSFD-UHFFFAOYSA-N	277.324	-0.063	0	40	CBAB	
C[C@H](C(=O)NC(N)=O)N1CCN(C(=O)C2CCCC2)CC1	29661906	GMRRQVGCTWKHGR-SNVBAGLBSA-N	296.371	-0.096	0	40	CBAB	
CNC(=O)C1CCN(C(=O)c2ccc(=O)[nH]n2)CC1	42005350	BARFPVSHRFQXHR-UHFFFAOYSA-N	264.285	-0.632	0	40	CBAB	
Cn1c(=O)[nH]c(=O)c2ccc(C(=O)N3CCOCC3)nc21	45098045	IGCOSHJMKDBONB-UHFFFAOYSA-N	290.279	-0.906	0	40	CBAB	
CN(CC(=O)NCCN1CCCCC1)S(C)(=O)=O	46855952	UTAJMWBUCQYIBN-UHFFFAOYSA-N	277.390	-0.520	0	40	CBAB	
O=C(CN1CCC[C@@H]1CO)NCC(=O)N1CCCC1	69842548	QHPOVZYDRLUOTG-LLVKDONJSA-N	269.345	-0.818	0	40	CBAB	
Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=S)[nH]c1=O	72190343	PISWNSOQFZRVJK-FXQIFTODSA-N	258.299	-0.145	0	40	CBAB	
C[C@H]1CCO[C@@H]1C(=O)N1CCN(CC(=O)NC2CC2)CC1	84700122	QIEJPNUFGQWEGO-FZMZJTMJSA-N	295.383	-0.166	0	40	CBAB	
COC[C@@H]1CN(S(=O)(=O)C2CC2)Cc2nnn(C)c21	96060647	PGGDDDJJAMDSKG-QMMMGPOBSA-N	286.357	-0.147	0	40	CBAB	
CCS(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)NC(C)C)C1	96252907	FGJUUAQELSULNQ-OUAUKWLOSA-N	290.385	-0.050	0	40	CBAB	
CN1CCN(NC(=O)Cn2nc(C3CC3)ccc2=O)CC1	575618516	BWUNZBBKKJGRDO-UHFFFAOYSA-N	291.355	-0.601	0	40	CBAB	
CCC1(c2ccccc2)C2C(=O)NC(=O)C1C(=O)NC2=O	1700541	XCLNZFGMPKPXIM-UHFFFAOYSA-N	286.287	-0.120	0	40	CBAB	
Cn1nc(C(=O)N2CCN(C(=O)C3CC3)CC2)ccc1=O	8391969	ZWKNXSJGZPNTSJ-UHFFFAOYSA-N	290.323	-0.525	0	40	CBAB	
CN(Cc1cnn(C)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1	44891124	UTXYCETWTHIIMT-SNVBAGLBSA-N	286.357	-0.251	0	40	CBAB	
NC(=O)NCCC(=O)N1CCN(Cc2ccccn2)CC1	69460133	DSGGHUIZBDUIAR-UHFFFAOYSA-N	291.355	-0.216	0	40	CBAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2nnnn2c1	79482923	WOKVCIGJEBDANC-QMMMGPOBSA-N	281.297	-0.959	0	40	CBAB	
COCCNC(=O)[C@@H](C)N(C)Cc1ncnn1C	95430728	OELOKADDVANUEY-SECBINFHSA-N	255.322	-0.602	0	40	CBAB	
O=C1CNC(=O)N1CCCN1CCn2ccnc2C1	97201305	LBHKVFFDYCKUEC-UHFFFAOYSA-N	263.301	-0.359	0	40	CBAB	
O=S(=O)(N[C@H]1CCN2CCCC[C@H]12)N1CCOCC1	106562685	ZDRWTOJRZSWFHH-NWDGAFQWSA-N	289.401	-0.220	0	40	CBAB	
CCOc1nc(=O)c(C)cn1[C@@H]1C[C@H](O)[C@H](CO)O1	111429868	ALVZYWVHJVQICM-GUBZILKMSA-N	270.285	-0.409	0	40	CBAB	
O=C(O)[C@@H]1CC(c2cnc(N3CCOCC3)nc2)=NO1	226081211	JVIDOHSWDIPWGJ-JTQLQIEISA-N	278.268	-0.109	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CN(Cc2nccs2)C[C@H]1O	257207664	BIQZFHXKNUSSON-HTQZYQBOSA-N	277.371	-0.763	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccc(O)nc2)[C@@H]1O	585286956	PCTWHKRPVVFHKR-FOGDFJRCSA-N	282.296	-0.366	0	40	CBAB	
COCCn1c(N)c(N2CCCCC2)c(=O)[nH]c1=O	3379293	WQDMJJWAWFCGHB-UHFFFAOYSA-N	268.317	-0.245	0	40	CBAB	
O=C(C[C@@H](NCCCO)C(=O)O)NCc1ccco1	4186573	OXYLLTAUKZVHNX-SNVBAGLBSA-N	270.285	-0.289	0	40	CBAB	
Nc1nonc1-n1nnc(C(=O)O)c1CN1CCCC1	4281552	PJPZKZPMZWJYAO-UHFFFAOYSA-N	279.260	-0.474	0	40	CBAB	
O=C(O)c1cc2nsnc2cc1[C@H](O)[C@@H](O)C(=O)O	5670203	XZANKAXKIVBGOZ-JGVFFNPUSA-N	284.249	-0.132	0	40	CBAB	
CCn1nnnc1SCC(=O)N1CCNC1=O	9218051	PJAFSNSSNHTLSM-UHFFFAOYSA-N	256.291	-0.663	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1[C@H]1N[C@@H](C(=O)O)CS1	11767052	BHYACOMOMUGLGA-FBCQKBJTSA-N	257.271	-0.840	0	40	CBAB	
COC(=O)[C@@H](NC(=O)c1cccc(NC=O)c1O)[C@@H](C)O	13370157	FKDSAXOHMLWBNA-XCBNKYQSSA-N	296.279	-0.387	0	40	CBAB	biogenic,in-vitro
O=C(CCn1cncn1)N[C@H]1CCCCNC1=O	42479910	YSJUZPZTFBLVQM-VIFPVBQESA-N	251.290	-0.547	0	40	CBAB	
COC(=O)CNC(=O)c1cccnc1N1CCOCC1	42873286	FJWQQRNQKNIDFF-UHFFFAOYSA-N	279.296	-0.179	0	40	CBAB	
COC(=O)c1ccc(C(=O)NCCS(N)(=O)=O)s1	56862763	XKBMWNGWAIRTOJ-UHFFFAOYSA-N	292.338	-0.447	0	40	CBAB	
COCCCNC(=O)C[C@H]1SC2=NCCN2C1=O	61719043	CKGVBMRCQPKSBH-MRVPVSSYSA-N	271.342	-0.157	0	40	CBAB	
CC[C@H]1CN(C(=O)CCNC(N)=O)C[C@@H]1N1CCOCC1	84735812	OSXZRYWVHABMHG-RYUDHWBXSA-N	298.387	-0.386	0	40	CBAB	
CN1C(=O)CO[C@@H](C(=O)NCCO)[C@H]1c1ccc(F)cc1	96181685	RTAZPWRJFIJJEH-CHWSQXEVSA-N	296.298	-0.168	0	40	CBAB	
CC(=O)c1ccc(N2CCN(C(=O)CO)CC2)nc1	181236686	JYWNAZKNZIXVRB-UHFFFAOYSA-N	263.297	-0.075	0	40	CBAB	
CN(C)S(=O)(=O)N1CC[C@](O)(CN2CCCC2)C1	205683747	UPTSMMRSHRVRJW-NSHDSACASA-N	277.390	-0.675	0	40	CBAB	
Cc1cc(=O)n(CC(=O)N2CC[C@@H](n3nccn3)C2)cn1	253471994	HJTISZYJXKHENR-LLVKDONJSA-N	288.311	-0.383	0	40	CBAB	
CC(=O)N1CCN(C(=O)CC2CC2)C[C@H](C(N)=O)C1	257261156	LFZNEQBMOZNRLB-LLVKDONJSA-N	267.329	-0.421	0	40	CBAB	
O=C1CO[C@H]2CCN(Cc3ncc[nH]3)CC[C@@H]2N1	257293734	QQYRFCOBGZKCGR-UWVGGRQHSA-N	250.302	-0.111	0	40	CBAB	
CS(=O)(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1	257302766	SEGOTSLYFMYBAJ-RKDXNWHRSA-N	284.328	-0.278	0	40	CBAB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@]1(O)CCOC1	390828361	ARZOZPPQJPOQSW-CQSZACIVSA-N	289.291	-0.236	0	40	CBAB	
Cc1nc2c(c(N3CCOCC3)n1)OCC(=O)N2	185710	JPKUKWPYVZRZQQ-UHFFFAOYSA-N	250.258	-0.047	0	40	CBAB	
CC(C)N(CCO)C[C@H](O)Cn1cnc2c(N)ncnc21	1588045	GWHMMEXQNSJLJS-JTQLQIEISA-N	294.359	-0.528	0	40	CBAB	
COc1ccc(S(=O)(=O)N(CC(=O)O)[N+](=O)[O-])cc1	5513898	JPDBDEYORQTEHZ-UHFFFAOYSA-N	290.253	-0.038	0	40	CBAB	
Cn1c(N)c(NC(=O)c2ccco2)c(=O)[nH]c1=O	11919888	WZPSSCHQRYQOMU-UHFFFAOYSA-N	250.214	-0.499	0	40	CBAB	
OC[C@@H]1O[C@@H](n2cnc3ncccc32)[C@@H](O)[C@@H]1O	13214326	KQUWQIMEPZNRMJ-QCBRBAQYSA-N	251.242	-0.957	0	40	CBAB	
Cn1c(=O)n(CCO)c(=O)c2c3c(cnc21)C(=O)CCC3	19962360	QXQWLJZEZDNPAO-UHFFFAOYSA-N	289.291	-0.394	0	40	CBAB	
O=C(O)COc1ccccc1CNCCNCCO	62718516	UBRDQFQXIWXZDG-UHFFFAOYSA-N	268.313	-0.179	0	40	CBAB	
C[C@H](CNC(=O)[C@@H]1CCCO1)NC(=O)[C@H]1CCCO1	102588466	RWIQUFZTTGBHFU-OUAUKWLOSA-N	270.329	-0.035	0	40	CBAB	
O=C1CCC(=O)N1C1CN(S(=O)(=O)C2CC2)C1	239593107	DPSKJEGQPSUQSQ-UHFFFAOYSA-N	258.299	-0.688	0	40	CBAB	
O=C(c1ccon1)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1	257225953	FIOPFAPACXOKCE-STQMWFEESA-N	295.339	-0.028	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1ccc(C)nc1	257241624	HYUQUEITRYYIPC-LBPRGKRZSA-N	276.340	-0.108	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)N(C)C)Cc2ccnn21	306142584	XDVRHFHTLTVTCW-VIFPVBQESA-N	251.290	-0.333	0	40	CBAB	
Cc1ccc(CNCCN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	575421207	NQHOPJGYRFCMRS-KGLIPLIRSA-N	298.408	-0.168	0	40	CBAB	
Cc1nnc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)s1	575423104	OELYPKRBZVBQHY-NTSWFWBYSA-N	274.327	-0.458	0	40	CBAB	
COc1ncnc2c1CCN(C(=O)c1ncn(C)n1)CC2	585110499	MURCKZDYXMOTPZ-UHFFFAOYSA-N	288.311	-0.145	0	40	CBAB	
Cc1nccn1[C@@H]1[C@@H](O)[C@H](N(C)C)[C@H]2CO[C@@H]1O2	952844667	FOIVNPDJDNJPRG-PZWNZHSQSA-N	253.302	-0.221	0	40	CBAB	biogenic,in-vitro
Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2	488316	HDXJYJIPXWVRSM-UHFFFAOYSA-N	270.252	-0.564	0	40	CBAB	
Cc1ccc(NC(=O)[C@H](O)[C@@H](O)[C@H](O)CO)cc1C	820731	QNRFMBRRBOYLJH-GRYCIOLGSA-N	269.297	-0.683	0	40	CBAB	
O=C(O)C[C@H](C(=O)OC[C@H]1CCCO1)N1CCOCC1	2248069	LDZSYQOAPFHKLC-GHMZBOCLSA-N	287.312	-0.116	0	40	CBAB	
CC/C(NN1CCOCC1)=C1/C(=O)NC(=O)N=C1O	5071861	BUBAPZMWMVZDIP-UHFFFAOYSA-N	268.273	-0.306	0	40	CBAB	
CCC[C@@H](NC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)O	36836974	YTJQBRYVEQOQGA-RKDXNWHRSA-N	292.357	-0.220	0	40	CBAB	
CC[C@@H]1CN(C(=O)N[C@H]2CCS(=O)(=O)C2)CCO1	65575357	RGPKHKZGBBFYSW-VHSXEESVSA-N	276.358	-0.006	0	40	CBAB	
OC[C@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@H]1O	65743212	NKGPJODWTZCHGF-XJCFNFQFSA-N	284.297	-0.900	0	40	CBAB	in-vitro
C[C@H](C(=O)NC[C@H]1CCCO1)N1CCN(CCO)CC1	69947270	KZSMRSVDVUJWFT-CHWSQXEVSA-N	285.388	-0.720	0	40	CBAB	
C[C@H](O)CN1CCN(C(=O)CN(C)C2CC2)CC1	71875908	KGYANPPHRONLMF-NSHDSACASA-N	255.362	-0.394	0	40	CBAB	
CC1(C)OC[C@H](CNC(=O)N[C@H]2CCS(=O)(=O)C2)O1	95444208	BXUXSFNCNBMRTM-IUCAKERBSA-N	292.357	-0.376	0	40	CBAB	
Cn1cc(C[C@@H]2NCC[C@H]2NS(C)(=O)=O)cn1	306124630	BVHPABRWJFRVHQ-ZJUUUORDSA-N	258.347	-0.758	0	40	CBAB	
CN1C[C@H]2Cc3nnc(C(=O)NC4CC4)n3C[C@@H]2C1	306129740	ILNYEJCSAZRHOQ-BDAKNGLRSA-N	261.329	-0.096	0	40	CBAB	
C[C@H](NC(=O)Cn1nc(C2CC2)ccc1=O)C(N)=O	575621578	YSHQSKLURBJLIZ-ZETCQYMHSA-N	264.285	-0.889	0	40	CBAB	
CNC(=O)C[C@@H]1CN(C(=O)[C@H]2CCOC2)Cc2ccnn21	585095474	ZEKGTUGBBMDFAG-CMPLNLGQSA-N	292.339	-0.061	0	40	CBAB	
COc1cccc(CCC(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)c1	585284490	JBOLIODZPWBFOP-NFAWXSAZSA-N	295.335	-0.135	0	40	CBAB	
NC(=O)c1ccc(-n2nnnc2-n2ccnc2)cc1	1432500	LDGWKGPYYSWBJY-UHFFFAOYSA-N	255.241	-0.053	0	40	CBAB	
CC(C)NC(=O)NC(=O)CN1C(=O)C(=O)N(C(C)C)C1=O	6435735	IBKDDUISHMMJPL-UHFFFAOYSA-N	298.299	-0.580	0	40	CBAB	
CC1(C)CNC(=O)[C@](C)([C@]2(C)NC(C)(C)CNC2=O)N1	19364881	VAUGYZMQVRFLMA-ZIAGYGMSSA-N	282.388	-0.500	0	40	CBAB	
COC[C@@H](O)CN1CC[C@H](N(C)Cc2noc(C)n2)C1	76059453	KVZOIQBFGHXXMM-RYUDHWBXSA-N	284.360	-0.109	0	40	CBAB	
COCCNC(=O)C(=O)NC[C@H](O)c1ccoc1	85471687	KHDLPUULXUNQHI-VIFPVBQESA-N	256.258	-0.808	0	40	CBAB	
CNC(=O)CN1CCO[C@H]2CN(C(=O)c3ccoc3)C[C@H]21	96054327	QUZOQXVGTURPGP-NEPJUHHUSA-N	293.323	-0.449	0	40	CBAB	
O=C1C[C@@H](N2C(=O)[C@H]3C4CCC(CC4)[C@H]3C2=O)C(=O)N1	104185645	AJWWFPQJJVXIHY-FQUXBCBJSA-N	276.292	-0.177	0	40	CBAB	
CN(C)C(=O)[C@H]1CCN(C(=O)c2ccn(C)n2)C1	205702962	RWPHMMJOZIIJLC-VIFPVBQESA-N	250.302	-0.030	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)CCc2ccnn2C)CCN1C	257208116	BKVMPXXAQQQVDI-LBPRGKRZSA-N	293.371	-0.759	0	40	CBAB	
CC(=O)N1CCN(Cc2cnc(O)nc2O)C[C@H](CO)C1	257220981	DNBAGWYVBGAMJL-JTQLQIEISA-N	296.327	-0.840	0	40	CBAB	
CN(C)C[C@]1(O)CCN(Cc2cnc(O)nc2O)C1	257224822	FDNOHPRSFSMCCK-GFCCVEGCSA-N	268.317	-0.614	0	40	CBAB	
CC(=O)OC[C@@H]1OCO[C@@H]2[C@H](COC(C)=O)OCO[C@H]12	4353266	DLKUXUOKMVCLLB-NNYUYHANSA-N	290.268	-0.404	0	40	CBAB	
C[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(=O)c1ccccc1	5341260	FTVCEHPWVJXFPG-GIVNFFOOSA-N	281.308	-0.714	0	40	CBAB	
NS(=O)(=O)c1ccc(Nc2nncc(O)n2)cc1	9682992	YHVFIXQIAWLGID-UHFFFAOYSA-N	267.270	-0.032	0	40	CBAB	
CCSC(SCC)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	12405062	BTOYCPDACQXQRS-MAUMQABQSA-N	286.415	-0.745	0	40	CBAB	
C[C@@H]1NC(=S)N(C2CCN(CC(N)=O)CC2)C1=O	12985550	POVJSIOGBODIPU-ZETCQYMHSA-N	270.358	-0.959	0	40	CBAB	
C[C@H]1CCCN([C@@H](C)CNC(=O)Cn2cnnn2)C1	40534651	NRANIJLWVQIANJ-QWRGUYRKSA-N	266.349	-0.090	0	40	CBAB	
C[C@@H](C(=O)N1CCN(c2ncccn2)CC1)S(C)(=O)=O	44936596	IBMODQZBMRUHSM-JTQLQIEISA-N	298.368	-0.442	0	40	CBAB	
O=C(Cn1nc(N2CCOCC2)ccc1=O)NC1CC1	61722053	HADBOIWOLIOHPN-UHFFFAOYSA-N	278.312	-0.642	0	40	CBAB	
NS(=O)(=O)NCc1ccc(Cn2cncn2)cc1	65449399	YNUFVKJBSRFTDG-UHFFFAOYSA-N	267.314	-0.381	0	40	CBAB	
C[C@H](Cn1ccnc1)NC(=O)Nc1cnn(CC(N)=O)c1	65595494	DQLFRFNCOIEHHC-SECBINFHSA-N	291.315	-0.225	0	40	CBAB	
CN(C[C@@H]1CN([C@@H]2CCOC2=O)CCO1)c1cccnn1	83859211	JWGBJANRSORTHU-VXGBXAGGSA-N	292.339	-0.071	0	40	CBAB	
CCN(CC)C(=O)C1=NN(CC(=O)O)C(=O)CC1	96515999	GAARBJSTHFATIP-UHFFFAOYSA-N	255.274	-0.082	0	40	CBAB	
CC[C@H](N)C(=O)N(C)CCCN1CCN(C)CC1	195554249	ZZTMQLPHHGQLQI-LBPRGKRZSA-N	256.394	-0.180	0	40	CBAB	
Cc1n[nH]c(C)c1CC(=O)N1CCN(C)C[C@@H](C(N)=O)C1	257256988	KNQQLIAHADPXHL-LLVKDONJSA-N	293.371	-0.555	0	40	CBAB	
O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)c1cncnc1	257285797	PIXNJFUMGJZJLU-JHJVBQTASA-N	292.339	-0.570	0	40	CBAB	
Cc1cc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)on1	257301853	SAFQEQMUNUCQJF-NQBHXWOUSA-N	295.339	-0.063	0	40	CBAB	
O=C(N[C@@H]1CN(Cc2cncs2)C[C@H]1O)c1c[nH]cn1	257332802	XYSCBCOMCJOYPB-GHMZBOCLSA-N	293.352	-0.159	0	40	CBAB	
CNC(=O)C[C@H]1CN(C(=O)[C@@H]2CCOC2)Cc2ccnn21	585095476	ZEKGTUGBBMDFAG-PWSUYJOCSA-N	292.339	-0.061	0	40	CBAB	
O=C([C@@H]1CN(c2cnccn2)CCO1)N1CCOCC1	1889101195	NVXAWJFLVODFBR-NSHDSACASA-N	278.312	-0.459	0	40	CBAB	
Nc1nnnn1CC(=O)OCC(=O)Nc1ccccc1	36905	JNPVZWQENLYBMI-UHFFFAOYSA-N	276.256	-0.563	0	40	CBAB	
CCN1CCN(CC(=O)NCc2ccccc2)C(=O)C1=O	4326385	RWVBYYOQQIQBGI-UHFFFAOYSA-N	289.335	-0.007	0	40	CBAB	
CC(=O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO	4533800	ATBRMDNADDOXDD-QXFUBDJGSA-N	269.257	-0.963	0	40	CBAB	in-vitro
Nc1nccnc1C(=O)NCC(=O)NCc1ccco1	22095215	OIKUFLXESUFQKT-UHFFFAOYSA-N	275.268	-0.302	0	40	CBAB	
Cn1c(=O)[nH]c(=O)c2ccc(C(=O)NC3CC3)nc21	45098094	ZGPVQJSYNOZVPB-UHFFFAOYSA-N	260.253	-0.486	0	40	CBAB	
C[C@@H](NC(=O)NCCN1CCOCC1)c1nncn1C	65565427	YQCMXCVJUJMEQL-SNVBAGLBSA-N	282.348	-0.493	0	40	CBAB	
O=C(O)c1cn([C@H]2CN3CCC2CC3)c(=O)[nH]c1=O	94343392	GKMOJXWFNYBRPF-VIFPVBQESA-N	265.269	-0.499	0	40	CBAB	
COCCCNC(=O)c1nnn2cc(C)[nH]c(=O)c12	206644296	RCOXYSLPQROCEE-UHFFFAOYSA-N	265.273	-0.508	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(CN)CO	218132385	RMOFMFALAKCNGT-YNEHKIRRSA-N	299.348	-0.137	0	40	CBAB	
CC(=O)N1C(=O)N(C(C)=O)[C@H]2[C@H]1N(C)C(=O)N2C	356295	NZRTYYIWPFJYNN-YUMQZZPRSA-N	254.246	-0.534	0	40	CBAB	
COC(=O)c1ccn([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)n1	15276748	BCACUFSEGLKOPA-JVUFJMBOSA-N	252.226	-0.075	0	40	CBAB	
Cc1[nH]c(N)nc(=O)c1-n1nnc2ccccc2c1=O	16971350	CRFPDYPADMWYQP-UHFFFAOYSA-N	270.252	-0.245	0	40	CBAB	
NS(=O)(=O)c1cccnc1N1CCC[C@H](O)C1	78674394	QUUMPADDCAGIKU-QMMMGPOBSA-N	257.315	-0.310	0	40	CBAB	
COC[C@H](O)CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1	88616175	SGAZMVLDKUURLH-UONOGXRCSA-N	299.415	-0.378	0	40	CBAB	
C[C@@](O)(CO)CNC(=O)[C@H]1CCCN(C(=O)C2CC2)C1	90287186	BPZYBVZQMVUCJG-FZMZJTMJSA-N	284.356	-0.506	0	40	CBAB	
O=C1C[C@H](C(=O)N2CC(CO)C2)CN1CC(F)(F)F	91487249	QVMMUMWZWZJUIO-QMMMGPOBSA-N	280.246	-0.152	0	40	CBAB	
C[C@H](CNS(=O)(=O)Cc1ccccc1)S(N)(=O)=O	95454480	UPSUGLNREQEIFU-SECBINFHSA-N	292.382	-0.217	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CN(C(=O)c2ccsc2)C[C@H]1O	257286976	PNWPYXOVOLFXQK-RKDXNWHRSA-N	290.366	-0.517	0	40	CBAB	
O=S(=O)(C1CC1)N1Cc2ccnn2CC[C@@H]1CO	585098049	SQTIAZOEJYQIRJ-SNVBAGLBSA-N	271.342	-0.058	0	40	CBAB	
CCN1C(=O)N[C@@H](Cn2cc(F)c(O)nc2=O)C1=O	1772595154	QHLQDBHWNBYGIO-LURJTMIESA-N	270.220	-0.972	0	40	CBAB	
COC(=O)[C@](O)(NC(=O)NC(C)=O)C(F)(F)F	2311988	IMTJFLKWZPDFQI-ZCFIWIBFSA-N	258.152	-0.744	0	40	CBAB	
O=C1CN2C(=NN1)C1=NNC(=O)CN1c1ccccc12	5590060	CXJPCKOOYJMGAY-UHFFFAOYSA-N	270.252	-0.800	0	40	CBAB	
O=c1nc(N2CCN(c3ccccn3)CC2)cn[nH]1	11991022	OGXSPRGHLRCXPI-UHFFFAOYSA-N	258.285	-0.114	0	40	CBAB	
Cn1ncc(C(=O)O)c1C(=O)N1CCC(C(N)=O)CC1	12357929	OJPJSECJLKXBDL-UHFFFAOYSA-N	280.284	-0.544	0	40	CBAB	
NC(=O)Cn1ccn(-c2ccc(F)cc2)c(=O)c1=O	17169488	VVGCDZJPIPBJHP-UHFFFAOYSA-N	263.228	-0.376	0	40	CBAB	
COC(=O)CCCNC(=O)C1=NN(C)C(=O)CC1	23233961	USLYXBXHHMFAKO-UHFFFAOYSA-N	255.274	-0.336	0	40	CBAB	
CN(C)C(=O)CNC(=O)c1cccc(NC(N)=O)c1	24378110	GOFGMNRRVJSYRF-UHFFFAOYSA-N	264.285	-0.005	0	40	CBAB	
Cc1cc2c(=O)n(C)c(=O)n(CC(N)=O)c2s1	32070804	FNNRGNHDXVEXGN-UHFFFAOYSA-N	253.283	-0.445	0	40	CBAB	
CN(CCn1nc2ccccn2c1=O)CC(=O)O	35305376	HGJONEMAIIESTI-UHFFFAOYSA-N	250.258	-0.488	0	40	CBAB	
O=C(NC1CC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	45828840	JWBWQXUZTHJAFW-VIFPVBQESA-N	299.352	-0.570	0	40	CBAB	
CN1C[C@H](C(=O)NCc2nnc3ccccn23)CC1=O	46318980	MJLJMIODQJRXQG-SECBINFHSA-N	273.296	-0.176	0	40	CBAB	
O=C(NCCCn1ccnc1)[C@@H]1CCS(=O)(=O)C1	54455230	LTGCWTJDIDEHOL-SNVBAGLBSA-N	271.342	-0.176	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)CCNC(C)=O)CC1	71881155	FTBLLSOYKBMYIZ-LBPRGKRZSA-N	271.361	-0.572	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)CCCn2cncn2)CC1	71882227	AIIVFJHCKBHDFD-CYBMUJFWSA-N	295.387	-0.027	0	40	CBAB	
CN1CCC[C@@H](C(=O)NCCN2CCOCC2)C1	82303287	YHIIZTCTBDVYDA-GFCCVEGCSA-N	255.362	-0.223	0	40	CBAB	
COCC(=O)N1C[C@@H]2OCCN(c3ccc(C)nn3)[C@@H]2C1	96054419	MUHKXFFVUHLXBQ-NEPJUHHUSA-N	292.339	-0.153	0	40	CBAB	
C[C@H](O)CN1CCN(Cc2nnnn2C2CC2)C[C@@H]1C	106868117	CCEVOKBMWJNUBV-QWRGUYRKSA-N	280.376	-0.105	0	40	CBAB	
CN1CCN(CC2(S(C)(=O)=O)CCNCC2)CC1	217931015	PEFGKQFXFVTICZ-UHFFFAOYSA-N	275.418	-0.599	0	40	CBAB	
Cn1cnc2c1[C@H](COCCN1CCOCC1)CNC2	306127584	GCVSUQVXUZDOFG-LBPRGKRZSA-N	280.372	-0.044	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cn(C)nc2C)[C@@H]1O	585286052	IDNMHAZPGLWGBB-UTUOFQBUSA-N	283.328	-0.425	0	40	CBAB	
C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1	4715022	WGXKZQWMINLDMP-LFRFXUESSA-N	252.270	-0.301	0	40	CBAB	
O=C1CN(CCN2CCOCC2)CC(=O)N2CCCCN12	19364780	WMVDECZBHQOIOC-UHFFFAOYSA-N	296.371	-1.000	0	40	CBAB	
CCN1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1	19929707	AEDJHRPUICUBOL-UHFFFAOYSA-N	296.400	-0.103	0	40	CBAB	
CS(=O)(=O)NCCn1c(=O)[nH]c2ccccc2c1=O	29302557	OEGFCPKJXNWIIK-UHFFFAOYSA-N	283.309	-0.761	0	40	CBAB	
CC(=O)Nc1n[nH]c(S(=O)(=O)CCC(=O)O)n1	33114980	BWXLPBQUUHRVLF-UHFFFAOYSA-N	262.247	-0.989	0	40	CBAB	
N[C@H](C(=O)N1CCS(=O)(=O)CC1)c1ccccc1	36162653	WIMOEAUTROWUOV-NSHDSACASA-N	268.338	-0.057	0	40	CBAB	
COc1ncccc1NC(=O)C(=O)NC(C)(C)CO	44889659	AZOACIRDCYRFLK-UHFFFAOYSA-N	267.285	-0.084	0	40	CBAB	
CN(CC(=O)Nc1ccn(C)n1)[C@@H]1CCS(=O)(=O)C1	44910001	YPSBRWHFBHHRSF-SECBINFHSA-N	286.357	-0.523	0	40	CBAB	
O=C(O)CS(=O)(=O)CC(=O)NCc1ccco1	58252076	MLXRVCWNGHCEJF-UHFFFAOYSA-N	261.255	-0.605	0	40	CBAB	
O=S(=O)(c1c[nH]cn1)N1CC[C@H](N2CCOCC2)C1	70417971	FYVNOEXILZMBJX-JTQLQIEISA-N	286.357	-0.495	0	40	CBAB	
COCC(=O)N1CCN(CC(=O)NC2CCCC2)CC1	71185570	HYOAVNODUFRRLN-UHFFFAOYSA-N	283.372	-0.164	0	40	CBAB	
O=C([C@H]1CCS(=O)(=O)C1)N1CCC[C@@H](n2cncn2)C1	72272196	FEVDPGMJABPQJK-WDEREUQCSA-N	298.368	-0.124	0	40	CBAB	
C[C@@H]1CN(C)CCN1C(=O)NCCN1CCOCC1	89938147	UXBJOGBTMAATSB-GFCCVEGCSA-N	270.377	-0.336	0	40	CBAB	
NC(=O)[C@H]1COCCN1C(=O)CCOCC(F)(F)F	91782235	AUCBWCLHYRRYGF-SSDOTTSWSA-N	284.234	-0.332	0	40	CBAB	
CC(C)(C)NC(=O)NC(=O)Cn1nc2cnccn2c1=O	96010340	FTLWQFVQMLFAKU-UHFFFAOYSA-N	292.299	-0.485	0	40	CBAB	
Cc1nn(-c2nc3c(c(=O)[nH]2)CCC3)c(O)c1CCO	102965375	ZWYHVQQAHYHZGH-UHFFFAOYSA-N	276.296	-0.007	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CN(Cc2ccccn2)C[C@H]1O	257277056	NWGPPMASWYXQPK-GHMZBOCLSA-N	271.342	-0.824	0	40	CBAB	
COc1nc(=O)c(C)cn1[C@@H]1C[C@@H](O)[C@H](CO)O1	57404	OVADECQWSOWNFN-VGMNWLOBSA-N	256.258	-0.799	0	40	CBAB	
CSC[C@@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O	1755088	OEDKPFMHPGEJKW-MPJRPATESA-N	299.352	-0.775	0	40	CBAB	
Nc1c(C(=O)O)cnn1-c1ccc(S(N)(=O)=O)cc1	15021052	ZGJYEUOXVSIVLT-UHFFFAOYSA-N	282.281	-0.200	0	40	CBAB	
Cc1cnc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cn1	23027250	RPRPZWMPIZWEPJ-MRVPVSSYSA-N	255.299	-0.298	0	40	CBAB	
O=S1(=O)C[C@@H](O)[C@@H](N2CCN(c3ccccn3)CC2)C1	37487474	QFFWRXKBKYPTSH-NWDGAFQWSA-N	297.380	-0.639	0	40	CBAB	
COCCCNS(=O)(=O)c1cccc(-n2cnnn2)c1	49392813	GXSHMUPCMXFGHH-UHFFFAOYSA-N	297.340	-0.023	0	40	CBAB	
Cn1cc(C(=O)NCCN2CCOCC2)ccc1=O	74706358	OIBZLNNZACFCSR-UHFFFAOYSA-N	265.313	-0.553	0	40	CBAB	
CC(C)[C@H]1C(=O)NCCN1S(=O)(=O)c1cnn(C)c1	104102014	QCIYIORPUJAGJT-JTQLQIEISA-N	286.357	-0.435	0	40	CBAB	
COCCOc1cc(C(=O)NCCNC(C)=O)ccn1	245020797	MHOOIYVAWXWRJH-UHFFFAOYSA-N	281.312	-0.027	0	40	CBAB	
CO[C@@H]1CSC2(C1)CN(S(=O)(=O)N(C)C)C2	247931060	FSFNBMDZDYEGKY-QMMMGPOBSA-N	266.388	-0.001	0	40	CBAB	
CN(C)CC(=O)N1CCOC[C@@H](Cc2cc(O)ncn2)C1	257207837	BJNRDFNZHVEGCG-NSHDSACASA-N	294.355	-0.239	0	40	CBAB	
COCC(=O)N1Cc2cncn2[C@@H](C(=O)NCC2CC2)C1	585095878	RGOLXJLWADZMGU-GFCCVEGCSA-N	292.339	-0.061	0	40	CBAB	
CN1C(=O)COC[C@@H]2CCN(C(=O)c3cocn3)C[C@@H]21	2037984265	VUABNJNIIKAZMO-ONGXEEELSA-N	279.296	-0.006	0	40	CBAB	
CS(=O)(=O)N1CCC2(CN(C(=O)C3CC3)C2)C1	2055806562	JBAFWYVMPJCIIP-UHFFFAOYSA-N	258.343	-0.110	0	40	CBAB	
CCCCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1	4110839	CKRIHCSJQFWBEG-QMMMGPOBSA-N	255.361	-0.107	0	40	CBAB	
OC[C@@H]1O[C@@H](n2cnc3nc[nH]c(=S)c32)[C@H](O)[C@@H]1O	4878401	UWAJJCGNKCAEOQ-HGOUYRHRSA-N	284.297	-0.900	0	40	CBAB	
CNC(=O)CNC(=O)COc1ccc(OC)cc1	9503761	FBCNXJAOMFRUGL-UHFFFAOYSA-N	252.270	-0.064	0	40	CBAB	
Cc1c(CCO)sc[n+]1CC1=CN[C@H](C)NC1=O	19594582	JIXXZTVWKICOEC-VIFPVBQESA-O	268.362	-0.172	0	40	CBAB	
NC(=O)CNC(=O)c1csc(-c2cnccn2)n1	44124159	VHDWKPXBHLUDHW-UHFFFAOYSA-N	263.282	-0.185	0	40	CBAB	
NC(=O)NC(=O)CCN1c2ccccc2C[C@H]1C(N)=O	69699595	LBFNAZAEXYQVQD-JTQLQIEISA-N	276.296	-0.512	0	40	CBAB	
Cc1noc(C2CN(C(=O)[C@]3(C)CNCCO3)C2)n1	257242476	ICSMHLVULICNOF-LBPRGKRZSA-N	266.301	-0.318	0	40	CBAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)CCC(=O)O	585276916	SSBUNHUOHYYTIU-CYBMUJFWSA-N	286.328	-0.005	0	40	CBAB	
COC(=O)c1ccccc1NC(=O)C[C@@H]1NCCNC1=O	118102	AGRYQFMBXJAVCS-NSHDSACASA-N	291.307	-0.110	0	40	CBAB	
CC(=O)O[C@H](C(=O)Nn1nnnc1N)c1ccccc1	993855	TYJZZTWFDVOFAC-VIFPVBQESA-N	276.256	-0.370	0	40	CBAB	
NC(=O)Cc1ccc(OC[C@@H](O)CN2CCOCC2)cc1	20444405	CXOXNROSKVCBFE-ZDUSSCGKSA-N	294.351	-0.214	0	40	CBAB	
Cc1cnc2c(c1NCCN(C)C)c(=O)n(C)c(=O)n2C	22767660	AXBPIKMXGFGJEU-UHFFFAOYSA-N	291.355	-0.086	0	40	CBAB	
NC(=O)c1ccc(CN2C[C@@H](C(N)=O)CC2=O)cc1	45953399	MKWPAENCWIAPHI-JTQLQIEISA-N	261.281	-0.381	0	40	CBAB	
CC1CCN(S(=O)(=O)N2CCO[C@H](C(N)=O)C2)CC1	51164020	XOAPCVQLYJHDJS-JTQLQIEISA-N	291.373	-0.851	0	40	CBAB	
NC(=O)[C@@H]1CCCCN1CCn1nc2ccccn2c1=O	69351467	ASGQJYJHTYENNK-NSHDSACASA-N	289.339	-0.164	0	40	CBAB	
COCCNC(=O)Nc1ccc(-n2nnn(C)c2=O)cc1	75163180	BECQXKQUDXXVSW-UHFFFAOYSA-N	292.299	-0.266	0	40	CBAB	
CCc1n[nH]c([C@H]2CN(C(=O)[C@H]3CCC(=O)N3)CCO2)n1	83829789	JXFJYTYAMCANQD-RKDXNWHRSA-N	293.327	-0.454	0	40	CBAB	
CC(C)CN1C[C@@H](C(=O)NC[C@](C)(O)C(=O)O)CC1=O	90276271	IFLSXTJZMGISHY-ZANVPECISA-N	286.328	-0.557	0	40	CBAB	
C[C@H]1NC(=O)COC12CCN(C(=O)c1cnccn1)CC2	96062206	MAYDKRPQAMUNGO-SNVBAGLBSA-N	290.323	-0.014	0	40	CBAB	
OC[C@H](O)[C@@H]1O[C@H](Nc2ccc(Cl)cc2)[C@@H](O)[C@@H]1O	239339225	LWJXCPUBUNYREK-HTFCKZLJSA-N	289.715	-0.448	0	40	CBAB	
N#CNc1nc(N2CCOCC2)nc(N2CCOCC2)n1	110873	INKTYYSRRUYCHZ-UHFFFAOYSA-N	291.315	-0.562	0	40	CBAB	
Nc1nc(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1Cl	4535681	NGGRGTWYSXYVDK-ACZMJKKPSA-N	261.665	-0.880	0	40	CBAB	
Nc1ncnc2c1ccn2[C@@H]1C[C@H](O)[C@@H](CO)O1	5162986	NIJSNUNKSPLDTO-YIZRAAEISA-N	250.258	-0.346	0	40	CBAB	
COC(=O)C12C3C4C1C1C2C3C41C(=O)N1CCN(C)CC1	22115272	HKRGLTUGEHEUMA-UHFFFAOYSA-N	288.347	-0.329	0	40	CBAB	
C[C@@H]1C[C@@H]1C(=O)OCC(=O)N1CCC(C(N)=O)CC1	22658589	SZVUKSJWGRFURU-SCZZXKLOSA-N	268.313	-0.091	0	40	CBAB	
COCCNC(=O)CNS(=O)(=O)N1CCCC[C@H]1C	27963930	IVYRQJYNRTYSPW-SNVBAGLBSA-N	293.389	-0.542	0	40	CBAB	
CS(=O)(=O)NCCNC(=O)Nn1cnc2ccccc21	29337205	JOCZVBMDHNADKA-UHFFFAOYSA-N	297.340	-0.161	0	40	CBAB	
O=S1(=O)CC[C@@H](CNC(=S)OCCO)C1	40168158	FCGNOTHFWRADNN-ZETCQYMHSA-N	253.345	-0.696	0	40	CBAB	
C[C@]1(NC(=S)OCCOCCO)CCS(=O)(=O)C1	40168502	ZNFXAEZNTSGKFT-JTQLQIEISA-N	297.398	-0.536	0	40	CBAB	
NC(=O)c1cccc(NC(=O)Cn2cnc(N)n2)c1	40311839	PVPYRHGMLJODLV-UHFFFAOYSA-N	260.257	-0.402	0	40	CBAB	
NC(=O)[C@H]1CCCN(C(=O)CCn2cncn2)C1	41999442	XKKFXBRPZFCCDH-VIFPVBQESA-N	251.290	-0.608	0	40	CBAB	
CS(=O)(=O)NC[C@H]1CCCCN1S(C)(=O)=O	42114045	INMKSZPHMANTOF-MRVPVSSYSA-N	270.376	-0.650	0	40	CBAB	
Cc1cnc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)cn1	44717649	NPGCSEGWBWKAIP-VIFPVBQESA-N	269.326	-0.050	0	40	CBAB	
C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N(C)C	46034436	ONJSWXFUJGWOSI-ZETCQYMHSA-N	260.319	-0.825	0	40	CBAB	
NC(=O)CN1CCN(C(=O)Cc2cccc(F)c2)CC1	49332237	JDVWUPSGAACNGK-UHFFFAOYSA-N	279.315	-0.002	0	40	CBAB	
C[C@@H](Cn1cccn1)NCC(=O)N[C@H]1CCCCNC1=O	69377726	OEBFILXHONIOBT-RYUDHWBXSA-N	293.371	-0.354	0	40	CBAB	
O=C1CN(C(=O)[C@@H]2CN(c3ccccc3)CCO2)CCN1	72352798	HYBRFTMCKSDOHW-ZDUSSCGKSA-N	289.335	-0.150	0	40	CBAB	
CCN1C[C@H](C(=O)N[C@@H](C(N)=O)C(C)C)CC1=O	78554610	MVNGVJYGUDRJLZ-PSASIEDQSA-N	255.318	-0.519	0	40	CBAB	
O=C(O)c1cnc(NCCN2CCOCC2)[nH]c1=O	217673000	RTVBFJXYVVUROY-UHFFFAOYSA-N	268.273	-0.788	0	40	CBAB	
CN(C)S(=O)(=O)N1CCOC[C@@H]1c1ccn[nH]1	257230938	GEOBYYQQTVARTA-SECBINFHSA-N	260.319	-0.411	0	40	CBAB	
CC(C)[C@@H](N)C(=O)N1CCOCCOCCOCC1	244260	CVFYXCAXFRDKNY-GFCCVEGCSA-N	274.361	-0.138	0	40	CBAB	
CC(=O)Nc1c(NC(C)=O)n(C)c(=O)n(C)c1=O	339604	KRDUXFDIDURIOD-UHFFFAOYSA-N	254.246	-0.999	0	40	CBAB	
CNc1nc(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1C	13435850	SUURDKULGPGHGO-XHNCKOQMSA-N	255.274	-0.766	0	40	CBAB	
CN(C)C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	24643010	MXWYQHLFAAMSRE-UHFFFAOYSA-N	262.269	-0.666	0	40	CBAB	
c1cc2nnnn2nc1N1CCC2(CC1)OCCO2	28068591	DFWMPHDUQLHDGS-UHFFFAOYSA-N	262.273	-0.137	0	40	CBAB	
COCCN1CN=C(NS(=O)(=O)C(C)C)NC1	40387298	XAKPQPIBFZWMMX-UHFFFAOYSA-N	264.351	-0.863	0	40	CBAB	
CC(C)(C)C(=O)NCC(=O)N1CCO[C@H](C(=O)O)C1	43700987	ANJOURVXULMYQM-QMMMGPOBSA-N	272.301	-0.539	0	40	CBAB	
CCS(=O)(=O)NCCNc1nccc(OC)n1	69438971	MVMYDKKDZFZUFA-UHFFFAOYSA-N	260.319	-0.164	0	40	CBAB	
CCN1CCO[C@H](CNCCS(C)(=O)=O)C1	69663703	OGNWFEVLYUCKBX-SNVBAGLBSA-N	250.364	-0.659	0	40	CBAB	
CS(=O)(=O)N1CCn2c(Cn3cncn3)cnc2C1	96201160	AADMJSVSGXLCRK-UHFFFAOYSA-N	282.329	-0.702	0	40	CBAB	
CN1C[C@@H]2Oc3ncccc3S(=O)(=O)N[C@@H]2C1	514289240	GOXKHMFJOOLLAI-SFYZADRCSA-N	255.299	-0.565	0	40	CBAB	biogenic,in-vitro
O=C1CN(C2CN(c3ncc(Cl)cn3)C2)CCN1	1165114195	BECQADXEHBSNDM-UHFFFAOYSA-N	267.720	-0.250	0	40	CBAB	
O=C(CCN1C(=O)c2ccccc2C1=O)NCCO	3158090	MEHLHXVNLOQNPQ-UHFFFAOYSA-N	262.265	-0.219	0	40	CBAB	
COc1nc(N)nc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1	4557109	BCKDNMPYCIOBTA-DSYKOEDSSA-N	281.272	-0.942	0	40	CBAB	in-vitro
CN(C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	5272377	GRUFQAXSZFEAAE-UHFFFAOYSA-N	268.294	-0.081	0	40	CBAB	
COCCNC(=O)CSc1ncnc2c1nnn2C	13531912	ANJSKBKJWVCSGA-UHFFFAOYSA-N	282.329	-0.387	0	40	CBAB	
Cc1n[nH]c(=O)c(C(=O)N2CCC(O)CC2)c1C	35234116	MRTZZEFFRMKQDN-UHFFFAOYSA-N	251.286	-0.016	0	40	CBAB	
O=C([C@@H]1C[C@H](O)CN1)N1CCN(CC(F)(F)F)CC1	40835320	QZOHIQWMOZEJGY-IUCAKERBSA-N	281.278	-0.584	0	40	CBAB	
CN1CCCN(C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1	65439928	WGDAVDFUXICYHC-NSHDSACASA-N	289.401	-0.232	0	40	CBAB	
CC(=O)NCCNC(=O)CN[C@@H](C)[C@H](C)n1cc(C)cn1	69516616	XFXNUEYYYWRHJW-RYUDHWBXSA-N	295.387	-0.017	0	40	CBAB	
O=C(CN1CCC[C@@H](Cn2cncn2)C1)N1CCNC1=O	72253236	NVHORBQICODSEJ-LLVKDONJSA-N	292.343	-0.458	0	40	CBAB	
NS(=O)(=O)N1CCC[C@@H](C(=O)NCC2CC2)C1	79273085	KOIIPTCAXAOMLR-SECBINFHSA-N	261.347	-0.572	0	40	CBAB	
CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2S(C)(=O)=O)O1	96187236	WPYTWDPPIRRRHF-OPRDCNLKSA-N	276.358	-0.344	0	40	CBAB	
CN(C)C(=O)CN1C(=O)[C@H]2CCC(=O)C[C@@H]2C1=O	100054462	WOLLSSAKNQPPLF-IUCAKERBSA-N	252.270	-0.571	0	40	CBAB	
Cc1[nH]c2nc(N3C(=O)CCC3=O)nn2c(=O)c1C	101823587	BRDXEWYWOYUFDG-UHFFFAOYSA-N	261.241	-0.312	0	40	CBAB	
CCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	180651	JSOBCAWFIVKGQO-UHFFFAOYSA-N	279.300	-0.720	0	40	CBAB	
CSc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	1319200	ZDRFDHHANOYUTE-YRCUVVFSSA-N	298.324	-0.840	0	40	CBAB	
NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC1=O	1578630	NUYHTXOPSQBZKC-UWVGGRQHSA-N	256.350	-0.772	0	40	CBAB	
CN(C)CCCNC(=O)C(=O)NC[C@@H]1CCCO1	4476521	NLVZVQZDSFXTLS-JTQLQIEISA-N	257.334	-0.651	0	40	CBAB	
CSCC[C@@H](NC(C)=O)C(=O)N[C@@H](C)C(N)=O	4902341	JBZDXPKQUXLRNK-POYBYMJQSA-N	261.347	-0.766	0	40	CBAB	
CCCCNC(=O)NS(=O)(=O)[C@H]1CCS(=O)(=O)C1	5298202	SGVIRVKXCOHOLF-QMMMGPOBSA-N	298.386	-0.397	0	40	CBAB	
COc1cc(C(=O)NC[C@H](O)CO)cc(OC)c1OC	6641371	YHRFMOZFYFNGGS-VIFPVBQESA-N	285.296	-0.205	0	40	CBAB	
Cc1cc(=O)n2nc(CC(=O)NCc3cccnc3)nc2[nH]1	9060964	HGTPNJCDJSFAAG-UHFFFAOYSA-N	298.306	-0.020	0	40	CBAB	
Cn1nc(NCCc2ccco2)c(=O)n(C)c1=O	9747821	JVKDMLNTNHPMNL-UHFFFAOYSA-N	250.258	-0.273	0	40	CBAB	
CN1CCN(NC(=O)C(=O)NCCc2ccccc2)CC1	9994035	AWRYTLGKTIHLAC-UHFFFAOYSA-N	290.367	-0.376	0	40	CBAB	
CNS(=O)(=O)c1cc(C(=O)N2CCOCC2)n(C)c1	25316441	FZUQXZHEIIYXFH-UHFFFAOYSA-N	287.341	-0.594	0	40	CBAB	
COCCN1C[C@@H](C(=O)N2CCC[C@H]2C(=O)O)CC1=O	33442072	RWQSMRHEJGPGDN-UWVGGRQHSA-N	284.312	-0.443	0	40	CBAB	
Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C)CC1	36077003	IVKDKZHQNRRRDA-UHFFFAOYSA-N	258.347	-0.037	0	40	CBAB	
O=C(CN1CCCNC1=O)N1CCC[C@H](n2cncn2)C1	75602539	GRHSGWZSGKICBB-NSHDSACASA-N	292.343	-0.143	0	40	CBAB	
CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](O)CC(=O)O	75629688	ZMUMAEIDTULRJZ-FSPLSTOPSA-N	263.246	-0.200	0	40	CBAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)c3cnco3)C[C@@H]21	257296232	RBVLWGZTUJUAFR-DTWKUNHWSA-N	265.269	-0.254	0	40	CBAB	
CNC[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O	585291364	OFQRPAUWEPBEOB-NEPJUHHUSA-N	286.353	-0.998	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)/C=C/c2cnc[nH]2)[C@@H]1O	643586316	YTBBLUAPICVRDH-VOWZWXKWSA-N	281.312	-0.344	0	40	CBAB	
Cn1nc(-c2cccnc2)nc2c(=O)n(C)c(=O)nc1-2	267654	MRMHYQXWTYCMFU-UHFFFAOYSA-N	270.252	-0.564	0	40	CBAB	
COc1cc(CNn2cnnc2)ccc1OCC(N)=O	576226	VFMORHOZZIANLS-UHFFFAOYSA-N	277.284	-0.106	0	40	CBAB	
CC(=O)N1CN(C(C)=O)CN(C(C)=O)CN(C(C)=O)C1	1427941	YRXAGMCNKRPUKD-UHFFFAOYSA-N	284.316	-0.776	0	40	CBAB	
O=C(O)c1ccc(S(=O)(=O)N2CCNCC2)cc1	4219050	CQNOYCKJLKZRKY-UHFFFAOYSA-N	270.310	-0.021	0	40	CBAB	in-vitro
O=C1[C@H]2[C@@H]3C[C@H]([C@@H]2C(=O)N1c1ccc(O)cc1)[C@H](O)[C@@H]3O	6242152	RUZJHGZWQGZKNT-JOGIVDDZSA-N	289.287	-0.131	0	40	CBAB	
CC[C@H](CO)NC(=O)c1c(O)nc2ccccn2c1=O	9830206	AYZBRTLSFIOTOM-MRVPVSSYSA-N	277.280	-0.099	0	40	CBAB	
CCOC(=O)C(=O)NCc1nnnn1-c1ccc(F)cc1	10594467	ORVXSUQHTJFFDW-UHFFFAOYSA-N	293.258	-0.019	0	40	CBAB	
NS(=O)(=O)c1ccc2c(c1)C(=O)N[C@@H](CF)C2	19616249	VGSMRXDVYKBUOH-SSDOTTSWSA-N	258.274	-0.042	0	40	CBAB	
CCN(C)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1	37079227	BAZSRCTUCOTZOR-UHFFFAOYSA-N	278.355	-0.026	0	40	CBAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cccc[n+]1[O-]	44959284	INRHTUYBSVOYMZ-QMMMGPOBSA-N	256.283	-0.763	0	40	CBAB	
O=C1CC[C@H](C(=O)N2CCN(c3ncccn3)CC2)CN1	47726289	GRACTNGAIKLSAJ-NSHDSACASA-N	289.339	-0.349	0	40	CBAB	
CCOC(=O)CN(CC(=O)NC(N)=O)CC(C)C	49392552	HLPBKHHXPKROMB-UHFFFAOYSA-N	259.306	-0.298	0	40	CBAB	
CCS(=O)(=O)N1CCN(C(=O)c2cnns2)CC1	52053139	SRMPYPFZKNYAKD-UHFFFAOYSA-N	290.370	-0.354	0	40	CBAB	
NS(=O)(=O)CCCN1CCCC[C@@H]1Cn1cncn1	71876455	ZSCYVRFPUWUNLG-LLVKDONJSA-N	287.389	-0.189	0	40	CBAB	
Cn1cc(C(=O)Cn2cc(Cl)c(=O)[nH]c2=O)cn1	84317335	QGXLWVANBRVAHC-UHFFFAOYSA-N	268.660	-0.194	0	40	CBAB	
CS(=O)(=O)[C@H]1CCN(S(=O)(=O)c2cccnc2)C1	96025288	ISLNEORJFSEVRK-JTQLQIEISA-N	290.366	-0.111	0	40	CBAB	
C[C@@](O)(CNC(=O)Cn1cnnn1)c1ccc(F)cc1F	96444442	AEECQMRMZYGYEG-GFCCVEGCSA-N	297.265	-0.025	0	40	CBAB	
COCCN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	100001862	WXTPPDPYUDOHOC-APOZVJGGSA-N	253.254	-0.501	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)c2cnc(C3CC3)nc2)C[C@H]1O	257329574	XKNMAXJMJULGBI-VXGBXAGGSA-N	290.323	-0.325	0	40	CBAB	
CN1C[C@@H](CO)CC12CN(Cc1cnn(C)c1)C2	585093849	JMDSLGCZLRXWNK-NSHDSACASA-N	250.346	-0.082	0	40	CBAB	
CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)C3(F)CC3)C[C@H]12	1565544710	QXSMCBOPRAVTMF-JGVFFNPUSA-N	269.276	-0.210	0	40	CBAB	
CCOC(=O)C(C(=O)OCC)N1C(=O)CCC1=O	2027653	AELBBOBSSPLQKE-UHFFFAOYSA-N	257.242	-0.370	0	40	CBAB	
CCOc1ccc2c(c1)[n+]([O-])c(C(=O)OC)c(O)[n+]2[O-]	2325176	URCWFXMADBRCOT-UHFFFAOYSA-N	280.236	-0.003	0	40	CBAB	
NC(=O)c1ccsc1NC(=O)CN1C(=O)CCC1=O	4281514	MQGCVEBBWSIEQT-UHFFFAOYSA-N	281.293	-0.066	0	40	CBAB	
O=C(COn1nnc2ccccc21)N1CCOCC1	9909791	STAKDZGXESYLJK-UHFFFAOYSA-N	262.269	-0.281	0	40	CBAB	
NC(=O)C(NC(=O)Cc1ccc(Cl)cc1)C(N)=O	12909286	QMAXKWRHUQVNRE-UHFFFAOYSA-N	269.688	-0.662	0	40	CBAB	
CCCCN[C@@H]1CS(=O)(=O)C[C@@H]1NCC(=O)O	22035721	WGJQZZMFAUUWBD-BDAKNGLRSA-N	264.347	-0.784	0	40	CBAB	
Cc1ccc(C(=O)N2CCNC(=O)C2)cc1S(C)(=O)=O	44959837	QGWMRVKWOGCUGY-UHFFFAOYSA-N	296.348	-0.029	0	40	CBAB	
COCCNC(=O)C(=O)NC[C@@H](O)c1ccc(C)o1	49026890	QOHWXLSFXPLYOD-SECBINFHSA-N	270.285	-0.500	0	40	CBAB	
NC[C@@H](C(=O)N1CCS(=O)(=O)CC1)c1ccccc1	61611499	OXQARJSWWQNTAW-GFCCVEGCSA-N	282.365	-0.014	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)Cn2ccccc2=O)CC1	71881055	BTPQXQKNNMSJBJ-CYBMUJFWSA-N	293.367	-0.237	0	40	CBAB	
CC(C)n1cc(S(=O)(=O)NCC(=O)N(C)C)cn1	72239175	VSMFGIYQVUKZMA-UHFFFAOYSA-N	274.346	-0.170	0	40	CBAB	
COC[C@@H](O)CN1CCN(CC(=O)NC2CCCC2)CC1	72406273	JXRIFSIZWPIGGI-AWEZNQCLSA-N	299.415	-0.330	0	40	CBAB	
CNC(=O)[C@@H]1CNCCN1C(=O)Cc1ccccc1F	89084843	KIBCFTOEBZNADI-LBPRGKRZSA-N	279.315	-0.085	0	40	CBAB	
CN1CCN(C(=O)COC2CCNCC2)C(C)(C)C1=O	94866064	KNSUSVQEOGSZOI-UHFFFAOYSA-N	283.372	-0.166	0	40	CBAB	
O=C(NC[C@H]1Cn2nncc2CO1)N1CCOCC1	96069260	JDPLKHUNYGPANA-JTQLQIEISA-N	267.289	-0.781	0	40	CBAB	
C[C@H](O)C[C@H]1CCCN1CCNS(C)(=O)=O	97020852	UYVLPBUEOQTRGA-VHSXEESVSA-N	250.364	-0.229	0	40	CBAB	
Cc1nonc1C(=O)[C@H]1[C@H]2C(=O)[C@@H]3OC[C@H](O3)[C@H]21	100239582	HSBUKHMBCOZJGR-PWLNLMJCSA-N	250.210	-0.253	0	40	CBAB	
NC(=O)c1cnn2c(C3CCN(CCO)CC3)ccnc12	257225776	FHTAPFQAHGYLIV-UHFFFAOYSA-N	289.339	0.000	0	40	CBAB	
CN1CCN(C(=O)c2nccn2C)[C@H](C(=O)N(C)C)C1	257233577	GPUCSOLWRVJPMR-JTQLQIEISA-N	279.344	-0.736	0	40	CBAB	
CN(C)C[C@]1(O)CCN(C(=O)[C@@H]2CCCN(C)C2)C1	257246453	IUEUEUMEZGRCCJ-TZMCWYRMSA-N	269.389	-0.147	0	40	CBAB	
C[C@@]1(C(=O)NCCN2CCCC2=O)CNCCO1	257285980	PJQAAMVULZPUHQ-LBPRGKRZSA-N	255.318	-0.897	0	40	CBAB	
COc1nc(CNC(=O)C(C)C)nc(N2CCOCC2)n1	575604360	XKPMPMFCEQBGJT-UHFFFAOYSA-N	295.343	-0.011	0	40	CBAB	
CCNC(=O)NC(=O)Cn1nnc2ccccc2c1=O	3617902	PBPUAQMAXICNFC-UHFFFAOYSA-N	275.268	-0.363	0	40	CBAB	
CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC	4247373	YFVRZOSVNNGZMG-UHFFFAOYSA-N	295.343	-0.084	0	40	CBAB	
NCCCO[C@H]1CO[C@@H]2[C@H]1OC[C@H]2OCCCN	4792212	XFDLDISETPZLMX-USZNOCQGSA-N	260.334	-0.748	0	40	CBAB	
O=C(O)[C@@H]1CC(=O)N(CCCN2CCOCC2)C1	4992691	JKSUFEIQXUHPSY-SNVBAGLBSA-N	256.302	-0.358	0	40	CBAB	
Cc1nn(C)cc1S(=O)(=O)NCCCN(C)C	11923676	ABMSSIGXJPXAGA-UHFFFAOYSA-N	260.363	-0.041	0	40	CBAB	
C[C@@H]1CCCCN1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	12780958	CDNYCYNTWOCIGB-SECBINFHSA-N	294.355	-0.277	0	40	CBAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13	15919769	IUOYQEHMOHDDDU-JFIPXVDISA-N	251.238	-0.401	0	40	CBAB	
CNC(=O)CN1CCN([C@@H](C)C(=O)NC2CC2)CC1	22591139	PPRJBLCSTYFCGR-JTQLQIEISA-N	268.361	-0.983	0	40	CBAB	
O=C1C=C[C@@H](O)[C@@H]([C@H](O)[C@H](O)c2ccccc2)O1	35464723	AWCDBKHWVKLXEE-JHEVNIALSA-N	250.250	-0.077	0	40	CBAB	biogenic,in-vitro
O=C1CN(C(=O)C(=O)Nc2cc(Cl)ccc2O)CCN1	40285023	LWMVIYZHBRRDTH-UHFFFAOYSA-N	297.698	-0.058	0	40	CBAB	
CC(=O)NCCC(=O)N1CCN(CC(C)(C)O)CC1	70942836	JSOABFSJBUNQHN-UHFFFAOYSA-N	271.361	-0.572	0	40	CBAB	
NC(=O)CNC(=O)c1nnn(-c2ccc(F)cc2)n1	75163591	YQZKBWKJPPJRNE-UHFFFAOYSA-N	264.220	-0.984	0	40	CBAB	
O=C(NCC[C@H](O)C1CC1)C(=O)NCC(F)(F)F	77108532	NMSLZFDMQXEVJN-ZETCQYMHSA-N	268.235	-0.058	0	40	CBAB	
CCC(=O)Nc1nnc(S(=O)(=O)NC)s1	225359647	AHVBLSCGIGLWHD-UHFFFAOYSA-N	250.305	-0.205	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@@H](Oc2cccnn2)C1	225414915	RBVNXWJLUGFCOG-SNVBAGLBSA-N	264.285	-0.408	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CN(C2CCCCC2)C[C@H]1O	257258239	KSYAZQLGXGLYRR-GHMZBOCLSA-N	262.375	-0.087	0	40	CBAB	
CS(=O)(=O)N(CC(=O)NCCO)Cc1ccccc1	409097224	LTOCKKSPWWVWPP-UHFFFAOYSA-N	286.353	-0.443	0	40	CBAB	
CC(=O)N1CC2(C1)CN(C(=O)C(C)C)C[C@H]1C[C@@H](O)CN12	514289478	MAQGUBVROZKUNJ-CHWSQXEVSA-N	295.383	-0.479	0	40	CBAB	biogenic,in-vitro
COC[C@H]1CN(C)C2(C1)CN(C(=O)c1cc(O)ncn1)C2	585093993	XHHOKRHLACOQLA-SNVBAGLBSA-N	292.339	-0.025	0	40	CBAB	
O=C1CNC(=O)N1C1CN(c2ncncc2F)C1	1776001574	RMJIUWJTSADISR-UHFFFAOYSA-N	251.221	-0.644	0	40	CBAB	
OC[C@@H](O)[C@H](O)[C@H](O)c1cnn(Cc2ccccc2)n1	5774056	LFRIJEHIDUDBRU-UPJWGTAASA-N	279.296	-0.926	0	40	CBAB	
O=C(O)[C@H]1C(C2[C@H](C(=O)O)[C@@H]2C(=O)O)[C@H]1C(=O)O	5975830	JXLRTYFTKJPHKN-IUHIMVDQSA-N	258.182	-0.951	0	40	CBAB	
CCc1ncncc1C(=O)N[C@@H]1CCS(=O)(=O)C1	44367641	SPYJSCIOMAKXCX-MRVPVSSYSA-N	269.326	-0.044	0	40	CBAB	
C[C@@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)[C@H](C)CO1	48288841	CBWSVGPMAFRUOM-NXEZZACHSA-N	267.329	-0.307	0	40	CBAB	
O=C(O)CC[C@H]1CCCN(C(=O)Cn2cnnn2)C1	49842053	FLOXESKNLOMNSN-SECBINFHSA-N	267.289	-0.224	0	40	CBAB	
NS(=O)(=O)CCCNc1nccn(C2CC2)c1=O	61765992	YKRJHRKXEKWMKV-UHFFFAOYSA-N	272.330	-0.331	0	40	CBAB	
Cc1onc(N)c1S(=O)(=O)N1CCC(C(N)=O)CC1	72240886	BXDARIUKSIVOTD-UHFFFAOYSA-N	288.329	-0.549	0	40	CBAB	
COCC(=O)N1C[C@@H]2OCCN(CCN(C)C)[C@@H]2C1	96054313	FTNBUBYXEGVIQD-NEPJUHHUSA-N	271.361	-0.894	0	40	CBAB	
C[C@H]1CN(C[C@@H](O)CNCCn2cccn2)C[C@@H](C)O1	106908548	LWTSVNIDTUGSTA-MJBXVCDLSA-N	282.388	-0.057	0	40	CBAB	
O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccn1	217411560	BCWFUBFAEWHTJK-JGVFFNPUSA-N	253.283	-0.223	0	40	CBAB	
CNC(=O)[C@@H]1CN(Cc2cnccn2)CCN(C(C)=O)C1	257211995	CBLVQRJIZGIDSA-GFCCVEGCSA-N	291.355	-0.497	0	40	CBAB	
CC(C)(C)[C@H]1CNC(=O)[C@@H]1C(=O)NCCN1CCOCC1	606440703	SMNRGKXMBMGSAW-RYUDHWBXSA-N	297.399	-0.157	0	40	CBAB	
Cn1cc(C(=O)N2CCN(c3nccs3)C(=O)C2)nn1	1565522385	OISIGAHASVEYHX-UHFFFAOYSA-N	292.324	-0.239	0	40	CBAB	
CC(C)NC(=O)[C@@H]1CCc2c(C(=O)NCCO)ncn2C1	2055714815	SHZFEBDOIQTLAH-SNVBAGLBSA-N	294.355	-0.308	0	40	CBAB	
CS(=O)(=O)N1CC[C@@H]2CN(C(=O)[C@@H]3CCOC3)C[C@@H]21	2055772470	LNGZBFHNTJQNNZ-MXWKQRLJSA-N	288.369	-0.485	0	40	CBAB	
Nc1nonc1NC(=O)CO[C@@H]1CN2CCC1CC2	53410	SUCIGGNKFQOJQC-MRVPVSSYSA-N	267.289	-0.299	0	40	CBAB	
COC(=O)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13	4044901	OIOMJQJOJNSNNC-OAEYFNCWSA-N	265.265	-0.312	0	40	CBAB	
CC1(C)C[C@H](C(=O)N[C@@H](CO)[C@H](O)CO)C(C)(C)N1O	5454662	AMPRMQJPOQBXQE-KXUCPTDWSA-N	290.360	-0.915	0	40	CBAB	in-man
COc1ccccc1CN[C@@H]1CS(=O)(=O)C[C@@H]1O	13728881	LVPAWRPSQKUZGT-MNOVXSKESA-N	271.338	-0.057	0	40	CBAB	
O=S1(=O)C=C[C@@H](NC(=S)OCCOCCO)C1	40168494	PATBUAAQGGWDSK-MRVPVSSYSA-N	281.355	-0.803	0	40	CBAB	
C[C@@H]1CCCN(S(=O)(=O)NCCN2CCOCC2)C1	44910633	RBJYLTHNGABTPA-GFCCVEGCSA-N	291.417	-0.115	0	40	CBAB	
COC(=O)C1=NO[C@@H](C(=O)OCC(=O)NCC(C)C)C1	75607311	LGTKCZCJWRRUIO-SECBINFHSA-N	286.284	-0.380	0	40	CBAB	
CN(CCNS(C)(=O)=O)C(=O)[C@@H]1CCCO1	78694856	BPFGROVPSLIHIC-QMMMGPOBSA-N	250.320	-0.827	0	40	CBAB	
CN(C)C(=O)N1C[C@H]2CN(c3cnn(C)c3)C(=O)[C@H]2C1	96053677	IJROYUUQUPPWRA-ONGXEEELSA-N	277.328	-0.004	0	40	CBAB	
CNC(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCOCC2)C1	96253261	CGALMAWZGBASII-OUAUKWLOSA-N	283.328	-0.726	0	40	CBAB	
Cc1nn(C)c(C)c1[C@@H](C)NC(=O)C[C@H]1NC(=O)NC1=O	97985448	QZNILDRRYHYOND-HZGVNTEJSA-N	293.327	-0.188	0	40	CBAB	
COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C(=O)O)cc1	218075357	FTFCFTFZQAOMAP-HOSYDEDBSA-N	285.321	-0.012	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1cccnc1	257240506	HTUFGXVEXPOFDP-NSHDSACASA-N	262.313	-0.416	0	40	CBAB	
CCO[C@H]1C[C@@H]1C(=O)N(C)CC(=O)N1CCOCC1	331948135	YNMIEPDPZJNYJO-QWRGUYRKSA-N	270.329	-0.271	0	40	CBAB	
COCc1cn([C@@H]2CCN(C(=O)N3CCNC3=O)C2)nn1	585149807	XXPBARDESXKRPY-SNVBAGLBSA-N	294.315	-0.184	0	40	CBAB	
Cn1nc(C(=O)N2CC(Nc3cnccn3)C2)ccc1=O	828150547	XRERHVWRSBBZQG-UHFFFAOYSA-N	286.295	-0.493	0	40	CBAB	
C[C@@H]1CN(C(=O)CCS(C)(=O)=O)C[C@]12CCNC2=O	2055713865	SOJFIEKASDGBQF-BXKDBHETSA-N	288.369	-0.594	0	40	CBAB	
O=C(N[C@H](CO)C(=O)O)c1cnc2ccccc2n1	1626850	LGAAZSQTJQTRJH-SNVBAGLBSA-N	261.237	-0.195	0	40	CBAB	in-vitro
O=C(C[C@@H](NCCO)C(=O)O)Nc1cccc(O)c1	2697493	MZHJYTYGHIDLJS-SNVBAGLBSA-N	268.269	-0.244	0	40	CBAB	
NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1O	4822620	WUGWUQVMPOHXKQ-DSYKOEDSSA-N	250.262	-0.984	0	40	CBAB	in-vitro
O=C1C=C[C@H](O)[C@H]([C@@H](O)[C@@H](O)c2ccccc2)O1	15262730	AWCDBKHWVKLXEE-XYJRDEOASA-N	250.250	-0.077	0	40	CBAB	biogenic,in-vitro
COCCN1C[C@H](C(=O)N2CCC[C@H]2C(=O)O)CC1=O	33442074	RWQSMRHEJGPGDN-ZJUUUORDSA-N	284.312	-0.443	0	40	CBAB	
O=C(CCNc1ccc2nnnn2n1)N1CCOCC1	40489902	HJRFWKPZGNZRBL-UHFFFAOYSA-N	277.288	-0.820	0	40	CBAB	
CCN(CC(=O)NC)S(=O)(=O)c1cnn(C)c1	40528127	OJCGVFCZPYVCJN-UHFFFAOYSA-N	260.319	-0.823	0	40	CBAB	
COC(=O)[C@@H](C)CN(C)C(=O)c1nccnc1N	57309613	FJVXTVKGWHSNAN-ZETCQYMHSA-N	252.274	-0.060	0	40	CBAB	
NC(=O)c1ccc(CN(C2CC2)S(N)(=O)=O)cc1	65444048	DBMKIQZQLJRVHR-UHFFFAOYSA-N	269.326	-0.047	0	40	CBAB	
CC1(C)OC[C@H](CNC(=O)N[C@@H]2CCS(=O)(=O)C2)O1	95444206	BXUXSFNCNBMRTM-BDAKNGLRSA-N	292.357	-0.376	0	40	CBAB	
O=S1(=O)C[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](O)C1	111939131	CSTGVDVUBXIYPA-ZJUUUORDSA-N	291.350	-0.877	0	40	CBAB	
Oc1nc([C@@H]2CNC[C@@H](O)[C@H]2O)nc2ccccc12	253536616	YNKSWQKXYOKZKT-IEBDPFPHSA-N	261.281	-0.256	0	40	CBAB	
O=C(O)CNC(=O)CNS(=O)(=O)Cc1ccccc1	1593780	LVJSTJISODAEKL-UHFFFAOYSA-N	286.309	-0.693	0	40	CBAB	
CCCCNC(=O)[C@]12NC=NN=C1N(C)C(=O)N2C	2115161	QLGGUVFQJMCPDT-NSHDSACASA-N	266.305	-0.459	0	40	CBAB	biogenic
Nc1nc2[nH]c(I)nc2c(=O)[nH]1	4878369	SXGFECRAKVVEJT-UHFFFAOYSA-N	277.025	-0.167	0	40	CBAB	in-vivo
COc1cccc(CNC(=O)C(=O)NCCO)c1	9991323	GGGLOFVXEJJXCM-UHFFFAOYSA-N	252.270	-0.580	0	40	CBAB	
Cc1cnc(C(=O)OCc2nc(N)nc(N(C)C)n2)cn1	10391800	KAMPIDFXKAEOMZ-UHFFFAOYSA-N	289.299	-0.025	0	40	CBAB	
CNC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	16730331	XSTIYRNADMQLNI-UHFFFAOYSA-N	297.336	-0.833	0	40	CBAB	
CCn1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)n1	27971219	INAHRLDTKWMBHP-UHFFFAOYSA-N	277.284	-0.447	0	40	CBAB	
CC(C)(C)NC(=O)CN1CCN(S(C)(=O)=O)CC1	35343863	ACJVFFRSLFQDFZ-UHFFFAOYSA-N	277.390	-0.522	0	40	CBAB	
CN(CC(=O)N(C[C@H]1CCOC1)C1CC1)S(C)(=O)=O	40534583	RRDLESNDGVSPAP-SNVBAGLBSA-N	290.385	-0.095	0	40	CBAB	
O=C([C@H]1CCS(=O)(=O)C1)N1CCC[C@H](n2cncn2)C1	72272197	FEVDPGMJABPQJK-QWRGUYRKSA-N	298.368	-0.124	0	40	CBAB	
CC1(C)[C@@H](C(=O)NCCN2CCOCC2)[C@H]1C(=O)O	72406478	RIKKLPDKTQJXPU-ZJUUUORDSA-N	270.329	-0.208	0	40	CBAB	
Cc1ncsc1C(=O)N[C@H]1CCC(=O)NC1=O	82270190	RUBPIBKRGGQQMT-LURJTMIESA-N	253.283	-0.013	0	40	CBAB	
CC(C)C[C@H](CNC(=O)[C@H]1CNC(=O)N1)N1CCOCC1	89802496	UGVQFUNWZOQAKU-VXGBXAGGSA-N	298.387	-0.469	0	40	CBAB	
CN1C(=O)CO[C@H]2CN(C(=O)CCc3ccnn3C)C[C@@H]21	257252489	JUZFMHBBORLYOA-RYUDHWBXSA-N	292.339	-0.579	0	40	CBAB	
CO[C@@H]1c2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]21	257272716	NDNFMXPXFRYRTD-FAYOZSNISA-N	282.292	-0.178	0	40	CBAB	
CSCC[C@@H](O)CNS(=O)(=O)c1cnn(C)c1	1775967290	LBRCZMBOKILDQS-MRVPVSSYSA-N	279.387	-0.188	0	40	CBAB	
NC[C@H](O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2	1295530	ZZFPBRBQJJWPDK-UTUOFQBUSA-N	263.341	-0.413	0	40	CBAB	biogenic
CNS(=O)(=O)c1ccc(C(=O)NCc2ccnn2C)o1	24650616	ANJGWCVADFTPJU-UHFFFAOYSA-N	298.324	-0.149	0	40	CBAB	
CC(C)[C@@H](NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C(=O)O	40591348	KAVMUJXRPAUOCH-RKDXNWHRSA-N	292.357	-0.076	0	40	CBAB	
OC[C@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@H]1O	80121649	NKGPJODWTZCHGF-GAWUUDPSSA-N	284.297	-0.900	0	40	CBAB	
CC(CO)(CO)NC(=O)c1cnn2c1OCCC2	90583757	YLIIIZHLCBBQFO-UHFFFAOYSA-N	255.274	-0.861	0	40	CBAB	
CCS(=O)(=O)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1	96054446	XQNHMYPVPZLEAJ-MNOVXSKESA-N	298.368	-0.284	0	40	CBAB	
COC(=O)[C@@H]1CN(C(=O)C(C)(C)S(C)(=O)=O)CCO1	96516779	MVADIJGJPIGAKN-QMMMGPOBSA-N	293.341	-0.790	0	40	CBAB	
Cn1cnnc1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	252510533	ZNCYQEJHALVEGQ-UHFFFAOYSA-N	298.368	-0.010	0	40	CBAB	
CNC(=O)O[C@](C(N)=O)(C(=O)OC)c1ccccc1	255190431	XEMDVYCNQOLCPV-GFCCVEGCSA-N	266.253	-0.104	0	40	CBAB	
CC(=O)N[C@H]1CCN(Cc2ncc[nH]2)CC[C@@H]1O	257209789	BRWZCLTZGFFPQT-QWRGUYRKSA-N	252.318	-0.129	0	40	CBAB	
CC(=O)N[C@H]1CO[C@@H](CN2CCC(C)CC2)[C@@H]1O	514289665	YACLWPBISPEAQS-RWMBFGLXSA-N	256.346	-0.017	0	40	CBAB	biogenic,in-vitro
CN(C)S(=O)(=O)N1C[C@@H]2CN(C3CC3)C[C@H]2C1	585383530	JZKMMAZXWKYNHW-UWVGGRQHSA-N	259.375	-0.181	0	40	CBAB	
CN(C(=O)COCC(=O)O)[C@@H]1CC[S@@](=N)(=O)C1	725351517	NANMSRYAJZDTNQ-IWEMQMMOSA-N	264.303	-0.635	0	40	CBAB	
O[C@H]1COC[C@]2(CCC[C@H](n3ccnn3)[C@H]2O)C[C@H]1O	1547139902	ZMFJGSGVSWABJQ-OFTGVCEQSA-N	283.328	-0.508	0	40	CBAB	
CCOC(=O)[C@@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	15107413	HYRISXJXPAFJIK-SSDOTTSWSA-N	280.284	-0.442	0	40	CBAB	
CNC(=O)c1ccc(N2CCN(CCO)CC2)nc1	19815499	MQWLNYSXEWATPZ-UHFFFAOYSA-N	264.329	-0.445	0	40	CBAB	
O=C(N[C@@H]1C=CS(=O)(=O)C1)OCCOCCO	40168490	QHGGQEBUSJWMGD-MRVPVSSYSA-N	265.287	-0.968	0	40	CBAB	
C[C@@](NC(=O)Cn1cnnn1)(C(=O)O)c1ccccc1	52878678	GNNIORRJYLHFKP-LBPRGKRZSA-N	275.268	-0.211	0	40	CBAB	
COC[C@@H](C)NC(=O)N1CCN(S(C)(=O)=O)CC1	65440970	SCAJPPHTISQGFC-SECBINFHSA-N	279.362	-0.692	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)N[C@H]2CN(C)C[C@H]2C)CCO1	78898997	QDJRMAKKOVVYMV-MXWKQRLJSA-N	277.390	-0.508	0	40	CBAB	
O=C1NC[C@@H](C(=O)NCCc2nnc3n2CCCCC3)N1	89819292	KEJGHPFXMHATOM-VIFPVBQESA-N	292.343	-0.655	0	40	CBAB	
O=C1NC[C@@H](C(=O)N[C@@H]2COc3ccccc3C2)N1	89857895	DGFBPPMYRSQCOK-UWVGGRQHSA-N	261.281	-0.212	0	40	CBAB	
COC[C@H]1CN(S(=O)(=O)N(C)C)Cc2cnn(C)c21	96198237	YPNHOPBETABSJO-SNVBAGLBSA-N	288.373	-0.228	0	40	CBAB	
Cn1ccnc1C(=O)NCCNC(=O)c1nccn1C	96421353	SVAYWEOHAPXNBJ-UHFFFAOYSA-N	276.300	-0.687	0	40	CBAB	
NC(C(=O)O)(C(=O)O)C(=O)OCc1ccccc1	96662718	YSFBYEOLMBUZHL-UHFFFAOYSA-N	253.210	-0.404	0	40	CBAB	
CN(C)CCNc1c(N2CCN(C)CC2)c(=O)c1=O	101677319	WCCMHVFAVRTUIJ-UHFFFAOYSA-N	266.345	-0.992	0	40	CBAB	
Oc1nc([C@@H]2CNC[C@H](O)[C@@H]2O)nc2ccccc12	253536614	YNKSWQKXYOKZKT-DVVUODLYSA-N	261.281	-0.256	0	40	CBAB	
C1COC[C@H](C[C@H]2CO[C@@H](CN3CCOCC3)CO2)N1	253572753	QOHHEOYTCNVVBG-IHRRRGAJSA-N	286.372	-0.519	0	40	CBAB	
Cn1cnc(CN2C[C@@H](O)[C@H](NC(=O)c3cc[nH]n3)C2)c1	257203256	APGFOFDYABLBGI-VXGBXAGGSA-N	290.327	-0.882	0	40	CBAB	
Nc1ncc2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1	1621617	KGCFUCMAUQBXMT-XLPZGREQSA-N	251.246	-0.951	0	40	CBAB	
N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC(=O)O	2566279	CMAQTHNYOAJTHQ-JTQLQIEISA-N	252.270	-0.147	0	40	CBAB	
O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCOCC1	8251127	UXOOCLGYWRPUFR-UHFFFAOYSA-N	289.295	-0.712	0	40	CBAB	
Cc1c([C@@H]2C[C@@H](C(=O)O)N(C)S(=O)(=O)N2)cnn1C	13997858	RONGMSYBKRMTSR-IUCAKERBSA-N	288.329	-0.607	0	40	CBAB	
OC[C@H](O)[C@H](O)[C@@H](O)c1cnn(Cc2ccccc2)n1	16487708	LFRIJEHIDUDBRU-AVGNSLFASA-N	279.296	-0.926	0	40	CBAB	
O=C(NCCNC(=O)[C@H]1CCCO1)[C@@H]1CCCO1	17722834	JHXDDBLEZRVTJW-AOOOYVTPSA-N	256.302	-0.423	0	40	CBAB	
NC[C@]1(O)C2CN3CCN(C2)CC1(c1ccccc1)C3	22034951	NVWYIFXXNZSWJO-GPANFISMSA-N	273.380	-0.125	0	40	CBAB	
CS(=O)(=O)N1CCC(C(=O)Nc2nc[nH]n2)CC1	23141072	WGPUGAMCNASTLY-UHFFFAOYSA-N	273.318	-0.585	0	40	CBAB	
O=C(CNS(=O)(=O)c1ccccc1)NCCO	35101008	DDKDNWIGPORKCI-UHFFFAOYSA-N	258.299	-0.927	0	40	CBAB	
C[C@@H](CN1CCOCC1)NC(=O)c1nccnc1N	44943311	VWORPXSGFBOCRR-VIFPVBQESA-N	265.317	-0.491	0	40	CBAB	
CN1N=C(C(=O)N[C@@H]2CCc3nccn3C2)CCC1=O	65466501	WHVDDGDRSRCGNE-SECBINFHSA-N	275.312	-0.078	0	40	CBAB	
CC(=O)NCCn1nnn(-c2cccs2)c1=O	72398379	MQRYGXYXQMDVOI-UHFFFAOYSA-N	253.287	-0.373	0	40	CBAB	
COC(=O)CNC(=O)CCCn1c(C)cc(O)cc1=O	96114329	BCTGVUKYMKZRFR-UHFFFAOYSA-N	282.296	-0.068	0	40	CBAB	biogenic
O=C(NC[C@]1(O)CNCCOC1)c1ccccn1	257281905	ORKIPRAQZJZBLT-GFCCVEGCSA-N	251.286	-0.838	0	40	CBAB	
CNS(=O)(=O)C[C@H]1CCCN1Cc1ccn(C)n1	332609011	BLGXBFDUSUSBSA-LLVKDONJSA-N	272.374	-0.066	0	40	CBAB	
NC(=O)CN1CCO[C@@](CO)(Cc2cccc(F)c2)C1	585275233	AVQAEFJXTOOKGC-AWEZNQCLSA-N	282.315	-0.083	0	40	CBAB	
CC[C@H](C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	182557	FBRTVNGAUHJHTL-QMMMGPOBSA-N	293.327	-0.652	0	40	CBAB	biogenic
COCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O	2028052	GMXUANDJYZKPIU-KEPMVKOISA-N	267.281	-0.111	0	40	CBAB	biogenic,in-vitro
Nc1cc(S(=O)(=O)CCOS(=O)(=O)O)ccc1O	2540000	SLLSIPBBZZFAKY-UHFFFAOYSA-N	297.310	-0.433	0	40	CBAB	
CC(C)CNS(=O)(=O)[C@H]1CCS(=O)(=O)C1	5012171	WJBVSHWHCVOBJJ-QMMMGPOBSA-N	255.361	-0.251	0	40	CBAB	
CCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)[nH]c1=O	5541402	XYMMVIVREVUTSP-FPLPWBNLSA-N	282.252	-0.496	0	40	CBAB	
C[C@@H](OC(=O)CN1C(=O)CNC1=O)C(=O)NC1CCCC1	7779720	OLLCNHZWDYRASG-MRVPVSSYSA-N	297.311	-0.471	0	40	CBAB	
CC(=O)O[C@@H](CO[N+](=O)[O-])[C@H](CO[N+](=O)[O-])OC(C)=O	9358522	VDHBKMRVRUFBRO-YUMQZZPRSA-N	296.188	-0.734	0	40	CBAB	
COC(=O)/C=C(C(=O)OC)/C(=C/C(=O)OC)C(=O)OC	12560451	BINZDSNUUKBGBJ-SFECMWDFSA-N	286.236	-0.469	0	40	CBAB	
C[C@@H](C(=O)NC(=O)NC1CC1)N1CCC[C@@H](O)C1	25316695	YONAUZKDQVTTJY-WCBMZHEXSA-N	255.318	-0.180	0	40	CBAB	
CN(C)CCNC(=O)[C@H]1CCCN(C(=O)c2cc[nH]n2)C1	35170219	SIZDNKIWBIFCOV-NSHDSACASA-N	293.371	-0.060	0	40	CBAB	
CC[C@@H](C)N(CC(=O)O)C(=O)CN1C(=O)CNC1=O	37590552	URSFBDBASUKRMW-SSDOTTSWSA-N	271.273	-0.750	0	40	CBAB	
Cn1cc(/C=C/C(=O)NCCS(C)(=O)=O)cn1	48937657	JKLHKGUKEGBANW-ONEGZZNKSA-N	257.315	-0.406	0	40	CBAB	
COCCN1CCC(CNC(=O)CNC(N)=O)CC1	89414259	XJFAUXLRXCLKRE-UHFFFAOYSA-N	272.349	-0.871	0	40	CBAB	
C[C@H]1NCCC[C@@H]1NS(=O)(=O)c1cnn(C)c1	91496830	VADUJWIKOHRIHC-SCZZXKLOSA-N	258.347	-0.161	0	40	CBAB	
CN(C)CCN1C[C@@H]2CN(C(=O)[C@H]3CCOC3)C[C@@H]2C1=O	96244965	PQOYPMDJHFMUAU-XQQFMLRXSA-N	295.383	-0.499	0	40	CBAB	
CCOC(=O)C1(C(=O)OCC)C[C@@H]1S(C)(=O)=O	217956966	HAJREURJAJNPPV-ZETCQYMHSA-N	264.299	-0.084	0	40	CBAB	
CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)COC)C2	306126279	DRHDPDHTVRCXIA-SNVBAGLBSA-N	291.369	-0.315	0	40	CBAB	
OC[C@H]1C[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	584578235	KRMNWFITIOUYPC-OLOXDWRXSA-N	298.335	-0.585	0	40	CBAB	
NC(=O)NC(=O)COC(=O)[C@H]1COc2ccccc2O1	3329111	ZFDWWEMYILWACS-SECBINFHSA-N	280.236	-0.436	0	40	CBAB	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1C(F)(F)F	4245721	VSQQQLOSPVPRAZ-DSYKOEDSSA-N	296.201	-0.804	0	40	CBAB	
O[C@@H]1CO[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O	4964106	BPIINOQXEGAJIX-CRKDRTNXSA-N	284.297	-0.900	0	40	CBAB	
Nc1ncnc2c1nc(Cl)n2[C@H]1C[C@H](O)[C@@H](CO)O1	17128985	CHQZLVMNWNFWCR-KVQBGUIXSA-N	285.691	-0.297	0	40	CBAB	
Cc1nc2ccccc2c2nn(CC(N)=O)c(=O)n12	19286630	MEQOYAWVIUVOKH-UHFFFAOYSA-N	257.253	-0.162	0	40	CBAB	
NS(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1	20284999	UEFOOXBQBNWTDR-UHFFFAOYSA-N	258.255	-0.852	0	40	CBAB	in-vitro
Cc1nc(N2CCN(CCO)CC2)[nH]c(=O)c1C	24252083	WRXMCBSXZOGIPO-UHFFFAOYSA-N	252.318	-0.499	0	40	CBAB	
Cc1ccc(NC(=O)Cn2ccc(=O)n(C)c2=O)nc1	32914204	MFDKLYWBOCASFG-UHFFFAOYSA-N	274.280	-0.111	0	40	CBAB	
O=C(O)c1ccc(S(=O)(=O)N(CCO)CCO)cc1	37493601	YUOWJTOMCDQVCH-UHFFFAOYSA-N	289.309	-0.640	0	40	CBAB	
Cc1noc(CN2CCC[C@H](NS(C)(=O)=O)C2)n1	41622460	KCRWAJZFSFLYPZ-VIFPVBQESA-N	274.346	-0.108	0	40	CBAB	
CCOC(=O)c1cnc(N2CCNC(=O)C2)nc1C	72220992	SSCZAZDUSPTCBO-UHFFFAOYSA-N	264.285	-0.102	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CCN3CCC[C@@H]3C2)c1	72277697	YAVFHKVWBPXTRU-SNVBAGLBSA-N	270.358	-0.111	0	40	CBAB	
CNC(=O)[C@H]1CN(CC(N)=O)CCN1Cc1ccccc1	72367843	BKRJWVVEMHADRY-CYBMUJFWSA-N	290.367	-0.596	0	40	CBAB	
CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)CS(C)(=O)=O	96041322	JJIBYWGYBIUOCV-NHCYSSNCSA-N	291.369	-0.174	0	40	CBAB	
CCCNC(=O)CN1CCN([C@H](CC)CO)CC1	96441653	QTHYMLCVCVSLPX-GFCCVEGCSA-N	257.378	-0.099	0	40	CBAB	
Cc1ccc(NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1	100730549	UGWBOGBIRYZHIX-JHJVBQTASA-N	269.297	-0.949	0	40	CBAB	
O=C(O)CNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	102653863	IKFSOFKOJBJPCY-OCAPTIKFSA-N	268.269	-0.638	0	40	CBAB	
COc1nccn2c(CNC(=O)c3cn(C)nn3)nnc12	238901644	ROCRUAMGSSUALU-UHFFFAOYSA-N	288.271	-0.809	0	40	CBAB	
O=C(Nc1cnc(O)nc1O)N[C@@H]1CCS(=O)(=O)C1	575422888	XMSPKTPZOJZOQU-RXMQYKEDSA-N	288.285	-0.804	0	40	CBAB	
CCOC(=O)[C@H](C)n1cnc2c1c(=O)[nH]c(=O)n2C	40451	OGLIATBUNONCSB-LURJTMIESA-N	266.257	-0.453	0	40	CBAB	
CCOc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1	5353141	AQRYUWBBKDNOHV-CSMHCCOUSA-N	295.299	-0.552	0	40	CBAB	
Cc1c([C@H]2C[C@@H](C(=O)O)N(C)S(=O)(=O)N2)cnn1C	35360893	RONGMSYBKRMTSR-BDAKNGLRSA-N	288.329	-0.607	0	40	CBAB	
CN1CC[C@@H](C(=O)NCCc2cnn(C)c2)CC1=O	48607306	MWDBBXZXFGXQCJ-LLVKDONJSA-N	264.329	-0.053	0	40	CBAB	
Cn1ncc2c(O)nc(CN3CCN(CCO)CC3)nc21	65408921	NDXRYLARPCSYNC-UHFFFAOYSA-N	292.343	-0.821	0	40	CBAB	
Cc1cccc(NC(=O)CN(C)[C@@H](C)C(=O)NC(N)=O)n1	65607196	LIJKBBVAXHZDFU-VIFPVBQESA-N	293.327	-0.156	0	40	CBAB	
COCCN(CCOC)C(=O)C1CN(C(C)=O)C1	70813190	VFWZEMFDKWUNGA-UHFFFAOYSA-N	258.318	-0.414	0	40	CBAB	
CO[C@H]1CNC[C@H]1NS(=O)(=O)CCOC(C)C	93666769	NQQFMDQJXRLGAS-ZJUUUORDSA-N	266.363	-0.682	0	40	CBAB	
COCc1nn(CCCN2CCOC2=O)c(=O)o1	95413953	AHSHCCGVCBCIGU-UHFFFAOYSA-N	257.246	-0.175	0	40	CBAB	
O=C(CO)N1CCCn2nnc(Cn3cccn3)c2C1	96259621	IFXKZRBXCDZCHL-UHFFFAOYSA-N	276.300	-0.753	0	40	CBAB	
C[C@@H]1CN(C)CCN1[C@H](C)C(=O)N1CCC[C@H](C(N)=O)C1	107580965	UQBHQIYZYPOEQY-UPJWGTAASA-N	296.415	-0.265	0	40	CBAB	
O=C(CC[C@@H]1CCCO1)NC[C@@H]1COC[C@@H](O)[C@H]1O	585285954	UTZRYAOYDOTSDY-XZUYRWCXSA-N	273.329	-0.570	0	40	CBAB	
CN1CCC[C@@H](NC(=O)N2CCO[C@@H](C(=O)O)C2)C1=O	626776129	HYXDVSLPVVDWKQ-RKDXNWHRSA-N	285.300	-0.898	0	40	CBAB	
CC(=O)N1CCOCCN(C(C)=O)CCOCC1	3896114	RWUAWXJRDSDWTC-UHFFFAOYSA-N	258.318	-0.270	0	40	CBAB	
C[C@@H]1Oc2ccc(S(=O)(=O)NCC(N)=O)cc2NC1=O	12417095	LZJUAHKHEOSEHI-LURJTMIESA-N	299.308	-0.830	0	40	CBAB	
COCCN1CCC(CNC(=O)C(=O)NC(C)C)CC1	23127359	ODZVESZRMISKDC-UHFFFAOYSA-N	285.388	-0.014	0	40	CBAB	
C[C@H](C(=O)NC(N)=O)n1nnc2ccccc2c1=O	27240521	ZCNTYAABGMFRKW-ZCFIWIBFSA-N	261.241	-0.453	0	40	CBAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)NC[C@H]1CCCO1	47594388	FQQUJEDQRXXAOS-VHSXEESVSA-N	276.358	-0.101	0	40	CBAB	
NC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1	52550773	QSVSYBBNHYBCTO-RKDXNWHRSA-N	274.342	-0.855	0	40	CBAB	
CN(C)S(=O)(=O)NCCCN1CCOCC1	58283484	PEPXDKBVDQIDHQ-UHFFFAOYSA-N	251.352	-0.895	0	40	CBAB	
NC(=O)Cn1nnc(C(=O)O)c1-c1ccc2c(c1)OCO2	62216545	LUHLBWCEVSGBDN-UHFFFAOYSA-N	290.235	-0.143	0	40	CBAB	
CNC(=O)NC(=O)[C@@H](C)N1CCC([C@@H](C)O)CC1	71897311	RXZBIKQADAFEBO-RKDXNWHRSA-N	257.334	-0.077	0	40	CBAB	
CN1CCN(C(=O)[C@@H]2CN(c3ncccn3)CCO2)CC1	72355740	DKGGOLGGESLWIL-LBPRGKRZSA-N	291.355	-0.544	0	40	CBAB	
CNC(=O)[C@H]1CN(c2cc(C)ncn2)CCN1C(C)=O	72387229	PNNPLEMKDYAPAE-LLVKDONJSA-N	277.328	-0.432	0	40	CBAB	
Cn1nccc1/C=C/C(=O)N1CCOC[C@H]1C(=O)O	88375910	NAJZCKKHMLTGJP-PBKGFPTLSA-N	265.269	-0.255	0	40	CBAB	
C[C@H]1CCCCN1C(=O)CN1CCn2c(nn(C)c2=O)C1	90680580	DJGIPDQWKSLZRX-NSHDSACASA-N	293.371	-0.202	0	40	CBAB	
CN(C)C(=O)[C@@]1(C)CN(CC2(O)CCOCC2)CCO1	607853982	MWYRTOJTHQQTRR-CYBMUJFWSA-N	286.372	-0.293	0	40	CBAB	
CC(C)CN(C(=O)c1ccncn1)[C@@H]1COC[C@@H](O)[C@H]1O	643586289	UXEOKKJYKOJPJZ-UPJWGTAASA-N	295.339	-0.305	0	40	CBAB	
Cc1nn(C)cc1[C@@H]1[C@@H](C(N)=O)[C@H](C)Nc2ncnn21	36621270	OUHGTOJCCYQMHG-UJNFCWOMSA-N	275.316	-0.175	0	40	CBAB	
C[C@@H](C(N)=O)N1CCC(NC(=O)c2cnn(C)c2)CC1	44950366	RQAFWNJZUPFLOL-VIFPVBQESA-N	279.344	-0.512	0	40	CBAB	
C[C@H]1CCCCN1CCNC(=O)CN(C)S(C)(=O)=O	46860628	WLFPCLWPCFWBFY-NSHDSACASA-N	291.417	-0.132	0	40	CBAB	
CC(=O)NCCNS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1	48411723	ULRLILAAFMLSHW-IUCAKERBSA-N	279.362	-0.934	0	40	CBAB	
CC[C@H](C)NC(=O)CN1CCN([C@@H]2CCOC2=O)CC1	65564795	FVISTPXGVYOALR-NWDGAFQWSA-N	283.372	-0.166	0	40	CBAB	
O=CN(CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1	217393199	KOUUFQFOPZQRBI-GFCCVEGCSA-N	290.385	-0.646	0	40	CBAB	
Cn1nccc1CCC(=O)N1[C@H](CN)CC[C@@H]1CC(N)=O	257249744	JJPHQMXPKQQLIE-NEPJUHHUSA-N	293.371	-0.454	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(CC(=O)N2CCCCC2)CCO1	257260763	LEFUXUIBTINXAJ-CQSZACIVSA-N	283.372	-0.164	0	40	CBAB	
CC(=O)N[C@H]1CCN(C(=O)Cn2cc(C)cn2)CC[C@@H]1O	257295775	QZUNEUYFOCYLRX-STQMWFEESA-N	294.355	-0.320	0	40	CBAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CC(n2ccnn2)C1	369283006	LFQJKVODTIOTSH-UHFFFAOYSA-N	296.356	-0.126	0	40	CBAB	
COCCn1cnc2c(N3CCNCC3)ncnc21	1888843449	TVZIZBWTBXFQAI-UHFFFAOYSA-N	262.317	-0.118	0	40	CBAB	
CCOC(=O)C1=CN(CC(=O)OC)S(=O)(=O)N=C1C	1888903893	QTQRRQYBPIZEKT-UHFFFAOYSA-N	290.297	-0.372	0	40	CBAB	
OC[C@@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	4775775	BFDDOTZWMOKUCD-PRKAOEEVSA-N	285.687	-0.304	0	40	CBAB	
N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O	5116874	LNCFUHAPNTYMJB-IUCAKERBSA-N	252.274	-0.645	0	40	CBAB	endogenous,in-man
Cn1ncc(C(=O)O)c1C(=O)NCCCC(=O)O	12397407	DRPSQDKZBFGQBJ-UHFFFAOYSA-N	255.230	-0.287	0	40	CBAB	
COC[C@H](C)NC(=O)Cn1cnc2c(cnn2C)c1=O	17180288	KXCCJFSNRWIQSP-QMMMGPOBSA-N	279.300	-0.719	0	40	CBAB	
COC[C@@H](C)NC(=O)CN1CCC2(CC1)OCCO2	26934380	DBZASWSSQYRMIF-LLVKDONJSA-N	272.345	-0.024	0	40	CBAB	
CCNC(=O)CN(C)S(=O)(=O)c1cccnc1	41750001	KXKQJQUITKBLSR-UHFFFAOYSA-N	257.315	-0.162	0	40	CBAB	
CN1CCN=C1C(C1=NCCN1C)C1=NCCN1C	68604445	OIAVEQASHHZIOS-UHFFFAOYSA-N	262.361	-0.366	0	40	CBAB	
Cn1cc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)ccc1=O	95954202	OBPNAOJBDIPINY-VIFPVBQESA-N	284.337	-0.450	0	40	CBAB	
Nc1ncnc2c1ncn2[C@H]1CCN(CCO)CC[C@@H]1O	257230108	GAVYBNIOOLMPOC-UWVGGRQHSA-N	292.343	-0.601	0	40	CBAB	
CNC(=O)c1nn(C)cc1NS(=O)(=O)c1cnn(C)c1	2803968	LKNJKFCOTJZCOG-UHFFFAOYSA-N	298.328	-0.686	0	40	CBAB	
Nc1nc2c(ncn2[C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]1	3790336	RTJUXLYUUDBAJN-KVQBGUIXSA-N	269.236	-0.680	0	40	CBAB	
OC[C@@H]1O[C@@H](n2cnc3c(NO)ncnc32)C[C@H]1O	4946644	BFOWFSDEOHCFQL-DSYKOEDSSA-N	267.245	-0.732	0	40	CBAB	
CNC(=O)Cn1nc(C)c(S(=O)(=O)N(C)C)c1C	7783328	ADXZEDCTOAUOMQ-UHFFFAOYSA-N	274.346	-0.504	0	40	CBAB	
NC(=O)CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1	14093033	XRTPFNRVJDTUGI-RXMQYKEDSA-N	277.327	-0.451	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)C2CC2)C[C@H](C)O1	29188843	DSXHZQYJBAASKX-UWVGGRQHSA-N	290.385	-0.048	0	40	CBAB	
COC(=O)c1sccc1S(=O)(=O)N[C@H](C)C(N)=O	58264771	ASHKEDWKHCJQTA-RXMQYKEDSA-N	292.338	-0.313	0	40	CBAB	
COCCNC(=O)N1CCN(C[C@@H](O)C2CC2)CC1	85466826	KZNFYURFAOOTMQ-GFCCVEGCSA-N	271.361	-0.269	0	40	CBAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)NC(C)C)C[C@H]1O2	96252785	ZAAYFNNIPMJPNQ-KXUCPTDWSA-N	255.318	-0.060	0	40	CBAB	
CC(C)CS(=O)(=O)C1CN(S(C)(=O)=O)C1	96380217	GRBGOHVWMLQSGI-UHFFFAOYSA-N	255.361	-0.299	0	40	CBAB	
OC[C@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	1081236	XHRJGHCQQPETRH-CRKDRTNXSA-N	286.675	-0.909	0	40	CBAB	
CC1(c2cccc(N)c2)C2C(=O)NC(=O)C1C(=O)NC2=O	1624713	JITLZANUDWJYKG-UHFFFAOYSA-N	287.275	-0.928	0	40	CBAB	
NC(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O	2243911	BPMHNWKWHJOWKP-UHFFFAOYSA-N	261.237	-0.537	0	40	CBAB	
O[C@@H]1[C@H](O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O	4534302	FOLRUCXBTYDAQK-LYUGOTMTSA-N	268.265	-0.460	0	40	CBAB	in-vitro
OC[C@@H]1O[C@H](n2cnc3nc[nH]c(=S)c32)[C@H](O)[C@@H]1O	4878398	UWAJJCGNKCAEOQ-WDHZHIADSA-N	284.297	-0.900	0	40	CBAB	
Cc1cc(CNC(=O)C[C@@H]2C(=O)NCCN2C)[nH]n1	19566692	KSWDSTCJUCDCRS-SNVBAGLBSA-N	265.317	-0.845	0	40	CBAB	
O=C(N[C@H](Cc1cnc[nH]1)C(=O)O)[C@@H]1CCCO1	21964360	SBNMWDWPNCBSRV-BDAKNGLRSA-N	253.258	-0.299	0	40	CBAB	
Cn1ncc(C(=O)O)c1C(=O)N[C@H](CCC(=O)O)C(=O)O	36617516	JHKDYKLLGSNYQU-ZCFIWIBFSA-N	299.239	-0.834	0	40	CBAB	
COC[C@H]1CN(S(=O)(=O)N(C)C)Cc2cncn2C1	96206518	MIMXXHXCWMYSQW-SNVBAGLBSA-N	288.373	-0.232	0	40	CBAB	
O=C(O)CNS(=O)(=O)c1cccc2nonc12	96529738	WAWICIZRFACQHG-UHFFFAOYSA-N	257.227	-0.414	0	40	CBAB	
CC(C)(C(=O)N1CCO[C@@](C)(C(N)=O)C1)n1cncn1	257225396	FGAGMHXOEDOUBE-GFCCVEGCSA-N	281.316	-0.884	0	40	CBAB	
CC(=O)N1CC2(CC[C@H](CNS(C)(=O)=O)CO2)C1	585105387	VWICWQZLPZXWMK-SNVBAGLBSA-N	276.358	-0.437	0	40	CBAB	
CN(C)CCN1C[C@@H]2CN(C(=O)c3cc[nH]n3)C[C@H]2C1=O	1565551316	OSKNSVOBYPHTNC-GHMZBOCLSA-N	291.355	-0.498	0	40	CBAB	
CCOC(=O)C1=NN(C(C)=O)[C@H]2C(=O)N(CC)C(=O)[C@@H]12	5341848	DARRYBPJUZOVNI-IONNQARKSA-N	281.268	-0.859	0	40	CBAB	
CC(=O)C(C(C)=O)(N1CCOCC1)N1CCOCC1	19324108	XHSKRGMYTFMCNJ-UHFFFAOYSA-N	270.329	-0.475	0	40	CBAB	
COC(=O)[C@H](C)N(C(C)=O)[C@@H]1CCS(=O)(=O)C1	32641406	ONZSPPFMKIRUGI-IONNQARKSA-N	263.315	-0.417	0	40	CBAB	
Cc1cnc(NC(=O)Cn2ccc(=O)n(C)c2=O)s1	36391208	GFRHGHCQZSFVBQ-UHFFFAOYSA-N	280.309	-0.049	0	40	CBAB	
O=C(O)[C@H]1CCCCN1C(=O)Cn1ccc(=O)[nH]c1=O	36974863	KMPHVVTWCWRTKO-MRVPVSSYSA-N	281.268	-0.998	0	40	CBAB	
CCOC(=O)CNC(=O)c1nc(-c2cnccn2)no1	42381626	RFGZHIFMTXVOOP-UHFFFAOYSA-N	277.240	-0.181	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1C[C@@H](C)O[C@H](C)C1	44893422	XEPHOBCAMPQQCE-RKDXNWHRSA-N	295.339	-0.060	0	40	CBAB	
CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1c[nH]ccc1=O	44893838	ZCPMZVDYWCGVMZ-SNVBAGLBSA-N	292.339	-0.086	0	40	CBAB	
CCc1nc(NC(=O)N[C@H]2CC(=O)N(C)C2)nn1C	48156081	XNNQHDKKZXZQMQ-ZETCQYMHSA-N	266.305	-0.270	0	40	CBAB	
CC1(C)[C@@H](C(=O)N2CCN(C=O)CC2)[C@H]1C(=O)O	61721652	LSEFKNREWDEMMY-BDAKNGLRSA-N	254.286	-0.356	0	40	CBAB	
CS(=O)(=O)N1CC(C(=O)NCCCn2ccnc2)C1	70817259	HVPKBMXLQFDBHH-UHFFFAOYSA-N	286.357	-0.719	0	40	CBAB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCOCC1	100382663	DMXRRRMQOKATHK-XRRVDJEJSA-N	290.319	-0.348	0	40	CBAB	
Cn1ncc(N)c(I)c1=O	217590760	XTJPBZUGJVHIOH-UHFFFAOYSA-N	251.027	-0.033	0	40	CBAB	
Cc1nnsc1C(=O)N1CCN(C)[C@H](C(=O)N(C)C)C1	257210264	BTWFJKFWOFCEBK-VIFPVBQESA-N	297.384	-0.309	0	40	CBAB	
CC(=O)N1CCC[C@@]1(CO)CC(=O)N1CCOCC1	585281040	RYPSMIQJOAXIME-ZDUSSCGKSA-N	270.329	-0.391	0	40	CBAB	
COCC(=O)N[C@@H]1CN(Cc2cscn2)C[C@H]1O	643913553	BMEGNSORKBJUCL-NXEZZACHSA-N	271.342	-0.549	0	40	CBAB	
NC(=O)C[C@@H](NC[C@@H](O)COc1ccccc1)C(=O)O	5604088	GMUWQMAVVSUBPD-MWLCHTKSSA-N	282.296	-0.656	0	40	CBAB	
CCN(CC(=O)NC(C)C)C(=O)CN1CCC[C@@H](O)C1	28659820	UDCAWZFOENUMGN-GFCCVEGCSA-N	285.388	-0.184	0	40	CBAB	
CN(C)C(=O)N1CCN(C(=O)CCn2cncn2)CC1	31505986	ATKQQEIXNWWRQF-UHFFFAOYSA-N	280.332	-0.506	0	40	CBAB	
CCCn1nc(C(=O)N(C)CC(=O)OC)ccc1=O	35163131	QZKXICMHCSXSQA-UHFFFAOYSA-N	267.285	-0.102	0	40	CBAB	
CC[C@H](NC(=O)c1c(C)c(C)n[nH]c1=O)C(=O)O	35409512	VXRSIFJFQMWXSI-ZETCQYMHSA-N	253.258	-0.020	0	40	CBAB	
CN(C)C(=O)CNc1ncnc2c1NC(=O)CN2	41121564	YGXAQFJZIHOVCM-UHFFFAOYSA-N	250.262	-0.659	0	40	CBAB	
CC(=O)Nc1ccc(OC[C@H](O)CN(C)CC(N)=O)cc1	51827632	KNIJOXDZBASXRJ-GFCCVEGCSA-N	295.339	-0.198	0	40	CBAB	
CC1(C)[C@H]2CN(C(=O)Cn3cc(S(N)(=O)=O)cn3)C[C@H]21	76483069	XSDLZMSDHNRJBZ-AOOOYVTPSA-N	298.368	-0.355	0	40	CBAB	
CC(C)CN1C[C@H](C(=O)NC[C@](C)(O)C(=O)O)CC1=O	90276270	IFLSXTJZMGISHY-RNCFNFMXSA-N	286.328	-0.557	0	40	CBAB	
COCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)CN(C)C	96245839	DVHKQWPMCKOUHK-MNOVXSKESA-N	269.345	-0.604	0	40	CBAB	
O=C(NC[C@@H]1CC[C@H]2NCCO[C@H]12)c1ccnnc1	96250362	ZKNPCGIHNFWAOZ-MVWJERBFSA-N	262.313	-0.027	0	40	CBAB	
O=C1CCN(C(=O)C2=NO[C@@]3(CCCNC3)C2)CCN1	96268197	SJMPUSJBULHAPY-ZDUSSCGKSA-N	280.328	-0.767	0	40	CBAB	
Cc1cc(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)on1	257232976	GNECBOGVMIUXEX-IUCAKERBSA-N	265.269	-0.287	0	40	CBAB	
CC(C)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1	2037849750	DFHPLUISEYKABA-UPJWGTAASA-N	258.362	-0.477	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)N(C)C)C[C@]12CCNC2=O	2055713573	ILVRWUBVBDXIPB-PSASIEDQSA-N	261.347	-0.749	0	40	CBAB	
O=C1CC[C@H](N2C(=O)c3cccnc3C2=O)C(=O)N1	5758650	QQNDEDWAPQTWHF-ZETCQYMHSA-N	259.221	-0.517	0	40	CBAB	
Nc1nc(N)nc(CN2C(=O)CC3(CCCC3)C2=O)n1	8395679	FLNOYRCZWVBSRA-UHFFFAOYSA-N	276.300	-0.145	0	40	CBAB	
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)C[C@H]1F	8655160	SLWSQPYUSBXANQ-DGAHNEANSA-N	254.221	-0.263	0	40	CBAB	
CCOC(=O)Cn1ncc(N2CCNCC2)cc1=O	12336692	RVWYQADKYFRQJZ-UHFFFAOYSA-N	266.301	-0.784	0	40	CBAB	
C[C@@]1(NC(=S)OC[C@H]2CO2)CCS(=O)(=O)C1	40168258	MBZNMMSAVOCGBJ-VXNVDRBHSA-N	265.356	-0.147	0	40	CBAB	
CCCCCNC(=O)COC(=O)C(C)(CO)CO	95444025	JYQSAVAJTSDGCO-UHFFFAOYSA-N	261.318	-0.173	0	40	CBAB	
CCOC(=O)C(=O)N1C[C@]2(C)CNC[C@@](C)(C1)C2=O	100333340	VBLKVIXPCSFIQI-STQMWFEESA-N	268.313	-0.423	0	40	CBAB	
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CN1C(=O)N(C)C2(C(=O)N(C)C(=S)N2C)N(C)C1=O	1612687	JEASWAJDSRJEDR-UHFFFAOYSA-N	285.329	-0.622	0	40	CBAB	
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CN(CC(N)=O)S(=O)(=O)c1csc(C(=O)O)c1	70157443	JLZXVPUPQIESFL-UHFFFAOYSA-N	278.311	-0.448	0	40	CBAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1cnccn1	75093364	GBSHIYNZBSSLGW-UWVGGRQHSA-N	299.352	-0.066	0	40	CBAB	
COCCN1CCN(C(=O)c2ncoc2C)CC1=O	92029285	YCEVCZQUFPNDGI-UHFFFAOYSA-N	267.285	-0.086	0	40	CBAB	
O=C(CN1CCN(CCO)CC1)NCc1cccs1	96288998	SMFBIXKQNVYRLU-UHFFFAOYSA-N	283.397	-0.026	0	40	CBAB	
O=C1NC(=O)c2cc(S(=O)(=O)NCCCO)ccc21	226859798	HVCKNPUPUQKSEE-UHFFFAOYSA-N	284.293	-0.769	0	40	CBAB	
Cc1cccc(N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)n1	257245111	IOCJRRXNCGCSEU-NXEZZACHSA-N	271.342	-0.511	0	40	CBAB	
Cc1nccc([C@@H]2CN(S(=O)(=O)N(C)C)CCO2)n1	257253716	JZZNYTZZRBBCHM-NSHDSACASA-N	286.357	-0.035	0	40	CBAB	
Nc1nc(O)c2nc(/C(O)=C(/O)CO)cnc2n1	1560411748	PMJSZLBFIOKHLN-XQRVVYSFSA-N	251.202	-0.516	0	40	CBAB	
O=S1(=O)CC[C@@H](NCCCN2CCOCC2)C1	4206066	SETQMGXGFXNVLG-LLVKDONJSA-N	262.375	-0.515	0	40	CBAB	
Cn1cc(S(=O)(=O)Oc2ccccc2)c(=O)n(C)c1=O	4338445	QJDFIELPDVVWKB-UHFFFAOYSA-N	296.304	-0.148	0	40	CBAB	
CC(=O)c1ccc(N[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)cc1	5314028	PUVMKNXMLUAURC-UMSGYPCISA-N	267.281	-0.260	0	40	CBAB	
CC[C@H](C(=O)O)N1C(=O)N[C@@H]2[C@@H]1N(C)C(=O)N2C	12418515	WCZAJXBDDXKDGX-DSYKOEDSSA-N	256.262	-0.476	0	40	CBAB	
Cc1cccc(-n2nnc(C(=O)NCCO)c2N)c1	15106559	LJVMKZYNUSMRKZ-UHFFFAOYSA-N	261.285	-0.120	0	40	CBAB	
CCOC(=O)C(Sc1nnnn1C)C(=O)OCC	16682133	KUMGSWQWZSDHFP-UHFFFAOYSA-N	274.302	-0.203	0	40	CBAB	
O=C(CN1CC(=O)NC1=O)NC[C@@H]1Cc2ccccc2O1	19375156	RSAACPKJYKIFEZ-JTQLQIEISA-N	289.291	-0.342	0	40	CBAB	
C[C@H](Cn1cncn1)NC(=O)CN1CCOCC1	19457942	GJQPFORUORRPJO-SNVBAGLBSA-N	253.306	-0.885	0	40	CBAB	
CC(=O)N1CCN(CC(=O)Nc2cc(C)nn2C)CC1	29596966	JAVPWMKNXDSWIW-UHFFFAOYSA-N	279.344	-0.169	0	40	CBAB	
CS(=O)(=O)CC[C@H](N)C(=O)NC1CCOCC1	36319717	NJAWPLNALCSSRI-VIFPVBQESA-N	264.347	-0.956	0	40	CBAB	in-vitro
Nc1cc(Cl)c(S(N)(=O)=O)cc1-c1nnn[nH]1	38635215	OKHJHVJXPHYALI-UHFFFAOYSA-N	274.693	-0.250	0	40	CBAB	in-vitro
CCn1ccnc(N2CCN(CCO)CC2)c1=O	61769126	MKMIAXIXYXPANU-UHFFFAOYSA-N	252.318	-0.623	0	40	CBAB	
C[C@H](NC(=O)CN1CCS(=O)(=O)CC1)c1ccncc1	89910244	RVVRKPQQIBBZHN-NSHDSACASA-N	297.380	-0.011	0	40	CBAB	
Cc1cc(N2CCN(C(=O)[C@@H](C)O)CC2)ncn1	97032220	XWNARUYZCRAIPW-SNVBAGLBSA-N	250.302	-0.186	0	40	CBAB	
O=C(O)[C@]12C(=O)NC(=O)[C@]1(C(=O)O)C21CCCCC1	104071628	OPTGTJBGZGBSKV-RYUDHWBXSA-N	267.237	-0.251	0	40	CBAB	
CN(C)C[C@@]1(O)CCN(C(=O)C2(N)CCCC2)C1	205695026	QGWDDHLAWVFBHA-LBPRGKRZSA-N	255.362	-0.217	0	40	CBAB	
Cc1nnc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)s1	575422693	MTEQOFAGTHZCAJ-PHDIDXHHSA-N	290.395	-0.293	0	40	CBAB	
O=C(NC1CN(c2cnccn2)C1)N1CCOCC1	1889111416	XHUOTXQYOZNFHQ-UHFFFAOYSA-N	263.301	-0.293	0	40	CBAB	
NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O	3594765	NBTJFDFIQBXFHG-ZDUSSCGKSA-N	259.265	-0.135	0	40	CBAB	
CS(=O)(=O)c1ccc(-c2nnn(CC(N)=O)n2)cc1	5016410	HYHGWKXJBIWZFB-UHFFFAOYSA-N	281.297	-0.771	0	40	CBAB	
OC[C@@H](O)[C@H](O)[C@@H](O)c1cnn(Cc2ccccc2)n1	5774049	LFRIJEHIDUDBRU-AGIUHOORSA-N	279.296	-0.926	0	40	CBAB	
O=C(NCCN1CCOCC1)C(=O)NCc1ccccn1	23972566	UFLUQKOXFRJIMT-UHFFFAOYSA-N	292.339	-0.854	0	40	CBAB	
COCC(=O)N(CCC(=O)OC)[C@@H]1CCS(=O)(=O)C1	32641498	KGEFPIGNWLSWPS-SECBINFHSA-N	293.341	-0.788	0	40	CBAB	
CS(=O)(=O)Nc1ccc(-n2nnc(C(N)=O)c2N)cc1	33435983	SBAVOSVFOLYOET-UHFFFAOYSA-N	296.312	-0.680	0	40	CBAB	
CS(=O)(=O)NCCNC(=O)c1ccc2c(c1)CCN2	35798201	WVKFENDZBNZQNP-UHFFFAOYSA-N	283.353	-0.066	0	40	CBAB	
O=C(NCCNCCO)C(=O)Nc1cccc(O)c1	40268898	APCJXZKIMCFITP-UHFFFAOYSA-N	267.285	-0.971	0	40	CBAB	
CN(c1ncnc2c1NC(=O)CN2)[C@@H]1CCS(=O)(=O)C1	41121573	AXBOHKIXTOYUCY-SSDOTTSWSA-N	297.340	-0.536	0	40	CBAB	
CS(=O)(=O)N1CCN(C(=O)Nc2nncs2)CC1	43130053	SNIVICFAULAIQH-UHFFFAOYSA-N	291.358	-0.353	0	40	CBAB	
C[C@@H](Cn1cncn1)NC(=O)[C@H]1CC(=O)N(C)C1	65492418	PWRMNCMHKMKPLJ-IUCAKERBSA-N	251.290	-0.739	0	40	CBAB	
Cc1cnc(CNC[C@]2(O)CNCCOC2)cn1	77406876	SJBSZLYVRSXMLE-GFCCVEGCSA-N	252.318	-0.774	0	40	CBAB	
CC(=O)NC1=NNC(=O)[C@@H]1NC(=O)c1ccc(C)cc1	110004276	JHGPNBFXDGSIMI-SNVBAGLBSA-N	274.280	-0.327	0	40	CBAB	
CCS(=O)(=O)N1CCC[C@H](C(=O)NCCO)C1	408026304	XLMUYSBKTSVVFV-VIFPVBQESA-N	264.347	-0.843	0	40	CBAB	
C[C@H]1CN(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C[C@H](C)O1	542118	AQOIRISSGBDTGO-YUMQZZPRSA-N	293.327	-0.426	0	40	CBAB	biogenic
O=C(O)Cc1cc(=O)n([C@H]2CCS(=O)(=O)C2)[nH]1	4206168	NVXIIFMTKHSNJC-ZETCQYMHSA-N	260.271	-0.837	0	40	CBAB	
C[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(=O)c1ccccc1	5341258	FTVCEHPWVJXFPG-QLDMKTHXSA-N	281.308	-0.714	0	40	CBAB	
Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)nc1NC1CC1	5496605	ORTHDJXORJWHLG-VWYCJHECSA-N	281.312	-0.233	0	40	CBAB	
COC(=O)CC1(C)[C@H](O)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O	5742035	ILLJVUJXXFJHOX-XRYDPKOHSA-N	260.286	-0.189	0	40	CBAB	
CCN(CC)[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	5807659	DBHLCYAVHKWMOH-IJLUTSLNSA-N	297.355	-0.165	0	40	CBAB	
O=C1[C@H]2CCCN2C(=O)N1CCN1CCN(CCO)CC1	19360192	NAKVLBPJSPESER-GFCCVEGCSA-N	296.371	-0.977	0	40	CBAB	
O=C(O)CN1CCN(Cc2ccccc2)C(=O)C1=O	21925459	TXTMIOAHVBYUKN-UHFFFAOYSA-N	262.265	-0.058	0	40	CBAB	
COCCn1nc(C(=O)N2CCC[C@H]2C(=O)O)ccc1=O	37435191	FTIMVQHBJVQRTK-JTQLQIEISA-N	295.295	-0.421	0	40	CBAB	
Cn1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1=O	40496706	OJJUITXYVBKBIJ-SECBINFHSA-N	270.310	-0.698	0	40	CBAB	
CCNC(=O)NCC1CCN(S(C)(=O)=O)CC1	43980393	YMRNSRDUPXKFCY-UHFFFAOYSA-N	263.363	-0.023	0	40	CBAB	
C[C@H](C(=O)N1CCN(c2ncccn2)CC1)S(C)(=O)=O	44936600	IBMODQZBMRUHSM-SNVBAGLBSA-N	298.368	-0.442	0	40	CBAB	
NS(=O)(=O)c1ccc(NCCCO)c(C(=O)O)c1	49934079	DRQMTLKYMQNSRI-UHFFFAOYSA-N	274.298	-0.174	0	40	CBAB	
Cn1c(=O)[nH]c(=O)c2[nH]c(CCCCC(=O)O)nc21	82517506	SSBBFHWBWNRBJW-UHFFFAOYSA-N	266.257	-0.253	0	40	CBAB	
Nc1nc(=O)n([C@@H]2CS[C@H](C(=O)O)O2)cc1F	96031559	GQHACZWRCOKKIZ-MHTLYPKNSA-N	261.234	-0.363	0	40	CBAB	
COCCN1C(=O)CO[C@H]2CN(C(=O)c3c[nH]cn3)C[C@@H]21	257210479	BUUSHWZXXXJOTO-QWRGUYRKSA-N	294.311	-0.892	0	40	CBAB	
Cc1ncsc1C(=O)N1CCN(C)C[C@@H](C(N)=O)C1	257228469	FTZMXFVKMKJIQS-SECBINFHSA-N	282.369	-0.059	0	40	CBAB	
CO[C@H]1CN(S(C)(=O)=O)C[C@@H]1CC(=O)N(C)C	585277335	USPAXGPIEGFSSN-IUCAKERBSA-N	264.347	-0.629	0	40	CBAB	
O=C(CNc1n[nH]c(=O)[nH]c1=O)NCc1ccccc1	261156	KEQFHHVSGGOWLU-UHFFFAOYSA-N	275.268	-0.814	0	40	CBAB	
COc1ccc(CNC(=O)C(=O)NC[C@@H](C)O)cc1	4702968	BOTNUVYYSRMRQU-SECBINFHSA-N	266.297	-0.192	0	40	CBAB	
O=c1[nH]ccc2c1ccn2[C@@H]1C[C@@H](O)[C@H](CO)O1	8656058	UALQFXHTDJTTDP-VWYCJHECSA-N	250.254	-0.030	0	40	CBAB	
COCCN(C(=O)N[C@H]1CCS(=O)(=O)C1)C1CC1	42868608	IVJQXSOJYIMBMC-VIFPVBQESA-N	276.358	-0.006	0	40	CBAB	
COCc1cc(=O)n(C)c(N2CC[C@H](C(=O)O)C2)n1	96516815	ZROFGDZTCJXPLK-QMMMGPOBSA-N	267.285	-0.162	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(CN)CO	218132237	RMOFMFALAKCNGT-JHJVBQTASA-N	299.348	-0.137	0	40	CBAB	
O=C(CCN1C(=O)CCC1=O)NCCSc1ncn[nH]1	225873530	DMYWWLZHRJPJLY-UHFFFAOYSA-N	297.340	-0.448	0	40	CBAB	
CCN(C(=O)c1cccnc1OC)[C@@H]1COC[C@@H](O)[C@H]1O	585285460	DKJOKAPRUFSSJQ-UTUOFQBUSA-N	296.323	-0.327	0	40	CBAB	
CC(=O)O[C@@H]1[C@@H](OC(C)=O)N(C(C)=O)CN1C(C)=O	3174249	RKHMZKDESOMZLE-GHMZBOCLSA-N	272.257	-0.567	0	40	CBAB	
CC(=O)c1ccc(N[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)cc1	4478340	DAQDKFGAKRPDQJ-FPYNETTCSA-N	283.280	-0.942	0	40	CBAB	
O=C(C[C@@H]1NCCNC1=O)Nc1ccc(C(=O)O)cc1	6472084	IGGAURVYJCQJNI-JTQLQIEISA-N	277.280	-0.199	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)N2CCNCC2)C[C@H](C)O1	13013727	UKZQHJCAHARRPC-UWVGGRQHSA-N	263.363	-0.754	0	40	CBAB	in-vitro
Nc1cc(S(=O)(=O)O)c(N)c(S(=O)(=O)O)c1	22013225	QGNJPFLIBOTDKU-UHFFFAOYSA-N	268.272	-0.656	0	40	CBAB	in-vitro
CCn1nccc1C(=O)N[C@H]1CCS(=O)(=O)C1	27938656	XSVHJCRALZUUNG-QMMMGPOBSA-N	257.315	-0.180	0	40	CBAB	
CN(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1C	32508600	OROFXOMGBAJCDB-JGVFFNPUSA-N	291.398	-0.725	0	40	CBAB	
CS(=O)(=O)NC(=O)c1ccc2c(c1)OCC(=O)N2	42279170	DHPSCDOSFUKLJM-UHFFFAOYSA-N	270.266	-0.293	0	40	CBAB	
COCCOC(=O)Cn1ncc2cccn2c1=O	72373597	GKFJLCLUYGJUPS-UHFFFAOYSA-N	251.242	-0.314	0	40	CBAB	
O=C(c1cnsn1)N1CCN(C2CC2)C(=O)C1	89764790	BWAIVDZDMZOHKS-UHFFFAOYSA-N	252.299	-0.015	0	40	CBAB	
c1cnc(N2CCOC[C@]3(CNCCO3)C2)nc1	96076709	USICMJJUULYOAE-LBPRGKRZSA-N	250.302	-0.328	0	40	CBAB	
C[C@H](C(=O)NC(C)(C)C)S(=O)(=O)c1ncnn1C	97377749	YABHYDGVIQSUEN-SSDOTTSWSA-N	274.346	-0.108	0	40	CBAB	
CN1CCN(C(=O)c2cccn2C)C[C@H](C(N)=O)C1	257237477	HGQKSXXVHJTWAC-SNVBAGLBSA-N	264.329	-0.486	0	40	CBAB	
CC(C)c1nccn1CC(=O)N[C@@H]1COC[C@@H](O)[C@H]1O	585284295	HAWOIYQLINYAMT-FOGDFJRCSA-N	283.328	-0.757	0	40	CBAB	
CCOC(=O)C(=O)N1CCN(C(=O)OCC)CC1	2766976	XJVQLCWENDIPBK-UHFFFAOYSA-N	258.274	-0.150	0	40	CBAB	
C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	3869310	XGYIMTFOTBMPFP-SXVXDFOESA-N	251.246	-0.952	0	40	CBAB	biogenic,in-vitro
CN(C)c1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4975047	CYLYFNNDWSNWPM-MPXOCVNLSA-N	294.311	-0.891	0	40	CBAB	
NS(=O)(=O)c1ccc(NC(=O)CSCCO)cc1	6322219	NHKZCXPJUTYPGK-UHFFFAOYSA-N	290.366	-0.002	0	40	CBAB	
COC(=O)Cc1cc(O)nc(S[C@@H](C)C(N)=O)n1	7047930	USWNWSXVXYSYJG-YFKPBYRVSA-N	271.298	-0.136	0	40	CBAB	
C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCCCO	8243122	ZXJVTPVKRPWGRG-SNVBAGLBSA-N	286.353	-0.148	0	40	CBAB	
CCOC(=O)[C@@]1(O)CS[C@](O)(C(=O)OCC)CS1	16952510	HEPGDTBVAQJAOL-AOOOYVTPSA-N	296.366	-0.030	0	40	CBAB	
CS(=O)(=O)N1CCCN(c2ncccn2)CC1	22530376	QHXBRMVIDIRHMQ-UHFFFAOYSA-N	256.331	-0.052	0	40	CBAB	
Cc1noc([C@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)n1	25057265	WKPWTVYWAKKZIZ-LURJTMIESA-N	290.283	-0.266	0	40	CBAB	
Cc1nc(S(=O)(=O)NC[C@@H]2CCCN2)cn1C	53254498	ZUZAXPYQQILUIS-VIFPVBQESA-N	258.347	-0.241	0	40	CBAB	
COC(=O)c1ccc(N(C)CC(=O)N(C)C)nn1	69529539	LJKFNPMNLCLARC-UHFFFAOYSA-N	252.274	-0.212	0	40	CBAB	
N[C@@H](C[C@@H](N)C(=O)OCc1ccccc1)C(=O)O	78166866	VPFJYXIVJGVZPA-VHSXEESVSA-N	252.270	-0.141	0	40	CBAB	
CCn1cc(N)c(C(=O)NCCN2CCOCC2)n1	87874746	LVKBFZSGPOWEMX-UHFFFAOYSA-N	267.333	-0.453	0	40	CBAB	
NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	101634839	AXNOGOVNZLKBFI-YUMQZZPRSA-N	268.269	-0.810	0	40	CBAB	
CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@@H](O)CC(=O)O	208060734	ZMUMAEIDTULRJZ-CAHLUQPWSA-N	263.246	-0.200	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2coc(C)n2)[C@@H]1O	585286060	IIZBQHMHSYDJIR-MXWKQRLJSA-N	270.285	-0.170	0	40	CBAB	
Cn1nc(C(=O)N2CC[C@@H](n3ccnn3)C2)ccc1=O	585321477	UJMHSRZJSNYHLJ-SECBINFHSA-N	274.284	-0.541	0	40	CBAB	
COc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	6314181	YNJASFXPFQJLSF-UHFFFAOYSA-N	270.310	-0.184	0	40	CBAB	
COc1cc(=O)n2c(n1)S[C@@H]1CS(=O)(=O)C[C@@H]12	12389832	FRVIQLRNMFIEHA-NTSWFWBYSA-N	274.323	-0.304	0	40	CBAB	
CN(C)CCN1CCCNCCNCCCNCC1	38877121	XHRVSVRQWWUIKJ-UHFFFAOYSA-N	271.453	-0.587	0	40	CBAB	
CCOC(=O)NCCC(=O)N(C)CC(=O)NC1CC1	42470575	PXARVKACUHKVNU-UHFFFAOYSA-N	271.317	-0.140	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CCC[C@H](C(N)=O)C2)cn1	46033699	WCTKLLNXRZCLQV-QMMMGPOBSA-N	272.330	-0.694	0	40	CBAB	
Cn1cc(S(=O)(=O)NCCCN2CCOCC2)cn1	46033766	OZXRCCWZRZPGBY-UHFFFAOYSA-N	288.373	-0.579	0	40	CBAB	
CCn1cnnc1CNC(=O)[C@@H]1CCCN(C(N)=O)C1	69417739	MTRAFTHBDPGHLW-SECBINFHSA-N	280.332	-0.295	0	40	CBAB	
CN1C[C@@H](C(=O)N2CCC[C@@H](n3cncn3)C2)CC1=O	72234842	UVTLURBHHYIODP-WDEREUQCSA-N	277.328	-0.080	0	40	CBAB	
Cn1nc2c(cc1=O)CN(CCS(C)(=O)=O)CC2	72302236	XHGBZRMSDHPIIE-UHFFFAOYSA-N	271.342	-0.817	0	40	CBAB	
C[C@@]1(C(N)=O)CN(C(=O)CCCn2ccnc2)CCO1	72379768	UTULBSCRAJIJEF-ZDUSSCGKSA-N	280.328	-0.234	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CC(c3ccncn3)C2)cn1	72386260	GRCJOXOHAIUKLP-UHFFFAOYSA-N	279.325	-0.002	0	40	CBAB	
CCCNC(=O)NC(=O)CN(CC(N)=O)C(C)(C)C	75110900	RVFBACMSDRGFMD-UHFFFAOYSA-N	272.349	-0.192	0	40	CBAB	
CC(=O)NCC(=O)N1CCO[C@@H](c2nc(C)n[nH]2)C1	76045166	BZCMUTLDECGYFI-SECBINFHSA-N	267.289	-0.851	0	40	CBAB	
O=C1CN(C(=O)[C@@H]2CCCO2)CCN1C[C@H]1CO1	95097857	INCUPMFVYGSRSH-UWVGGRQHSA-N	254.286	-0.765	0	40	CBAB	
Cn1ccc(C(=O)NCC(=O)N2CCOCC2)n1	96192333	WYJNVDMMFQSPEK-UHFFFAOYSA-N	252.274	-0.991	0	40	CBAB	
COC[C@H](O)CN1CCO[C@H](c2nc(C)n[nH]2)C1	107057341	SXQZOADTKPAMOJ-ZJUUUORDSA-N	256.306	-0.506	0	40	CBAB	
CSC[C@@](C)(O)CNS(=O)(=O)c1cnn(C)c1	120359523	DPCZWRBFNSSKKM-VIFPVBQESA-N	279.387	-0.188	0	40	CBAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccn1	217411320	BCWFUBFAEWHTJK-SFYZADRCSA-N	253.283	-0.223	0	40	CBAB	
O=Cc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O	2513948	DILXLMRYFWFBGR-UHFFFAOYSA-N	266.252	-0.008	0	40	CBAB	
CCSC(SCC)[C@@H](O)[C@@H](O)[C@H](O)CO	4691944	IZQLWYVNJTUXNP-CSMHCCOUSA-N	256.389	-0.106	0	40	CBAB	
COc1ccc(CCN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	13732382	IDPKVJIWZZWEEK-CHWSQXEVSA-N	285.365	-0.015	0	40	CBAB	
COc1cc([C@@H]2NN(C)[C@@H]3C(=O)NC(=O)[C@@H]32)ccc1O	19169942	YESOTUQPHJKVKE-VWYCJHECSA-N	277.280	-0.467	0	40	CBAB	
CCN1CCC[C@H]1CNC(=O)C(=O)Nc1c[nH]ccc1=O	44893841	ZCPMZVDYWCGVMZ-JTQLQIEISA-N	292.339	-0.086	0	40	CBAB	
COc1ncccc1NC(=O)C(=O)NCCCO	44903416	ABDHZQBCACKGSH-UHFFFAOYSA-N	253.258	-0.473	0	40	CBAB	
NC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1	45953611	BSYIAUAOLXDKIE-SSDOTTSWSA-N	283.309	-0.828	0	40	CBAB	
C[C@H]1C[C@@H]1C(=O)NCCC(=O)NCC(=O)Nc1cn[nH]c1	51413685	ZKXCWMWTHAXMKF-WPRPVWTQSA-N	293.327	-0.373	0	40	CBAB	
CN(Cc1ccncc1)C(=O)Cn1[nH]c(=O)ccc1=O	69441334	SKYUYPIBAMGQPU-UHFFFAOYSA-N	274.280	-0.410	0	40	CBAB	
O=C1C[C@@H]2[C@@H](CCN2C(=O)c2csnn2)N1CCO	96081280	ODDGZBQAZZEWPH-RKDXNWHRSA-N	282.325	-0.654	0	40	CBAB	
NC(=O)[C@H]1CN(C(=O)CCc2ccccc2)CCN1	257256542	KLYBRKOWYHYWJX-GFCCVEGCSA-N	261.325	-0.095	0	40	CBAB	
CN(C(=O)COCC(=O)O)[C@H]1CC[S@@](=N)(=O)C1	725351515	NANMSRYAJZDTNQ-BWKAKNAASA-N	264.303	-0.635	0	40	CBAB	
CCN1C[C@@H]2CN(C(=O)C3CC(O)C3)C[C@@H]2C1=O	1565546602	AVDNLWIBEFAPFE-DJRKXVOMSA-N	252.314	-0.306	0	40	CBAB	
NS(=O)(=O)c1ccc(N2C(=O)C=CC2=O)cc1	69764	HSHLBWXOVYCHAN-UHFFFAOYSA-N	252.251	-0.237	0	40	CBAB	biogenic
Cn1c2c(c(=O)n(C)c1=O)N[C@@]1(N2)C(=O)Nc2ccccc21	1707130	GWLRDSXEAJOUHI-AWEZNQCLSA-N	299.290	-0.274	0	40	CBAB	
OC[C@@H](O)[C@@H]1OC(c2ccccc2)O[C@H]1[C@H](O)CO	5338932	KGCCGENNVISAGU-WYUUTHIRSA-N	270.281	-0.824	0	40	CBAB	
OC[C@H]1O[C@@H](Oc2cccc(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O	5671212	YLHUCWGBYLKMNO-RMPHRYRLSA-N	290.699	-0.481	0	40	CBAB	
Cc1ccc(S(=O)(=O)NNc2nc(=O)cn[nH]2)cc1	9682990	ZEYSXFJRMKIBRV-UHFFFAOYSA-N	281.297	-0.221	0	40	CBAB	
CNC(=O)NC(=O)[C@@H](C)Nc1cccc(OCC(N)=O)c1	28356016	CBFDMKJVKKWTKE-MRVPVSSYSA-N	294.311	-0.193	0	40	CBAB	
NCCCCCCN1C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]21	40167832	VYGIGXBEOSNAOD-ZJUUUORDSA-N	275.374	-0.304	0	40	CBAB	
Cn1ncc2c(=O)n(CC(=O)Nc3cn[nH]c3)cnc21	48448785	QGYHYNSWBCFJFF-UHFFFAOYSA-N	273.256	-0.508	0	40	CBAB	
Cc1n[nH]c([C@H]2CN(CCCS(N)(=O)=O)CCO2)n1	76048571	MTRKADUFYVAAMV-SECBINFHSA-N	289.361	-0.835	0	40	CBAB	
Cc1nn(C)cc1C(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257220799	DMENVMIGQZBNJW-CHWSQXEVSA-N	294.355	-0.754	0	40	CBAB	
CC(C)(C)[C@@H]1CNC(=O)[C@H]1C(=O)N1CC[C@H](O)C1	606440751	WGVLWKGHBXBIHI-AEJSXWLSSA-N	254.330	-0.012	0	40	CBAB	
NC(=O)N1CCN(C(=O)COc2ccccc2O)CC1	2528814	YZWHTRUNEQPXRU-UHFFFAOYSA-N	279.296	-0.006	0	40	CBAB	
N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O	2564475	KDGAYJIGGCDHPH-UWVGGRQHSA-N	280.280	-0.400	0	40	CBAB	endogenous,in-man
OC[C@H]1O[C@@H](Oc2cccc(Cl)c2)[C@H](O)[C@H](O)[C@H]1O	4028658	YLHUCWGBYLKMNO-IYKVGLELSA-N	290.699	-0.481	0	40	CBAB	biogenic
CNC(=O)NC(=O)Cn1cnc2sccc2c1=O	7495122	ZPYHMALRDNMESP-UHFFFAOYSA-N	266.282	-0.086	0	40	CBAB	
CC/C=C\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31156884	OZIPFYKAIOOVEJ-ODWUMMNUSA-N	262.302	-0.841	0	40	CBAB	biogenic,in-vitro
O=CN1CCN(C(=O)c2nccnc2C(=O)O)CC1	32104602	OXCVWCFQSKJFMI-UHFFFAOYSA-N	264.241	-0.911	0	40	CBAB	
CN1CCCN(C(=O)N[C@H]2CCS(=O)(=O)C2)CC1	65427747	VIBQYKJMBHHFFG-JTQLQIEISA-N	275.374	-0.479	0	40	CBAB	
Cc1nc2n(n1)C[C@H](NCCC(=O)N1CCOCC1)CC2	72268020	JVFKIVDVTUBLSW-GFCCVEGCSA-N	293.371	-0.260	0	40	CBAB	
O=C(CCN1C(=O)c2cccnc2C1=O)N=c1[nH]cc[nH]1	95475243	GOPYFRMCZYMBLZ-UHFFFAOYSA-N	285.263	-0.149	0	40	CBAB	
CCS(=O)(=O)N1CCC2(CC1)CNC(=O)CO2	96062134	MNRUMXLCANHEAI-UHFFFAOYSA-N	262.331	-0.683	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)C1(CN)CN	218131875	ZPFCMPLLJUFSCQ-VXGBXAGGSA-N	298.364	-0.171	0	40	CBAB	
O=C(Nc1ncn[nH]1)c1cc(N2CCOCC2)ncn1	252485388	GTCUKMYRCWLKLD-UHFFFAOYSA-N	275.272	-0.316	0	40	CBAB	
Cc1cc(C)nc(N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)n1	257266746	MEIJVVVTJSILNC-NXEZZACHSA-N	286.357	-0.808	0	40	CBAB	
O=C(NCCO)C1CCN(c2cccnn2)CC1	257279331	OGCRICKAQUJRMI-UHFFFAOYSA-N	250.302	-0.199	0	40	CBAB	
CN(C)C[C@]1(O)CCN(C(=O)CCn2ccnc2)C1	257287353	PPOAFSMSIDYJTF-CYBMUJFWSA-N	266.345	-0.202	0	40	CBAB	
COC[C@H]1CCCN1C[C@@H]1OC[C@H](NC(=O)C2CC2)[C@H]1O	514289184	YMHOQNNZHDQHPN-ZOBORPQBSA-N	298.383	-0.248	0	40	CBAB	biogenic,in-vitro
Cc1ccc(C(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)nc1	585285308	NVMPGFYGMMLYIB-MXWKQRLJSA-N	252.270	-0.760	0	40	CBAB	
Cc1cc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)ncn1	1889101213	QYLLEZHETJVDQX-GFCCVEGCSA-N	292.339	-0.151	0	40	CBAB	
O=C1NCCC[C@@H]1N1CC(C(=O)N2CCOCC2)C1	2298041237	ASIFRHHXHDBCFH-NSHDSACASA-N	267.329	-0.944	0	40	CBAB	
Cn1c(CN(O)S(C)(=O)=O)nnc1C(F)(F)F	1387356	ZXERFEOESNIBAD-UHFFFAOYSA-N	274.224	-0.015	0	40	CBAB	
C[C@](O)(C(=O)O)[C@@H](NC(=O)c1ccccc1)C(=O)O	1737914	YTMRXGWMDUWDKS-QPUJVOFHSA-N	267.237	-0.295	0	40	CBAB	
CCO/C=C1/C(=O)N(C)c2c1c(=O)n(C)c(=O)n2C	2031944	WKGYXWMRCSRAFJ-VOTSOKGWSA-N	265.269	-0.562	0	40	CBAB	
OC[C@H]1O[C@@H](Oc2ccccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O	4043301	XVRYBMZGZZIPJY-RMPHRYRLSA-N	290.699	-0.481	0	40	CBAB	biogenic
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@H]1O	4514131	OFEZSBMBBKLLBJ-OXOINMOOSA-N	251.246	-0.951	0	40	CBAB	biogenic,in-vitro
CC(C)[C@@H](OC(=O)c1nccnc1N)C(=O)NC(N)=O	5040474	YYTNOHLRPQVTHD-SSDOTTSWSA-N	281.272	-0.565	0	40	CBAB	
COc1ccc(C(=O)OCc2nc(N)nc(N)n2)cn1	14234919	ACDQYXPAVZHUET-UHFFFAOYSA-N	276.256	-0.203	0	40	CBAB	
CS(=O)(=O)N1CCC(C(=O)NC2=NCCS2)CC1	40485782	KRLIAYPRXMHKJZ-UHFFFAOYSA-N	291.398	-0.123	0	40	CBAB	
NC(=O)[C@H]1CN(C(=O)CN2CCc3ccccc32)CCO1	50810285	WEWRSNHPQDDBBH-CYBMUJFWSA-N	289.335	-0.238	0	40	CBAB	
O=C(O)C12[C@@H]3C=C[C@H](O3)C1(C(=O)O)[C@H]1C=C[C@@H]2O1	104043379	OPAKOEREOQKBPV-ORDZGKRESA-N	250.206	-0.197	0	40	CBAB	
[O-][n+]1ccc(O)c(O)c1-c1c(O)c(O)cc[n+]1[O-]	150339637	JEWWXPOUSBVQKG-UHFFFAOYSA-N	252.182	-0.557	0	40	CBAB	in-vitro
COC(=O)c1cc(N)ncc1N1CCOCC1=O	228957331	YMGVAAZROBEWHG-UHFFFAOYSA-N	251.242	-0.186	0	40	CBAB	
CC(C)N1CCN(C(=O)c2ccnn2C)C[C@@H]1C(N)=O	257287639	PQWUVAOILMIKRU-LLVKDONJSA-N	279.344	-0.560	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(C(=O)C2CCNCC2)CCO1	257299448	RQCSZQRMIKTBRO-CYBMUJFWSA-N	269.345	-0.651	0	40	CBAB	
CN1CCN(C(=O)c2ccccn2)[C@H](C(=O)N(C)C)C1	257329852	XLTYPQYHMYAANI-LBPRGKRZSA-N	276.340	-0.074	0	40	CBAB	
Cc1cc(N2C[C@@H]3C(=O)NC(=O)[C@H]3C2)n2nccc2n1	1888901206	SNOIHZXTRMFHCT-IUCAKERBSA-N	271.280	-0.253	0	40	CBAB	
O=C1NCCC[C@H]1N1CCN(c2cnsn2)CC1	1889059890	YKZSXFJXUSQVHP-SECBINFHSA-N	267.358	-0.061	0	40	CBAB	
CCNC(=O)c1ncn2c1CC[C@@H](C(=O)NCCOC)C2	2055718005	TTZMOGYHZMPJIG-SNVBAGLBSA-N	294.355	-0.042	0	40	CBAB	
Cc1cccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	4010938	QCLIKCCGRQFFHT-QWQWKMKNSA-N	270.281	-0.826	0	40	CBAB	
OC[C@@H]1O[C@H]2[C@@H](NC(=S)N2c2ccccc2)[C@H](O)[C@@H]1O	4825164	OPEHEXKYECGVRI-SVNGYHJRSA-N	296.348	-0.811	0	40	CBAB	
NC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccccc1	8848635	CLOWWJHRIOILIL-UHFFFAOYSA-N	287.279	-0.958	0	40	CBAB	
CNc1nc(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1C	13435849	SUURDKULGPGHGO-CIUDSAMLSA-N	255.274	-0.766	0	40	CBAB	
CCOC(=O)CNC(=O)NC1=NC(=O)[C@H](C(C)C)O1	14248797	OSUXVZGVSFIOJR-QMMMGPOBSA-N	271.273	-0.214	0	40	CBAB	
O=C(O)CNC(=O)CNC(=O)c1ccc(F)cc1	35097122	TUTSYKPSLIHDQA-UHFFFAOYSA-N	254.217	-0.244	0	40	CBAB	
COCCNC(=O)C(=O)NC[C@H](O)c1ccsc1	56906410	AHNHNODZEQVRMS-VIFPVBQESA-N	272.326	-0.340	0	40	CBAB	
Cc1ccnc2nc(C(=O)O[C@H]3CCOC3=O)nn12	58085295	LRJVDEFHWSHLIK-ZETCQYMHSA-N	262.225	-0.095	0	40	CBAB	
CN(C)S(=O)(=O)NC[C@H](O)Cc1ccccc1	95432983	PHOPHLRUOURKNH-LLVKDONJSA-N	258.343	-0.014	0	40	CBAB	
CNC(=O)[C@H]1C[C@@H]2CCN(S(=O)(=O)N(C)C)C[C@@H]2O1	96066283	GOWZHRJYPJNGHX-AEJSXWLSSA-N	291.373	-0.982	0	40	CBAB	
CCOC(=O)N[C@H]1[C@@H]2CC(=O)O[C@H](O2)[C@@H]1OC(C)=O	102956842	OVZBJPNETDXDFI-MCNGFCJOSA-N	273.241	-0.295	0	40	CBAB	
CCNC(=O)OCCN1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	104157123	IJCAGDIRHKOUNF-XKNYDFJKSA-N	282.296	-0.105	0	40	CBAB	
COC[C@@]1(CC(=O)N(C)C)CCCN1CC(N)=O	585276013	KWRWKSLAEGJGBF-LBPRGKRZSA-N	257.334	-0.569	0	40	CBAB	
COc1nc(NC[C@@H](C)O)nc(NC[C@@H](C)O)n1	1568293	RJMMFBCWIKBUKP-RNFRBKRXSA-N	257.294	-0.534	0	40	CBAB	
O=C(O)c1cc(C(=O)O)cc(N(CCO)CCO)c1	1672690	LKRVOQYGONTYKO-UHFFFAOYSA-N	269.253	-0.126	0	40	CBAB	
CC(C)[C@H](NC(=O)C1CCN(C(=O)CN)CC1)C(=O)O	2125997	SYKXADXJQASMEE-NSHDSACASA-N	285.344	-0.591	0	40	CBAB	biogenic
Cc1ccc([C@]2(CO)OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	4991077	SIAXWPJCMIDWAP-LPWJVIDDSA-N	254.282	-0.704	0	40	CBAB	
N=C(N)[C@H]1CN(CCc2c[nH]cn2)C(=O)NC1=O	5724340	XIOMHZQVNWZDNE-SSDOTTSWSA-N	250.262	-0.944	0	40	CBAB	
Cc1ccc(N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)N=O)cc1C	12652476	CFMVTIZLSNKVCX-FRRDWIJNSA-N	284.312	-0.134	0	40	CBAB	
NS(=O)(=O)c1ccc(NCCO)c(C(=O)O)c1	13276895	XZDSKIGTYGPVSZ-UHFFFAOYSA-N	260.271	-0.564	0	40	CBAB	
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cccnc1)NN2C	19169964	CCQIONGKRYLMEZ-WOPDTQHZSA-N	290.323	-0.427	0	40	CBAB	
NC(=O)C[C@@H](NS(=O)(=O)c1cccc(F)c1)C(=O)O	22148120	SCKUFKNEHMVDFQ-MRVPVSSYSA-N	290.272	-0.567	0	40	CBAB	in-vitro
O=C1Cc2cc(S(=O)(=O)NCCCO)ccc2N1	32118083	JOXWLOGXPDIGHH-UHFFFAOYSA-N	270.310	-0.158	0	40	CBAB	
Nc1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	33358904	XCNVFDDRUPMRPU-GCHJQGSQSA-N	287.337	-0.839	0	40	CBAB	in-vitro
Cc1cc(C(=O)N2CCNC(=O)C2)c2c(=O)[nH]n(C)c2n1	65609267	XLQDNGPVEBPWPT-UHFFFAOYSA-N	289.295	-0.858	0	40	CBAB	
C[C@@H]1Oc2ccccc2N(CC(=O)NOCC(=O)O)C1=O	71820231	XMHNUZXTSOUTPA-QMMMGPOBSA-N	294.263	-0.067	0	40	CBAB	
CS(=O)(=O)c1ccc(COC[C@@H](O)CN)cc1	95096264	ILZQJLCLDYGJIB-JTQLQIEISA-N	259.327	-0.074	0	40	CBAB	
O=C(NC[C@H]1CC[C@@]2(CNCCOC2)O1)c1ccnnc1	96063495	BOOFJYAXEQHLAA-OCCSQVGLSA-N	292.339	-0.256	0	40	CBAB	
Cn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3S(C)(=O)=O)cn1	96100499	XWQIAVRAKAXKSK-GHMZBOCLSA-N	298.368	-0.051	0	40	CBAB	
CCN1C[C@@H]2CN(C(=O)c3ccnn3C)C[C@@H]2C1=O	96244947	UNRJCLLOVTUHTK-ZJUUUORDSA-N	262.313	-0.030	0	40	CBAB	
COCCN1C[C@H]2CCN(C(C)=O)CC[C@H]2S1(=O)=O	96263787	CRZNJSAQDCDSAB-VXGBXAGGSA-N	290.385	-0.095	0	40	CBAB	
COC(=O)c1ccc(C2=NN(C)[C@@H]3C(=O)NC(=O)[C@H]23)cc1	101163395	DAYUWFIDNMAVPA-KOLCDFICSA-N	287.275	-0.236	0	40	CBAB	
CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CN	218145358	JCOHYBPQAGZKPP-AVGNSLFASA-N	298.364	-0.028	0	40	CBAB	
Cn1cccc1-c1noc(CNC(=O)Cn2cncn2)n1	225766211	QVBQIXWLSZJICF-UHFFFAOYSA-N	287.283	-0.017	0	40	CBAB	
NC(=O)CN1CCO[C@H](C(=O)N2CCC(F)(F)CC2)C1	2087128273	LAMORTNXYHGUQD-VIFPVBQESA-N	291.298	-0.570	0	40	CBAB	
Cc1nnc(CSc2nnc3n(N)cnn23)o1	1027075	AIPMWHARXHJBFT-UHFFFAOYSA-N	252.263	-0.377	0	40	CBAB	
O=C(NC[C@H]1CCCO1)N[C@@H]1CCS(=O)(=O)C1	2449821	VGTCBNGARGSJJE-RKDXNWHRSA-N	262.331	-0.348	0	40	CBAB	
CC(C)Cn1c(O)nc2c1c(=O)n(C)c(=O)n2C	12442723	MFQTZNXKHGDLCF-UHFFFAOYSA-N	252.274	-0.205	0	40	CBAB	
CN1CCN(C(=O)CCN2C(=O)CCC2=O)CC1	61468847	AXCDYGZJYLMYHT-UHFFFAOYSA-N	253.302	-0.701	0	40	CBAB	
CN(C)C[C@@H]1CN(CC(=O)N2CCCC2)CCO1	69819005	WDPNYBBPXKSKAZ-GFCCVEGCSA-N	255.362	-0.129	0	40	CBAB	
C[C@]1(C(N)=O)CN(C(=O)c2cnn3cccnc23)CCO1	72379653	GOMLIROFAFJJRA-CYBMUJFWSA-N	289.295	-0.554	0	40	CBAB	
CSC[C@](C)(O)CNC(=O)C(=O)NC[C@@H]1CCCO1	75157345	LKNKUNBYCYJREQ-JOYOIKCWSA-N	290.385	-0.488	0	40	CBAB	
Cc1nnsc1C(=O)NC[C@H](O)Cn1ccccc1=O	208004970	CJQOFBYOLPYEES-VIFPVBQESA-N	294.336	-0.201	0	40	CBAB	
Cc1nnsc1C(=O)NC[C@@H](O)Cn1ccccc1=O	208005006	CJQOFBYOLPYEES-SECBINFHSA-N	294.336	-0.201	0	40	CBAB	
CCC(=O)N(CCC(=O)O)[C@H]1CCS(=O)(=O)C1	217345293	WUYSJCVOAWGPMX-QMMMGPOBSA-N	263.315	-0.113	0	40	CBAB	
CN(Cc1cnc(O)nc1O)[C@@H]1CCC[C@@H](O)[C@@H]1O	257333523	YBXMOGWSGWOFIC-OPRDCNLKSA-N	269.301	-0.406	0	40	CBAB	
O=C(NC1CC1)[C@H]1CN(CC(=O)N2CCCCC2)CCO1	2086968249	FJZILCFAPBPMBO-CYBMUJFWSA-N	295.383	-0.022	0	40	CBAB	
CCN(CC)CCNC[C@H](O)CN1CCN(C)CC1	19366284	MHUYECSJKBBHKZ-AWEZNQCLSA-N	272.437	-0.474	0	40	CBAB	
NC[C@@H](O)COc1ccc(OC[C@H](O)CN)cc1	26896271	WLRDKQUQWQBTNK-NXEZZACHSA-N	256.302	-0.917	0	40	CBAB	
CCC[C@H]1NC(=O)N(CC(=O)N2CCO[C@H](C)C2)C1=O	54192912	DYIIFQGIJBVPQJ-NXEZZACHSA-N	283.328	-0.046	0	40	CBAB	
CNC(=O)[C@@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]2N1C	96054206	UXYANCQYFKWBKQ-RWMBFGLXSA-N	277.372	-0.329	0	40	CBAB	
O=C(c1ccncc1)N1CC[C@@H]2[C@@H]1CC(=O)N2CCO	96081270	DZMKIDAHANAPEO-NEPJUHHUSA-N	275.308	-0.111	0	40	CBAB	
CC[C@@H](C(N)=O)N1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	104185700	ZMWIVROQPYKYLC-VCQFTWBDSA-N	252.270	-0.587	0	40	CBAB	
CN(C)C[C@]1(O)CCN(C(=O)Cc2cnc[nH]2)C1	205685819	DURRQKOSCKEPAO-GFCCVEGCSA-N	252.318	-0.523	0	40	CBAB	
NC(=S)c1cnn([C@@H]2CCS(=O)(=O)C2)c1N	217478294	CETSXOYKCPWARJ-RXMQYKEDSA-N	260.344	-0.541	0	40	CBAB	
O=C1NC[C@@H]2CN(c3ccc(F)cn3)CCN2C1=O	225821945	TXCIUZHLSJBRST-SECBINFHSA-N	264.260	-0.632	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1ccncc1	257239195	HOHYAVILCYLECT-NSHDSACASA-N	262.313	-0.416	0	40	CBAB	
NCC(=O)N1CC[C@](O)(CN2CCc3ccccc3C2)C1	257259425	KYHGBSJVRHKKDJ-INIZCTEOSA-N	289.379	-0.033	0	40	CBAB	
CC(=O)N1CCN(C(=O)C2CCOCC2)C[C@H](C(N)=O)C1	257331569	XTKJPCKBLODPJS-GFCCVEGCSA-N	297.355	-0.795	0	40	CBAB	
Cn1ccc(CN2CCO[C@H](C(=O)NC3CC3)C2)cc1=O	1888849886	GIOKJJGUVJTJNT-ZDUSSCGKSA-N	291.351	-0.135	0	40	CBAB	
CCC1(CCSC(=N)N)C(=O)NC(=O)NC1=O	3953813	YFJVJSRNDAPRCF-UHFFFAOYSA-N	258.303	-0.234	0	40	CBAB	in-vitro
OC[C@@H]1O[C@H](Oc2cccc(Cl)c2)[C@H](O)[C@H](O)[C@@H]1O	4021972	YLHUCWGBYLKMNO-KQSJRHEJSA-N	290.699	-0.481	0	40	CBAB	
CC(=O)Nc1nnn(CCOc2nonc2C)n1	6186436	ACFAYOXMVCPZPL-UHFFFAOYSA-N	253.222	-0.598	0	40	CBAB	
Cn1ncc(NC(=O)C(=O)NC2CCCC2)c1C(N)=O	13693699	VPNOKAFHYUNEGM-UHFFFAOYSA-N	279.300	-0.484	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)NCCCO)C1	16248490	IGHXJHNDMQMMHY-SECBINFHSA-N	264.347	-0.843	0	40	CBAB	
COC[C@@H](C)NC(=O)Cn1cnc2c(cnn2C)c1=O	17180287	KXCCJFSNRWIQSP-MRVPVSSYSA-N	279.300	-0.719	0	40	CBAB	
CN(CC(=O)NC[C@H]1CCCO1)S(C)(=O)=O	22606434	OWCBUICJDYUKOA-MRVPVSSYSA-N	250.320	-0.827	0	40	CBAB	
C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)NCc1ccccc1	26532245	ZUWOMWSSQBDDJG-MRVPVSSYSA-N	289.295	-0.425	0	40	CBAB	
Cn1c(=O)c2cc(S(=O)(=O)O)ccc2n(C)c1=O	40544866	SPVWPTSVIHAKBL-UHFFFAOYSA-N	270.266	-0.516	0	40	CBAB	
Cc1nc(S(=O)(=O)NC2CCNCC2)cn1C	50252884	PKNDQLJOPZNHKF-UHFFFAOYSA-N	258.347	-0.241	0	40	CBAB	
Cn1ccc(CN2CCC(NS(C)(=O)=O)CC2)cc1=O	51472654	YIWRJLJFKPNNJK-UHFFFAOYSA-N	299.396	-0.101	0	40	CBAB	
CCN1CCN(C(=O)C2=NN(C)C(=O)CC2)CC1	54484284	GFAHPTSCVZDCPZ-UHFFFAOYSA-N	252.318	-0.241	0	40	CBAB	
CC1C(=O)NCCN(C)CCCN(C)CCNC1=O	68604584	GNYQZVFBLWITRQ-UHFFFAOYSA-N	270.377	-0.878	0	40	CBAB	
CC(=O)N1CCC[C@H](C(=O)NC[C@H](O)CN(C)C)C1	72257372	OFJANBXXYKQITL-RYUDHWBXSA-N	271.361	-0.716	0	40	CBAB	
COC(=O)[C@@H]1CCCN1C(=O)CN(C)S(C)(=O)=O	72276919	AVPFAEIDHVNITL-QMMMGPOBSA-N	278.330	-0.958	0	40	CBAB	
Cn1cc(N2C[C@@H](C(=O)N3CCOCC3)CC2=O)cn1	96192235	NXLVNDWMCVYRHF-JTQLQIEISA-N	278.312	-0.368	0	40	CBAB	
O=C(CN1CCCC1=O)N[C@H]1CCc2nccn2C1	97197406	NOILDACCCXWTDQ-JTQLQIEISA-N	262.313	-0.064	0	40	CBAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCOCC1	102700439	KNCIBNQUOBMICK-PHIMTYICSA-N	278.308	-0.204	0	40	CBAB	
CC(C)N1CCN(C(=O)Cn2cccn2)C[C@@H]1C(N)=O	257299349	RPRBCLRPAFKQIQ-LLVKDONJSA-N	279.344	-0.710	0	40	CBAB	
COc1ccc(CC(=O)N2C[C@@H](O)[C@H](NC(C)=O)C2)cc1	257301826	SABYISMHVODRNM-ZIAGYGMSSA-N	292.335	-0.055	0	40	CBAB	
CCCNC(=O)C1=NO[C@]2(CCCN(C[C@@H](O)CO)C2)C1	585101059	AODVTYIFASVBRT-BXUZGUMPSA-N	299.371	-0.523	0	40	CBAB	
CNC(=S)[C@H](N)CCC[C@H]1NC(=S)N(C)C1=O	5500320	PYRDZQPETYCAGE-RNFRBKRXSA-N	274.415	-0.254	0	40	CBAB	
CN(C)S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1	5509126	BUSPTUPNQDVLLG-UHFFFAOYSA-N	279.343	-0.448	0	40	CBAB	
C[C@H]1CN(C(=O)CSc2nnnn2C)C[C@@H](C)O1	12732010	SRQZWXVGFZMOHC-OCAPTIKFSA-N	271.346	-0.062	0	40	CBAB	
CCNC(=O)CNC(=O)c1csc(NC(C)=O)n1	32914224	AFRKRFGFSRGLEW-UHFFFAOYSA-N	270.314	-0.033	0	40	CBAB	
Cn1c(N2CCCCC2)c(C=O)c(=O)n(C)c1=O	38676889	FHBSUGXCFFXSAX-UHFFFAOYSA-N	251.286	-0.113	0	40	CBAB	
CCC[C@H](C)NC(=O)CN1CCNC(=O)[C@@H]1CC(=O)OC	40465829	AUZSCBWBUCJONL-QWRGUYRKSA-N	299.371	-0.345	0	40	CBAB	
O=C(NCCn1ccnc1)N[C@H]1CCS(=O)(=O)C1	42872792	YZDMEKPBOURSND-VIFPVBQESA-N	272.330	-0.631	0	40	CBAB	
COCCCNC(=O)[C@@H]1CCCCN1S(C)(=O)=O	46628672	UWGMDADZZBQRRM-JTQLQIEISA-N	278.374	-0.047	0	40	CBAB	
Cc1c(C(=O)N2CCNC(=O)C2)sc2nc[nH]c(=O)c12	57832145	WKVZWDUTEUJGCB-UHFFFAOYSA-N	292.320	-0.135	0	40	CBAB	
C[C@@H]1CN(C(=O)NCCCNS(C)(=O)=O)C[C@@H](C)O1	65453719	YMLVXAOYHQOOAM-NXEZZACHSA-N	293.389	-0.256	0	40	CBAB	
COCC(=O)N[C@@H]1CN(CCOc2ccccc2)C[C@H]1O	257208160	BKZQYKYCVISXOA-ZIAGYGMSSA-N	294.351	-0.127	0	40	CBAB	
Cc1cc2ncc(C(=O)[C@H]3CNCCO3)c(N)n2n1	257322213	WFAVTGMIWNPQFQ-SECBINFHSA-N	261.285	-0.209	0	40	CBAB	
COc1cc(N2CC(N3CCNC(=O)C3)C2)ncn1	1165114264	FJYBYIIODZKJGL-UHFFFAOYSA-N	263.301	-0.894	0	40	CBAB	
CCn1nc(-c2cccnc2)nc2c(=O)n(C)c(=O)nc1-2	2110639	JTTANBUHOOYWRX-UHFFFAOYSA-N	284.279	-0.081	0	40	CBAB	
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1NN=C(c2ccccc2)S1	4018020	FCYHWCFQSBEANA-RKTSIZJPSA-N	298.364	-0.526	0	40	CBAB	
CCOC(=O)C(=O)N(CC)[C@@H]1CCS(=O)(=O)C1	5557218	YIIXKHGEJOZSMV-MRVPVSSYSA-N	263.315	-0.415	0	40	CBAB	
CNc1nc(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C	14962279	SUURDKULGPGHGO-YIZRAAEISA-N	255.274	-0.766	0	40	CBAB	
CC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(C)N1CCO	16756357	IHZVUEBJSURHBM-UHFFFAOYSA-N	293.348	-0.071	0	40	CBAB	
Nc1nccnc1C(=O)N1CCN(c2ncccn2)CC1	22095162	XFHKKDKHZKHAAS-UHFFFAOYSA-N	285.311	-0.189	0	40	CBAB	
CC(=O)N1CCC(NC(=O)c2ccc(O)nn2)CC1	22873779	VWIXBOPSVVYXFY-UHFFFAOYSA-N	264.285	-0.077	0	40	CBAB	
C[C@@H](Nc1cccc(OCC(N)=O)c1)C(=O)NC(N)=O	28356000	CZODLQCROYWTHB-SSDOTTSWSA-N	280.284	-0.454	0	40	CBAB	
C[C@H](C(=O)N1CCN(c2ncccn2)CC1)n1cncn1	29739039	BWHYSOFZUVQWOB-LLVKDONJSA-N	287.327	-0.022	0	40	CBAB	
C[C@@]1(NC(=O)N2CCN(C=O)CC2)CCS(=O)(=O)C1	40166476	PGQCYMTZRVRAQW-LLVKDONJSA-N	289.357	-0.953	0	40	CBAB	
O=C(NCC(=O)N1CCC2(CC1)OCCO2)C1CC1	44915201	YHLCNWWKNXLWGN-UHFFFAOYSA-N	268.313	-0.122	0	40	CBAB	
COC[C@](C)(O)CNC(=O)C(=O)Nc1cc(C)on1	70643958	HOUWPYQWWMLVRN-LLVKDONJSA-N	271.273	-0.565	0	40	CBAB	
CCCn1nnnc1Cn1nc2ccccn2c1=O	71875507	SEESETFBFQXPMS-UHFFFAOYSA-N	259.273	-0.059	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN1C(=O)c1cn(C)nc1C	72350849	UBERQWKRPMULJI-LLVKDONJSA-N	279.344	-0.769	0	40	CBAB	
C[C@@H](O)CN1CCN(C(=O)CCN2CCCC2=O)CC1	75603035	JSKIJYLLMCSMIJ-GFCCVEGCSA-N	283.372	-0.476	0	40	CBAB	
CCS(=O)(=O)N1C[C@@H]2CN(C(=O)CN(C)C)C[C@H]2C1	96080801	GKTHWSNPWFEDFR-QWRGUYRKSA-N	289.401	-0.712	0	40	CBAB	
O=c1c2cnc3ncnn3c2ccn1-c1nccc(O)n1	102335355	LONXTOGBBBRTCY-UHFFFAOYSA-N	281.235	-0.076	0	40	CBAB	
O=c1[nH]c2ccc(S(=O)(=O)NCCO)cc2o1	2199966	SNTGEAQIHROEEB-UHFFFAOYSA-N	258.255	-0.608	0	40	CBAB	
COCCOCCCNc1ccc2nnnn2n1	8767040	PCHGZNHUPPRHHD-UHFFFAOYSA-N	252.278	-0.016	0	40	CBAB	
CCc1ccc[n+](-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1	17064357	VINWOVQUADZQCX-UHFFFAOYSA-O	286.315	-0.201	0	40	CBAB	
COC(=O)c1ccc([C@@H]2NN(C)[C@H]3C(=O)NC(=O)[C@H]23)cc1	19169957	DFONJPAUOMNJTC-OUAUKWLOSA-N	289.291	-0.395	0	40	CBAB	
Nc1nc(N2CCN(CCO)CC2)c2[nH]cnc2n1	31810436	CWTVGAXYEBIXJP-UHFFFAOYSA-N	263.305	-0.951	0	40	CBAB	
C[C@@H](Cc1ccco1)NC(=O)Cn1ccc(=O)[nH]c1=O	33208465	YLDAGLDESSMFGK-VIFPVBQESA-N	277.280	-0.123	0	40	CBAB	
O=S(=O)(NCCc1ccccn1)N1CCOCC1	40488189	QQFQSUXXLOPRAN-UHFFFAOYSA-N	271.342	-0.209	0	40	CBAB	
CCCCOCCNC(=O)Cn1cc(C(=O)OC)nn1	68918471	IWRXFAJNRFDMBI-UHFFFAOYSA-N	284.316	-0.002	0	40	CBAB	
C[C@H](CN1CCN(c2ccccc2)CC1)NS(N)(=O)=O	72301975	UMXJQXKAAHDOKE-GFCCVEGCSA-N	298.412	-0.010	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)CCCNC(=O)C1CC1	95964555	WWKYITDARFRCTK-UHFFFAOYSA-N	294.311	-0.383	0	40	CBAB	
Cn1cc(N2C[C@@H]3CN(CCO)C[C@@H]3C2=O)cn1	96080778	RQPLXIUGZGXDTM-ONGXEEELSA-N	250.302	-0.693	0	40	CBAB	
CN1C[C@]2(COCCN(C(=O)c3ccco3)C2)OCC1=O	96241193	PKETXWFSCFOZGC-AWEZNQCLSA-N	294.307	-0.021	0	40	CBAB	
CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)CS(C)(=O)=O)CCO2	107775455	ZDBSRVMXPAWIDL-CKYFFXLPSA-N	291.369	-0.174	0	40	CBAB	
Nc1cccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1	217413610	IHLIDWDROVYLEV-ZJUUUORDSA-N	267.310	-0.036	0	40	CBAB	
CNC[C@]1(O)CN(C(=O)CCc2ccccc2)C[C@H]1O	585290762	DTSFYHZCMDVLDW-HIFRSBDPSA-N	278.352	-0.227	0	40	CBAB	
CN1CCN(C(=O)COc2ccccc2)C[C@H]1C(N)=O	1848353586	KESSAHYVZSQUAS-LBPRGKRZSA-N	277.324	-0.307	0	40	CBAB	
CCN=c1ccnc(N2CCN([C@@H]3COC[C@H]3O)CC2)[nH]1	2087122772	WLIGZCLFTFDPJT-VXGBXAGGSA-N	293.371	-0.788	0	40	CBAB	
NS(=O)(=O)c1ccc(N2CCS(=O)(=O)CC2)cc1	1568380	UJHDLAKRUJZGQS-UHFFFAOYSA-N	290.366	-0.431	0	40	CBAB	
CCS(=O)(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O	1732659	HWAHRKQJXGSTRQ-YNFQOJQRSA-N	287.337	-0.417	0	40	CBAB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Oc1ccccc1	6158739	ZUJDLWWYFIZERS-ZSLBOAEBSA-N	297.307	-0.991	0	40	CBAB	
O=C(NCCCO)C(=O)Nc1ccc2cn[nH]c2c1	9421222	WPQUKEKSLRBJBI-UHFFFAOYSA-N	262.269	0.000	0	40	CBAB	
CCCn1nc(C(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1=O	40467914	VSIIOMCWAIZPRY-SECBINFHSA-N	299.352	-0.430	0	40	CBAB	
Cc1cnc(C(=O)NC2CCN(S(C)(=O)=O)CC2)cn1	40497264	NVHXGAFJCMEVLD-UHFFFAOYSA-N	298.368	-0.061	0	40	CBAB	
CNC(=O)CCNS(=O)(=O)c1c(C)noc1C	47836132	QMJIHWLVGHYQHT-UHFFFAOYSA-N	261.303	-0.294	0	40	CBAB	
COCCN1C[C@H](C(=O)N2CC[C@@H](C(=O)O)C2)CC1=O	62118793	GJUFVMMJZOPNOC-NXEZZACHSA-N	284.312	-0.586	0	40	CBAB	
NS(=O)(=O)NC[C@H]1CN(Cc2ccccc2)CCO1	65429410	GMXKEZZIIMLBPH-LBPRGKRZSA-N	285.369	-0.320	0	40	CBAB	
C[C@@H](CNC(=O)[C@@H]1CNC(=O)N1)CN1CCCC1=O	89900631	LLDDNAZSEBJAIS-IUCAKERBSA-N	268.317	-0.958	0	40	CBAB	
O=C1NC(=O)[C@H]2[C@H]1[C@H]1[C@H]3CC[C@@H]([C@H]4C(=O)NC(=O)[C@H]34)[C@H]12	104265973	ZHARRQVQVVYNTD-GKYTZBSQSA-N	274.276	-0.950	0	40	CBAB	
Cc1cc(C(=O)N2CC[C@@H](N3C(=O)COC3=O)C2)n(C)n1	238820568	COBPOJJHLFDYLP-SECBINFHSA-N	292.295	-0.078	0	40	CBAB	
Cc1ncoc1C(=O)N1[C@H](CN)CC[C@@H]1CC(N)=O	257219327	DGKKDESSKSKJOS-BDAKNGLRSA-N	266.301	-0.210	0	40	CBAB	
Cc1nonc1CC(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1	257252295	JUGOWGJOFCDNNJ-VHSXEESVSA-N	280.284	-0.964	0	40	CBAB	
CN1CCN(C(=O)c2cccnc2)[C@H](C(=O)N(C)C)C1	257322892	WHVVJRPUDMNRAY-LBPRGKRZSA-N	276.340	-0.074	0	40	CBAB	
O=C(C[C@@H](NCCCO)C(=O)O)Nc1cccnc1	5258838	OEABNLOURKBIHX-SNVBAGLBSA-N	267.285	-0.165	0	40	CBAB	
C[C@@H](Sc1nnc(CCC(N)=O)n1C)C(N)=O	7105584	MYOXGYRIWCDZLH-RXMQYKEDSA-N	257.319	-0.801	0	40	CBAB	
O=C1CN(S(=O)(=O)Cc2ccccc2)CCN1	12950024	QLBWMTDNJSUUBD-UHFFFAOYSA-N	254.311	-0.052	0	40	CBAB	
C[C@H]1CC(=O)N=C(SCC(=O)N[C@H](C)CO)N1	16608368	AYALZGMZMKKOAN-NKWVEPMBSA-N	259.331	-0.519	0	40	CBAB	
CCCCNC(=O)CN1CCN([C@H](C)C(N)=O)CC1	23288367	HHSOPLGVWRTZCL-LLVKDONJSA-N	270.377	-0.606	0	40	CBAB	
CCNC(=O)CN(C)[C@@H](C)[C@@H](C)S(C)(=O)=O	79100327	FSBMIDMYQIMYKB-DTWKUNHWSA-N	250.364	-0.124	0	40	CBAB	
O=C(c1ccccc1)N(CCO)[C@@H]1CS(=O)(=O)C[C@@H]1O	217342992	YLFHKKWKOQEICM-NEPJUHHUSA-N	299.348	-0.721	0	40	CBAB	
CCS(=O)(=O)N1CC[C@H](O)[C@@H](NC(C)=O)CC1	257337786	YUIZKWRLXHPFPC-UWVGGRQHSA-N	264.347	-0.703	0	40	CBAB	
COCCCNC(=O)C(=O)NCCc1ccccn1	298129596	XIGUAKIVSPRCPX-UHFFFAOYSA-N	265.313	-0.107	0	40	CBAB	
CN1CCN(C[C@@H]2OC[C@H](NC3CCCC3)[C@H]2O)CC1	514288676	KFXYCAFCUXBYKH-SOUVJXGZSA-N	283.416	-0.106	0	40	CBAB	biogenic,in-vitro
CSc1[nH]c(NC(C)=O)c(C(N)=O)c1C(N)=O	5378264	IXZLQNWBFKBFIQ-UHFFFAOYSA-N	256.287	-0.107	0	40	CBAB	
CC[C@@H](C)[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O	6411846	QYLJIYOGHRGUIH-HLTSFMKQSA-N	287.364	-0.808	0	40	CBAB	endogenous,in-man
Cc1ccc2nc([C@@H](O)[C@@H](O)[C@H](O)CO)[nH]c2c1	8581240	QYMKMZDWSYJGFV-VWYCJHECSA-N	252.270	-0.381	0	40	CBAB	
CNC(=O)NCCc1ccc(S(N)(=O)=O)cc1	9875507	AFDWOVCGKMVWJZ-UHFFFAOYSA-N	257.315	-0.195	0	40	CBAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCNCC1	29480098	SDERAVMLJNQCLJ-UHFFFAOYSA-N	299.352	-0.612	0	40	CBAB	
O=C([C@H]1C[C@@H](O)CN1)N1CCN(CC2CC2)CC1	37816821	OYXMHRLOHFSKEF-VXGBXAGGSA-N	253.346	-0.737	0	40	CBAB	
CCN1C[C@@H](C(=O)N2CCO[C@H](C(=O)O)C2)CC1=O	43701886	RKUVVFFRTIZZPZ-IUCAKERBSA-N	270.285	-0.833	0	40	CBAB	
CCNC(=O)NC(=O)CN(C)[C@H]1CCCCNC1=O	58282273	UARQMIXIGGXMHC-VIFPVBQESA-N	270.333	-0.567	0	40	CBAB	
COCCN1C[C@H]2CN(Cc3nccn3C)CCN2C1=O	77266976	PPDHHKJVXKDIMG-GFCCVEGCSA-N	293.371	-0.012	0	40	CBAB	biogenic,in-vitro
CS(=O)(=O)[C@@H]1CCN(S(=O)(=O)c2cccnc2)C1	96025287	ISLNEORJFSEVRK-SNVBAGLBSA-N	290.366	-0.111	0	40	CBAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccncc3)C[C@@H]2N1C	96182505	UCPAUXGGCBSASI-UPJWGTAASA-N	288.351	-0.028	0	40	CBAB	
CS(=O)(=O)c1cn[nH]c1[C@H]1COCCN1CC(=O)O	257235289	GXFCZUHZRSJJFD-SSDOTTSWSA-N	289.313	-0.729	0	40	CBAB	
C[C@H](N)C(=O)N1CCC2(CC1)Cc1c(N)nc(N)nc1O2	257244866	INDJVBPKCFQCTI-ZETCQYMHSA-N	292.343	-0.716	0	40	CBAB	
CC(=O)N1CCN(/C=C2\SC(=O)NC2=O)CC1	618255179	QNLBZDPETFUQQJ-VURMDHGXSA-N	255.299	-0.025	0	40	CBAB	
CCOC(=O)[C@@H](C)n1cnc2c1c(=O)[nH]c(=O)n2C	40450	OGLIATBUNONCSB-ZCFIWIBFSA-N	266.257	-0.453	0	40	CBAB	
CON(C)c1nc(N(C)OC)nc(N(C)OC)n1	1638832	FOHUWLBGTPKBRH-UHFFFAOYSA-N	258.282	-0.136	0	40	CBAB	
CNC(=O)CN(C)S(=O)(=O)c1ccc(C(=O)NC)cc1	16734657	NNSZDFDMKYFDEL-UHFFFAOYSA-N	299.352	-0.587	0	40	CBAB	
NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C(=O)O)o1	20593457	HCAJMQKQMSCITK-LURJTMIESA-N	288.281	-0.384	0	40	CBAB	
CN(CC(=O)NCCCn1ccnc1)S(C)(=O)=O	22606682	SROSDZKFDAEDHJ-UHFFFAOYSA-N	274.346	-0.719	0	40	CBAB	
Cn1ccc(NC(=O)Cn2cnc3c(cnn3C)c2=O)n1	44894514	DAIIHJACCCTYLK-UHFFFAOYSA-N	287.283	-0.498	0	40	CBAB	
COCCNC(=O)CN1CCN(c2nnc(C)s2)CC1	71920839	DQVJBPGFNLVQQI-UHFFFAOYSA-N	299.400	-0.269	0	40	CBAB	
CCS(=O)(=O)CC(=O)N1CCC[C@@H](n2cncn2)C1	75602573	ACMSNRGVFBRBSM-SNVBAGLBSA-N	286.357	-0.124	0	40	CBAB	
COC(=O)CNC(=O)[C@H](C)n1nnc2ccccc2c1=O	95480539	WJFOHZZUSDURCH-QMMMGPOBSA-N	290.279	-0.358	0	40	CBAB	
COc1ncc(B(O)OC(C)(C)C(C)(C)O)cc1N	203558328	XWKUHGVRESJSNV-UHFFFAOYSA-N	268.122	-0.074	0	40	CBAB	
O=C1CC[C@H](C(=O)N2CC[C@H](Oc3cccnn3)C2)N1	225408484	AKFLQDXZHQWCMV-VHSXEESVSA-N	276.296	-0.265	0	40	CBAB	
CCOC(=O)[C@]1(COC)CCCN(CC(N)=O)C1	242001091	VCXRTMQOXJDNSS-GFCCVEGCSA-N	258.318	-0.237	0	40	CBAB	
Cn1cnc(S(=O)(=O)N[C@@H]2CCn3nccc3C2)c1	253472768	PHTCZTCFVGOZLD-SECBINFHSA-N	281.341	-0.090	0	40	CBAB	
CN(CCO)CCCNc1nc2ccccc2[n+]([O-])n1	255189754	RVDWGQMLKKDPFQ-UHFFFAOYSA-N	277.328	-0.011	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ccncc2)C1	257207416	BHQUBGWGRQRBSC-LBPRGKRZSA-N	276.340	-0.169	0	40	CBAB	
COCC(=O)N[C@@H]1CN(Cc2nccn2C(C)C)C[C@H]1O	257319966	VUUHKIFGNNGUSZ-VXGBXAGGSA-N	296.371	-0.228	0	40	CBAB	
CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)c3ccnn3C)C[C@H]2O1	585109540	WIUAWTLQACFUFF-JBLDHEPKSA-N	292.339	-0.214	0	40	CBAB	
C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(N)=O	2561172	YUWYAVYBKJFYPK-VIFPVBQESA-N	279.296	-0.097	0	40	CBAB	
CC1(C)O[C@@H]2[C@@H](CO[C@@H]2c2n[nH]c(C(N)=O)c2C(N)=O)O1	4973044	NZWPRDLZCLEPDF-AZHPSCLISA-N	296.283	-0.801	0	40	CBAB	
COCCN1C[C@H](C(=O)N(C)CC(=O)O)CC1=O	37448069	YECVDXOEFMQEBF-MRVPVSSYSA-N	258.274	-0.976	0	40	CBAB	
C[C@@H](O)CNC(=O)Nc1ccc(S(C)(=O)=O)nc1	49204146	HUTIERGOSOBVQX-SSDOTTSWSA-N	273.314	-0.013	0	40	CBAB	
C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccc2c(c1)OCO2	74756125	OVOKURYRIPZMJA-MRVPVSSYSA-N	298.320	-0.076	0	40	CBAB	
CNC(=O)[C@H]1CNCCN1C(=O)Cc1ccccc1F	89084844	KIBCFTOEBZNADI-GFCCVEGCSA-N	279.315	-0.085	0	40	CBAB	
Nc1ccccc1S(=O)(=O)N1CCN2C(=O)NC[C@H]2C1	91752339	YLWRDEXUGJRRON-VIFPVBQESA-N	296.352	-0.333	0	40	CBAB	
Cc1cc(C)nc(NN[C@H]2CS(=O)(=O)C[C@@H]2O)n1	94992686	PEXMGSDBZLXCRU-IUCAKERBSA-N	272.330	-0.832	0	40	CBAB	
CN(C)CCN1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@H]21	96054296	JVOWQNBQLXUTRZ-CABCVRRESA-N	293.415	-0.133	0	40	CBAB	
Cn1c(=O)[nH]c(C(=O)O)c(CN2CCCCC2)c1=O	222651445	APGZIBYNISHQGS-UHFFFAOYSA-N	267.285	-0.242	0	40	CBAB	
Cn1nccc1C(=O)N[C@@H]1CCCC[C@@H](O)[C@@H]1O	257273844	NIMDCPFMWSEHMX-FBIMIBRVSA-N	253.302	-0.186	0	40	CBAB	
OC[C@@H](O)[C@H](O)[C@H](O)c1cnn(-c2ccccc2)n1	4126889	JNMUJXXKLZFAIT-UTUOFQBUSA-N	265.269	-0.985	0	40	CBAB	
CCNC(=O)C(=O)NC[C@@H]1COC2(CCCC2)O1	5353407	IQRHHHDIJXNULS-SECBINFHSA-N	256.302	-0.076	0	40	CBAB	
O=C1Nc2ccc(F)cc2/C1=c1/sc2n(c1=O)CCN=2	5553053	DZNJNXCVHQOHHO-KTKRTIGZSA-N	289.291	-0.167	0	40	CBAB	
Cc1cccc(NC(=O)Cn2ccc(=O)n(C)c2=O)n1	44918227	SJQXHXAUJXBMDK-UHFFFAOYSA-N	274.280	-0.111	0	40	CBAB	
CN(C)C(=O)CN(C)S(=O)(=O)c1cnn(C)c1	48009836	MQFIKSORKWFWFH-UHFFFAOYSA-N	260.319	-0.871	0	40	CBAB	
Cc1ccc([C@]2(C)NC(=O)N(CC(N)=O)C2=O)o1	60349973	POMJMOMSSYNZFH-NSHDSACASA-N	251.242	-0.160	0	40	CBAB	
Cn1ccnc1C(=O)N1CCO[C@@](C)(C(N)=O)C1	72379841	STAFNPVAZRVDKJ-LLVKDONJSA-N	252.274	-0.864	0	40	CBAB	
C[C@](O)(CNS(=O)(=O)c1ccc(F)cc1)C(=O)O	90276783	KMNZJEFLXOWFFS-JTQLQIEISA-N	277.273	-0.060	0	40	CBAB	
C[C@H](NC(=O)c1nc[nH]n1)C(=O)N1CCCCC1	95039634	VNJQPRMGVRNJDF-QMMMGPOBSA-N	251.290	-0.065	0	40	CBAB	
NS(=O)(=O)CCNC(=O)NCc1ccccc1	95350780	OYFGPSQVXKXCLH-UHFFFAOYSA-N	257.315	-0.226	0	40	CBAB	
CN1C(=O)CO[C@H]2CN(C(=O)c3cccnc3)C[C@H]21	96246266	OKBMWIDKLCMMHB-MNOVXSKESA-N	261.281	-0.237	0	40	CBAB	
Cc1n[nH]c(N2CCN(c3ncccn3)CC2)nc1=O	96341511	BODIXWDBYLOFGD-UHFFFAOYSA-N	273.300	-0.410	0	40	CBAB	
COCc1cc(=O)nc(N2CC[C@H](C(=O)O)C2)[nH]1	96516727	ITFZOYCFKHCQSE-ZETCQYMHSA-N	253.258	-0.173	0	40	CBAB	
CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CN	218145198	JCOHYBPQAGZKPP-AGIUHOORSA-N	298.364	-0.028	0	40	CBAB	
Oc1nc([C@@H]2CNC[C@@H](O)[C@@H]2O)nc2ccccc12	253536615	YNKSWQKXYOKZKT-FBIMIBRVSA-N	261.281	-0.256	0	40	CBAB	
O=C(O)CN1CC[C@H](n2cc(Cl)c(O)nc2=O)C1=O	663220116	NSBQEMNZBBZACV-LURJTMIESA-N	287.659	-0.540	0	40	CBAB	
Cn1ccc(CC(=O)N2CCC3(CC2)CNC(=O)CO3)n1	1142068088	ZVXLRFUBDBGDHE-UHFFFAOYSA-N	292.339	-0.530	0	40	CBAB	
CCn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C	40152	QXGDSVKMCXRXMF-UHFFFAOYSA-N	283.313	-0.979	0	40	CBAB	
Cn1cnnc1SCC(=O)NC1=NC(=O)CS1	1436750	CRKYYSWNGGLEQD-UHFFFAOYSA-N	271.327	-0.347	0	40	CBAB	
O=S(=O)(NC1CCCCC1)c1nnc(O)nc1O	8649155	VCGPLFNCCMZIPR-UHFFFAOYSA-N	274.302	-0.106	0	40	CBAB	
O=S1(=O)C[C@@H]2NC(=S)N(C[C@H]3CCCO3)[C@H]2C1	37531755	PIJOLBLNQCONDY-VGMNWLOBSA-N	276.383	-0.479	0	40	CBAB	
O=C(Cn1cnnn1)NC[C@H]1Cc2ccccc2O1	40074530	ADXUXZUCTYAXLM-SNVBAGLBSA-N	259.269	-0.207	0	40	CBAB	
CCCCn1nnc(N2C[C@H](C(=O)O)CC2=O)n1	45888012	MNFQTFKDEMTZOA-SSDOTTSWSA-N	253.262	-0.089	0	40	CBAB	
COCCN1Cc2nc(N3CCOCC3)ncc2C1=O	46087989	XWQIHUGDJUPRPQ-UHFFFAOYSA-N	278.312	-0.085	0	40	CBAB	
CN(C)S(=O)(=O)NCC(C)(C)N1CCOCC1	58392435	WMBKVCCBBKVWEU-UHFFFAOYSA-N	265.379	-0.507	0	40	CBAB	
CCOC[C@H](O)CN1CCN(C(=O)C2CC2)CC1	69739912	YGFSRGWXUACUNL-GFCCVEGCSA-N	256.346	-0.062	0	40	CBAB	
Cc1ncc2c(n1)CN(C[C@@H](O)CN1CCOCC1)CC2	69779818	GJPDHFWLDGVKNC-AWEZNQCLSA-N	292.383	-0.164	0	40	CBAB	
CNC(=O)[C@]1(C)CN(C(=O)c2cnccn2)CCO1	72355830	IOXVQZDVDRBUBO-LBPRGKRZSA-N	264.285	-0.546	0	40	CBAB	
O=C(O)[C@@H]1COCCN1C(=O)CCn1ccnc1	88376092	AXTADFSZRMDGJK-VIFPVBQESA-N	253.258	-0.415	0	40	CBAB	
CN(C)CCN1C[C@@H]2CN(C(=O)[C@@H]3CCOC3)C[C@@H]2C1=O	96244964	PQOYPMDJHFMUAU-UPJWGTAASA-N	295.383	-0.499	0	40	CBAB	
CC(C)[C@H](N)C(=O)N(C)CCCS(C)(=O)=O	195554863	MJUYXVLJKBXREG-VIFPVBQESA-N	250.364	-0.137	0	40	CBAB	
CN(C)c1ccc(C(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)cn1	585287052	RSDYVPCJRQCBAD-WZRBSPASSA-N	295.339	-0.660	0	40	CBAB	
CN(C)CCN1C[C@H]2CN(C(=O)C3(F)CC3)C[C@H]2C1=O	1565545766	OFXMQJLYWJUJSZ-WDEREUQCSA-N	283.347	-0.033	0	40	CBAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)O)n(C)c1=O	160478	OSDJGKUDLAQLCL-UHFFFAOYSA-N	272.648	-0.828	0	40	CBAB	
CS(=O)(=O)NCCNS(=O)(=O)c1ccccc1	2458953	PXHJXRVHSBOBAV-UHFFFAOYSA-N	278.355	-0.486	0	40	CBAB	
CSCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	2556602	SXGAGTVDWKQYCX-BQBZGAKWSA-N	278.330	-0.499	0	40	CBAB	endogenous,in-man
O=C(O)c1nonc1NCNc1nonc1C(=O)O	16136382	KGLKTBDHUYQFFV-UHFFFAOYSA-N	270.161	-0.670	0	40	CBAB	
CCc1nnc(NC(=O)Cn2ccc(=O)n(C)c2=O)s1	30568800	UNHNBHKXZFBZME-UHFFFAOYSA-N	295.324	-0.400	0	40	CBAB	
COCCCN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21	40166578	IVQVMUUPTYURLW-SFYZADRCSA-N	264.372	-0.621	0	40	CBAB	
CNC(=O)CNC(=O)CNC(=O)c1ccccc1C	45601750	XKNNLVSXRMLYGZ-UHFFFAOYSA-N	263.297	-0.413	0	40	CBAB	
CCNC(=O)CN1CCN(Cc2nc(CC)no2)CC1	58403759	LYTFDAWIWIROJE-UHFFFAOYSA-N	281.360	-0.114	0	40	CBAB	
COCC(=O)Nc1cnc(N2CCOCC2)nc1	65225033	SVHICPCDETXXEV-UHFFFAOYSA-N	252.274	-0.102	0	40	CBAB	
COCC(=O)NC[C@H]1OC[C@@H](NCc2ccncc2)[C@@H]1O	77265360	OFUCECREWCLUIJ-BZPMIXESSA-N	295.339	-0.938	0	40	CBAB	biogenic,in-vitro
COCCNC(=O)C(=O)NCC[C@@H](O)c1ccccc1	85436505	BVUHJVGHPYIXGL-GFCCVEGCSA-N	280.324	-0.011	0	40	CBAB	
COCCNC(=O)C(=O)NC[C@@H](O)c1ccoc1	85471689	KHDLPUULXUNQHI-SECBINFHSA-N	256.258	-0.808	0	40	CBAB	
CN(C)C(=O)[C@@H]1CN(C(=O)c2cnn(C)c2)CCN1C	257309771	UCHZCEVULAMEJB-NSHDSACASA-N	279.344	-0.736	0	40	CBAB	
CC(=O)N1CCC[C@]1(CO)CC(=O)N(CCO)C(C)C	1615087543	VDLASMFBTYFMAH-CQSZACIVSA-N	286.372	-0.021	0	40	CBAB	
Cn1ccc(=NC2(C(=O)N3CCOCC3)CCNCC2)[nH]1	2055771890	HBDAQSSCCIGRJI-UHFFFAOYSA-N	293.371	-0.765	0	40	CBAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C[C@H]1O	4514129	OFEZSBMBBKLLBJ-DGAHNEANSA-N	251.246	-0.951	0	40	CBAB	
NS(=O)(=O)c1ccc(NC(=O)CCn2cnnn2)cc1	4727713	FVTNEYYVWUYFDV-UHFFFAOYSA-N	296.312	-0.651	0	40	CBAB	
CCCNC(=O)c1nnc2c(C(=O)NC)ncn2c1N	4817790	GOHNOOPYTKRGBK-UHFFFAOYSA-N	277.288	-0.794	0	40	CBAB	
O=C(O)CCCNC(=S)N[C@H]1CCS(=O)(=O)C1	5612962	UFMVTKZPFSGCEL-ZETCQYMHSA-N	280.371	-0.498	0	40	CBAB	
COCCNC(=O)Cn1cc(OC)c(=O)cc1CO	12452250	OCEGFHWFTPHAQJ-UHFFFAOYSA-N	270.285	-0.888	0	40	CBAB	biogenic
NC1=NN(c2ccccc2S(=O)(=O)O)C(=O)C1	16450274	FOMAQQJGKBUJFU-UHFFFAOYSA-N	255.255	-0.058	0	40	CBAB	
CCCn1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)n1	27971637	UOFRYGVMIPNLJD-UHFFFAOYSA-N	291.311	-0.057	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2	33330765	JZEYETJCWURTQN-DJLDLDEBSA-N	299.352	-0.161	0	40	CBAB	
COc1ccc(S(=O)(=O)NCCO)cc1NC(C)=O	35102162	CXKRWXBPYKXZEZ-UHFFFAOYSA-N	288.325	-0.076	0	40	CBAB	
COCCCNC(=O)CNC(=O)c1cc(C)nn1C	40757488	YLXXXHRYHOCFRE-UHFFFAOYSA-N	268.317	-0.389	0	40	CBAB	
CN1CC[C@H](C(=O)N2CCC[C@@H](C(N)=O)C2)CC1=O	44401582	XFFURLHSQSRWNI-VHSXEESVSA-N	267.329	-0.421	0	40	CBAB	
COC(=O)c1cccc(S(=O)(=O)N[C@@H](C)C(N)=O)c1	55414344	MIBKKZNDLRVCPD-ZETCQYMHSA-N	286.309	-0.375	0	40	CBAB	
CNC(=O)CN1CCN(c2cc(C)nc3ncnn23)CC1	72274567	WMKSOXPONYEVDF-UHFFFAOYSA-N	289.343	-0.699	0	40	CBAB	
O=C(NCCCn1cncn1)N1CCC(O)CC1	89885497	PJICLKFFJGJUNO-UHFFFAOYSA-N	253.306	-0.166	0	40	CBAB	
C[C@@H](O)CNC(=O)NC[C@H]1CCS(=O)(=O)C1	89901025	BDJCOBFACLPKPO-HTQZYQBOSA-N	250.320	-0.899	0	40	CBAB	
COCC(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cnn(C)c1	96055755	KUPPGNQWEBGGKC-WDEREUQCSA-N	278.312	-0.227	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(N)CN	252514803	DXPIRRZIEDDFJH-HBNTYKKESA-N	258.318	-0.008	0	40	CBAB	
Cc1cc(C)n(CC(=O)N2CCN(C)C[C@H](C(N)=O)C2)n1	257330441	XOLLPZVDHQHCJV-LBPRGKRZSA-N	293.371	-0.625	0	40	CBAB	
Cc1n[nH]c(C)c1CCC(=O)N(C)[C@@H]1COC[C@@H](O)[C@H]1O	585286979	PZCOYJCMXJZVBJ-BZPMIXESSA-N	297.355	-0.462	0	40	CBAB	
C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O	1576273	AYWFMKWBFAEGFI-GMSGAONNSA-N	251.286	-0.748	0	40	CBAB	
CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	2384835	QTZXSYBVOSXBEJ-WDSKDSINSA-N	264.303	-0.889	0	40	CBAB	endogenous,in-man
CC(=O)CC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)O	5633096	LPYKOJJZTPQNTA-SECBINFHSA-N	272.301	-0.303	0	40	CBAB	
COc1nc(=O)c(C)cn1[C@@H]1C[C@@H](O)[C@@H](CO)O1	28631436	OVADECQWSOWNFN-HLTSFMKQSA-N	256.258	-0.799	0	40	CBAB	
CNS(=O)(=O)c1cccc(C(=O)NCCN(C)C)c1	47652992	AONQXUGMVXTNQX-UHFFFAOYSA-N	285.369	-0.114	0	40	CBAB	
CS(=O)(=O)N1CCC[C@H](NC(=O)NC2CC2)C1	49338394	LOXKUDGMPOSVTH-VIFPVBQESA-N	261.347	-0.128	0	40	CBAB	
COC(=O)[C@H](C)CN(C)C(=O)c1nccnc1N	57309616	FJVXTVKGWHSNAN-SSDOTTSWSA-N	252.274	-0.060	0	40	CBAB	
CCNC(=O)CNC(=O)[C@H]1CCCN(C(=O)C2CC2)C1	58157539	BSDWXAPVHXWMGL-NSHDSACASA-N	281.356	-0.113	0	40	CBAB	
C1CN=C(NC[C@@H]([C@H]2CCOC2)N2CCOCC2)NC1	58393006	TXDJLBZOOKHFEN-STQMWFEESA-N	282.388	-0.337	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCc1nnc(S)o1	61957872	GDCUVCXZDRCQDM-UHFFFAOYSA-N	254.271	-0.171	0	40	CBAB	
CCc1n[nH]c([C@@H]2CN(CCS(C)(=O)=O)CCO2)n1	78892604	KAAKDKJTESOUOV-VIFPVBQESA-N	288.373	-0.215	0	40	CBAB	
CS(=O)(=O)N1C[C@H]2CCN(c3cncnc3)C(=O)[C@@H]2C1	96082077	PBODAPAQXOBAKC-MWLCHTKSSA-N	296.352	-0.279	0	40	CBAB	
O=C1[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1CCN1CCOCC1	104225448	ZWVVFZXPLQRADA-BJDJZHNGSA-N	278.308	-0.743	0	40	CBAB	
CO[C@H]1CN(S(=O)(=O)N(C)C)Cc2ccnn2C1	247978474	WSSNFPWVHDXMHQ-JTQLQIEISA-N	274.346	-0.480	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2cnccn2)CCN1C(C)C	257244816	IMYDBIVESWAODK-GFCCVEGCSA-N	291.355	-0.243	0	40	CBAB	
Cn1cc(C(=O)O)c(COCCN2CCOCC2)n1	575440953	HHPDBRIKRJTZQG-UHFFFAOYSA-N	269.301	-0.033	0	40	CBAB	
CCN(C(=O)c1cn(C)cn1)[C@@H]1COC[C@@H](O)[C@H]1O	585286609	NGVGDTPHAFBDQW-MXWKQRLJSA-N	269.301	-0.997	0	40	CBAB	
COC(=O)CNC(=O)Cn1cnc2ccccc2c1=O	109902	DCQWUAVQRKOXJO-UHFFFAOYSA-N	275.264	-0.314	0	40	CBAB	
O=C(O)CNC(=O)CNS(=O)(=O)c1ccc(F)cc1	4207014	VJGJPVSEACHTNG-UHFFFAOYSA-N	290.272	-0.695	0	40	CBAB	
COc1ccccc1CCN[C@H]1CS(=O)(=O)C[C@@H]1O	13728319	QDGHRFZMUJOVCH-RYUDHWBXSA-N	285.365	-0.015	0	40	CBAB	
O=C(O)[C@@H]1CN(C/C=C/P(=O)(O)O)CCN1	19364382	VZXMZMJSGLFKQI-QWJBODLLSA-N	250.191	-0.964	0	40	CBAB	in-vitro
NC(=O)CN1CCC(NC(=O)NCc2ccccn2)CC1	43643563	DEWYZHQUBUBNAF-UHFFFAOYSA-N	291.355	-0.170	0	40	CBAB	
O=C(CNC(=O)c1ccco1)N[C@H]1CCS(=O)(=O)C1	62063950	POCHLYYBZRIUPV-QMMMGPOBSA-N	286.309	-0.687	0	40	CBAB	
COC[C@@H](O)CNC1=NS(=O)(=O)c2ccccc21	71271522	NUFQZKNOXPYDJP-QMMMGPOBSA-N	270.310	-0.268	0	40	CBAB	
C[C@@H](Cn1ccnc1)NC(=O)[C@H]1CC(=O)N(C)C1	89904411	VTMJLZCJLCFVGM-UWVGGRQHSA-N	250.302	-0.134	0	40	CBAB	
C[C@@](O)(CNS(=O)(=O)c1ccc(F)cc1)C(=O)O	90276782	KMNZJEFLXOWFFS-SNVBAGLBSA-N	277.273	-0.060	0	40	CBAB	
O=C(NC[C@@H]1CC[C@@]2(CNCCOC2)O1)c1ccnnc1	96063494	BOOFJYAXEQHLAA-JSGCOSHPSA-N	292.339	-0.256	0	40	CBAB	
COCCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1c[nH]cn1	96081247	YEIKMQGVRKNBEJ-WDEREUQCSA-N	278.312	-0.129	0	40	CBAB	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(O)cc1)[C@H]1C[C@H]2[C@H](O)[C@@H]1O	100871252	RUZJHGZWQGZKNT-QXMWZZNTSA-N	289.287	-0.131	0	40	CBAB	
COC(=O)c1ccc([C@@H]2NN(C)[C@@H]3C(=O)NC(=O)[C@@H]32)cc1	101130118	DFONJPAUOMNJTC-VWYCJHECSA-N	289.291	-0.395	0	40	CBAB	
CNC(=O)[C@]1(C)CN(C(=O)CCc2ccnn2C)CCO1	257218931	DEWGEVPTJFTLMA-AWEZNQCLSA-N	294.355	-0.284	0	40	CBAB	
Cc1ccc(N2CCN(C)[C@H](C(=O)N(C)C)C2)nn1	257303898	SJEPTGJNFDWOAB-NSHDSACASA-N	263.345	-0.006	0	40	CBAB	
CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C1CCC1)C2	514289801	ORDSCTCOJRPGLZ-ZIAGYGMSSA-N	279.384	-0.109	0	40	CBAB	biogenic,in-vitro
C[C@]1(C(N)=O)CN(CC2(O)CCOCC2)CCO1	585263148	OSVWLTNDZKREAR-LLVKDONJSA-N	258.318	-0.896	0	40	CBAB	
NC(=O)C(C(N)=O)[C@H]1OC(=O)C(Cl)=C1Cl	3102183	NQHJCKHQUQLYDV-SCSAIBSYSA-N	253.041	-0.812	0	40	CBAB	
O=C(O)C1=C(CO)O[C@@]2(O)c3ccccc3C(=O)[C@]12O	4026729	LCIVSOVUGDIACQ-OLZOCXBDSA-N	278.216	-0.880	0	40	CBAB	biogenic
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@]2(O)[C@@H](O)[C@H]1O	4776205	GHORKSQKOQVZGB-ZFSZKFIGSA-N	298.291	-0.486	0	40	CBAB	
COCCNC(=O)NC(=O)COC(=O)C1CCC1	10808909	SDETUARHSWCBCE-UHFFFAOYSA-N	258.274	-0.198	0	40	CBAB	
Cc1noc(C(=O)NCCCN2CCOCC2)n1	20734440	SQNSOWAXXSUDCZ-UHFFFAOYSA-N	254.290	-0.170	0	40	CBAB	
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1ncn[nH]1	29667066	FYXMZMWUYOXNOI-UHFFFAOYSA-N	286.251	-0.553	0	40	CBAB	
O=C(C1=NN(c2ccccc2)C(=O)CN1)N1CCOCC1	32644984	VBARVVUDDRPHEB-UHFFFAOYSA-N	288.307	-0.205	0	40	CBAB	
CS(=O)(=O)N1CCC(NC(=O)c2cnccn2)CC1	46772106	ZRFALAYHWUDBOI-UHFFFAOYSA-N	284.341	-0.370	0	40	CBAB	
Cn1cc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)cn1	72355895	MNHPKHVZVFTACU-LLVKDONJSA-N	252.274	-0.864	0	40	CBAB	
CS(=O)(=O)NCCN1CC[C@@](O)(C(F)(F)F)C1	81085163	TWIXBGNJWDWXME-ZETCQYMHSA-N	276.280	-0.465	0	40	CBAB	
O=C(Cn1nnc2ccccc21)N1CCN(CCO)CC1	84605737	ZVJJXOQXWBOFHI-UHFFFAOYSA-N	289.339	-0.432	0	40	CBAB	
CCOC(=O)N1NC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21	217362429	WRQOPMHXPUBXBB-RITPCOANSA-N	279.343	-0.997	0	40	CBAB	
CN1CCN(Cc2ncc[nH]2)C[C@@H](C(=O)N(C)C)C1	257281751	OQVURMCWOOCYEQ-NSHDSACASA-N	265.361	-0.139	0	40	CBAB	
CN1CCN(C(=O)CCc2cccnc2)C[C@H](C(N)=O)C1	257313405	USGOBGNIKJCHTA-CYBMUJFWSA-N	290.367	-0.110	0	40	CBAB	
CCNc1nc(C(N)=O)nc(N2CCOCC2)n1	210936	USUGDNBWGHMBRT-UHFFFAOYSA-N	252.278	-0.761	0	40	CBAB	
NC(=O)c1cc[n+](CCC[n+]2ccc(C(N)=O)cc2)cc1	365424	PUDWAUKXLOUHKA-UHFFFAOYSA-P	286.335	-0.450	0	40	CBAB	
Cc1c(CC[n+]2cccc(C(N)=O)c2)[nH]c(=O)[nH]c1=O	1762425	XZPSNGICMXIJMR-UHFFFAOYSA-O	275.288	-0.999	0	40	CBAB	
O=C(O)CNC(=O)c1cccc(C(=O)NCC(=O)O)c1	4601717	JALGRXWGRUDMLW-UHFFFAOYSA-N	280.236	-0.685	0	40	CBAB	
O=C(OCC(=O)N1CCCCCC1)c1cc(=O)[nH]c(=O)[nH]1	5788172	MWLQMDZZEFLMLY-UHFFFAOYSA-N	295.295	-0.377	0	40	CBAB	
NC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1N	6312119	LDZVYTUAGWMXBT-UHFFFAOYSA-N	284.223	-0.702	0	40	CBAB	
COCCOC(=O)N[C@@]1(C)CCS(=O)(=O)C1	40168981	MOQWJKDCKPJXPO-VIFPVBQESA-N	251.304	-0.064	0	40	CBAB	
O=c1c2nnc3ccnn3c2ccn1-n1cnnc1	40388070	CCRJMTFZGGPCOH-UHFFFAOYSA-N	254.213	-0.658	0	40	CBAB	
CSN(I)C(NN)NN	44136707	YPACJFPGILTGAH-UHFFFAOYSA-N	263.108	-0.873	0	40	CBAB	in-vitro
O=C1CC[C@H](NC(=O)[C@H]2COc3ccccc3O2)C(=O)N1	89752772	MQBGPFWCSPZCCG-GZMMTYOYSA-N	290.275	-0.252	0	40	CBAB	
C[C@@H](C(=O)N1CCOCC1)n1cccc(N)c1=O	95097258	DNLLMUWPNHEHQT-VIFPVBQESA-N	251.286	-0.150	0	40	CBAB	
Cc1cnc(C(=O)N[C@]23C[C@H]2CN(S(C)(=O)=O)C3)cn1	96249234	LEBCAZFEDFACRQ-CABZTGNLSA-N	296.352	-0.451	0	40	CBAB	
O=C([C@@H]1CNCc2ccnn2C1)N1CCOCC1	306140274	UOPVDLGXKMHCIX-SNVBAGLBSA-N	250.302	-0.539	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2cccn2C)[C@@H]1O	585285977	GOAXEZYMAKYFJI-JLLWLGSASA-N	268.313	-0.223	0	40	CBAB	
Cc1n[nH]cc1CN1[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H]1CO	585295159	NPJZLLCKMAYLBW-XQHKEYJVSA-N	269.345	-0.359	0	40	CBAB	
NC(=O)CN1CCC[C@@H](NS(=O)(=O)C2CC2)C1	1889108986	ARAIVJKLAUISFJ-MRVPVSSYSA-N	261.347	-0.982	0	40	CBAB	
CCCCNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	4110838	CKRIHCSJQFWBEG-MRVPVSSYSA-N	255.361	-0.107	0	40	CBAB	
O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccccc2s1	4706010	IHLGCRTYBDAHIA-QEYWKRMJSA-N	299.304	-0.503	0	40	CBAB	in-vitro
CN(c1cnns1)N(S(C)(=O)=O)S(C)(=O)=O	8857043	IOUBZYZQAOLUBF-UHFFFAOYSA-N	286.360	-0.890	0	40	CBAB	
COC(=O)[C@@H](CO)NC(=O)Cc1csc2nc(C)cn12	9516415	YLWGMIHBCIDSGB-SECBINFHSA-N	297.336	-0.103	0	40	CBAB	
CNC(=O)CSc1nnc(C2CC2)n1CCC(N)=O	28907632	WNKRXIGZDPIPGY-UHFFFAOYSA-N	283.357	-0.131	0	40	CBAB	
O=C(Cn1nc2c(cc1=O)CNCC2)N1CCCC1	63169732	SIUVOORTWBFPLE-UHFFFAOYSA-N	262.313	-0.489	0	40	CBAB	in-vitro
CN1N=C(C(=O)N[C@H]2CCc3nccn3C2)CCC1=O	65466505	WHVDDGDRSRCGNE-VIFPVBQESA-N	275.312	-0.078	0	40	CBAB	
C[C@@H]1C[C@H](N2CCO[C@H](Cn3cncn3)C2)C(=O)O1	72253375	RYRJSDFWIJZPQJ-VWYCJHECSA-N	266.301	-0.317	0	40	CBAB	
CC(C)N1CCN(C(=O)c2cnccn2)[C@H](C(N)=O)C1	72350914	BHVQAFNYQCRJLH-NSHDSACASA-N	277.328	-0.503	0	40	CBAB	
NC(=O)Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12	72397369	KCILYOMNQNJPPF-UHFFFAOYSA-N	284.279	-0.901	0	40	CBAB	
Cc1nc2ccc(F)cc2c(=O)n1CC(=O)NCCO	95480635	RFSXMCYNHHTYRN-UHFFFAOYSA-N	279.271	-0.047	0	40	CBAB	
C[C@](N)(C(=O)N1CCN(C2CC2)C(=O)C1)C1CC1	97020211	MFKVINOKNWMJRL-CYBMUJFWSA-N	251.330	-0.053	0	40	CBAB	
Cc1c[nH]c([C@H]2CN(C(=O)CN3CCOCC3)CCO2)n1	257223203	DWIXFXWBKSBJQW-GFCCVEGCSA-N	294.355	-0.050	0	40	CBAB	
CN1CCN(C(=O)c2cccc(O)n2)C[C@@H](C(N)=O)C1	257316315	VFAXLQFHQAHZCZ-VIFPVBQESA-N	278.312	-0.724	0	40	CBAB	
CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H](O)CO	5227887	MWHWTXULRQTAPZ-SPFKKGSWSA-N	262.258	-0.852	0	40	CBAB	in-vitro
CS(=O)(=O)CC[C@@H](N)C(=O)NC1CCOCC1	36319718	NJAWPLNALCSSRI-SECBINFHSA-N	264.347	-0.956	0	40	CBAB	in-vitro
COCCc1noc([C@@H](N)CCS(C)(=O)=O)n1	42436190	WQRJKKZYQGGURN-ZETCQYMHSA-N	263.319	-0.307	0	40	CBAB	
C[C@@H](C(=O)NCC(C)(C)N1CCN(C)CC1)n1cncn1	42543636	RRJCQIXPYUCOJB-LBPRGKRZSA-N	294.403	-0.019	0	40	CBAB	
Cn1cc(C(=O)NC2CCN(CCC(N)=O)CC2)cn1	47950805	MUJMMLMSLUQGDX-UHFFFAOYSA-N	279.344	-0.510	0	40	CBAB	
Cc1nc(S(=O)(=O)N[C@H]2CCCNC2)cn1C	50252931	WMLPNLGWRWOCED-VIFPVBQESA-N	258.347	-0.241	0	40	CBAB	
COCC[C@H](NC(=O)[C@@H]1CC(=O)N(C(C)C)C1)C(=O)O	52785006	QGGUJNPPVJNDAE-ZJUUUORDSA-N	286.328	-0.151	0	40	CBAB	
CC(C)[C@@H]1NC(=O)N(CCN(C)S(C)(=O)=O)C1=O	89801921	OUKOEYJIGKDUAE-QMMMGPOBSA-N	277.346	-0.546	0	40	CBAB	
CC(=O)c1ccc(S(=O)(=O)N2C[C@H](O)[C@H](O)C2)cc1	93091814	HWOCAAAJNVFBCQ-TXEJJXNPSA-N	285.321	-0.385	0	40	CBAB	
CC(NCCCn1ccnc1)=C1C(=O)NC(=O)NC1=O	101064823	DHZUMGMDPWVRQH-UHFFFAOYSA-N	277.284	-0.497	0	40	CBAB	
CC(C)Nc1ncc(CN[C@H](CO)C(=O)O)cn1	218765611	PXZJGXQKDYSJKC-SECBINFHSA-N	254.290	-0.168	0	40	CBAB	
N[C@@H]1C[C@H](O)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1	257299865	RRZIPLKJQHCTOP-QPSCCSFWSA-N	277.368	-0.370	0	40	CBAB	
CN1CCN(C(=O)Cc2ccc(F)cc2)[C@H](C(N)=O)C1	257329176	XIVAFJLHERIKPV-LBPRGKRZSA-N	279.315	-0.004	0	40	CBAB	
COCc1nsc(N2CC(C(=O)N3CCOCC3)C2)n1	2298192562	ONEKAEWRMDDJES-UHFFFAOYSA-N	298.368	-0.021	0	40	CBAB	
O=C(O)c1ccc(N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1	66	HLDUHCYBUVVDOT-YTWAJWBKSA-N	269.253	-0.764	0	40	CBAB	in-man
COC(=O)C(O)(NC(=O)c1ccccc1)C(=O)OC	501136	DRMVLAHXYSLMFA-UHFFFAOYSA-N	267.237	-0.549	0	40	CBAB	
COCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	2384439	WXTPPDPYUDOHOC-UOKLYIGXSA-N	253.254	-0.501	0	40	CBAB	
C[C@H]1CN(C(=S)c2cn(NCCO)nn2)C[C@H](C)O1	3767315	ACEYZFBNWKCXMQ-IUCAKERBSA-N	285.373	-0.401	0	40	CBAB	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H]2CC[C@H]1N2C	12672111	GFZRMTCBJHINDD-OJOKCITNSA-N	255.270	-0.390	0	40	CBAB	in-vitro
CCc1cnc2c(c1NCCO)c(=O)n(C)c(=O)n2C	22767698	FPMZQNPBQYXPIF-UHFFFAOYSA-N	278.312	-0.401	0	40	CBAB	
O=C1COc2ccc(S(=O)(=O)N3CCNCC3)cc2N1	32918097	WNBGZYXOZPFBAD-UHFFFAOYSA-N	297.336	-0.389	0	40	CBAB	
CS(=O)(=O)N1CCC(CN2CCOCC2)CC1	36103535	CKNNSVBHCUYEDS-UHFFFAOYSA-N	262.375	-0.010	0	40	CBAB	
CNC(=O)CN1CCC(NC(=O)c2cc(C)on2)CC1	46448813	HNDMZMWXTSBNRO-UHFFFAOYSA-N	280.328	-0.077	0	40	CBAB	
C[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1cccnc1	48101231	ZGEBGILJPMJFDC-SNVBAGLBSA-N	288.307	-0.181	0	40	CBAB	
CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1c[nH]c(=O)[nH]c1=O	61721511	HGMIOBADWSHESY-WDSKDSINSA-N	267.241	-0.642	0	40	CBAB	
COC[C@H](O)CN1CCN(CC(=O)NC2CCCC2)CC1	72406272	JXRIFSIZWPIGGI-CQSZACIVSA-N	299.415	-0.330	0	40	CBAB	
O=C(CNC(=O)Nc1nnc(C2CC2)s1)NCCO	79107164	DHYDHZCSECHFMC-UHFFFAOYSA-N	285.329	-0.355	0	40	CBAB	
CC[C@@H]1C(=O)NCCN1C(=O)c1csc(CCN)n1	90954567	LNHGPZHBJKMISH-SECBINFHSA-N	282.369	-0.005	0	40	CBAB	
O=C(O)C[C@@H]1CN(C(=O)CN2CSCC2=O)CCO1	91292438	IVJPSQVNJSTBKD-MRVPVSSYSA-N	288.325	-0.779	0	40	CBAB	
CCOC(=O)C1=C(NNC(N)=S)C2CCN1CC2	104096342	BNCRHKWKFNDULM-UHFFFAOYSA-N	270.358	-0.176	0	40	CBAB	
O=C(O)c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1	240825179	QNUBRHYSSHJWDH-VPOLOUISSA-N	269.253	-0.764	0	40	CBAB	
CN1Cc2cncn2[C@@H](C(=O)N2CCOCC2)C1	248095176	XHPNKOLRALXQTG-LLVKDONJSA-N	250.302	-0.272	0	40	CBAB	
CN(C)S(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)CO2	255187509	FABIYWXVPKGVTC-UHFFFAOYSA-N	293.322	-0.005	0	40	CBAB	
Cn1cc(C(O)(Cn2cncn2)Cn2cncn2)cn1	256049687	AYPKRMBBDGFIPD-UHFFFAOYSA-N	274.288	-0.809	0	40	CBAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)[C@H]3C[C@@H]3C)C2)CN1C	585094420	MNNKSXRAXCMOSD-DCAQKATOSA-N	281.356	-0.700	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cnn(C)c2C)[C@@H]1O	585285327	BFIIEQWNMIRDDP-UTUOFQBUSA-N	283.328	-0.425	0	40	CBAB	
CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)[C@@H]3CCOC3)C[C@H]12	1272052513	FJVVVQKVIRFLFF-KXUCPTDWSA-N	281.312	-0.676	0	40	CBAB	
O=C(c1ccc(O)nn1)N1CCN(c2ncccn2)CC1	544373	VCGRBYOLNRBZTI-UHFFFAOYSA-N	286.295	-0.065	0	40	CBAB	
COS(=O)(=O)N(C)c1nc(N(C)C)nc(N(C)C)n1	1584940	SSIQLCKMTCKBNV-UHFFFAOYSA-N	290.349	-0.669	0	40	CBAB	
COc1ccc(C(=O)O[C@H]2[C@@H](OC)OC[C@@H](O)[C@@H]2O)cc1	4933705	SUPLYEZVLKNYNH-CZXHOFHRSA-N	298.291	-0.055	0	40	CBAB	
CCOC(=O)CNC(=O)[C@@H]1CC(=O)N(C(C)C)C1	8273057	CSVKVGOYLDDJJY-SECBINFHSA-N	256.302	-0.077	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1	9214236	OLXZPDWKRNYJJZ-QYNIQEEDSA-N	251.246	-0.951	0	40	CBAB	biogenic,in-vitro
Cn1c(=O)c2c(nc(O[C@H]3CCC=CO3)n2C)n(C)c1=O	13209758	GPWXHOLHOLBUHO-QMMMGPOBSA-N	292.295	0.000	0	40	CBAB	
NCCCC(=O)N1CCOCCOCCOCC1	39988483	ANSSBIGVJUHXAW-UHFFFAOYSA-N	260.334	-0.383	0	40	CBAB	
O=C(Cn1cnnn1)NC[C@@H]1Cc2ccccc2O1	40074531	ADXUXZUCTYAXLM-JTQLQIEISA-N	259.269	-0.207	0	40	CBAB	
C[C@@H](Cn1cccn1)NS(=O)(=O)N1CCOCC1	45742037	BMJMWPNOUCNUET-JTQLQIEISA-N	274.346	-0.562	0	40	CBAB	
COCCCNC(=O)[C@H]1CCCCN1S(C)(=O)=O	46628673	UWGMDADZZBQRRM-SNVBAGLBSA-N	278.374	-0.047	0	40	CBAB	
CCC(=O)N1CCN(C(=O)CNC(=O)C2CC2)CC1	58341239	JEEXYMDLVVHPDF-UHFFFAOYSA-N	267.329	-0.407	0	40	CBAB	
CC(=O)NCC(=O)N1CCO[C@H](c2nc(C)n[nH]2)C1	76045163	BZCMUTLDECGYFI-VIFPVBQESA-N	267.289	-0.851	0	40	CBAB	
NC(=O)[C@@H]1CNCCN1C(=O)c1ccc(F)cc1	88661969	LIZKGDRSTNIFBZ-JTQLQIEISA-N	251.261	-0.275	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN(Cc2cnn(C)c2)C1	257224447	FBWHYPATEXKKBV-LBPRGKRZSA-N	265.361	-0.470	0	40	CBAB	
CN(C)C(=O)N[C@H]1COCc2c1cnn2CCO	306143746	YLHDFWBOOBOXPT-VIFPVBQESA-N	254.290	-0.282	0	40	CBAB	
O=S(=O)(N1CCOCC1)N1CCN(CCF)CC1	407947278	DCFMIWUZXUDWEY-UHFFFAOYSA-N	281.353	-0.850	0	40	CBAB	
Cc1cc(NC(=O)N[C@@H]2C=CS(=O)(=O)C2)no1	575423968	IIURWDTVXVFRGJ-SSDOTTSWSA-N	257.271	0.415	0	40	CBAB	
O=C(O)Cn1cc(NC(=O)CN2CCCCC2=O)cn1	647745732	NHJKFVJKNHJJFX-UHFFFAOYSA-N	280.284	-0.081	0	40	CBAB	
CN1CC[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2C1=O	1565548519	ZQDPCWALECMFNC-JCIQBVFBSA-N	264.325	-0.185	0	40	CBAB	
Cn1cnc(N2CC(C(=O)N3CCOCC3)C2)cc1=O	2298034792	HKFKJUXYGXQTCE-UHFFFAOYSA-N	278.312	-0.925	0	40	CBAB	
N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O	1579639	HWMGTNOVUDIKRE-ZJUUUORDSA-N	280.280	-0.400	0	40	CBAB	endogenous,in-man
CC1(C)C[C@H](C(=O)N[C@H](CO)[C@@H](O)CO)C(C)(C)N1O	2016046	AMPRMQJPOQBXQE-BBBLOLIVSA-N	290.360	-0.915	0	40	CBAB	in-man
CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](C)O	4318063	GNSCWTBUCLMAME-ZETCQYMHSA-N	281.316	-0.374	0	40	CBAB	
CO[C@H]1O[C@@H]2COCO[C@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O	5202055	UXVNCXFWXYDQRO-ZIQFBCGOSA-N	290.268	-0.406	0	40	CBAB	
O=C(c1cccnc1)n1cnc2c(=O)[nH]c(=O)[nH]c21	5896465	OUALXZYWLORPAP-UHFFFAOYSA-N	257.209	-0.504	0	40	CBAB	
NC[C@H](O)COCC1CCC(COC[C@@H](O)CN)CC1	26895268	BZXOASFTMQHWBY-HOAMVYINSA-N	290.404	-0.535	0	40	CBAB	
O=CN1CCN(S(=O)(=O)c2cccnc2)CC1	32912778	PRLAHNKTPHXKCT-UHFFFAOYSA-N	255.299	-0.456	0	40	CBAB	
CCCCn1c(N)nc2c1c(=O)n(C)c(=O)n2C	34407360	RXQSOBVMWIBWAU-UHFFFAOYSA-N	251.290	-0.184	0	40	CBAB	
COc1ccccc1C(=O)N1CCNC[C@H]1C(N)=O	88662696	XRZDRLXICYUZQC-JTQLQIEISA-N	263.297	-0.406	0	40	CBAB	
Cn1cnnc1CN1CCN(C(=O)[C@H]2CCCO2)CC1	89761934	UXPUUKJMWHTZBF-LLVKDONJSA-N	279.344	-0.362	0	40	CBAB	
COCCNC(=O)[C@]12COC[C@H]1CN(c1ncccn1)C2	96110030	BSINRPSYVQTFKR-BXUZGUMPSA-N	292.339	-0.308	0	40	CBAB	
COCC(=O)N1C[C@H]2CN(c3cnn(C)c3)C(=O)[C@H]2C1	96245249	YODFDCXWXXWTOH-ONGXEEELSA-N	278.312	-0.512	0	40	CBAB	
CC(C)N1C[C@H](C(=O)NCc2cn[nH]n2)CC1=O	97011433	YKZMKPYNOUTBBP-MRVPVSSYSA-N	251.290	-0.322	0	40	CBAB	
CC(NC[C@@H]1CCCO1)=C1C(=O)NC(=O)NC1=O	101039313	CADBYXBGFREYKA-ZETCQYMHSA-N	253.258	-0.605	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(CN)CO	218132309	RMOFMFALAKCNGT-FRRDWIJNSA-N	299.348	-0.137	0	40	CBAB	
CS(=O)(=O)N1CCO[C@H](c2cccc(N)n2)C1	257326346	WWWLVOIDWLGUQQ-VIFPVBQESA-N	257.315	-0.003	0	40	CBAB	
CC(=O)NCC(=O)N1CCC[C@H](Oc2ccncn2)C1	575610599	WGILOXMXFNWLOP-NSHDSACASA-N	278.312	-0.018	0	40	CBAB	
O=C(O)CNC(=O)CNC(=O)CCc1ccccc1	13944072	QSTWSYIYIMOCMB-UHFFFAOYSA-N	264.281	-0.064	0	40	CBAB	
COc1cc2c(=O)n(CCO)c(=O)n(C)c2cc1OC	70666231	KXEMIMMWMMKJQL-UHFFFAOYSA-N	280.280	-0.290	0	40	CBAB	biogenic
Cn1nc(C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)ccc1=O	75158413	WYEYMLPIVAFTPR-MRVPVSSYSA-N	276.296	-0.727	0	40	CBAB	
CN(C)C(=O)N1CC2(CCN(S(C)(=O)=O)C2)C1	96070864	RYWPNMSSLLQDTC-UHFFFAOYSA-N	261.347	-0.365	0	40	CBAB	
COC[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)CNC(C)=O	96249901	ZXQGOTBLMCQULT-MDZLAQPJSA-N	270.329	-0.225	0	40	CBAB	
CCOC(=O)C1=NN(C(C)=O)[C@@H]2C(=O)N(CC)C(=O)[C@@H]12	101264652	DARRYBPJUZOVNI-CBAPKCEASA-N	281.268	-0.859	0	40	CBAB	
NCc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	113913998	TUMJPYMYNBEMDD-VIFPVBQESA-N	287.275	-0.454	0	40	CBAB	
COc1ccc2nnc(CNC(=O)c3cn(C)nn3)n2n1	238845607	IGCJNOCHBWCCNC-UHFFFAOYSA-N	288.271	-0.809	0	40	CBAB	
O=C1NC(=O)C2(CC3(C2)CC(C(=O)O)(C(=O)O)C3)N1	1740818137	GIUXFDOYNNZUMS-UHFFFAOYSA-N	268.225	-0.706	0	40	CBAB	
O=C1CN(CCO)CC(=O)N2Cc3ccccc3CN12	1579242	CPPJSKZWQSWYOZ-UHFFFAOYSA-N	275.308	-0.420	0	40	CBAB	
NC(=O)CNC(=O)CCC(=O)NC1CCCCC1	4673247	KSULIUULWJBCBW-UHFFFAOYSA-N	255.318	-0.183	0	40	CBAB	
COC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CC(=O)N2	8059895	NMYNKACIDRDAQJ-UHFFFAOYSA-N	298.320	-0.025	0	40	CBAB	
C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCCCO	8238938	ZXJVTPVKRPWGRG-JTQLQIEISA-N	286.353	-0.148	0	40	CBAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(N)=O)cc1OC	8243043	ADSKDXGULBOUQT-SSDOTTSWSA-N	288.325	-0.144	0	40	CBAB	
O=C(CNc1nc(Cl)nc2[nH]cnc12)NCCCO	9476665	LUJCRALUTFSTLO-UHFFFAOYSA-N	284.707	-0.083	0	40	CBAB	
CCN1CCN(c2nc(CC(=O)OC)cc(=O)[nH]2)CC1	14608513	WRVQTCSXOYAEGO-UHFFFAOYSA-N	280.328	-0.373	0	40	CBAB	
N[C@H](Cc1ccccc1)C(=O)N1CCN(CCO)CC1	35609644	KLPQYVVLHNUHPX-CQSZACIVSA-N	277.368	-0.307	0	40	CBAB	
COC(=O)C[C@H]1CN=C(N2CCSCC2)NC1=O	40175458	ZEVZXHSKYDYGCF-QMMMGPOBSA-N	271.342	-0.300	0	40	CBAB	
C[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccncc1	65439913	UVIUVUWAWIFXTA-VIFPVBQESA-N	274.280	-0.191	0	40	CBAB	
CN1CCN(C[C@@H](O)CN2CCc3c(ncn3C)C2)CC1	71880894	MLTUOCASLUJSDF-CYBMUJFWSA-N	293.415	-0.614	0	40	CBAB	
Cn1cnnc1CNC(=O)c1cc2c([nH]c1=O)CCC2	89761937	DDSLFOBBHPWFSC-UHFFFAOYSA-N	273.296	-0.078	0	40	CBAB	
Cc1cc(C(=O)O)c(=O)n(CC(=O)NC[C@@H]2CCCO2)n1	225961771	LYRUSKMXVHWSSB-VIFPVBQESA-N	295.295	-0.455	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)c2cnc(C(C)C)nc2)C[C@H]1O	257222600	DTYCYQPJKOIAHI-VXGBXAGGSA-N	292.339	-0.079	0	40	CBAB	
CCn1nc(C(=O)NCc2nnc(C)o2)ccc1=O	585188340	FXRZDFDKZIOBMF-UHFFFAOYSA-N	263.257	-0.115	0	40	CBAB	
CCn1nc(N)cc1C(=O)NCCN1CCOCC1	685936631	MDQUEABQSXRBLG-UHFFFAOYSA-N	267.333	-0.453	0	40	CBAB	
O=C1N[C@H]2NC(=O)N([C@@H](Cc3ccccc3)C(=O)O)[C@H]2N1	4029572	KQWXKPHPXIJLNH-LPEHRKFASA-N	290.279	-0.328	0	40	CBAB	biogenic
COC(=O)[C@H]1[C@@H]2N(CCC2(OC)OC)O[C@H]1CO	5519029	CPIBOWRXUISQIH-YIZRAAEISA-N	261.274	-0.855	0	40	CBAB	
C=COC[C@H]1Cn2c(nc3c2c(=O)n(C)c(=O)n3C)O1	6444961	DGOMLEHUTXEKOZ-SSDOTTSWSA-N	278.268	-0.645	0	40	CBAB	
O=C(/C=c1\sc2n(c1=O)CCN=2)Nc1ccccc1	14010923	RQGXKWVCENBSRG-NTMALXAHSA-N	273.317	-0.038	0	40	CBAB	
COC(=O)CCN(CC(C)C)C(=O)Cn1cnnn1	55721831	WPPFDEYADQBMLR-UHFFFAOYSA-N	269.305	-0.279	0	40	CBAB	
Cn1cc2c(n1)[C@@H](C(=O)N1CCOCC1)CNC2	72352159	WNAIGFVFIKOKSF-JTQLQIEISA-N	250.302	-0.534	0	40	CBAB	
NCCC(=O)N1CCC2(CC1)Cc1c(N)nc(N)nc1O2	257218036	DBPOOUYENFUZKS-UHFFFAOYSA-N	292.343	-0.714	0	40	CBAB	
Cn1c(=O)c2c(ncn2CCCC(=O)O)n(C)c1=O	3394292	KCQMWMWEALWVLJ-UHFFFAOYSA-N	266.257	-0.702	0	40	CBAB	
CC1(C)O[C@H]2CO[C@@H](CNS(C)(=O)=O)[C@@H]2O1	4972648	AGROKQPECAVRIS-FXQIFTODSA-N	251.304	-0.546	0	40	CBAB	
NC(=O)CCN1CCN(C(=O)Cc2cccnc2)CC1	19801875	MRRQCLBODRVGDT-UHFFFAOYSA-N	276.340	-0.356	0	40	CBAB	
CC[C@@H](C)NC(=O)C(=O)NCCN1CCOCC1	19831311	IJGJUKZKGQSHFV-SNVBAGLBSA-N	257.334	-0.651	0	40	CBAB	
CC(=O)N[C@@H]1CCCN(C[C@H](O)Cn2cccn2)C1	48262227	ZNMSRXXBJYVDOK-OLZOCXBDSA-N	266.345	-0.156	0	40	CBAB	
O=C(Cn1cnnn1)N1CCC(CN2CCOCC2)CC1	48481667	MZPZLNVUDRYEHS-UHFFFAOYSA-N	294.359	-0.756	0	40	CBAB	
CC(=O)Nc1ccc(OC[C@@H](O)CN(C)CC(N)=O)cc1	51827634	KNIJOXDZBASXRJ-LBPRGKRZSA-N	295.339	-0.198	0	40	CBAB	
O=C([C@H]1CC2(CCNCC2)CN1)N1CC(n2cccn2)C1	72129627	CJPLRZWQEZAHAR-CYBMUJFWSA-N	289.383	-0.002	0	40	CBAB	
O=C1CC[C@@H](NC(=O)[C@H]2COc3ccccc3O2)C(=O)N1	89752768	MQBGPFWCSPZCCG-LDYMZIIASA-N	290.275	-0.252	0	40	CBAB	
COCC(=O)N1CC[C@@H](O)[C@@H]1Cc1cnn(C)c1	96061628	FPLJLUUOAZVBNY-WDEREUQCSA-N	253.302	-0.429	0	40	CBAB	
CCC(=O)N1CCO[C@@]2(COCCN(CC(=O)NC)C2)C1	96076661	VAJYLJCKABEYGF-CQSZACIVSA-N	299.371	-0.928	0	40	CBAB	
CCN(CCO)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O	98077131	HWIGCPZULWECBZ-UHFFFAOYSA-N	291.307	-0.469	0	40	CBAB	
CCOC(=O)CSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	100702658	WDZPRUYBWRCQBQ-UHFFFAOYSA-N	298.324	-0.385	0	40	CBAB	
CC1(C)OC(=O)C(=C(N)Cn2cncn2)C(=O)O1	100913728	YGKAKJFOVKXCLI-UHFFFAOYSA-N	252.230	-0.673	0	40	CBAB	
CSC1=CS(=O)(=O)[C@H]2SC(N)=N[C@@]12O	136255953	LDNNDYTWOBJNPD-INEUFUBQSA-N	252.342	-0.305	0	40	CBAB	
COC(=O)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C	166233452	CJRMRCKYHVRIFE-FXQIFTODSA-N	261.274	-0.500	0	40	CBAB	
Cc1ccc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)nc1	585285147	MXMDQQMHNJMVKP-JLLWLGSASA-N	266.297	-0.512	0	40	CBAB	
CC(=O)c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	900250	GOZCEKPKECLKNO-HPCHECBXSA-N	298.291	-0.932	0	40	CBAB	
O=C(O)CNC(=O)CNS(=O)(=O)/C=C/c1ccccc1	4206431	RNZRVTZGMJXIGG-VOTSOKGWSA-N	298.320	-0.223	0	40	CBAB	
O=C(O)C[C@@H](C[S@](=O)CP(=O)(O)O)C(=O)O	5502155	ZSUMMIONAWKOPK-FOIQGAMDSA-N	274.187	-0.954	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1O	5941273	OFEZSBMBBKLLBJ-JFWOZONXSA-N	251.246	-0.951	0	40	CBAB	biogenic,investigational
COC(=O)CSc1nc2[nH]c(C)c(CCO)c(=O)n2n1	10338668	XEFKXMCTTXDJBH-UHFFFAOYSA-N	298.324	-0.474	0	40	CBAB	
Cc1nc2n(n1)[C@@H](C(=O)NC[C@@H]1CCCO1)CC(=O)N2	17008089	GIOWTLYFWVQVRU-DTWKUNHWSA-N	279.300	-0.235	0	40	CBAB	
CCNC(=O)CNC(=O)CNC(=O)c1cccs1	23028526	KTERDFVSRBYWKF-UHFFFAOYSA-N	269.326	-0.270	0	40	CBAB	
O=C([C@@H]1COc2ccccc2O1)N1CCN(CCO)CC1	35107175	UCXYNDQZJIOVOB-AWEZNQCLSA-N	292.335	-0.037	0	40	CBAB	
CC(=O)NCCNC(=O)CN(C[C@H]1CCOC1)C1CC1	40105890	QSUCXPPVSAUHOB-GFCCVEGCSA-N	283.372	-0.260	0	40	CBAB	
Cc1cc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)n(C)n1	47489573	OSKDINNZFOYCPH-UHFFFAOYSA-N	291.311	-0.015	0	40	CBAB	
CN(CC(=O)NC[C@@H]1CCN(C2CC2)C1)S(C)(=O)=O	58367296	DSBASCKMKPPWJJ-JTQLQIEISA-N	289.401	-0.522	0	40	CBAB	
O=C([C@H]1CSCN1)N1CC[C@H](N2CCOCC2)C1	62976770	YVGQVFCEXGPBCH-WDEREUQCSA-N	271.386	-0.418	0	40	CBAB	
Cc1cccc(CCNC(=O)NC(C(N)=O)C(N)=O)c1	65537109	JELLZNCIPFYNHR-UHFFFAOYSA-N	278.312	-0.824	0	40	CBAB	
O=C(NC[C@H](O)Cc1ccccc1)C(=O)NC1CC1	70639366	XEOYLTLSVRTVKP-GFCCVEGCSA-N	262.309	-0.015	0	40	CBAB	
O=C(O)[C@H]1COCCN1C(=O)Cc1cccnc1	88374473	JQGWGMVTPJFGGE-SNVBAGLBSA-N	250.254	-0.064	0	40	CBAB	
C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1CC=CCC1	95466155	JEECSYLNDOMWDC-MNOVXSKESA-N	272.370	-0.060	0	40	CBAB	
COC(CNC(=O)c1ccc(-n2cncn2)nn1)OC	96097808	OFAJFOFGDHBDCV-UHFFFAOYSA-N	278.272	-0.594	0	40	CBAB	
COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1csnn1	96245845	QXWNJJODWIGGOE-NXEZZACHSA-N	296.352	0.000	0	40	CBAB	
COc1ccc(NC(=O)C(=O)NCC(=O)O)cc1	96511698	QQGSVMLNMKRRCS-UHFFFAOYSA-N	252.226	-0.166	0	40	CBAB	
CNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cn(C)cn1	257219123	DFRFLKQKHWRERJ-VIFPVBQESA-N	286.357	-0.291	0	40	CBAB	
CNC(=O)[C@]1(C)CN(C(=O)c2ccnn2C)CCO1	257276046	NSDMBTJAEFEWED-LBPRGKRZSA-N	266.301	-0.603	0	40	CBAB	
CN1CCN(S(=O)(=O)c2cccnc2)C[C@H](C(N)=O)C1	257301196	RXJJKTUEFXBVTO-SNVBAGLBSA-N	298.368	-0.881	0	40	CBAB	
NC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)O)cc2)CCO1	262320424	RRNRGOBLENYKBZ-JTQLQIEISA-N	278.264	-0.289	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)Cc2c[nH]nc2C)[C@@H]1O	585291678	RIZSZVQZUWWISH-UTUOFQBUSA-N	255.318	-0.075	0	40	CBAB	
CC1(C)C[C@@H]2CN(C(=O)[C@H](N)CC(N)=O)CC[C@@H]2O1	585292119	YGHQSQXEMMZVKZ-BBBLOLIVSA-N	269.345	-0.395	0	40	CBAB	
CCc1ncnc(N2C[C@@H]3C(=O)NC(=O)[C@H]3C2)c1F	1888890230	NXCZYYNVPDHBAH-BQBZGAKWSA-N	264.260	-0.113	0	40	CBAB	
Cc1nn2c(=O)/c(=C/c3ccco3)sc2nc1=O	138141	UOCYUBIFMWWDQB-YVMONPNESA-N	261.262	-0.040	0	40	CBAB	
CCS(=O)(=O)C(=C1NCCO1)S(=O)(=O)CC	285237	KBMSKQFIAMIMHL-UHFFFAOYSA-N	269.344	-0.398	0	40	CBAB	
O[C@H]1COCC[C@](O)(CNCc2ccccc2)[C@H]1O	1558531	HLWVESJXAGZNCN-IHRRRGAJSA-N	267.325	-0.351	0	40	CBAB	
CC(=O)O[C@H]1[C@@H](OC(C)=O)N(C(C)=O)C(=O)N1C(C)=O	13116469	YFVKOCQCCWOKII-AOOOYVTPSA-N	286.240	-0.405	0	40	CBAB	
Cc1cc(O)nc(-n2[nH]c(=O)c3nccnc3c2=O)n1	16283995	RHFOOWVKVNWANJ-UHFFFAOYSA-N	272.224	-0.727	0	40	CBAB	
C1OC[C@@H]([C@@H]2OCO[C@@H]2[C@@H]2OCO[C@@H]2[C@@H]2COCO2)O1	17158654	DVCKAQMOLVJADV-IQMQYZSSSA-N	290.268	-0.785	0	40	CBAB	
NC(=O)CCN1CCN(C(=O)c2cccnc2)CC1	19801771	XKYHTIQYXRLDTB-UHFFFAOYSA-N	262.313	-0.285	0	40	CBAB	
O=C(O)c1ccccc1N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	26475704	TZQXBPJFWCSNDR-ZRUFSTJUSA-N	269.253	-0.764	0	40	CBAB	
CC(=O)Nc1nc(C(=O)N2CCNC(=O)C2)cs1	32914283	AOLFNTLVWRDEDI-UHFFFAOYSA-N	268.298	-0.327	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NCCC(=O)O	37434077	GAYUQKRYDOLCHL-SSDOTTSWSA-N	264.303	-0.999	0	40	CBAB	
CC(=O)N1CCN(CCNC(=O)c2cc(C)no2)CC1	45852969	BLBYAOHHLUFZTE-UHFFFAOYSA-N	280.328	-0.123	0	40	CBAB	
COCCNC(=O)CNC[C@H]1CNc2cc(C)nn2C1	58298901	NOXGBTMZHSMJMA-NSHDSACASA-N	281.360	-0.415	0	40	CBAB	
Cc1nc(S(=O)(=O)N2CC[C@@H](C(=O)O)C2)cn1C	62132739	XOWMFVTYMINSSU-MRVPVSSYSA-N	273.314	-0.176	0	40	CBAB	
COCCCS(=O)(=O)N1CCN([C@H](C)C(=O)O)CC1	71235172	AFNSPNJQIHJIGR-SNVBAGLBSA-N	294.373	-0.557	0	40	CBAB	
C[C@@H]1NC(=O)COC12CCN(C(=O)c1cnccn1)CC2	96062207	MAYDKRPQAMUNGO-JTQLQIEISA-N	290.323	-0.014	0	40	CBAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCOCC1	101041907	DMXRRRMQOKATHK-YRRQLQLVSA-N	290.319	-0.348	0	40	CBAB	
NC(=O)CCN1CC[C@H](O)[C@@H](n2ccnc2)CC1	257203714	ARHZZZUKNAICPT-QWRGUYRKSA-N	252.318	-0.244	0	40	CBAB	
O=C(N[C@@H]1CN(Cc2ccncc2)C[C@H]1O)c1cnccn1	257217581	CZOJXXFXEQALDJ-ZIAGYGMSSA-N	299.334	-0.153	0	40	CBAB	
O=S1(=O)CC[C@@H](NNS(=O)(=O)c2ccccc2)C1	575424056	RQJMNOYFSRPZGC-SECBINFHSA-N	290.366	-0.343	0	40	CBAB	
C[C@](O)(CNC(=O)CNS(C)(=O)=O)c1ccccc1	2050024742	FCHXWVHLTMEVSE-LBPRGKRZSA-N	286.353	-0.441	0	40	CBAB	
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)NCCO	3060602	HEBOYPZVUWHXRR-UHFFFAOYSA-N	292.744	-0.273	0	40	CBAB	
NC(=O)NC(=O)CSc1nnc(-c2ccco2)n1N	3351767	CWZZBWHBORUWET-UHFFFAOYSA-N	282.285	-0.461	0	40	CBAB	
COc1ccc(S(=O)(=O)NCC(=O)O)cc1C(=O)O	11804501	MZCAFLZNSGJOLU-UHFFFAOYSA-N	289.265	-0.244	0	40	CBAB	
CCOC(=O)C1CCN([C@@H](C)C(=O)NC(N)=O)CC1	15487436	RTCCGXNPQQHOLV-QMMMGPOBSA-N	271.317	-0.155	0	40	CBAB	
Nc1nc(N)nc(Cn2cnc3ccsc3c2=O)n1	22186993	MYPGVWDYEGDDIB-UHFFFAOYSA-N	275.297	-0.144	0	40	CBAB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(N)=O	35183184	IIBOHLWFTDQMCP-UHFFFAOYSA-N	268.269	-0.415	0	40	CBAB	
O=C(O)c1cc(S(=O)(=O)NCCO)ccc1F	35598656	SUAQLXLQQNNFDD-UHFFFAOYSA-N	263.246	-0.206	0	40	CBAB	
COCC(=O)N1CCN(c2ncnc3c2cnn3C)CC1	55314389	LUISWHPVEKOFRZ-UHFFFAOYSA-N	290.327	-0.342	0	40	CBAB	
COC(=O)c1c[nH]nc1S(=O)(=O)N1CCCC1	57478145	LHPBOMVXUIOJEK-UHFFFAOYSA-N	259.287	-0.019	0	40	CBAB	
CNC(=O)[C@H]1CN(c2ncccn2)CCN1C(C)=O	72365975	WYXBKKYLSVHINB-SNVBAGLBSA-N	263.301	-0.740	0	40	CBAB	
Cn1ccnc1CN1CCO[C@H](Cn2cncn2)C1	95364977	CCOSSHLLOHDGLI-NSHDSACASA-N	262.317	-0.087	0	40	CBAB	
CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)N(C)C)CCO2	96049925	QMCPYQNENYEUFL-CYBMUJFWSA-N	285.344	-0.382	0	40	CBAB	
CNC(=O)CN1CCO[C@H]2CN(Cc3nccs3)C[C@H]21	96054321	LEKBVIRGQARAIQ-MNOVXSKESA-N	296.396	-0.226	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO	218135573	FWHPYDQFHGEZJF-SRVKXCTJSA-N	285.321	-0.385	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)c2cnc(C)nc2C)C[C@H]1O	257342349	ZOFSERNAOXQCLO-VXGBXAGGSA-N	278.312	-0.585	0	40	CBAB	
CCCNC(=O)C1=NO[C@@]2(CCCN(C[C@H](O)CO)C2)C1	585101060	AODVTYIFASVBRT-FZMZJTMJSA-N	299.371	-0.523	0	40	CBAB	
CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(N)=O	2556625	NZCMOCGIZHKABP-UWVGGRQHSA-N	258.366	-0.541	0	40	CBAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	3487110	UWOATPCHLYIUHK-UHFFFAOYSA-N	297.336	-0.235	0	40	CBAB	
Nc1nonc1OCc1nonc1COc1nonc1N	4015704	YHAQGGGSWADCIF-UHFFFAOYSA-N	296.203	-0.842	0	40	CBAB	
CCN(CC)CCNC(=O)C(=O)NCCN(CC)CC	4428701	QQBJZFVHGHXOHQ-UHFFFAOYSA-N	286.420	-0.098	0	40	CBAB	
O=C(O)CCCNC(=S)N[C@@H]1CCS(=O)(=O)C1	5612913	UFMVTKZPFSGCEL-SSDOTTSWSA-N	280.371	-0.498	0	40	CBAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)O	12504948	GCSWXSUTQUVYHY-UHFFFAOYSA-N	267.285	-0.068	0	40	CBAB	
O=C(NCCCN1CCOCC1)C1=COCCO1	25139942	VXPBGJQWLCFJQE-UHFFFAOYSA-N	256.302	-0.287	0	40	CBAB	
Cn1nccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1	27938566	SEPDZKYYTZPZJH-UHFFFAOYSA-N	294.336	-0.003	0	40	CBAB	
COC(=O)c1cccc(S(=O)(=O)N[C@H](C)C(N)=O)c1	55414346	MIBKKZNDLRVCPD-SSDOTTSWSA-N	286.309	-0.375	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)[C@@H](C)N2CCOCC2)CC1	69901537	OYCWNEZJLROYLH-ZIAGYGMSSA-N	299.415	-0.378	0	40	CBAB	
CS(=O)(=O)c1cccc(C(=O)NC[C@@]2(O)CCNC2)c1	72165574	TZPBSJIFNBOQDD-CYBMUJFWSA-N	298.364	-0.456	0	40	CBAB	
CN1C[C@H]2[C@H]3CN(C)[C@@H]4C[C@@]3(CO)[C@@H]1C[C@]24CO	100008205	ALXQRXRWBCQWQX-IIEFLBBWSA-N	252.358	-0.388	0	40	CBAB	
CC1(C)C[C@H](C(=O)N[C@H](CO)[C@H](O)CO)C(C)(C)N1O	256073507	AMPRMQJPOQBXQE-OPRDCNLKSA-N	290.360	-0.915	0	40	CBAB	
Cc1cc(C)n(CC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)n1	257242953	IEXBUFRCNJGSHY-VXGBXAGGSA-N	266.345	-0.367	0	40	CBAB	
CN(C)C[C@]1(O)CCN(C(=O)[C@H]2CCCN(C)C2)C1	257246450	IUEUEUMEZGRCCJ-GXTWGEPZSA-N	269.389	-0.147	0	40	CBAB	
C[C@H](NC(=O)C(=O)[C@H]1C(=O)Nc2ccccc21)C(=O)O	3191985	ARTYSUSQKLAXHH-RCOVLWMOSA-N	276.248	-0.119	0	40	CBAB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1O	5344670	HQQDXKDIQWQEPU-BBRXFSAJSA-N	289.287	-0.131	0	40	CBAB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCNCC1	12505361	GTIPEMJXYYUUTM-UHFFFAOYSA-N	263.344	-0.661	0	40	CBAB	in-vitro
Cc1nn(C)c(=O)c(C(=O)N2CCC(O)CC2)c1C	35611784	WRUHVIPEZNZNFH-UHFFFAOYSA-N	265.313	-0.006	0	40	CBAB	
Cn1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1=O	44597459	JXKSOSLHMUSRBA-UHFFFAOYSA-N	263.297	-0.277	0	40	CBAB	
CCn1cc(S(=O)(=O)N[C@@H]2CCNC2)nc1C	50265360	DQEWWCWNKPTFNS-SECBINFHSA-N	258.347	-0.148	0	40	CBAB	
NC(=O)c1nc(CN2CCO[C@@H](C(F)(F)F)C2)no1	71416043	YJYGHJVSMNAJQP-RXMQYKEDSA-N	280.206	-0.068	0	40	CBAB	
COc1cccc(S(=O)(=O)N[C@@H]2CNC(=O)C2)c1	75158338	GGLAYGOJWNOMMM-QMMMGPOBSA-N	270.310	-0.138	0	40	CBAB	
CCn1cc(S(=O)(=O)CCN2CCNCC2)c(C)n1	96524246	MJMNKFHTRWTZDI-UHFFFAOYSA-N	286.401	-0.110	0	40	CBAB	
CNC(=O)[C@@H]1CN(Cc2nc(C3CC3)no2)CCO1	97082055	MDLTUUNMSGFZJS-VIFPVBQESA-N	266.301	-0.106	0	40	CBAB	
Cc1nonc1C(=O)[C@H]1[C@@H]2[C@@H]3CO[C@H](O3)C(=O)[C@@H]12	100239590	HSBUKHMBCOZJGR-UXGUFYPISA-N	250.210	-0.253	0	40	CBAB	
CNC(=O)[C@@H]1CCCCN1CC(=O)NC[C@H]1CCOC1	107350919	NFXQJORLEJQJCP-NEPJUHHUSA-N	283.372	-0.260	0	40	CBAB	
Cc1cc(C)n2nc(S(=O)(=O)N(C)CCO)nc2n1	110915	VDEKIEUOZMSYFT-UHFFFAOYSA-N	285.329	-0.646	0	40	CBAB	
O=C1CNc2ncnc(NCC(=O)N3CCCC3)c2N1	41121612	VYKGZMCIMRBHOS-UHFFFAOYSA-N	276.300	-0.125	0	40	CBAB	
C[C@H](CNC(=O)Cn1cccn1)N1CCOCC1	48265509	FLXLCECCGBWWQT-LLVKDONJSA-N	252.318	-0.280	0	40	CBAB	
Cc1cc(COC(=O)CCn2ccc(=O)[nH]c2=O)no1	56900975	AGTCGCREEUOXRF-UHFFFAOYSA-N	279.252	-0.033	0	40	CBAB	
CS(=O)(=O)N[C@H]1CCCC[C@H]1NS(C)(=O)=O	71257188	JUWLQVLCYRNWSV-OCAPTIKFSA-N	270.376	-0.604	0	40	CBAB	
N[C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1N1CCC(O)CC1	257275585	NPYVTAOAJBBVHY-KBXIAJHMSA-N	293.367	-0.254	0	40	CBAB	
C[C@@H]1CCC[C@@H]1OC[C@H](O)CN(CCO)CCO	10434849	LGOCJTZJSNPYME-UPJWGTAASA-N	261.362	-0.161	0	40	CBAB	
CN1C(=O)N[C@](NC(=O)C2CC2)(C(F)(F)F)C1=O	13627811	PRPMRXKRAVUQOC-QMMMGPOBSA-N	265.191	-0.047	0	40	CBAB	
OCCN1CCN(C[C@H](O)COC2CCCC2)CC1	22917976	DNZNQWBQWKRECH-ZDUSSCGKSA-N	272.389	-0.084	0	40	CBAB	
C[C@@H](NC(=O)CN(C)S(C)(=O)=O)[C@@H]1CCCO1	46220151	SJFIRWAZUSOMAM-BDAKNGLRSA-N	264.347	-0.439	0	40	CBAB	
COC(=O)CNC(=O)c1cnc2scc(C)n2c1=O	49544200	KPCYXSRJLGBZNH-UHFFFAOYSA-N	281.293	-0.033	0	40	CBAB	
O=S1(=O)CC[C@@H](NC[C@H]2CNc3ccnn3C2)C1	58309833	HMSNILQITGVVCY-VHSXEESVSA-N	270.358	-0.299	0	40	CBAB	
CCOC(=O)CN(CC(C)C)C(=O)Cn1cnnn1	59253151	LHJNGQCYFFMBGU-UHFFFAOYSA-N	269.305	-0.279	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2cscn2)CCO1	72371809	UQEBKIQXLBXWID-MRVPVSSYSA-N	255.299	-0.270	0	40	CBAB	
CCc1cc(=O)n2nc(N3CC[C@@H](C(=O)O)C3)nc2[nH]1	110755413	GBNYONYVOHXZEB-SSDOTTSWSA-N	277.284	-0.109	0	40	CBAB	
COC(CNC(=O)C(=O)NC[C@H]1CCCO1)OC	170341916	BHYOVRLPSISCPU-MRVPVSSYSA-N	260.290	-0.983	0	40	CBAB	
N[C@H](CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)O	585090175	CXHGZENYYVZNDO-SECBINFHSA-N	292.247	-0.360	0	40	CBAB	
Cc1ncc2c(c1O)[C@H](c1c(O)n(C)c(=O)[nH]c1=O)OC2	490663	AYEFTMIFJPPRJO-SNVBAGLBSA-N	291.263	-0.192	0	40	CBAB	biogenic
O=C(O)CCNS(=O)(=O)c1cccc2nonc12	2927898	HPTFNLACMVDWRF-UHFFFAOYSA-N	271.254	-0.024	0	40	CBAB	
O=C(COc1ccccc1)N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12	4236099	XHDVEWLVRDAADJ-OIMNJJJWSA-N	279.292	-0.291	0	40	CBAB	
COCCn1nc(C(=O)Nc2nncs2)ccc1=O	21215154	HWXHHUCNWXXILM-UHFFFAOYSA-N	281.297	-0.007	0	40	CBAB	
CC[C@@H]1CN(C(=O)CN(C)S(C)(=O)=O)CCO1	40512935	CIKVFLQDWOXBCL-SECBINFHSA-N	264.347	-0.485	0	40	CBAB	
CC(C)NC(=O)CN1CCN(c2cncc(N)n2)CC1	68660297	RTLYCVGBWAYDLT-UHFFFAOYSA-N	278.360	-0.295	0	40	CBAB	
CNC(=O)CN(C)C(=O)c1ccccc1S(C)(=O)=O	69660671	YQTVUBUSWCGWTI-UHFFFAOYSA-N	284.337	-0.092	0	40	CBAB	
CNC(=O)C(=O)NCC1CCN(C(=O)c2ccoc2)CC1	75156990	IFCCPFIFQSDCEY-UHFFFAOYSA-N	293.323	-0.006	0	40	CBAB	
CC(=O)NCCC(=O)N1CCO[C@H](c2nc(C)n[nH]2)C1	76044952	ONWAKFSXANQSRE-JTQLQIEISA-N	281.316	-0.461	0	40	CBAB	
CN(C)C(=O)N1C[C@@H]2COC[C@]2(CNS(C)(=O)=O)C1	96108348	HXGFGQLNDMAWIP-KOLCDFICSA-N	291.373	-0.834	0	40	CBAB	
CC(C)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)O	96306681	QJKKUSUAVGGTHC-UHFFFAOYSA-N	295.299	-0.424	0	40	CBAB	
CCn1c(=O)[nH]c(C(=O)O)c(CN2CCOCC2)c1=O	222651997	WRHRQKQISWGJGT-UHFFFAOYSA-N	283.284	-0.913	0	40	CBAB	
CC(=O)N1CCN(c2ncccn2)C[C@H](C(=O)N(C)C)C1	257252164	JTUIZDIBKOHAHS-GFCCVEGCSA-N	291.355	-0.151	0	40	CBAB	
CN1CC2(C1)[C@H](COc1ncccn1)CCS2(=O)=O	585102918	IGZKTHCVZDAFAJ-JTQLQIEISA-N	283.353	-0.026	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2cccnn2)[C@@H]1O	643585450	LXDNBYBTWPDXFH-IEBDPFPHSA-N	267.285	-0.771	0	40	CBAB	
CN(C)Cc1[nH]nc2c1CCN(C(=O)c1ncn(C)n1)C2	1565542162	YHRWKKBWQQRLIN-UHFFFAOYSA-N	289.343	-0.202	0	40	CBAB	
NC(=O)CN1CCC[C@H](C(=O)N2CCSCC2)C1	1889102655	CJEKZAAYDKBZTL-JTQLQIEISA-N	271.386	-0.241	0	40	CBAB	
COc1ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H](C)O)cc1	2641147	VJAHSOIECXJUPQ-OIBJUYFYSA-N	289.309	-0.193	0	40	CBAB	
O=P(O)(O)C[C@H](CN1CCOCC1)P(=O)(O)O	3115741	HNJPWFOUFYVOLM-ZETCQYMHSA-N	289.161	-0.957	0	40	CBAB	
CC(C)[C@H](NC(=O)c1c(C(=O)O)cnn1C)C(=O)O	12397464	UDEFMFMNQSHFAA-ZETCQYMHSA-N	269.257	-0.043	0	40	CBAB	
CN(C)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1	12970879	YQVXYYCWEPCDTF-UHFFFAOYSA-N	264.328	-0.416	0	40	CBAB	
CS(=O)(=O)N1CCC[C@H](C(=O)NCCCO)C1	16248492	IGHXJHNDMQMMHY-VIFPVBQESA-N	264.347	-0.843	0	40	CBAB	
O=C(COC(=O)CCN1C(=O)CCC1=O)NC1CC1	25124551	NVOSWYBIUOKHLB-UHFFFAOYSA-N	268.269	-0.653	0	40	CBAB	
CCC[C@@H](NC(=O)CN1CSCC1=O)C(=O)O	36836670	FCKHENQCUWPADA-SSDOTTSWSA-N	260.315	-0.111	0	40	CBAB	
CCNC(=O)NC(=O)CN(CC)C[C@H](C)C(=O)OC	65612965	DJHYXCBHDDJSEQ-VIFPVBQESA-N	273.333	-0.037	0	40	CBAB	
C[C@H]1[C@H](N2CCOCC2)[N+]([O-])=C2CCc3nonc3[C@@]21O	100342141	MKTSMGVCGMWVPO-CKLFPEKLSA-N	294.311	-0.537	0	40	CBAB	
O=C1[C@H]2[C@@H]3C[C@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1O	103557742	HQQDXKDIQWQEPU-WJERQEJZSA-N	289.287	-0.131	0	40	CBAB	
COCC(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1	108525392	MYEDGZUPDORNHF-UHFFFAOYSA-N	276.358	-0.437	0	40	CBAB	
CN(C)C(=S)SCC(=O)N[C@@H](CO)C(=O)O	1730225	DOXNLHMCQSVAPI-YFKPBYRVSA-N	266.344	-0.872	0	40	CBAB	
CN(C)c1nc(C(=O)OCCO)nc(N(C)C)n1	2488988	ZAOOCOJMEUUAPP-UHFFFAOYSA-N	255.278	-0.847	0	40	CBAB	
NC(=O)C[C@H](NC[C@H](O)COc1ccccc1)C(=O)O	5604098	GMUWQMAVVSUBPD-ONGXEEELSA-N	282.296	-0.656	0	40	CBAB	
CN1C(=O)[C@H](NC(=O)C(=O)NCCCO)c2ccccc21	9341100	GVORGDVWPQAZLI-LLVKDONJSA-N	291.307	-0.681	0	40	CBAB	
COCCNc1c(C)cnc2c1c(=O)n(C)c(=O)n2C	22767644	LBDOJCDBSCEZCY-UHFFFAOYSA-N	278.312	-0.001	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1cn[nH]c1	35237840	TYAZNOFEKZHLLE-UHFFFAOYSA-N	263.257	-0.334	0	40	CBAB	
O=C1CNc2ncnc(NCC(=O)N3CCOCC3)c2N1	41121615	YIIXZQFMGTXIPS-UHFFFAOYSA-N	292.299	-0.889	0	40	CBAB	
COCCN1CCN(Cc2nnc(C)n2C)CC1	52326728	HNYKHNLCZVGGAF-UHFFFAOYSA-N	253.350	-0.112	0	40	CBAB	
Cc1nnc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)s1	575423109	OELYPKRBZVBQHY-PHDIDXHHSA-N	274.327	-0.458	0	40	CBAB	
CCCNC(=O)C1=NO[C@@]2(CCCN(C[C@@H](O)CO)C2)C1	585101061	AODVTYIFASVBRT-RISCZKNCSA-N	299.371	-0.523	0	40	CBAB	
O=c1ccc(=O)n(-c2ccc3nnc(C(F)(F)F)n3n2)[nH]1	974342	RJIBPVMEBTUXPQ-UHFFFAOYSA-N	298.184	-0.018	0	40	CBAB	
CSCC[C@H](N)C(=O)NCCS(=O)(=O)O	1611162	ABOWENPAEUTPIO-LURJTMIESA-N	256.349	-0.929	0	40	CBAB	
CSC[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O	1755085	OEDKPFMHPGEJKW-RTMURIBGSA-N	299.352	-0.775	0	40	CBAB	
O=C1C=C[C@@H](O)[C@@H]([C@@H](O)[C@@H](O)c2ccccc2)O1	15262723	AWCDBKHWVKLXEE-IXOXFDKPSA-N	250.250	-0.077	0	40	CBAB	biogenic,in-vitro
CCC(CO)(CO)NC(=O)c1nc2ccccc2c(=O)[nH]1	20717136	AEAGQWIXBLTZDG-UHFFFAOYSA-N	291.307	-0.214	0	40	CBAB	
CCOC(=O)C1=C(CN(C)CC(=O)N(C)C)NC(=O)NC1	25794136	YGTSHCMPXQILPO-UHFFFAOYSA-N	298.343	-0.864	0	40	CBAB	
CN(C)C(=O)N1CCN(C(=O)c2cn[nH]c2)CC1	37841861	HPNNMBGRFDADPU-UHFFFAOYSA-N	251.290	-0.151	0	40	CBAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NCCn1ccnc1	41979635	ZYOCVBOSARGXKB-JTQLQIEISA-N	286.357	-0.577	0	40	CBAB	
C[C@@H](CN(C)C(=O)N1CCS(=O)(=O)CC1)C(=O)O	42709146	MTJMVYPCUWGGTB-QMMMGPOBSA-N	278.330	-0.511	0	40	CBAB	
CC(=O)NCC1CCN(C(=O)Cn2cnnn2)CC1	48357138	ZHHAXFNRFJGENP-UHFFFAOYSA-N	266.305	-0.952	0	40	CBAB	
COc1ccnc(N2CCO[C@H](Cn3cncn3)C2)n1	69814013	DBRJDMCXZUKDBW-JTQLQIEISA-N	276.300	-0.018	0	40	CBAB	
CC(=O)NCC(=O)N1Cc2nccn2C[C@@H](CN(C)C)C1	96066903	JMJBKWJVORDNBB-GFCCVEGCSA-N	293.371	-0.461	0	40	CBAB	
CCn1ccc(C(=O)N2CCO[C@@H](C(=O)O)C2)n1	205674008	MNGHRSGTQLVIFJ-SECBINFHSA-N	253.258	-0.171	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@@H](Oc2cnccn2)C1	225795055	WOJGEWLNUJCYEZ-SNVBAGLBSA-N	264.285	-0.408	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)Cc2csc(C)n2)C[C@H]1O	257315519	VBUIUIYSVICYQN-GHMZBOCLSA-N	283.353	-0.298	0	40	CBAB	
CC(=O)Nc1nnnn1CCOc1nonc1C	1084101	CJEHSYDEGDFEIX-UHFFFAOYSA-N	253.222	-0.598	0	40	CBAB	
CCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2047415	JVAZJLFFSJARQM-SVNGYHJRSA-N	264.318	-0.617	0	40	CBAB	endogenous,in-man
Cc1c([C@@H]2C[C@H](C(=O)O)N(C)S(=O)(=O)N2)cnn1C	13997855	RONGMSYBKRMTSR-DTWKUNHWSA-N	288.329	-0.607	0	40	CBAB	
Cn1cccc1CNCCNC(=O)c1nonc1N	16382564	ZNCGSLKOANWCSP-UHFFFAOYSA-N	264.289	-0.490	0	40	CBAB	
O=C(CN1C(=O)CNC1=O)Nc1ccc(C(=O)O)cc1	16805954	IQNRHKOGSMRMRO-UHFFFAOYSA-N	277.236	-0.125	0	40	CBAB	
NC(=O)NC(=O)CCN1Cc2ccccc2C[C@H]1C(N)=O	22063376	DRVKJZNVMQZAKO-NSHDSACASA-N	290.323	-0.516	0	40	CBAB	
Nc1cc(O)nc(SC2=N[C@@H](N)C[C@@H](O)C2)n1	31829630	DWTKYFQMQZOWQM-RFZPGFLSSA-N	255.303	-0.306	0	40	CBAB	
CCn1cc(S(=O)(=O)N2CCNCC2)c(C)n1	34770337	QJNUTCRQMWQIBV-UHFFFAOYSA-N	258.347	-0.195	0	40	CBAB	
NCCCCCCN1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21	40167838	JMHBJMNETSHSIF-VHSXEESVSA-N	291.442	-0.139	0	40	CBAB	
OCCN1CCN(Cc2nnnn2-c2ccccc2)CC1	40466103	UUPONPDZSOAOFJ-UHFFFAOYSA-N	288.355	-0.228	0	40	CBAB	
C[C@H](C(=O)O)N(C)C(=O)[C@@H]1CCCN1S(C)(=O)=O	54052263	PGYXAPOHIYIYIX-SFYZADRCSA-N	278.330	-0.658	0	40	CBAB	
CC(C)NC(=O)Cn1c(-c2ncccn2)noc1=O	60330833	YYGBMDAHGMSYTN-UHFFFAOYSA-N	263.257	-0.182	0	40	CBAB	
Cn1ncc2c(=O)[nH]c(CN3CCCOCC3)nc21	65568830	SXVCFTQLQQEWCC-UHFFFAOYSA-N	263.301	-0.121	0	40	CBAB	
COC(CNC(=O)C1CN(C(=O)c2cc(C)on2)C1)OC	70810674	WQOSUSSCMAVAAO-UHFFFAOYSA-N	297.311	-0.210	0	40	CBAB	
CC[C@@H]1CN(C(=O)CCNC(N)=O)C[C@H]1N1CCOCC1	84735813	OSXZRYWVHABMHG-VXGBXAGGSA-N	298.387	-0.386	0	40	CBAB	
Cn1nc(C(N)=O)c(I)c1N	95098683	AMOJSLGZBUDCSE-UHFFFAOYSA-N	266.042	-0.294	0	40	CBAB	
CN(C)CCCNC(=O)CN1CCC(C(=O)N(C)C)CC1	95441656	HGIITRLIMDYFHJ-UHFFFAOYSA-N	298.431	-0.146	0	40	CBAB	
CS(=O)(=O)NCC(=O)N1CCC[C@H]2NCCCC[C@@H]21	257229665	FZAPUWQYIPNVLZ-MNOVXSKESA-N	289.401	-0.331	0	40	CBAB	
NN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1	575425483	FMTLOANZGLPLTF-SECBINFHSA-N	290.366	-0.262	0	40	CBAB	
CC(=O)OCCn1c(COC(C)=O)cc(=O)n(C)c1=O	385673	DCAYTDRIAYUZSH-UHFFFAOYSA-N	284.268	-0.827	0	40	CBAB	
Cn1c(=O)c2c(ncn2-c2ccc(N)cn2)n(C)c1=O	1579690	HNSGIUXOUHWKKQ-UHFFFAOYSA-N	272.268	-0.600	0	40	CBAB	
CSCC[C@@H](C(=O)O)N1C(=O)N[C@@H]2NC(=O)N[C@@H]21	4029429	ZIJZHICDZSWHSK-HCWXCVPCSA-N	274.302	-0.817	0	40	CBAB	biogenic
O=C1CN(S(=O)(=O)c2ccc(F)cc2)CCN1	6472390	FGMQKFFPTFXRTN-UHFFFAOYSA-N	258.274	-0.054	0	40	CBAB	
Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]1OC(=O)c2ccccc21	11691423	QMBDGUFXPSNXEU-MRVPVSSYSA-N	259.221	-0.095	0	40	CBAB	
CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC	12647659	RFYPHYHNPHKUFI-UHFFFAOYSA-N	267.289	-0.499	0	40	CBAB	
CNC(=O)CS(=O)(=O)c1ccc(C(=O)O)cc1	19429718	IKXFKWCVSHAAGX-UHFFFAOYSA-N	257.267	-0.096	0	40	CBAB	in-vitro
C[C@H](CN1CCOCC1)C(=O)N1CCS(=O)(=O)CC1	19456262	XRADNAQTYZYPFP-LLVKDONJSA-N	290.385	-0.788	0	40	CBAB	
CCC(=O)N(CC(=O)OC)[C@@H]1CCS(=O)(=O)C1	32641277	LMNBRPMOECXSJW-MRVPVSSYSA-N	263.315	-0.415	0	40	CBAB	
O=C1CN(C[C@@H](O)COc2ccccc2F)CCN1	33015101	WWLPUESSOYDIRF-SNVBAGLBSA-N	268.288	-0.003	0	40	CBAB	
C[C@H]1CO[C@H](C)CN1C(=O)CN(C)S(C)(=O)=O	46214256	KOAZLKMMDHLHJY-DTWKUNHWSA-N	264.347	-0.486	0	40	CBAB	
C[C@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)[C@H](C)CO1	48288843	CBWSVGPMAFRUOM-ZJUUUORDSA-N	267.329	-0.307	0	40	CBAB	
CC[C@@H](C)[C@H](NC(=O)CN(C)CCO)C(=O)OC	49634027	JBBZLJSCQFDQSS-KOLCDFICSA-N	260.334	-0.386	0	40	CBAB	
CN(C)CCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O	53224714	LQPOKYQPPSTSHV-YAMSLAJTSA-N	280.324	-0.195	0	40	CBAB	
O=C(O)CN1N=C(C(=O)N2CCCC2)CCC1=O	96515998	IQVMPDUAJNNPHI-UHFFFAOYSA-N	253.258	-0.328	0	40	CBAB	
NC1CC(=O)C(CC2C(=O)CC(N)CC2=O)C(=O)C1	104142827	AJMWUMKMHOFOTN-UHFFFAOYSA-N	266.297	-0.873	0	40	CBAB	
CCc1nccn1CCC(=O)N1CCO[C@](C)(C(N)=O)C1	257229515	FYJQSKVMTKYISM-AWEZNQCLSA-N	294.355	-0.062	0	40	CBAB	
O=C(CNC(=O)c1ccccc1)N[C@@H]1CCC[C@@H](O)[C@@H]1O	257255302	KGZGVZPFKQKELN-YRGRVCCFSA-N	292.335	-0.193	0	40	CBAB	
Cc1ccc(N2CCN(C)[C@@H](C(=O)N(C)C)C2)nn1	257303897	SJEPTGJNFDWOAB-LLVKDONJSA-N	263.345	-0.006	0	40	CBAB	
CS(=O)(=O)NCC(=O)N1CCO[C@@H](c2ccncc2)C1	257339645	ZCPJLUFCGMCDTO-LLVKDONJSA-N	299.352	-0.469	0	40	CBAB	
Cc1cc(CS(=O)(=O)N[C@@H]2C(=O)NCC2(C)C)no1	585094265	YNLHNYFHEXBDFL-SECBINFHSA-N	287.341	-0.073	0	40	CBAB	
CC(=O)O[C@@H](C(=O)Nn1nnnc1N)c1ccccc1	993856	TYJZZTWFDVOFAC-SECBINFHSA-N	276.256	-0.370	0	40	CBAB	
Nc1ccc(S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	2384668	XCNVFDDRUPMRPU-MTVMDMGHSA-N	287.337	-0.839	0	40	CBAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)c1cnn(-c2ccccc2)n1	4126887	JNMUJXXKLZFAIT-GRYCIOLGSA-N	265.269	-0.985	0	40	CBAB	
Cn1c(=O)c2[nH]c(-[n+]3ccccc3)nc2n(C)c1=O	4790047	APSKWJBCTCBPQA-UHFFFAOYSA-O	258.261	-0.763	0	40	CBAB	
COCCNC(=O)COc1cc(OC)ccc1C(N)=O	8131885	FAKAGRRACHYTDW-UHFFFAOYSA-N	282.296	-0.065	0	40	CBAB	
C[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)[C@@H]1CCCO1	27878527	JEEHSQPJCTUEFT-BDAKNGLRSA-N	267.285	-0.780	0	40	CBAB	
COc1cccc(OC[C@H](O)CN2C(=O)CNC2=O)c1	28297035	BLDGTXBACHBVRT-SECBINFHSA-N	280.280	-0.013	0	40	CBAB	
CNC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1	38832113	SYZCVGYNGDJODG-SNVBAGLBSA-N	270.310	-0.040	0	40	CBAB	
CN1CCO[C@@H](CNCCCS(=O)(=O)N(C)C)C1	69601272	SPYKKYBLAIALPJ-NSHDSACASA-N	279.406	-0.812	0	40	CBAB	
C[C@@H](O)CN1CCN(C(=O)c2ccc(N(C)C)nn2)CC1	71875854	ULVHHPBGQVWTOI-LLVKDONJSA-N	293.371	-0.319	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(Cc2cnc(OC)nc2)CCO1	72379861	WUBSBFYCFWWLEU-CYBMUJFWSA-N	280.328	-0.178	0	40	CBAB	
O=C([C@@H]1CCc2n[nH]c(=O)cc2C1)N1CCOCC1	96531451	PENGDJQJJQJQTG-SECBINFHSA-N	263.297	-0.266	0	40	CBAB	
COCC(=O)Nc1nc2[nH]c(C)c(C)c(=O)n2n1	101823572	ZIHCTWVCURMQRS-UHFFFAOYSA-N	251.246	-0.381	0	40	CBAB	
CNC(=O)[C@@H](C1CC1)N1CCC[C@H]1C(=O)N1CCOCC1	225404586	XNTDIOVFTGQXOM-QWHCGFSZSA-N	295.383	-0.166	0	40	CBAB	biogenic,in-vitro
CCN(CC)S(=O)(=O)N1CC[C@H](O)[C@@H](N(C)C)CC1	257235564	GYJKIPFFFVBDAT-RYUDHWBXSA-N	293.433	-0.040	0	40	CBAB	
O=C(NCc1ccc(F)cc1)C(=O)NC[C@]1(O)CCOC1	270026931	AHTMDSPXDBOECM-CQSZACIVSA-N	296.298	-0.291	0	40	CBAB	
CCCNC(=O)C[C@H]1C[C@H]2O[C@H](CN)[C@@H](O)[C@H]2O1	604381222	FUWRVMRQXYBWHG-WXRNXJFHSA-N	258.318	-0.853	0	40	CBAB	biogenic,in-vitro
CC(C)(C)[C@@H]1CNC(=O)[C@H]1C(=O)NCCN1CCOCC1	606440704	SMNRGKXMBMGSAW-VXGBXAGGSA-N	297.399	-0.157	0	40	CBAB	
O=C(C1CN(c2ncncc2F)C1)N1CCOCC1	2298036505	HYLOFQDTNCHOBH-UHFFFAOYSA-N	266.276	-0.089	0	40	CBAB	
COc1cccc(OC[C@@H](O)CN(CCO)CCO)c1	2451810	AFQHMCVOGDRQSX-LBPRGKRZSA-N	285.340	-0.279	0	40	CBAB	
O=C(CCc1n[nH]c(=O)[nH]c1=O)NCc1ccccc1	4033946	QTDYQUHOUIDAQM-UHFFFAOYSA-N	274.280	-0.293	0	40	CBAB	
O=C(O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O	4321698	QPFQYMONYBAUCY-ZKWXMUAHSA-N	276.314	-0.522	0	40	CBAB	endogenous,in-man
CO[C@H]1O[C@@H](CO)[C@@H](N(C)C(=O)C(F)(F)F)[C@H]1O	5081291	GSWFUCCVGPWZMQ-WNJXEPBRSA-N	273.207	-0.900	0	40	CBAB	
COC(=O)[C@H]1C(=O)C[C@H]2[C@@H](C(=O)OC)C(=O)C[C@@H]12	5639981	IRVHXXHURHDXQI-SXILTZBTSA-N	254.238	-0.257	0	40	CBAB	
NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O	8076583	OOCFXNOVSLSHAB-IUCAKERBSA-N	269.301	-0.988	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1[C@H]1N[C@H](C(=O)O)CS1	11767066	BHYACOMOMUGLGA-FFWSUHOLSA-N	257.271	-0.840	0	40	CBAB	
OC[C@H](O)[C@@H](O)[C@@H](O)c1nc2ccccc2nc1O	16545159	PYXAXZHIDRQANX-GDPRMGEGSA-N	266.253	-0.917	0	40	CBAB	
Cn1c(C(=O)NC2Cc3ccccc3C2)cc(=O)n(C)c1=O	20784928	DARRAVDBCXBYGU-UHFFFAOYSA-N	299.330	-0.019	0	40	CBAB	
C[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)[C@@H]1CCCO1	27878533	JEEHSQPJCTUEFT-IUCAKERBSA-N	267.285	-0.780	0	40	CBAB	
N[C@H]1CS(=O)(=O)C[C@H]1NC(=O)C(Cl)(Cl)Cl	36008907	RNOCOHMWSWVQFQ-IUYQGCFVSA-N	295.575	-0.403	0	40	CBAB	
C[C@H](C(=O)NCc1nnc2n1CCC2)S(C)(=O)=O	48124329	NHCGYWXWULJTMF-SSDOTTSWSA-N	272.330	-0.726	0	40	CBAB	
C[C@@H](Cn1cccn1)NCC(=O)N[C@@H]1CCCCNC1=O	69377713	OEBFILXHONIOBT-NWDGAFQWSA-N	293.371	-0.354	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)CS(=O)(=O)CC)CC1	69901767	XBRFMMOOCOSMKN-LLVKDONJSA-N	292.401	-0.664	0	40	CBAB	
CCN(CC(=O)NC)C(=O)c1ccc(C)[nH]c1=O	75119809	YSOREDZDOHXHAZ-UHFFFAOYSA-N	251.286	-0.109	0	40	CBAB	
Cc1cc(C)n(-c2cc(NC(=O)Cn3cnnn3)ncn2)n1	90614273	QIVWGFWTKORUPR-UHFFFAOYSA-N	299.298	-0.096	0	40	CBAB	
O=C1CO[C@]2(CNCCOC2)CN1c1cncnc1	96240245	YBVPDXGPBRJUPC-GFCCVEGCSA-N	264.285	-0.802	0	40	CBAB	
Cc1c([C@@H]2[C@H](C(N)=O)[C@](C)(O)Nc3ncnn32)cnn1C	103156258	MODPOASXGZATBR-LNLATYFQSA-N	291.315	-0.855	0	40	CBAB	
COC[C@]1(CNC(=O)c2ccno2)C[C@H](O)[C@H](O)C1	107430742	JZRZWDSKBYQXBO-GDGBQDQQSA-N	270.285	-0.447	0	40	CBAB	biogenic,in-vitro
CNC(=O)[C@H]1CN(C(=O)CCc2ccnn2C)CCN1C	257208115	BKVMPXXAQQQVDI-GFCCVEGCSA-N	293.371	-0.759	0	40	CBAB	
CS(=O)(=O)N1CCC2(CN(C(=O)C3(F)CC3)C2)C1	1565547919	YLHUQPZZOIMFDS-UHFFFAOYSA-N	276.333	-0.018	0	40	CBAB	
O=C(CN1CCC[C@H]1Cn1cccn1)N1CCNC1=O	19659246	AQSPEFYPRPKASX-NSHDSACASA-N	277.328	-0.101	0	40	CBAB	
Cc1noc(C(=O)NCCCN2CCN(C)CC2)n1	20737870	RPOSKWMAASGPBD-UHFFFAOYSA-N	267.333	-0.255	0	40	CBAB	
OCCN1CCN(Cc2nnnn2C2CC2)CC1	55351862	TVCYNVYFXPFWOK-UHFFFAOYSA-N	252.322	-0.882	0	40	CBAB	
COc1cccc(CN2C(=O)CNC(=O)[C@H]2[C@H](C)O)c1	72233584	HAGZSNAMVKKWFG-TVQRCGJNSA-N	278.308	-0.097	0	40	CBAB	
Cc1nc(NCC2(CO)COC2)nc(N(C)C)n1	95431269	BVEKHHDYSXRHGZ-UHFFFAOYSA-N	253.306	-0.333	0	40	CBAB	
Cc1nsc(C(=O)N2CCN(CCO)CC2)n1	96098445	VNJSCIKXRDHIDF-UHFFFAOYSA-N	256.331	-0.403	0	40	CBAB	
COC(=O)[C@H]1CS(=O)(=O)[C@H](C(F)(F)F)CC(=O)N1	225806410	LGLUIGZQVGTIHC-UHNVWZDZSA-N	289.231	-0.606	0	40	CBAB	
Cc1cc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)nc(O)n1	257319891	VUMGAFJKKKVNME-NXEZZACHSA-N	266.301	-0.762	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)[C@@]2(C)CCCN2C)[C@@H]1O	585285338	BGSKNDUGAKETNZ-NRWUCQMLSA-N	286.372	-0.296	0	40	CBAB	
CNC(=O)NC(=O)[C@H](C)Nc1cccc(OCC(N)=O)c1	28356028	CBFDMKJVKKWTKE-QMMMGPOBSA-N	294.311	-0.193	0	40	CBAB	
O=C(NCc1nc[nH]n1)c1sccc1-n1cnnn1	37920964	IPNDEAVKNAUCSV-UHFFFAOYSA-N	276.285	-0.228	0	40	CBAB	
CS(=O)(=O)CCN1CCN(c2cnccn2)CC1	42632933	JHPSEGYHRAOSIS-UHFFFAOYSA-N	270.358	-0.357	0	40	CBAB	
NC(=O)[C@H]1CCCN(C(=O)CCn2cccn2)C1	54456919	IDMLJAWLCAZDHI-JTQLQIEISA-N	250.302	-0.003	0	40	CBAB	
NC(=O)[C@@H]1CN(c2ncc(Br)cn2)CCO1	67370569	MVSWJQGBBNDEPJ-ZETCQYMHSA-N	287.117	-0.070	0	40	CBAB	
CCOC[C@H](O)CN1CCN(c2ncccn2)CC1	67448340	OPIRLOLHCIMAAH-GFCCVEGCSA-N	266.345	-0.004	0	40	CBAB	
CC[C@H](C)N(C)CCNS(=O)(=O)N1CCOCC1	69875455	XBUHMZUKPMNOGH-NSHDSACASA-N	279.406	-0.117	0	40	CBAB	
O=C1[C@@H]2[C@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccc(O)cc1	108520550	RUZJHGZWQGZKNT-GRRRKWKPSA-N	289.287	-0.131	0	40	CBAB	
CCS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@H](C)C(=O)O	245204504	CJWSSJWFWPXUAE-BDAKNGLRSA-N	292.357	-0.220	0	40	CBAB	
Cc1nn(C)cc1S(=O)(=O)N1C[C@@H](O)[C@H](N(C)C)C1	257203396	APVGFDAGGSWGGL-NXEZZACHSA-N	288.373	-0.976	0	40	CBAB	
O=C(Cc1c[nH]cn1)N1CC[C@](O)(CN2CCOCC2)C1	257236043	HAONSICZOCNGCQ-AWEZNQCLSA-N	294.355	-0.752	0	40	CBAB	
O=S1(=O)CC[C@H](NNS(=O)(=O)c2ccccc2)C1	575424068	RQJMNOYFSRPZGC-VIFPVBQESA-N	290.366	-0.343	0	40	CBAB	
O=C1NC(=O)[C@@H]2CN(c3cc(-n4cccn4)ncn3)C[C@@H]12	1888860078	YREJSKPQHHNZBO-RKDXNWHRSA-N	284.279	-0.629	0	40	CBAB	
Nc1nc(N)nc(CN2C(=O)NC3(CCCC3)C2=O)n1	8326361	FNQIQZYCVKPJEB-UHFFFAOYSA-N	277.288	-0.599	0	40	CBAB	
CC(C)(C(=O)N1CC[C@H](C(=O)O)C1)n1cncn1	19746226	QBZHTZWBDZLPCX-QMMMGPOBSA-N	252.274	-0.054	0	40	CBAB	
CCn1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)cn1	27938072	HARLDFXCMUTYFS-VIFPVBQESA-N	257.315	-0.180	0	40	CBAB	
COC[C@H](C)NC(=O)[C@H]1CCCCN1S(C)(=O)=O	65412854	YFGMLXAWOKQQTR-VHSXEESVSA-N	278.374	-0.048	0	40	CBAB	
Cc1nccc(CN2CCO[C@](C)(C(N)=O)C2)n1	72379736	LTHWILRMXSHWEI-LBPRGKRZSA-N	250.302	-0.139	0	40	CBAB	
CNC(=O)[C@H]1CNCCN1C(=O)c1ccc(F)cc1	89084916	JSVOFMYTZPKHKW-LLVKDONJSA-N	265.288	-0.014	0	40	CBAB	
CCCN1CCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	95398695	IGGNNJULDYHFHK-LLVKDONJSA-N	289.401	-0.089	0	40	CBAB	
CS(=O)(=O)N1C[C@H]2CN(c3nncs3)[C@H]2C1	96082947	XOOPEXAXLNRXAR-BQBZGAKWSA-N	260.344	-0.382	0	40	CBAB	
C[C@@H]1[C@@H](C)[S@@](=O)CCN1Cc1nc(N)nc(N(C)C)n1	96459485	KHBUJQQUMVBUCO-ZUNJMDCASA-N	298.416	-0.139	0	40	CBAB	
O=C(O)C[C@H](NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)C(=O)O	247411588	PKWZMTHRJLLUGJ-FFFMOYHASA-N	297.263	-0.447	0	40	CBAB	
Cn1ncc(S(N)(=O)=O)c1I	408717568	IEMWMXIYMXNYLX-UHFFFAOYSA-N	287.082	-0.328	0	40	CBAB	
CN(C)c1nc(N2CCOCC2)nc(N2CCOCC2)n1	274380	KNOLQAZYWBMVSH-UHFFFAOYSA-N	294.359	-0.389	0	40	CBAB	
COCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O	4064744	GMXUANDJYZKPIU-ORXSELOVSA-N	267.281	-0.111	0	40	CBAB	biogenic,in-vitro
CC(=O)Cn1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O	4314183	DZVXGGUCUVPHSB-UHFFFAOYSA-N	289.295	-0.416	0	40	CBAB	
CC(=O)c1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4557391	DEVVKVWCFXPLGG-ZSLBOAEBSA-N	298.291	-0.932	0	40	CBAB	
Cc1ccc([C@@]2(CO)OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4991078	SIAXWPJCMIDWAP-FVCCEPFGSA-N	254.282	-0.704	0	40	CBAB	
C[C@H]1CCCCN1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	12780961	CDNYCYNTWOCIGB-VIFPVBQESA-N	294.355	-0.277	0	40	CBAB	
C[C@H](C(=O)NC(N)=O)N1CCN(C(=O)c2ccoc2)CC1	27468503	FPUHLVMYIQEIAT-SECBINFHSA-N	294.311	-0.379	0	40	CBAB	
O=C(CCn1ccc(=O)[nH]c1=O)NCc1ccco1	28296038	ZVYQHHWSLGXHCY-UHFFFAOYSA-N	263.253	-0.164	0	40	CBAB	
CC(C)[C@@H](CNC(=O)c1ccc(=O)[nH]n1)N1CCOCC1	42032854	BYHOVLFDQWBDAX-GFCCVEGCSA-N	294.355	-0.144	0	40	CBAB	
CCOC(=O)N1CCCN(CC(=O)NC(=O)NC)CC1	58217953	VCCQGHYPKDCWJB-UHFFFAOYSA-N	286.332	-0.394	0	40	CBAB	
COC(=O)c1ccc(S(=O)(=O)N[C@@H]2CNC(=O)C2)cc1	75158350	KBPHAFXJYHIZHM-VIFPVBQESA-N	298.320	-0.360	0	40	CBAB	
CC(=O)N1CCC(C(=O)N[C@H]2CCC(=O)NC2=O)CC1	89753816	CNJDPYXLQITVPD-JTQLQIEISA-N	281.312	-0.834	0	40	CBAB	
CN(C[C@@H]1CCCO1)C(=O)CC[C@H]1NC(=O)NC1=O	97915179	HYRQRKVCSMHYMJ-DTWKUNHWSA-N	269.301	-0.388	0	40	CBAB	
CCCn1cc(CN2C[C@@H](O)[C@](O)(CNC(C)=O)C2)cn1	257242423	ICKSHQITQABDFR-KGLIPLIRSA-N	296.371	-0.663	0	40	CBAB	
Cn1cnc(N2CCN(S(=O)(=O)C3CC3)CC2)cc1=O	528117655	LIMHUTXSOXTJCP-UHFFFAOYSA-N	298.368	-0.606	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cnc(C)cn2)[C@@H]1O	643586223	KRWJKHNJOSNVQL-UTUOFQBUSA-N	281.312	-0.368	0	40	CBAB	
Cn1c(=O)c2ncn(Cc3nnc(S)o3)c2n(C)c1=O	685936460	YNSGSUSKLUSMII-UHFFFAOYSA-N	294.296	-0.846	0	40	CBAB	
N=c1ccn([C@H]2[C](O)[C@H](O)C(CO)=C2F)c(O)n1	1560408773	HWFFDFCSYKKRNU-HTQZYQBOSA-N	256.213	-0.896	0	40	CBAB	
Cn1cnc(C(=O)N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)n1	1565550514	BCZVQALLZFBTDK-NEPJUHHUSA-N	291.355	-0.250	0	40	CBAB	
CS(=O)(=O)CC(=O)N[C@@H]1CCc2onc(CO)c2C1	2055729941	GVQBVPQGUBDTFE-SSDOTTSWSA-N	288.325	-0.815	0	40	CBAB	
CNC(=O)c1nnsc1NC(=O)N1CCN(C)CC1	6002900	DDORIYUARMPCRG-UHFFFAOYSA-N	284.345	-0.323	0	40	CBAB	
CC1(C)O[C@H]2[C@H](O[C@H]([C@H]3COC(C)(C)O3)C2(O)O)O1	12402496	BGNGIHFLGJGMFF-LURQLKTLSA-N	276.285	-0.305	0	40	CBAB	
Cn1ncc2c(N3CCN(S(C)(=O)=O)CC3)ncnc21	14277719	YADDUSBNRBPOQZ-UHFFFAOYSA-N	296.356	-0.555	0	40	CBAB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccc(O)cc1	18208615	RUZJHGZWQGZKNT-FQIARQCESA-N	289.287	-0.131	0	40	CBAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCN(C)CC1	22585728	MRYMRZSRVFFEIX-NEPJUHHUSA-N	255.362	-0.083	0	40	CBAB	
C[C@@H](C(=O)NC1CC1)N1CCN(S(C)(=O)=O)CC1	25403263	VFNGFCXOEWHEMI-VIFPVBQESA-N	275.374	-0.769	0	40	CBAB	
CCN(CC(=O)O)C(=O)[C@H]1CCCCN1S(C)(=O)=O	38016308	KLBLHLCSKQCEDB-SECBINFHSA-N	292.357	-0.266	0	40	CBAB	
C[C@H]1CCCN(CCNS(=O)(=O)N2CCOCC2)C1	44937482	XZPJPAXYFWTUKI-LBPRGKRZSA-N	291.417	-0.115	0	40	CBAB	
CN(C)S(=O)(=O)N[C@H](Cc1ccccc1)C(N)=O	51137766	SJFBPFRVMNOLHO-SNVBAGLBSA-N	271.342	-0.521	0	40	CBAB	
CNC(=O)[C@]1(C)CN(C(=O)c2ccn(C)n2)CCO1	72355281	WTFBWRGYMUPFBY-LBPRGKRZSA-N	266.301	-0.603	0	40	CBAB	
O=C(c1ccc(=O)[nH]c1)N1CCN2C(=O)NC[C@@H]2C1	91756891	IQQUTOWUDBZODD-SECBINFHSA-N	262.269	-0.776	0	40	CBAB	
O=C1NC[C@@H]2CN(C[C@@H]3CC=CCC3)CCN2C1=O	91865975	OBVORVYUWMAKTG-VXGBXAGGSA-N	263.341	-0.015	0	40	CBAB	
Cc1cc(C)nc(NN[C@@H]2CS(=O)(=O)C[C@@H]2O)n1	94992685	PEXMGSDBZLXCRU-BDAKNGLRSA-N	272.330	-0.832	0	40	CBAB	
CN(C)S(=O)(=O)N1CC(c2cc(O)n(C)n2)C1	100710892	UBPWLHXYSQKUDF-UHFFFAOYSA-N	260.319	-0.669	0	40	CBAB	
Cc1cn2nnc(C(=O)N3CCSCC3)c2c(=O)[nH]1	206634443	NMFFOKOJCGCZFJ-UHFFFAOYSA-N	279.325	-0.085	0	40	CBAB	
CS(=O)(=O)N1CCN(C2CCS(=O)(=O)CC2)CC1	253471196	BKZKYSJQVLRZRF-UHFFFAOYSA-N	296.414	-0.859	0	40	CBAB	
Cc1nc(O)cc([C@@H]2COCCN2C(=O)CN)n1	257236638	HDAVPHMZSLBXQE-VIFPVBQESA-N	252.274	-0.651	0	40	CBAB	
CN(C)C[C@@H]1CN(S(=O)(=O)N(C)C)Cc2cncn21	306133042	LZWMMEIGUNRLBJ-LLVKDONJSA-N	287.389	-0.392	0	40	CBAB	
CC(=O)N1CC[C@H]2C[C@H](C(=O)N3CCN(C)CC3)O[C@@H]2C1	2055730037	UGANSEIUOGIBJC-BFHYXJOUSA-N	295.383	-0.214	0	40	CBAB	
CS(=O)(=O)[C@@]12CCCN1C(=O)[C@@H]1CCCN1C2=O	1562998	XAJYWWXBPOIUPF-GZMMTYOYSA-N	272.326	-0.646	0	40	CBAB	
OC[C@@H]1O[C@@H]2[C@@H](NC(=S)N2c2ccccc2)[C@H](O)[C@@H]1O	4825166	OPEHEXKYECGVRI-HHHUOAJASA-N	296.348	-0.811	0	40	CBAB	
COC(=O)[C@H]1[C@@H](CO)ON2CCC(OC)(OC)[C@H]12	5519035	CPIBOWRXUISQIH-VGMNWLOBSA-N	261.274	-0.855	0	40	CBAB	
CN(C)c1nc(N)nc(CN2C(=O)[C@@H]3CCCN3C2=O)n1	9497675	MZILYVVFPJYSAF-ZETCQYMHSA-N	291.315	-0.554	0	40	CBAB	
NC(=O)C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)O	22143991	ZOGWFTFUKWIUPV-SSDOTTSWSA-N	290.272	-0.567	0	40	CBAB	in-vitro
CN(C)C(=O)[C@H]1CCCN1c1ccc2nnnn2n1	32871903	UKVIWUAMULQKBI-MRVPVSSYSA-N	261.289	-0.424	0	40	CBAB	
Cc1c(C(N)=O)cccc1N1C[C@@H](C(N)=O)CC1=O	45953177	VKCHPUHCIWMNNO-QMMMGPOBSA-N	261.281	-0.068	0	40	CBAB	
O=C(NCCCn1cccn1)N[C@@H]1CCS(=O)(=O)C1	47594957	PIHMSYOZMDJJBN-SNVBAGLBSA-N	286.357	-0.241	0	40	CBAB	
O=C(O)CCNC(=O)Cn1ncc2ccccc2c1=O	49548894	MDTOBHRDCXJGJR-UHFFFAOYSA-N	275.264	-0.013	0	40	CBAB	
CCOC(=O)C[C@@](C)(O)CNC(=O)c1ccc(=O)n(C)c1	96013644	VNINKIAAXKWISF-CQSZACIVSA-N	296.323	-0.181	0	40	CBAB	
CC(C)(C)N1CCN(C(=O)CC[C@H]2NC(=O)NC2=O)CC1	97915194	ITJFZFDEAGXRCX-SNVBAGLBSA-N	296.371	-0.083	0	40	CBAB	
CONC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	106507972	XDKWSXYVELDXGE-AKEJEFCPSA-N	250.254	-0.529	0	40	CBAB	
CCOC(=O)NN1C(=N)S[C@H]2CS(=O)(=O)C[C@@H]21	217388628	TXZMCJLYAKMXOH-WDSKDSINSA-N	279.343	-0.203	0	40	CBAB	
CO[C@H]1C[C@@H]2CN(C(=O)CNS(C)(=O)=O)C[C@@H]2C1	257222738	DUMYMZVFBZROOG-MYJAWHEDSA-N	276.358	-0.581	0	40	CBAB	
CNS(=O)(=O)NC[C@@H](C(=O)OC)c1ccccc1	285840062	CIGZWBBYDRDDIU-SNVBAGLBSA-N	272.326	-0.003	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)N(C)C)Cc2ccnn21	306142583	XDVRHFHTLTVTCW-SECBINFHSA-N	251.290	-0.333	0	40	CBAB	
CC(C)(C)OC(=O)NCC1(NCC(=O)O)COC1	306145362	CMCVTLJCJJWSAL-UHFFFAOYSA-N	260.290	-0.046	0	40	CBAB	
CO[C@]12[C@H](O)[C@H](C)OC(=O)[C@@H]1[C@@H]1CCC(=O)[C@@H]1[C@H]2O	1772591829	REGAIZFNMBKZNR-HCZCCLHDSA-N	270.281	-0.736	0	40	CBAB	
CC(=O)NCC(=O)N1CCOC[C@@H]1c1ncc(C)[nH]1	1848355405	DQDASPNCOKXLAP-SNVBAGLBSA-N	266.301	-0.246	0	40	CBAB	
CCN1C(=O)N(CO)C2C1N(CC)C(=O)N2CO	356301	FCBCYZVOLMWZQS-UHFFFAOYSA-N	258.278	-0.947	0	40	CBAB	
CCOC(=O)[C@H](C(=O)CCC(=O)OC)C(=O)OC	1591966	VZZXYNYDLCXUIM-SECBINFHSA-N	260.242	-0.139	0	40	CBAB	
CC(C)(C)OC(=O)N[C@H](CCS(N)(=O)=O)C(=O)O	5493890	KHZQULOOYYQYLB-ZCFIWIBFSA-N	282.318	-0.357	0	40	CBAB	
C[C@@H](Sc1nnnn1C[C@H]1CCCO1)C(N)=O	8261480	WFPYOBBQWNVZBN-RNFRBKRXSA-N	257.319	-0.182	0	40	CBAB	
O=S(=O)(O)c1cncc(S(=O)(=O)O)c1O	8672987	XPXUAXAGFQITLV-UHFFFAOYSA-N	255.229	-0.719	0	40	CBAB	
O[C@@H](CNCCN1CCNCC1)COc1ccccc1	20130716	HYMVRSMWJNVLAP-AWEZNQCLSA-N	279.384	-0.079	0	40	CBAB	
C[C@@]1(NC(=O)c2ccc(O)nn2)CCS(=O)(=O)C1	22740679	YKAXXOLPTAEIOE-SNVBAGLBSA-N	271.298	-0.511	0	40	CBAB	
CN(CC(=O)NCc1nnc2ccccn12)S(C)(=O)=O	46318814	HDZFESWQMYFFMT-UHFFFAOYSA-N	297.340	-0.763	0	40	CBAB	
CN(C)c1nc(N)nc(Cn2nnnc2C(C)(C)C)n1	48706983	QIUHSDUXGSQWRH-UHFFFAOYSA-N	277.336	-0.148	0	40	CBAB	
Cc1ccc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c(=O)[nH]1	75119484	WPFPPJGXPDKDIY-VIFPVBQESA-N	284.337	-0.152	0	40	CBAB	
CN(C)S(=O)(=O)NC[C@@H](O)Cc1ccccc1	95432984	PHOPHLRUOURKNH-NSHDSACASA-N	258.343	-0.014	0	40	CBAB	
OC[C@H](O)[C@H](O)[C@H](O)c1cnn(Cc2ccccc2)n1	247736572	LFRIJEHIDUDBRU-XQQFMLRXSA-N	279.296	-0.926	0	40	CBAB	
CN(C)S(=O)(=O)N1CCOC[C@H]1c1ccn[nH]1	257230939	GEOBYYQQTVARTA-VIFPVBQESA-N	260.319	-0.411	0	40	CBAB	
COCCNC(=O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C	409002121	MGARPKNPPJBCBB-MRVPVSSYSA-N	289.332	-0.482	0	40	CBAB	
O=C(NC[C@@H]1CCCO1)N1C[C@H]2C[C@H]1CS2(=O)=O	575605942	IFFIYZZCULBDCW-LPEHRKFASA-N	274.342	-0.254	0	40	CBAB	
Cn1cc(/C=C/C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)cn1	585289063	CSJRVIBYRULJRB-LBLPNFBJSA-N	251.286	-0.566	0	40	CBAB	
C[C@@](O)(C(=O)O)[C@H](NC(=O)c1ccccc1)C(=O)O	1737911	YTMRXGWMDUWDKS-PELKAZGASA-N	267.237	-0.295	0	40	CBAB	
CC(C)OCCCNC(=O)C(=O)NCCN(C)C	4705207	ZRVCXXRRQUMKCK-UHFFFAOYSA-N	259.350	-0.405	0	40	CBAB	
CC[C@H](C)NC(=O)C(=O)NCCN1CCOCC1	19831313	IJGJUKZKGQSHFV-JTQLQIEISA-N	257.334	-0.651	0	40	CBAB	
CC(=O)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	22047557	GOZCEKPKECLKNO-ZUWCUPBKSA-N	298.291	-0.932	0	40	CBAB	
N[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)C(Cl)(Cl)Cl	36008904	RNOCOHMWSWVQFQ-IMJSIDKUSA-N	295.575	-0.403	0	40	CBAB	
C[C@@H](C(=O)N1CCOCC1)N1CCN([C@H](C)C(=O)O)CC1	51659966	PXCNVRUELDGKTQ-NWDGAFQWSA-N	299.371	-0.676	0	40	CBAB	
CCNc1ncc(CNCCCNCCO)cn1	62718426	PMOZIAQVYLJXBP-UHFFFAOYSA-N	253.350	-0.030	0	40	CBAB	
C[C@@H](O)CNC(=O)NC[C@@H]1CCS(=O)(=O)C1	89901020	BDJCOBFACLPKPO-SFYZADRCSA-N	250.320	-0.899	0	40	CBAB	
CCC(=O)N(CCOCCO)[C@H]1CCS(=O)(=O)C1	217346028	UCPAOFPFXMSABR-JTQLQIEISA-N	279.358	-0.579	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)C1(CN)CN	218131958	ZPFCMPLLJUFSCQ-NEPJUHHUSA-N	298.364	-0.171	0	40	CBAB	
O[C@@H]1[C@@H](NC2CCCC2)CO[C@H]1CN1CCOCC1	514289312	PTIJYEFKUOESDY-MELADBBJSA-N	270.373	-0.021	0	40	CBAB	biogenic,in-vitro
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1nccnc1N	585287729	CRNHLEQDQXGKPD-KKZNHRDASA-N	296.327	-0.440	0	40	CBAB	
CC(C)[C@@H](NC(=O)[C@@H]1CSC(C)(C)N1C=O)C(N)=O	1761416	BQJXZVUGNOVSRC-DTWKUNHWSA-N	287.385	-0.078	0	40	CBAB	
COc1ccc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc1	5400530	AHZNBPSNBOVOHL-UHFFFAOYSA-N	263.209	-0.372	0	40	CBAB	
COC(=O)Cc1cc(O)nc(N2CCN(C)CC2)n1	14608511	NDNYYQLYLJYDAT-UHFFFAOYSA-N	266.301	-0.351	0	40	CBAB	
CN(C(=O)[C@H](N)CCS(C)(=O)=O)C1CCOCC1	36321023	CNKYCFNLMNSRHE-SNVBAGLBSA-N	278.374	-0.614	0	40	CBAB	in-vitro
O=C(CN1CCCC1=O)N1CCN(c2ncccn2)CC1	44868851	DYZNVYINTXLKOS-UHFFFAOYSA-N	289.339	-0.252	0	40	CBAB	
C[C@@H](C(=O)NCCN1CCN(C)CC1)n1cncn1	45225673	HVKJFADHUDSTQL-NSHDSACASA-N	266.349	-0.797	0	40	CBAB	
CCOC(CNC(=O)C1CN(S(C)(=O)=O)C1)OCC	70817204	ZTYPCVFMPFVSJH-UHFFFAOYSA-N	294.373	-0.607	0	40	CBAB	
COc1cccc(NC(=O)C(=O)NC[C@@H](O)CN(C)C)c1	71793086	JNSDQSJSGYSXQK-LLVKDONJSA-N	295.339	-0.328	0	40	CBAB	
CN(C)S(=O)(=O)N1CCC[C@H]1c1cc(CO)[nH]n1	72357174	FIUBWFJHVFJBKU-JTQLQIEISA-N	274.346	-0.155	0	40	CBAB	
CCOC(=O)[C@@H](CC)N1C[C@@H](C(N)=O)O[C@H](C)C1	79106800	KBDKXXJZZJBDMK-BBBLOLIVSA-N	258.318	-0.097	0	40	CBAB	
Nc1ncccc1CN1CC[C@]2(CC(=O)NC2=O)C1	82120617	BAIGKAHCRJXHGN-ZDUSSCGKSA-N	260.297	-0.098	0	40	CBAB	
O=C(Nc1cnn([C@H]2CCOC2)c1)c1cc(=O)[nH]c(=O)[nH]1	96123177	FVKDGLJSMXMXIZ-QMMMGPOBSA-N	291.267	-0.527	0	40	CBAB	
COC(=O)[C@@H]1C(=O)[C@@H]2CC[C@@H]1C(=O)[C@H]2C(=O)OC	104208557	SIGHTNXEEHRSBY-YWIQKCBGSA-N	254.238	-0.257	0	40	CBAB	
COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)C(=O)O)cc1	252515010	FTFCFTFZQAOMAP-FOGDFJRCSA-N	285.321	-0.012	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)CCN2CCCC2)C1	257204196	ATLZUPTZNSSWDE-CYBMUJFWSA-N	296.415	-0.392	0	40	CBAB	
COc1ncc(CN2CC[C@@H]3OCC(=O)N(C)[C@H]3C2)cn1	257320599	VXNKNGAUQICCCE-RYUDHWBXSA-N	292.339	-0.083	0	40	CBAB	
CCN(C(=O)c1cccnn1)[C@@H]1COC[C@@H](O)[C@H]1O	643585484	OZMPZHMKFLGMPP-MXWKQRLJSA-N	267.285	-0.941	0	40	CBAB	
O=c1[nH]cc(NC(=S)N2CCOCC2)c(=O)[nH]1	948877	SPAVVYMRXJTTMC-UHFFFAOYSA-N	256.287	-0.908	0	40	CBAB	
NC(=S)Sc1nncn1C(=O)c1ccc(=O)[nH]n1	6651933	OMRNKHRJOCFZRO-UHFFFAOYSA-N	282.310	-0.614	0	40	CBAB	
CCN(CC)CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	12938588	KXQLOXUPLVEKTE-UHFFFAOYSA-N	268.317	-0.809	0	40	CBAB	
COC(=O)COC(=O)c1csc(S(N)(=O)=O)c1	22747940	JJSCBJNQYFWXCY-UHFFFAOYSA-N	279.295	-0.275	0	40	CBAB	
CC(C)N(C)S(=O)(=O)NCC(=O)N1CCCC1	32929471	JOQISBZAFMTGHB-UHFFFAOYSA-N	263.363	-0.217	0	40	CBAB	
O=C(C[C@@H]1NC(=O)NC1=O)NC[C@@H]1Cc2ccccc2O1	42727172	KAZMFCCVXKAMBH-UWVGGRQHSA-N	289.291	-0.296	0	40	CBAB	
O=C(CCNS(=O)(=O)c1ccccc1)NCCCO	95116894	YQQOEVNPYFAURR-UHFFFAOYSA-N	286.353	-0.146	0	40	CBAB	
CCOC(=O)C[C@](C)(O)CNC(=O)c1ccc(=O)n(C)c1	96013643	VNINKIAAXKWISF-AWEZNQCLSA-N	296.323	-0.181	0	40	CBAB	
CN(CCNS(C)(=O)=O)[C@H](CO)C(C)(C)C	97229490	ADNCGJRCKUIHCZ-SECBINFHSA-N	252.380	-0.126	0	40	CBAB	
COC(=O)C(=O)N1C[C@@]2(C)CNC[C@](C)(C1)C2=O	100576253	NBXDILFSHNDOHK-VXGBXAGGSA-N	254.286	-0.814	0	40	CBAB	
CCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	217352121	JNGCRSFIQPFOEQ-VHSXEESVSA-N	276.358	-0.990	0	40	CBAB	
COCCOc1cc(C(=O)NCCOCCO)ccn1	253406637	UUYCVLSTXYHKJE-UHFFFAOYSA-N	284.312	-0.155	0	40	CBAB	
CC(=O)NCc1cncc([C@H]2CCCN2CC(N)=O)n1	257201401	AHODGQZBSSITDL-GFCCVEGCSA-N	277.328	-0.265	0	40	CBAB	
CCOCCC(=O)N1CCC[C@@H](CS(N)(=O)=O)C1	330696493	CRKLWVPEQLILGM-SNVBAGLBSA-N	278.374	-0.060	0	40	CBAB	
Cc1nnc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)s1	575422688	MTEQOFAGTHZCAJ-NTSWFWBYSA-N	290.395	-0.293	0	40	CBAB	
CC(C)N1C[C@@]2(CCCN(C[C@H](O)CO)C2)C1=O	585099267	ACDDAOSUDQKZQQ-AAEUAGOBSA-N	256.346	-0.328	0	40	CBAB	
NC(=O)C(=O)NC[C@@H](O)c1ccc(-n2cccn2)cc1	1888916375	GRZDDXJWGXOQKK-LLVKDONJSA-N	274.280	-0.493	0	40	CBAB	
Cn1nnnc1SCC(=O)NCC(F)(F)F	3513095	VSOGGBGBELEBJX-UHFFFAOYSA-N	255.225	-0.019	0	40	CBAB	
COCCCNC(=O)C[C@@H](NCCCOC)C(=O)O	4186570	RCANXBJBJRORIE-SNVBAGLBSA-N	276.333	-0.392	0	40	CBAB	
NC(=O)C1CCN(C(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	4298348	CVEQOORAHGZDBO-YTWAJWBKSA-N	294.307	-0.636	0	40	CBAB	
CCS(=O)(=O)N1CCN(c2ncccn2)CC1	6048726	RGIXETMIBLBHAR-UHFFFAOYSA-N	256.331	-0.052	0	40	CBAB	
COC(=O)Cc1nc2c(N)nc(N)nc2nc1O	17061528	KPJSRKNMQZNJER-UHFFFAOYSA-N	250.218	-0.995	0	40	CBAB	
CC(=O)NCCNC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12	36644338	RISDCGYUEOYKDR-BXKDBHETSA-N	285.369	-0.307	0	40	CBAB	
C[C@]1(NC(=S)OC[C@@H]2CO2)CCS(=O)(=O)C1	40168252	MBZNMMSAVOCGBJ-CBAPKCEASA-N	265.356	-0.147	0	40	CBAB	
CCCCn1nnc(N2C[C@@H](C(=O)O)CC2=O)n1	45888016	MNFQTFKDEMTZOA-ZETCQYMHSA-N	253.262	-0.089	0	40	CBAB	
Cc1noc(C)c1S(=O)(=O)N1CC[C@@H](C(N)=O)C1	56089523	OBVRGYTUOJZAOD-MRVPVSSYSA-N	273.314	-0.213	0	40	CBAB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(O)C2)o1	62809023	UPBXCJDLFKVEAG-UHFFFAOYSA-N	274.298	-0.653	0	40	CBAB	
COCCS(=O)(=O)N1CCC(NC(=O)C2CC2)CC1	72265428	LGHDTYLZRMKUMH-UHFFFAOYSA-N	290.385	-0.047	0	40	CBAB	
CC(C)N1C[C@H](C(=O)N[C@H]2CCC(=O)NC2=O)CC1=O	89754034	FXONFBUUSKSADT-BDAKNGLRSA-N	281.312	-0.835	0	40	CBAB	
O=C([C@H]1CCc2n[nH]c(=O)cc2C1)N1CCNCC1	217568438	LIGZYNOEKSOZKX-VIFPVBQESA-N	262.313	-0.693	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN1C(=O)c1ccncc1	257239194	HOHYAVILCYLECT-LLVKDONJSA-N	262.313	-0.416	0	40	CBAB	
CC(C)N1CCO[C@]2(COCCN(S(C)(=O)=O)C2)C1	2055812548	WTBGIAOYCNZEGN-GFCCVEGCSA-N	292.401	-0.242	0	40	CBAB	
Cn1c(O)nc2c(N3CC[C@](F)(C(N)=O)C3)ncnc21	2086850281	NWBXTZCMXCZRDW-LLVKDONJSA-N	280.263	-0.527	0	40	CBAB	
Cc1nn(CC(=O)NCCO)c(=O)c2ccccc12	2281893	RVVMBSMZMZRSRR-UHFFFAOYSA-N	261.281	-0.187	0	40	CBAB	
CC(=O)c1ccccc1OC[C@H](O)CN(CCO)CCO	2701390	UANTYFAWWZEVRP-CYBMUJFWSA-N	297.351	-0.085	0	40	CBAB	
CCOC(=O)C1=NN[C@H](C(=O)OCC)[C@@H]1C(=O)OCC	4537912	XOMMRZJKTZKNTJ-YUMQZZPRSA-N	286.284	-0.380	0	40	CBAB	
COCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C	12658041	AHOSYWAETUYBBZ-UHFFFAOYSA-N	267.289	-0.971	0	40	CBAB	biogenic
CS(=O)(=O)N1CCN(C(=O)CCn2cccn2)CC1	40480913	AFLTUQIMCTUTSN-UHFFFAOYSA-N	286.357	-0.623	0	40	CBAB	
O=C(N[C@@]1(C(=O)O)CCSC1)[C@H]1COCCO1	43509149	QBUJWIQWNQKOHO-XCBNKYQSSA-N	261.299	-0.522	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCO[C@H](C)C1	44893506	NKBWCSSXNFFVHG-MRVPVSSYSA-N	281.312	-0.448	0	40	CBAB	
O=C(NCCN1CCOCC1)c1cc2c([nH]c1=O)CCC2	49551164	XYOSCQNTYPRXDJ-UHFFFAOYSA-N	291.351	-0.074	0	40	CBAB	
CCOC(=O)CNC(=O)C1CN(C(=O)c2cc(C)on2)C1	70810671	NBBZHAOSRGTLCG-UHFFFAOYSA-N	295.295	-0.266	0	40	CBAB	
Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1	78582661	RRWUHIBMUBKKAY-UHFFFAOYSA-N	265.317	-0.268	0	40	CBAB	
CN(C)CC(=O)N1CC2(CCN2C(=O)c2cnn(C)c2)C1	96078752	ZMRGSSADKTUXSJ-UHFFFAOYSA-N	291.355	-0.591	0	40	CBAB	
Nc1nc(S)c2ncn([C@@H]3O[C@@H](CO)[C@@H]4O[C@H]43)c2n1	104125161	SOQNQZCJPOKGEP-BZKDHIKHSA-N	281.297	-0.646	0	40	CBAB	
O=C(c1cccnc1)N1CC(N2C(=O)CNC2=O)C1	253473424	UVWINRTZBRISKP-UHFFFAOYSA-N	260.253	-0.542	0	40	CBAB	
CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C1CCC1)C2	514289800	ORDSCTCOJRPGLZ-UONOGXRCSA-N	279.384	-0.109	0	40	CBAB	biogenic,in-vitro
O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ncnc2[nH]cnc12	575425455	ZAXXAHLNNFOWMG-WDSKDSINSA-N	294.296	-0.952	0	40	CBAB	
O=C(NCc1cccnc1)C(=O)NC[C@H]1CCCO1	4959367	OZNNDYYPDVAQET-LLVKDONJSA-N	263.297	-0.007	0	40	CBAB	
Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1	11616248	PTOAARAWEBMLNO-PBXRRBTRSA-N	285.691	-0.297	0	40	CBAB	
Cc1c(C(=O)N2CCN(C)CC2)cnc2ncnn12	14608468	DFCAXJGLLUDSEX-UHFFFAOYSA-N	260.301	-0.180	0	40	CBAB	
CCN1CCN(C(=O)CN(C)S(C)(=O)=O)CC1	22606644	PFJQRCVHFGHMHC-UHFFFAOYSA-N	263.363	-0.958	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CCC[C@@H](N)C2)cc1C(N)=O	36297024	YUOAUMDTEWQECY-MRVPVSSYSA-N	286.357	-0.764	0	40	CBAB	
CC(C)NC(=O)CN1CCC(NS(C)(=O)=O)CC1	40477951	IWDWAPUCHSJZNN-UHFFFAOYSA-N	277.390	-0.475	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1C[C@H](C)O[C@@H](C)C1	44893425	XEPHOBCAMPQQCE-IUCAKERBSA-N	295.339	-0.060	0	40	CBAB	
C[C@@H](CN1CCOCC1)NC(=O)CCn1cncn1	46884821	UBIQRVYEBRCBKQ-NSHDSACASA-N	267.333	-0.495	0	40	CBAB	
COCCCNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1	48411679	VKEFTIBHELOVLQ-AOOOYVTPSA-N	266.363	-0.034	0	40	CBAB	
CNC(=O)CN(C)C(=O)CNC(=O)NC1CCCCC1	49085669	AIWZKGOHUWGOGX-UHFFFAOYSA-N	284.360	-0.177	0	40	CBAB	
C[C@@H]1CN(C(=O)CN2CCO[C@H](CN(C)C)C2)C[C@@H](C)O1	71878885	AIPUJNLMBRPWFR-MGPQQGTHSA-N	299.415	-0.115	0	40	CBAB	
COc1ncc(B(O)OC(C)(C)C(C)(C)O)c(OC)n1	200311169	DGOUQIROKRRGSR-UHFFFAOYSA-N	284.121	-0.253	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)c2n[nH]c3ccccc23)C[C@H]1O	257283752	OZSYYBBYQSEHHO-VXGBXAGGSA-N	288.307	-0.116	0	40	CBAB	
Cn1cc(S(N)(=O)=O)c(I)n1	408717723	QHHJDYHXMTZLGB-UHFFFAOYSA-N	287.082	-0.328	0	40	CBAB	
CO[C@H]1[C@H](CNC(=O)Cn2cncn2)COC[C@H]1OC	1615131623	XVWCARSKJRIDMF-FOGDFJRCSA-N	284.316	-0.929	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1	1842582	OLXZPDWKRNYJJZ-ACZMJKKPSA-N	251.246	-0.951	0	40	CBAB	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@@H](CCS(N)(=O)=O)C(=O)O	2583224	KHZQULOOYYQYLB-LURJTMIESA-N	282.318	-0.357	0	40	CBAB	
O=C(O)c1nccnc1C(=O)NCCCN1CCOCC1	3141601	MPBHKXGCIGGAEJ-UHFFFAOYSA-N	294.311	-0.373	0	40	CBAB	
C[C@H]1C[C@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C(=O)O1	12559214	CWDOUXVEBZLVPM-BQBZGAKWSA-N	278.268	-0.690	0	40	CBAB	
C[C@@]12C=C[C@]3(O1)[C@@H]1OCCCN1C(=O)[C@@H]3[C@@H]2C(=O)O	12661766	JYQCSJSOEZQAJI-FYTYDNSOSA-N	265.265	-0.011	0	40	CBAB	biogenic
Cn1cc(C(=O)CSc2nnnn2C)cc1C(N)=O	31840700	HBYJTJMDUYRZCJ-UHFFFAOYSA-N	280.313	-0.378	0	40	CBAB	
O=C(CCCNc1ncccn1)N[C@H]1CCS(=O)(=O)C1	45768791	PWFGWBGPDDGELQ-JTQLQIEISA-N	298.368	-0.028	0	40	CBAB	
CCN1CCC[C@@H]1CNC(=O)N[C@@H]1CCS(=O)(=O)C1	71913548	VGCYFAQXVZPUJX-GHMZBOCLSA-N	289.401	-0.043	0	40	CBAB	
c1c(-c2nnn[nH]2)cc(-c2nnn[nH]2)cc1-c1nnn[nH]1	95217399	GFBCVHAPAZSJFG-UHFFFAOYSA-N	282.231	-0.773	0	40	CBAB	
CC(=O)N1C[C@@H]2COC[C@]2(CNS(=O)(=O)C2CC2)C1	96108389	MMPDAZARBOBVCK-PWSUYJOCSA-N	288.369	-0.437	0	40	CBAB	
O=C1NC[C@H](C(=O)N(C[C@@H]2CCCO2)C[C@@H]2CCCO2)N1	107580392	JHTHVELLGSKJTH-SDDRHHMPSA-N	297.355	-0.146	0	40	CBAB	
Cc1nonc1C(=O)[C@@H]1[C@@H]2[C@H]3CO[C@H](O3)C(=O)[C@H]21	108247479	HSBUKHMBCOZJGR-OBQWHQEDSA-N	250.210	-0.253	0	40	CBAB	
CC(=O)NCC(=O)N1CCC2(CCCN(C)C2=O)CC1	108528112	BGEXEOPXBVEXDJ-UHFFFAOYSA-N	281.356	-0.017	0	40	CBAB	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO	113548901	QRJSEQKMURIAPW-JTQLQIEISA-N	253.254	-0.415	0	40	CBAB	
Nc1nccnc1[C@H]1CN(CC2(O)CCOCC2)CCO1	257227721	FQPSTYHPMNQFAH-LLVKDONJSA-N	294.355	-0.026	0	40	CBAB	
O=C1COC2(CCN(C(=O)c3cc[nH]n3)CC2)CN1	1146834815	FSDZMJIOZBVPBM-UHFFFAOYSA-N	264.285	-0.469	0	40	CBAB	
CN1CC[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]2C1=O	1565542321	LJPBKGIZTQSUMD-BDAKNGLRSA-N	263.301	-0.635	0	40	CBAB	
O=C(NC(CO)CO)c1cn(CC2CCCC2)nn1	2086945969	MXJGLTFNSCLPMF-UHFFFAOYSA-N	268.317	-0.449	0	40	CBAB	
COC(=O)c1ccc(NC(=O)CN2C(=O)CNC2=O)cc1	3271410	HPAZCHFDOCZHBT-UHFFFAOYSA-N	291.263	-0.037	0	40	CBAB	
Cn1c(N)c(-c2csc(N)n2)c(=O)n(C)c1=O	12735436	PHNOGIUTRHAPGK-UHFFFAOYSA-N	253.287	-0.628	0	40	CBAB	
CN(C1CCCCC1)S(=O)(=O)N1CCNC(=O)C1	29938206	ZNCKPXHJDUZQDJ-UHFFFAOYSA-N	275.374	-0.073	0	40	CBAB	
O=S1(=O)CC[C@@H](NC(=S)OCCOCCO)C1	40168498	JBWLUMZYFJROHY-MRVPVSSYSA-N	283.371	-0.927	0	40	CBAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCNC(=O)C1	47030637	UXWJHJYSUPDWPO-UHFFFAOYSA-N	298.320	-0.406	0	40	CBAB	
COC(=O)[C@@H](C)N1CCN(CC(=O)N(C)C)CC1	54115920	BFWMFCJGZHCGRX-SNVBAGLBSA-N	257.334	-0.746	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)Cn2cccn2)CC1	69951497	BVKNLFZLTXJWFM-LBPRGKRZSA-N	266.345	-0.202	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)N(C)[C@@H]2CCNC2)C[C@@H](C)O1	71310452	MFZZFSLGMHAKAO-GMTAPVOTSA-N	277.390	-0.366	0	40	CBAB	
CN1CCN(C(=O)COc2ccccc2F)[C@H](C(N)=O)C1	72350839	YTRRHGMANBKYND-NSHDSACASA-N	295.314	-0.168	0	40	CBAB	
CNC(=O)[C@]1(C)CN(C(=O)c2cnn(C)c2)CCO1	72355898	FGDIURKQMIBHJX-LBPRGKRZSA-N	266.301	-0.603	0	40	CBAB	
CCn1nc(CO)c2c1CCN(C[C@@]1(O)CCNC1)C2	77505427	XKCMIKDFALUAMP-CQSZACIVSA-N	280.372	-0.522	0	40	CBAB	
CN1C[C@]2(COCCN(c3ncccn3)C2)OCC1=O	96241191	TVEALXYDUJYCEX-ZDUSSCGKSA-N	278.312	-0.459	0	40	CBAB	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H](C)N(C)[C@@H]1C	105214519	WLQFHSNVPVXSLV-BGZDPUMWSA-N	257.286	-0.144	0	40	CBAB	
CC(=O)N[C@@H]1CN(c2nc(C)cc(C)n2)C[C@H]1O	257312588	UOQYAJQTCRZWNG-GHMZBOCLSA-N	250.302	-0.221	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CC(Nc3cccnn3)C2)cn1	585148933	LIMOXLSFOYJRQL-UHFFFAOYSA-N	294.340	-0.305	0	40	CBAB	
O=C1COC2(CCN(C(=O)CC3(O)CCC3)CC2)CN1	1142618881	OYAXMHVIYCYIPC-UHFFFAOYSA-N	282.340	-0.201	0	40	CBAB	
O=C(O)c1nc(C(=O)O)c(C(=O)O)nc1C(=O)O	2516009	RTHVZRHBNXZKKB-UHFFFAOYSA-N	256.126	-0.731	0	40	CBAB	
COCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	3882385	GMXUANDJYZKPIU-BSTOTGJRSA-N	267.281	-0.111	0	40	CBAB	in-vitro
O=c1[nH]c2ccc(S(=O)(=O)N3CCNCC3)cc2[nH]1	4219038	WXSIBTCKVIZDLA-UHFFFAOYSA-N	282.325	-0.550	0	40	CBAB	
CCOC(=O)[C@@H]1CCCN(c2cn[nH]c(=O)n2)C1	11991013	NUQYJNANHBEZAP-MRVPVSSYSA-N	252.274	-0.056	0	40	CBAB	
CNc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1	17324727	DYSDOYRQWBDGQQ-PRJMDXOYSA-N	265.273	-0.491	0	40	CBAB	
CS(=O)(=O)N1CCc2cc(C(=O)NCCO)ccc21	33722530	SLVXWBVWVDJJFZ-UHFFFAOYSA-N	284.337	-0.269	0	40	CBAB	
O=C(Cn1ccc(=O)[nH]c1=O)NC1(C(=O)O)CCCCC1	37453566	ZGEYMIROVKDRPD-UHFFFAOYSA-N	295.295	-0.560	0	40	CBAB	
Cn1cc(C(=O)N2CCN(c3ncccn3)CC2)nn1	38489081	TWFHGMRWKYIGKX-UHFFFAOYSA-N	273.300	-0.433	0	40	CBAB	
C[C@@H](CN1CCOCC1)NC(=O)Cn1cccn1	48291043	PAPLVQAVFMJCBM-NSHDSACASA-N	252.318	-0.280	0	40	CBAB	
CC1(C)NC(=O)N(CC(=O)N2CC[C@H](C(=O)O)C2)C1=O	62118415	DSBPKYPEEBRVTF-ZETCQYMHSA-N	283.284	-0.750	0	40	CBAB	
Cc1nnc2n1C[C@@H](NC(=O)[C@H]1COCCO1)CC2	65467447	JCBIMRSWGUEWGL-VHSXEESVSA-N	266.301	-0.567	0	40	CBAB	
CS(=O)(=O)CCN1CCO[C@@H](Cn2cccn2)C1	69464660	QHLWJCDTOLMDMC-LLVKDONJSA-N	273.358	-0.372	0	40	CBAB	
C[C@@H]1CCNC[C@H]1NS(=O)(=O)c1cnn(C)c1	71413192	OMSZQALGJBNXEC-PSASIEDQSA-N	258.347	-0.304	0	40	CBAB	
CCOCC(=O)Nc1ccc(-n2nnn(C)c2=O)cc1	75163057	CSELEQXWPJEDHI-UHFFFAOYSA-N	277.284	-0.059	0	40	CBAB	
CC(=O)N1CCN2C(=O)N(Cc3nccn3C)C[C@H]2C1	85436122	OHRGMUBWOJXKHX-LLVKDONJSA-N	277.328	-0.112	0	40	CBAB	biogenic,in-vitro
O=C(NC[C@@H](O)CN1CCOCC1)c1cc(F)ccc1O	95448181	YNOFGRISXUHOGU-LLVKDONJSA-N	298.314	-0.046	0	40	CBAB	
Cc1noc(C)c1S(=O)(=O)NC[C@]1(O)CCOC1	178986963	SRXNXASAGGEXKD-SNVBAGLBSA-N	276.314	-0.279	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)C(=O)O	218136232	QWWXCTCAUTVMRV-NHCYSSNCSA-N	299.304	-0.292	0	40	CBAB	
CCCn1c(=O)[nH]c(C(=O)O)c(CN2CCOCC2)c1=O	222652452	SBGGNMWIQYUARM-UHFFFAOYSA-N	297.311	-0.523	0	40	CBAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)CCCCN)C[C@@H]21	257296074	RBCRXUBBAJIEKS-WDEREUQCSA-N	269.345	-0.427	0	40	CBAB	
CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC	119606	GVGGOCKWWDYOBK-UHFFFAOYSA-N	251.290	-0.115	0	40	CBAB	biogenic
CC(=O)N1CCc2cc(S(=O)(=O)NCC(=O)O)ccc21	2928233	KAHUVIGXAMMBQM-UHFFFAOYSA-N	298.320	-0.042	0	40	CBAB	
CSc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)[nH]nc12	5424975	DIQKJLLWWOYCKY-FZFGYESDSA-N	298.324	-0.771	0	40	CBAB	
C[C@@H]1CN(Cc2nc(N)nc(N(C)C)n2)CCO1	24014461	XWQDKPCUNCLTMS-MRVPVSSYSA-N	252.322	-0.260	0	40	CBAB	
O=C1CCC(C(=O)NC[C@H]2CCN(C3CC3)C2)=NN1	37864277	FBMCATFBOKLXQL-SECBINFHSA-N	264.329	-0.147	0	40	CBAB	
CCCCNC(=O)CN1CCN(CCC(=O)N(C)C)CC1	40511224	ZMALMTDYKIIQAM-UHFFFAOYSA-N	298.431	-0.001	0	40	CBAB	
O=C(O)[C@H]1COCCN1C(=O)CCn1cccn1	88375749	SSVPIEGVYAIUBZ-SECBINFHSA-N	253.258	-0.415	0	40	CBAB	
COCCNC(=O)N[C@@H]1CCN(c2cnn(C)c2)C1	96410706	ATGDSGMVWPUBFO-SNVBAGLBSA-N	267.333	-0.056	0	40	CBAB	
O=C(O)CN1C(=O)S[C@H]([C@H]2SC(=O)NC2=O)C1=O	101375814	ISBUDJYFBRDNEO-QWWZWVQMSA-N	290.278	-0.513	0	40	CBAB	
CC(C)[C@H]1C(=O)NCCN1C(=O)c1ccc(=O)n(C)c1	108804370	OBCXXMXPVJZPTQ-LBPRGKRZSA-N	277.324	-0.018	0	40	CBAB	
CCN(CC)C(=O)CN1CC[C@H](O)[C@@H](NC(C)=O)CC1	257234307	GSYHTFHIOFQYSX-STQMWFEESA-N	285.388	-0.184	0	40	CBAB	
CNC(=O)c1cc(S(=O)(=O)NCCO)ccc1C	408597919	WLHMNVZTPHYJCG-UHFFFAOYSA-N	272.326	-0.375	0	40	CBAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1ccncn1	585288344	WGHWKSZGIKISCD-UTUOFQBUSA-N	281.312	-0.023	0	40	CBAB	
CC(=O)O[C@H]1[C@H](OC(C)=O)N(C(C)=O)C(=O)N1C(C)=O	190131	YFVKOCQCCWOKII-UWVGGRQHSA-N	286.240	-0.405	0	40	CBAB	
Nc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)scc12	5580381	VTCXCOOTIXNZFE-KDBVAPGDSA-N	283.309	-0.573	0	40	CBAB	
C/C=C/Cn1c(NN)nc2c1c(=O)[nH]c(=O)n2C	5725472	DESRTFWXGQLJKI-ONEGZZNKSA-N	250.262	-0.715	0	40	CBAB	
Nc1nnc(SCc2cc(=O)[nH]c(=O)[nH]2)s1	6219572	YUSUMTIFSHTNJC-UHFFFAOYSA-N	257.300	-0.211	0	40	CBAB	
CCCn1c(N)c(C(=O)Cn2ccnc2)c(=O)[nH]c1=O	10809604	PQAXQNVVEUMZJZ-UHFFFAOYSA-N	277.284	-0.392	0	40	CBAB	
Cn1c(=O)c2c(nc(-[n+]3ccccc3)n2C)n(C)c1=O	13207336	JJXWGWUCIPJNLX-UHFFFAOYSA-N	272.288	-0.753	0	40	CBAB	
Cn1c(O)nc2nnc(-c3cccnc3)nc2c1=O	18240650	IRHWYAMZMVMBJG-UHFFFAOYSA-N	256.225	-0.114	0	40	CBAB	biogenic
CN(CC(=O)N1CCCC1)c1ccc2nnnn2n1	22202775	RFLDIAAFFROYPW-UHFFFAOYSA-N	261.289	-0.422	0	40	CBAB	
C[C@@H](CNC(=O)CN(C)S(C)(=O)=O)N1CCCC1	42506338	FUASECKSEBAVJD-JTQLQIEISA-N	277.390	-0.522	0	40	CBAB	
CC(C)NC(=O)CN1CCN(C(=O)c2csnn2)CC1	56158834	KFDFIJDYPXUAMQ-UHFFFAOYSA-N	297.384	-0.180	0	40	CBAB	
Cc1cc(C(=O)NCCN2CCOCC2)nn1C	65402560	LTZKXRGKIXJENR-UHFFFAOYSA-N	252.318	-0.209	0	40	CBAB	
CC(C)[C@@H](O)CNS(=O)(=O)C[C@H]1CCOC1	71921003	YQOGVMPGPKPBMX-UWVGGRQHSA-N	251.348	-0.041	0	40	CBAB	
O=S1(=O)CC=C(S(=O)(=O)N2CCCC2)C1	74942175	PGSLRTJDIJORBD-UHFFFAOYSA-N	251.329	-0.276	0	40	CBAB	
CC(=O)N1CCN(C(=O)C(C)C)C[C@@]2(CNC(=O)C2)C1	96143288	MPPCRPBEYIWCDW-AWEZNQCLSA-N	281.356	-0.161	0	40	CBAB	
Cc1nnc(N2CCC[C@]3(CN(C(=O)CO)CCO3)C2)o1	96226810	SWAOFJAVYHIOKK-ZDUSSCGKSA-N	296.327	-0.432	0	40	CBAB	
CN1CCN(c2ccncn2)C[C@@H](C(=O)N(C)C)C1	257329596	XKRLZXHCEGATLL-NSHDSACASA-N	263.345	-0.067	0	40	CBAB	
CN1CCO[C@@H]2CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]21	614582806	HFEIDLVWWHUMID-OBPIAQAESA-N	266.341	-0.190	0	40	CBAB	
O=C1NC(=O)C(O)(CC(=O)c2ccccc2)C(=O)N1	9420059	NWWZGWZTAZLVRQ-UHFFFAOYSA-N	262.221	-0.644	0	40	CBAB	
CC(C)N(CC(N)=O)CC(=O)Nc1ccc(C(N)=O)cc1	10278417	LUFWKNQBAOUDER-UHFFFAOYSA-N	292.339	-0.080	0	40	CBAB	
O=S1(=O)C[C@H]2NC(=S)N(C[C@@H]3CCCO3)[C@@H]2C1	12176067	PIJOLBLNQCONDY-DJLDLDEBSA-N	276.383	-0.479	0	40	CBAB	
O=C(O)c1cccc(S(=O)(=O)N[C@@H]2CCOC2=O)c1	19812388	NCANXPQBPYADOG-SECBINFHSA-N	285.277	-0.021	0	40	CBAB	in-vitro
C[C@H](Sc1nc(N)cc(=O)[nH]1)C(=O)N1CCOCC1	20297535	JJTXDQGQOVIFQY-ZETCQYMHSA-N	284.341	-0.309	0	40	CBAB	
C[C@H](NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1)C(=O)O	37434972	YOHYJMZKAZPNGN-NTSWFWBYSA-N	282.218	-0.014	0	40	CBAB	
COc1ncccc1CNC(=O)[C@@H](C)NC(N)=O	44908748	VLARADQJPQMXFB-SSDOTTSWSA-N	252.274	-0.237	0	40	CBAB	
Cn1c(=O)c2ccc([C@H]3CNCCO3)nc2n(C)c1=O	72344482	UHJBVMRXYRSPEM-SNVBAGLBSA-N	276.296	-0.707	0	40	CBAB	
CCOC(=O)CN(Cn1cncn1)Cn1cncn1	73353739	BCHKJOWJWMFJOY-UHFFFAOYSA-N	265.277	-0.650	0	40	CBAB	
Cc1cn[nH]c1[C@H]1COCCN1S(=O)(=O)N(C)C	257325007	WRBRRZMRYLXMHX-SECBINFHSA-N	274.346	-0.102	0	40	CBAB	
O=C(Cc1c(F)cccc1F)N[C@@H]1COC[C@@H](O)[C@H]1O	643585247	ZBFPHCQPTWVZGG-WZRBSPASSA-N	287.262	-0.256	0	40	CBAB	
COc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)O1	4557108	BCKDNMPYCIOBTA-LYFYHCNISA-N	281.272	-0.942	0	40	CBAB	in-vitro
CCOC(=O)C[C@]1(O)CSc2nc(N)cc(=O)n21	5707045	QEPDUWGNXBCFLK-JTQLQIEISA-N	271.298	-0.471	0	40	CBAB	
CNC(=O)[C@@H]1[C@@H](C(=O)NC)C(=O)C(=O)N1C1CCCCC1	6179123	VLRCUZLBTAMKSR-ZJUUUORDSA-N	295.339	-0.793	0	40	CBAB	
Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1C(=O)O	13069211	FKZAJKMODKUTIO-UHFFFAOYSA-N	298.320	-0.186	0	40	CBAB	
NC(=O)NC(=O)CCN1CCN(c2cnccn2)CC1	26170843	OFGOXKMOHAPECC-UHFFFAOYSA-N	278.316	-0.816	0	40	CBAB	
CC(C)[C@@H](NC(=O)c1ccc(=O)n(C)n1)C(=O)O	36966038	KXBDRUSHKXZPKA-SECBINFHSA-N	253.258	-0.381	0	40	CBAB	
O=C(O)CCNC(=O)c1cnc2sccn2c1=O	37433926	CIDSVXJQMJPNAZ-UHFFFAOYSA-N	267.266	-0.040	0	40	CBAB	
CC(=O)N[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2C(=O)O)C1	37832918	ABYGQSMFNBOJIC-BBBLOLIVSA-N	254.286	-0.166	0	40	CBAB	
CC(C)CO[C@@H](C)C(=O)NCCNS(C)(=O)=O	42403786	HIZKCYUCEUUYLK-VIFPVBQESA-N	266.363	-0.287	0	40	CBAB	
O=C(CC[C@H]1NC(=O)NC1=O)NCC[C@H]1CCCO1	97637172	VLSBCQVAMBTSEY-RKDXNWHRSA-N	269.301	-0.340	0	40	CBAB	
CCS(=O)(=O)N1CCN(CCNC(C)C)CC1	193430893	MOIOGFUGMFTCDH-UHFFFAOYSA-N	263.407	-0.048	0	40	CBAB	
CCS(=O)(=O)NCc1nccc(N2CCOCC2)n1	206722306	MYJHUXVULBIXQX-UHFFFAOYSA-N	286.357	-0.248	0	40	CBAB	
NC(=O)CNC(=O)COc1ccn(-c2ccccc2)n1	226853645	NOXNWZRGSTXGHR-UHFFFAOYSA-N	274.280	-0.147	0	40	CBAB	
CC(C)[C@H](Cn1nccn1)NC(=O)c1ccc(=O)n(C)n1	238977041	ZXBFTHBJXWPVQC-NSHDSACASA-N	290.327	-0.174	0	40	CBAB	
Cc1cc(NCCO)nc(C2CN(S(C)(=O)=O)C2)n1	257299906	RSDHBLXEXCYTBD-UHFFFAOYSA-N	286.357	-0.452	0	40	CBAB	
O=C1NCCN1C(=O)N1CCN(c2nccs2)C(=O)C1	1775966032	PRCMKRHGWMHKBN-UHFFFAOYSA-N	295.324	-0.063	0	40	CBAB	
O=C(CNC(=O)c1ccccc1)NCS(=O)(=O)O	1594197	NKEOVFFTANHUNM-UHFFFAOYSA-N	272.282	-0.622	0	40	CBAB	
CC(=O)OC[C@H](OC(C)=O)[C@H]1OCO[C@@H]2COCO[C@@H]21	5249511	QYHRJLJIFREXHO-NOOOWODRSA-N	290.268	-0.404	0	40	CBAB	
Cn1nnc2c(=O)n(CC(=O)NCc3ccccc3)cnc21	12443937	ILGJXKWVSAHAAY-UHFFFAOYSA-N	298.306	-0.159	0	40	CBAB	
CCCNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	12821787	KLRJKNCQCJTCNU-UHFFFAOYSA-N	276.296	-0.228	0	40	CBAB	
O=C(NCCc1ccc2c(c1)OCCO2)[C@H]1C[C@@H](O)CN1	20434157	SMQRFZFVOKCHNG-VXGBXAGGSA-N	292.335	-0.161	0	40	CBAB	
CNC(=O)NC(=O)CNc1cccc(-n2cnnn2)c1	22900653	PERWOYUXFJBFCF-UHFFFAOYSA-N	275.272	-0.470	0	40	CBAB	
CN(CC(=O)O)C(=O)[C@H]1CCCCN1S(C)(=O)=O	37448084	JSTUSOHLQJRFHS-MRVPVSSYSA-N	278.330	-0.657	0	40	CBAB	
COC(=O)CNC(=O)[C@@H](Cc1ccccc1)n1cnnn1	43597098	HWUUDLBOVSAEIL-LLVKDONJSA-N	289.295	-0.254	0	40	CBAB	
C[C@H]1CN(C(=O)CCNS(C)(=O)=O)[C@@H](C)CO1	44916539	ONHVKPDDKDLMBJ-IUCAKERBSA-N	264.347	-0.439	0	40	CBAB	
O=C(N[C@H]1CCCNC1=O)c1ccc(-n2cnnn2)cc1	58263895	DRNJNFWCICFKRY-NSHDSACASA-N	286.295	-0.329	0	40	CBAB	
C[C@@H]1C(=O)NCCN1[C@@H]1CCN(CC(F)(F)F)C1=O	78641140	HCGFKJCALJECSW-HTQZYQBOSA-N	279.262	-0.030	0	40	CBAB	
C[C@H](CNC(=O)NCc1cc[nH]n1)N1CCOCC1	89901078	QJDUGVDNRDPYMP-SNVBAGLBSA-N	267.333	-0.070	0	40	CBAB	
CCCN1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1	89959111	JEEHHIVWPXYBRJ-UHFFFAOYSA-N	280.372	-0.388	0	40	CBAB	
C[C@H]1NCCC[C@H]1NS(=O)(=O)c1cnn(C)c1	91496828	VADUJWIKOHRIHC-PSASIEDQSA-N	258.347	-0.161	0	40	CBAB	
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccccn3)C[C@H]2N1C	96054214	LHIUNOFYLLDPLJ-WCFLWFBJSA-N	288.351	-0.028	0	40	CBAB	
CNC(=O)[C@@H]1C[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2N1C	96054218	QVUPFQCARSZOLT-INTQDDNPSA-N	287.385	-0.771	0	40	CBAB	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H]2CC[C@H]1N2C	100133237	GFZRMTCBJHINDD-BGZDPUMWSA-N	255.270	-0.390	0	40	CBAB	in-vitro
Cc1cc(=O)[nH]c(-n2nc(C)c(CCO)c2O)n1	102956353	IHOGLABOOGETNQ-UHFFFAOYSA-N	250.258	-0.187	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN1C(=O)c1cnc(C)cn1	257257641	KQMQUOAETOHQIS-LLVKDONJSA-N	277.328	-0.713	0	40	CBAB	
CCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CN(C)C)[C@@H](O)[C@H]2O1	604381979	XKQLEOJBNAHLHR-LZFBMIIGSA-N	286.372	-0.250	0	40	CBAB	biogenic,in-vitro
O=C([C@@H]1CCCO1)N1CCN(c2ncc(F)cn2)C(=O)C1	1775965511	AQNPLANPLKEAOM-JTQLQIEISA-N	294.286	-0.030	0	40	CBAB	
COc1nc(N(C)C)nc(N(C#N)[C@H](C)C(=O)N(C)C)n1	68523	HBDCRZDLXMXUEO-MRVPVSSYSA-N	293.331	-0.290	0	40	CBAB	
Cn1c(=O)c2c(ncn2CN2CCCC2)n(C)c1=O	394504	OVEDMCYZXLAOHO-UHFFFAOYSA-N	263.301	-0.513	0	40	CBAB	
O[C@H]1[C@H](O)[C@H](O)CO[C@H]1n1cnc2c(=S)[nH]cnc21	4964113	BPIINOQXEGAJIX-UHTZMRCNSA-N	284.297	-0.900	0	40	CBAB	
COCCCn1c(=O)c2ccccc2n(CC(N)=O)c1=O	4999953	RDBLEZOWOIQDEC-UHFFFAOYSA-N	291.307	-0.315	0	40	CBAB	
O=S1(=O)C[C@@H]2SC(=S)N(CCO)[C@@H]2C1	5613053	HJGKFUMCCBEDRM-RITPCOANSA-N	253.370	-0.522	0	40	CBAB	
N=C1N[C@@H]2[C@H](CCCCC(=O)O)[S@@](=O)C[C@@H]2N1	18192632	YAMSKNCJZZUJME-KBUMHGCDSA-N	259.331	-0.373	0	40	CBAB	
CCCCN(C)S(=O)(=O)NCC(=O)NCCOC	26764323	OYERZFVLFKZSFB-UHFFFAOYSA-N	281.378	-0.685	0	40	CBAB	
COCCNC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	29462839	QENXYWZTMZUVEJ-UHFFFAOYSA-N	263.253	-0.407	0	40	CBAB	
CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)o1	32644972	LHYBQZOMFCZODU-UHFFFAOYSA-N	274.298	-0.340	0	40	CBAB	
N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)C(Cl)(Cl)Cl	36008901	RNOCOHMWSWVQFQ-QWWZWVQMSA-N	295.575	-0.403	0	40	CBAB	
CCS(=O)(=O)N1CCN(C(=O)CSC)CC1	52052847	LNUHCYXDGYESOU-UHFFFAOYSA-N	266.388	-0.157	0	40	CBAB	
COc1c(CNCCS(C)(=O)=O)c(C)nn1C	58325224	SRZPLEQDRGMIII-UHFFFAOYSA-N	261.347	-0.129	0	40	CBAB	
CCc1ccc(CN2CCN3C(=O)CNC(=O)[C@H]3C2)nc1	65456971	ANMIBAQFWJJSOY-CYBMUJFWSA-N	288.351	-0.213	0	40	CBAB	
C[C@H](O)[C@H]1NC(=O)[C@H]2Cc3ccccc3CN2C1=O	72233515	SPJKCFQHLGANGL-XXILOJSOSA-N	260.293	-0.181	0	40	CBAB	
CC(C)C[C@H](CNC(=O)[C@@H]1CNC(=O)N1)N1CCOCC1	89802490	UGVQFUNWZOQAKU-NEPJUHHUSA-N	298.387	-0.469	0	40	CBAB	
CO[C@H]1CNC[C@@H]1NC(=O)Cn1c(=O)oc2ccccc21	195554071	SIAFEHICGPEBHP-CABZTGNLSA-N	291.307	-0.303	0	40	CBAB	
CCCNc1ncc(CN[C@H](CC(N)=O)C(=O)O)cn1	218763749	DTLWUWDERXYSME-SECBINFHSA-N	281.316	-0.283	0	40	CBAB	
Cc1cc(=O)n(CC(=O)N2CC[C@H](n3nccn3)C2)cn1	253471995	HJTISZYJXKHENR-NSHDSACASA-N	288.311	-0.383	0	40	CBAB	
CN1CCN(CC(=O)N2CCCCC2)C[C@@H](C(N)=O)C1	257316770	VGYLLGLEYMVTMZ-LBPRGKRZSA-N	282.388	-0.652	0	40	CBAB	
CCN(C(=O)c1ncoc1C)[C@@H]1COC[C@@H](O)[C@H]1O	585286309	KKWGSOKBPWJDBD-KKZNHRDASA-N	270.285	-0.434	0	40	CBAB	
O=C1CNC(=O)N1C1CN(c2ncc(Cl)cn2)C1	1776008937	CKMREPZHLUULNH-UHFFFAOYSA-N	267.676	-0.130	0	40	CBAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)N1CCOCC1	1471472	FPLBPRMBENXSGL-KATARQTJSA-N	253.254	-0.501	0	40	CBAB	
CC(=O)Nc1ccccc1[C@]1(O)NC(=S)NC1=O	3159610	NRUWZCUMFPUAAL-LLVKDONJSA-N	265.294	-0.206	0	40	CBAB	
C[C@](NC(=O)Cn1cnnn1)(C(=O)O)c1ccccc1	52878676	GNNIORRJYLHFKP-GFCCVEGCSA-N	275.268	-0.211	0	40	CBAB	
CN[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1	53202923	GNMGYWPYMVOWQA-VIFPVBQESA-N	258.347	-0.207	0	40	CBAB	
CN(Cc1nnnn1C1CC1)[C@@H]1CCS(=O)(=O)C1	58390981	LVDAERWVAOJFJJ-SECBINFHSA-N	271.346	-0.373	0	40	CBAB	
COc1ccc(S(=O)(=O)NOCC(=O)O)c(OC)c1	70185529	ATZADLMTNPZLGH-UHFFFAOYSA-N	291.281	-0.002	0	40	CBAB	
CN(C)S(=O)(=O)N1CCO[C@H](c2ccncn2)C1	72381792	AUVDBXMXLIHWKL-JTQLQIEISA-N	272.330	-0.344	0	40	CBAB	
CN(C)CC(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cnn(C)c1	96245989	PDJYMPAUIGXSKZ-NWDGAFQWSA-N	291.355	-0.312	0	40	CBAB	
COCCS(=O)(=O)N1CCO[C@H](c2cnn(C)c2)C1	97012565	UXSWNIYEHNQBEQ-NSHDSACASA-N	289.357	-0.230	0	40	CBAB	
CCC(NCCCN(C)C)=C1C(=O)NC(=O)NC1=O	101074753	VHHUTNKQMGXVGB-UHFFFAOYSA-N	268.317	-0.442	0	40	CBAB	
CCCS(=O)(=O)N1CC[C@](O)(CN(C)C)C1	257299890	RSBWULURWZGFCR-JTQLQIEISA-N	250.364	-0.275	0	40	CBAB	
COc1ccc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)cc1F	585286542	ZTMABBPZDVGUIP-XWIASGKRSA-N	299.298	-0.068	0	40	CBAB	
NCCCN1CCCN=C1C1=NCCCN1CCCN	1716325	YMUWYTXHKQTIGX-UHFFFAOYSA-N	280.420	-0.108	0	40	CBAB	
CCC(CO)(CO)NC[C@H](O)COCc1ccco1	2642041	QJBPDOSBOCJHNG-NSHDSACASA-N	273.329	-0.120	0	40	CBAB	
COc1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4775772	YSHDAMLQPKTCBM-NHRVJRKFSA-N	281.268	-0.949	0	40	CBAB	
COc1cccc(CNC(=O)C(=O)NC[C@H](C)O)c1	9991829	FOXANNXXLAKUCX-VIFPVBQESA-N	266.297	-0.192	0	40	CBAB	
CS(=O)(=O)NCc1nnnn1-c1cccc(F)c1	10594553	JQDVNZBZLBGQEX-UHFFFAOYSA-N	271.277	-0.149	0	40	CBAB	
Cn1cc(CCNC(=O)N[C@H]2CCS(=O)(=O)C2)cn1	42870625	NGLQLXHATGYEQG-JTQLQIEISA-N	286.357	-0.551	0	40	CBAB	
Cc1nc(S(=O)(=O)N2CCNC[C@H]2C)cn1C	54371177	KGQVVVMLNANVNT-MRVPVSSYSA-N	258.347	-0.289	0	40	CBAB	
CS(=O)(=O)N1CC[C@H](n2cc(C(=O)O)cn2)C1	72343585	HBRYGFNRZVLIDG-QMMMGPOBSA-N	259.287	-0.212	0	40	CBAB	
COC[C@H](NC(=O)[C@H]1CC1(Cl)Cl)C(N)=O	89377419	XEAXSEDKAQZDGP-UHNVWZDZSA-N	255.101	-0.203	0	40	CBAB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1[C@@H]1CCS(=O)(=O)C1	100382580	LFQGTPUPHNZRTJ-QUARPLMYSA-N	281.333	-0.019	0	40	CBAB	
O=C(c1ccccc1)N(CCO)[C@H]1CS(=O)(=O)C[C@H]1O	217343255	YLFHKKWKOQEICM-NWDGAFQWSA-N	299.348	-0.721	0	40	CBAB	
CCOC(=O)N1NC(=S)N[C@@H]2CS(=O)(=O)C[C@H]21	217362277	WRQOPMHXPUBXBB-PHDIDXHHSA-N	279.343	-0.997	0	40	CBAB	
O=C1CCCN1CC(=O)N1CCO[C@@H](c2cnccn2)C1	257252908	JWQKWTJNZDJTDP-GFCCVEGCSA-N	290.323	-0.001	0	40	CBAB	
CC(=O)N(CC(=O)O)C[C@H]1CN(C(=O)C(C)C)CCO1	681944080	SIFALXLKVRHAOQ-LLVKDONJSA-N	286.328	-0.197	0	40	CBAB	
N[C@@H](Cc1cccc(C[C@H](N)C(=O)O)c1)C(=O)O	1834294	DZCMRCRDZVWADN-UWVGGRQHSA-N	252.270	-0.405	0	40	CBAB	biogenic
C[C@@H](O)CN[C@@H](CC(=O)Nc1cccnc1)C(=O)O	5258856	SCDOHQSACGPAKR-SCZZXKLOSA-N	267.285	-0.166	0	40	CBAB	
C[C@@H]1O[C@@H](Sc2ncnc3nc[nH]c23)[C@@H](O)[C@@H](O)[C@@H]1O	8651764	TVPVIRSGJHKOBG-UHHBNUTMSA-N	298.324	-0.728	0	40	CBAB	
O=c1[nH]ccc2c1ccn2[C@H]1C[C@@H](O)[C@H](CO)O1	8656059	UALQFXHTDJTTDP-OUAUKWLOSA-N	250.254	-0.030	0	40	CBAB	
O=C(NCCO)[C@@H]1CCCN(c2ncnc3[nH]cnc23)C1	8791934	CYUHJGYRPKFALS-SECBINFHSA-N	290.327	-0.322	0	40	CBAB	biogenic
Cn1nc(C(=O)NCC(=O)O)c2ccccc2c1=O	15021552	TUSONUJLTMWTEK-UHFFFAOYSA-N	261.237	-0.252	0	40	CBAB	
O=C(NCCNc1ncccn1)c1ccc(O)nn1	32931408	ALGDKOZSXKGCAN-UHFFFAOYSA-N	260.257	-0.186	0	40	CBAB	
CC(C)CN(CC(N)=O)Cc1nnnn1C1CC1	46061177	AGLSVQVTPVMUTB-UHFFFAOYSA-N	252.322	-0.049	0	40	CBAB	
CN(C)CCNC(=O)C(=O)NCC[C@@H](O)c1ccoc1	90613273	JHZTVWVJKKLSKY-LLVKDONJSA-N	283.328	-0.503	0	40	CBAB	
NC(=O)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1	95381664	URLZETZUPKFOJV-UHFFFAOYSA-N	294.330	-0.133	0	40	CBAB	
Cn1cc(CN2CCc3nnc(CO)n3CC2)cn1	96084559	BSPFYLCEBJAKHH-UHFFFAOYSA-N	262.317	-0.438	0	40	CBAB	
O=c1c(NCCCn2ccnc2)c(N2CCOCC2)c1=O	101695881	SFGONSOHPHCPPZ-UHFFFAOYSA-N	290.323	-0.182	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CCCN(c2ccnc(C(N)=O)c2)C1	131353640	BPMSHAWSSPUXCW-SECBINFHSA-N	298.368	-0.302	0	40	CBAB	
C[C@@H](O)[C@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O	218766559	NUNKWNHLVNLUDZ-KOLCDFICSA-N	296.327	-0.763	0	40	CBAB	
CC(=O)N1C[C@H]2OC[C@H](CNS(=O)(=O)C3CC3)[C@H]2C1	306141826	WHKFBJBWFHVCFM-MVWJERBFSA-N	288.369	-0.439	0	40	CBAB	
CNS(=O)(=O)C[C@@H]1CCCN1Cc1ccn(C)n1	332609012	BLGXBFDUSUSBSA-NSHDSACASA-N	272.374	-0.066	0	40	CBAB	
CN(C)S(=O)(=O)N[C@H]1CCc2onc(CO)c2C1	2055729984	MKFPJUPHZLOTKF-ZETCQYMHSA-N	275.330	-0.580	0	40	CBAB	
CCOC(=O)Cn1nnc(-c2cn(C)nc2C)n1	2786954	UUPTYINDDKEHPM-UHFFFAOYSA-N	250.262	-0.055	0	40	CBAB	
Cn1c(=O)c2cc(C(=O)N3CCCC3)cnc2n(C)c1=O	12821636	QXCOVBIXFCWUSX-UHFFFAOYSA-N	288.307	-0.132	0	40	CBAB	
O=C1CCN(Cn2nc3ccccn3c2=O)CCN1	32771159	NNMMFBIXJCYOEU-UHFFFAOYSA-N	261.285	-0.725	0	40	CBAB	
CC(C)CS(=O)(=O)CC(=O)N[C@@H]1CCCCNC1=O	40528794	VBKCWSCAWVJQER-SNVBAGLBSA-N	290.385	-0.158	0	40	CBAB	
COc1ncccc1NC(=O)Cn1ccc(=O)[nH]c1=O	40541619	OUNXZLMSVYKCAB-UHFFFAOYSA-N	276.252	-0.421	0	40	CBAB	
C[C@H](CNC(=O)NCCc1cnn(C)c1)N1CCOCC1	46261800	UTVZGXWQDLUSGJ-GFCCVEGCSA-N	295.387	-0.018	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CCCN(c2ncccn2)C1	48671704	KGSCIEKIDWYFTA-SECBINFHSA-N	256.331	-0.005	0	40	CBAB	
Cn1nc(Br)c2c(=O)n(CC(=O)O)cnc21	57218477	PEFMXYOCMKWEST-UHFFFAOYSA-N	287.073	-0.023	0	40	CBAB	in-vitro
CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1cccnc1N	72350920	XUDJFBYURNOGHL-JTQLQIEISA-N	277.328	-0.834	0	40	CBAB	
Cn1c(S)nnc1[C@@H](O)[C@@H](O)c1n[nH]c(=S)n1C	85392038	PMWUQCUHFAREBF-ZXZARUISSA-N	288.358	-0.338	0	40	CBAB	
Cc1nnsc1C(=O)N1CCN(C[C@@H](C)O)CC1	85436811	WNVCAURXNSSNSN-MRVPVSSYSA-N	270.358	-0.015	0	40	CBAB	
CCCN(C(=O)c1cncn1C)[C@@H]1COC[C@@H](O)[C@H]1O	643585672	XSWZYYZUZXSSSZ-UTUOFQBUSA-N	283.328	-0.607	0	40	CBAB	
CCn1ncc(NC(=O)c2ccnn2C)c1C(N)=O	2782288	BPJNOEYJLXRMSB-UHFFFAOYSA-N	262.273	-0.012	0	40	CBAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCOc1ccccc1	14200231	VQDWXSZTNMGUPA-UHFFFAOYSA-N	289.291	-0.268	0	40	CBAB	
CCCN1CN=c2s/c(=C\C(=O)OC)c(=O)n2C1	19899409	JBQFKMUGOZDMSL-YVMONPNESA-N	269.326	-0.877	0	40	CBAB	
O=C(O)[C@@H]1CS(=O)(=O)CN1C(=O)c1ccco1	26421473	LVPPZINTABBQKW-LURJTMIESA-N	259.239	-0.439	0	40	CBAB	
C[C@@H]1C[C@H]1C(=O)NCCC(=O)NC[C@@H](C)N1CCOCC1	30682816	FCZBZVHTLRBQGV-JHJVBQTASA-N	297.399	-0.014	0	40	CBAB	
CNC(=O)CN(C)C(=O)c1csc(NC(C)=O)n1	32914289	RDHLPMXMGQKKJA-UHFFFAOYSA-N	270.314	-0.081	0	40	CBAB	
CN(Cc1ccncc1)C(=O)CN(C)S(C)(=O)=O	40505205	LGIKCWMZJLWKTE-UHFFFAOYSA-N	271.342	-0.069	0	40	CBAB	
NC(=O)c1ccc(CNC(=O)CN2CSCC2=O)cc1	43550107	LRHBUMCREBONAT-UHFFFAOYSA-N	293.348	-0.065	0	40	CBAB	
NC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1	52550770	QSVSYBBNHYBCTO-DTWKUNHWSA-N	274.342	-0.855	0	40	CBAB	
NC(=O)Cn1cc(NC(=O)N2CCSCC2)cn1	65494405	IJPDNKYUFSDTAZ-UHFFFAOYSA-N	269.330	-0.051	0	40	CBAB	
CC(=O)c1cn(C[C@H]2CCCO2)c(=O)n(C)c1=O	89368538	PFGMWJFWARHLJH-SECBINFHSA-N	252.270	-0.071	0	40	CBAB	
C[C@@H]1CCCCN1S(=O)(=O)NC[C@H](O)C(=O)O	90262739	UIIYZNSXCYFKMQ-SFYZADRCSA-N	266.319	-0.859	0	40	CBAB	
CCOc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)ncn1	225532797	HIIPEYNICBTBNJ-QMMMGPOBSA-N	285.325	-0.208	0	40	CBAB	
CC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2CC(=O)N(C)C	257202176	AKTLTJXYAWMVQH-KCQAQPDRSA-N	297.399	-0.232	0	40	CBAB	
CNC(=O)[C@]1(C)CN(C(=O)Cc2cccnc2)CCO1	257293304	QOYJZDWKBPKRPP-AWEZNQCLSA-N	277.324	-0.012	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNCc2cnn(C)c2)[C@@H]1O	643585686	ZIDGDNPDPGFGGR-UTUOFQBUSA-N	255.318	-0.468	0	40	CBAB	
O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1ccccn1	643912634	BWMCIMYLCAKINW-IEBDPFPHSA-N	252.270	-0.820	0	40	CBAB	
CCOc1ccc(N2C(=O)C[C@H](NCC(N)=O)C2=O)cc1	69481	JOIBGWPFGNTBLA-NSHDSACASA-N	291.307	-0.208	0	40	CBAB	
CC(=O)NCC(=O)OCN1C(=O)c2ccccc2C1=O	551118	HJLAJRALGQJFLC-UHFFFAOYSA-N	276.248	-0.081	0	40	CBAB	
NC(=O)Cn1ccn(CCc2ccccc2)c(=O)c1=O	6816470	FXZYNGVNBYTYHQ-UHFFFAOYSA-N	273.292	-0.262	0	40	CBAB	
CCOC(=O)/C=C1/COc2nc(N)[nH]c(=O)c2N1	18038119	HPOVSYUDVFTCPD-HYXAFXHYSA-N	252.230	-0.397	0	40	CBAB	
C[C@@H]1CCCCN1CCNC(=O)CN(C)S(C)(=O)=O	46860627	WLFPCLWPCFWBFY-LLVKDONJSA-N	291.417	-0.132	0	40	CBAB	
O=C1CC[C@H](C(=O)NCCc2nnc3ccccn23)CN1	48142659	UJDQNZJTRBMOMM-JTQLQIEISA-N	287.323	-0.086	0	40	CBAB	
Cc1cnn(CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1	54971198	XUEJKYUXFIBZIY-NSHDSACASA-N	271.342	-0.115	0	40	CBAB	
O=C1C[C@H](C(F)F)S(=O)(=O)C[C@H](C(=O)O)N1	225806530	UEQBGTQHFZHXIY-QWWZWVQMSA-N	257.214	-0.992	0	40	CBAB	
CC(C)N1CCN(C(=O)c2cccnc2N)C[C@H]1C(N)=O	257241747	HZLOUDPWNYIMGU-NSHDSACASA-N	291.355	-0.316	0	40	CBAB	
CNC(=O)[C@H]1CNCCN1C(=O)COc1ccccc1F	257305110	SOMAKCUCQLYBMF-LLVKDONJSA-N	295.314	-0.249	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1ccccn1	257335779	YLVAFBVLFODADS-NSHDSACASA-N	262.313	-0.416	0	40	CBAB	
O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc(F)cc1F	643585219	UJKDVGQFMBBESK-MXWKQRLJSA-N	273.235	-0.185	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)CC2(O)CCOCC2)[C@@H]1O	1615149673	JYZJPJGDSFJESX-UTUOFQBUSA-N	275.345	-0.766	0	40	CBAB	
CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C	1377	AWKLBIOQCIORSB-UHFFFAOYSA-N	279.344	-0.225	0	40	CBAB	biogenic,world
COC1(OC)c2nonc2C(OC)(OC)c2nonc21	291845	NBLOCVKLTRKJOR-UHFFFAOYSA-N	284.228	-0.246	0	40	CBAB	
CCNc1nc(C(=O)O)nc(N2CCOCC2)n1	806663	CVTXDUNENNGTKI-UHFFFAOYSA-N	253.262	-0.162	0	40	CBAB	
COCCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	2107306	GMXUANDJYZKPIU-XHSYRHOGSA-N	267.281	-0.111	0	40	CBAB	
CC(C)NC(=O)NC(=O)CSc1nnnn1C	3513088	JDCDVZULAJGYBV-UHFFFAOYSA-N	258.307	-0.464	0	40	CBAB	
Nn1c(SCC(=O)NCc2ccccc2)nncc1=O	4338163	GAKUROOUQXWWLO-UHFFFAOYSA-N	291.336	-0.239	0	40	CBAB	
Cn1c(CNC(=O)c2ccco2)cc(=O)n(C)c1=O	5489239	LVMHXSVQPLDJCO-UHFFFAOYSA-N	263.253	-0.393	0	40	CBAB	
NS(=O)(=O)c1nnc(NC(=O)c2ccccn2)s1	5605179	VJTIXRDGQSSTRS-UHFFFAOYSA-N	285.310	-0.167	0	40	CBAB	
CC(=O)NC(C)(C)c1cn(-c2nonc2N)nn1	5899972	PVWOJJUJKQJEOD-UHFFFAOYSA-N	251.250	-0.396	0	40	CBAB	
CNc1nc(OCCO)nc(N2CCOCC2)n1	16887179	JYQAYBAASUOWGB-UHFFFAOYSA-N	255.278	-0.879	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)Nc2nncs2)c1=O	30568337	YXHHXELRFFJHCQ-UHFFFAOYSA-N	267.270	-0.963	0	40	CBAB	
CC(=O)N1CCC(NC(=O)CN(C)S(C)(=O)=O)CC1	46319515	XTYAQSQORCCSQD-UHFFFAOYSA-N	291.373	-0.995	0	40	CBAB	
C[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)c1nncn1C	89913939	YOAGJLKNNYHAJW-YUMQZZPRSA-N	287.345	-0.638	0	40	CBAB	
O=C(O)CCC(=O)N1CC[C@@](O)(CN2CCOCC2)C1	257262801	LMZBVMSSAOVNEU-CYBMUJFWSA-N	286.328	-0.853	0	40	CBAB	
COc1ccc(C(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)cc1F	643585125	KMGLPYPAJBCJAH-FOGDFJRCSA-N	285.271	-0.315	0	40	CBAB	
CC[C@H](O)[C@H](O)C1=Nc2c(O)nc(N)nc2NC1	1569989290	CMPCDWSROCCFDS-CAHLUQPWSA-N	253.262	-0.606	0	40	CBAB	
O=C(NCc1ccccn1)C(=O)NC[C@@H]1CCCO1	4797588	GTDQERHDZLGSIW-NSHDSACASA-N	263.297	-0.007	0	40	CBAB	
NC(=O)c1nc(COc2ccccc2C(N)=O)no1	40284233	VQROPZHDODOSRI-UHFFFAOYSA-N	262.225	-0.154	0	40	CBAB	
CS(=O)(=O)NC[C@@H]1CCCCN1S(C)(=O)=O	42114042	INMKSZPHMANTOF-QMMMGPOBSA-N	270.376	-0.650	0	40	CBAB	
NC(=O)CSc1nnc(N2CCOCC2)s1	49048835	GEJBKBRMFUOVEF-UHFFFAOYSA-N	260.344	-0.048	0	40	CBAB	
COCCN(CCOC)Cc1nc2c(cnn2C)c(=O)[nH]1	52799364	PGRWZMPTDKXYBC-UHFFFAOYSA-N	295.343	-0.249	0	40	CBAB	
CCCNC(=O)CN1CCN(C(=O)CCOC)CC1	58405141	SEIFQLWCBWKGNY-UHFFFAOYSA-N	271.361	-0.307	0	40	CBAB	
COCCNC(=O)C(=O)N[C@@H]1C(=O)N(C)c2ccccc21	101449459	FSCXRMLLBYFFFH-NSHDSACASA-N	291.307	-0.417	0	40	CBAB	
CCn1c(N)c(I)c(=O)[nH]c1=O	167731520	XNDQJOWPEYQZRZ-UHFFFAOYSA-N	281.053	-0.257	0	40	CBAB	
COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CN)cc1	252514323	CGGWYKDEXDZBRG-WOPDTQHZSA-N	270.354	-0.138	0	40	CBAB	
CN1C(=O)CO[C@H]2CN(C(=O)c3cscn3)C[C@@H]21	257247405	IYWTUDNZPPIGAZ-IUCAKERBSA-N	267.310	-0.175	0	40	CBAB	
O=C(N[C@@H]1CN(C2CCOCC2)C[C@H]1O)c1cnccn1	257333039	XZVIWNMBYBVVIR-CHWSQXEVSA-N	292.339	-0.570	0	40	CBAB	
CC(=O)NCC(=O)N1CCC[C@H](Oc2ncccn2)C1	575611198	CAIUEINCLOIQCX-NSHDSACASA-N	278.312	-0.018	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNCc2cn(C)cn2)[C@@H]1O	643585454	MEWZYMFIQYYHHN-JLLWLGSASA-N	255.318	-0.468	0	40	CBAB	
CN1C(=O)COC[C@@H]2CCN(C(=O)c3ccon3)C[C@@H]21	2037983626	ARHAQMWHUSRCHX-ONGXEEELSA-N	279.296	-0.006	0	40	CBAB	
Cn1cnc(N2CCO[C@H](C(=O)N3CCCC3)C2)cc1=O	2086856597	CURANRXEVLLSEC-NSHDSACASA-N	292.339	-0.392	0	40	CBAB	
Cc1cc(NC(=O)CSc2nnc(C)c(=O)n2N)no1	2455512	SEOPMUTVAWRONM-UHFFFAOYSA-N	296.312	-0.312	0	40	CBAB	
Oc1nc(O)c(Cc2c(O)nc(O)nc2O)c(O)n1	5380690	IOEOQQMDUYXWIA-UHFFFAOYSA-N	268.185	-0.909	0	40	CBAB	
O=c1[nH]c(=S)[nH]n1C(=S)n1[nH]c(=S)[nH]c1=O	5941387	KPOGFKYTRZKZPY-UHFFFAOYSA-N	276.328	-0.537	0	40	CBAB	
CNC(=O)N(C)C(=O)c1cnc2[nH]c(=O)[nH]c(=O)c2c1	12907625	LUWZUCRZMCENTQ-UHFFFAOYSA-N	277.240	-0.977	0	40	CBAB	
O=C(C[C@H]1NC(=O)NC1=O)NC[C@@H]1Cc2ccccc2O1	42727168	KAZMFCCVXKAMBH-VHSXEESVSA-N	289.291	-0.296	0	40	CBAB	
O=C(CC[C@@H]1NC(=O)NC1=O)NCc1ccccn1	47464691	GKCNWLMRXQXHEX-VIFPVBQESA-N	262.269	-0.314	0	40	CBAB	
Cc1nc(S(=O)(=O)N[C@@H]2CCCNC2)cn1C	50252929	WMLPNLGWRWOCED-SECBINFHSA-N	258.347	-0.241	0	40	CBAB	
CCOC(=O)N1CCN(C(=O)C2CN(C(C)=O)C2)CC1	70840489	PKHKUTGHEWKJGZ-UHFFFAOYSA-N	283.328	-0.235	0	40	CBAB	
O=C1NC[C@@H](C(=O)N(C[C@@H]2CCCO2)C[C@@H]2CCCO2)N1	89598136	JHTHVELLGSKJTH-SRVKXCTJSA-N	297.355	-0.146	0	40	CBAB	
C[C@@H](CNS(=O)(=O)Cc1ccccc1)S(N)(=O)=O	95454479	UPSUGLNREQEIFU-VIFPVBQESA-N	292.382	-0.217	0	40	CBAB	
O=C1N[C@@H]2C(=C[C@@H](O)[C@H](O)[C@@H]2O)c2cc3c(cc21)OCO3	897590	YYDLFVZOIDOGSO-WRSRJMLGSA-N	291.259	-0.993	0	40	CBAB	
CN1C(=N)NC(=O)[C@H]1[C@@]1(O)C(=O)Nc2ccccc21	5659902	OWOKLKNUVCUGKY-QPUJVOFHSA-N	260.253	-0.809	0	40	CBAB	
CCc1nnc(SCC(=O)N2CCN(C)CC2)n1N	28324373	UHKJMAYAKUHUBJ-UHFFFAOYSA-N	284.389	-0.580	0	40	CBAB	
C[C@H](C(=O)N1CCN(c2cnccn2)CC1)n1cncn1	30110723	LOTKZEOLQBNWLJ-LLVKDONJSA-N	287.327	-0.022	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCc1cccnc1	36708407	JXWQREIUUWWYAK-UHFFFAOYSA-N	274.280	-0.374	0	40	CBAB	
COc1ncccc1CNC(=O)[C@H](C)NC(N)=O	44908745	VLARADQJPQMXFB-ZETCQYMHSA-N	252.274	-0.237	0	40	CBAB	
NC(=O)Cn1cc(NC(=O)NC[C@@H]2CCCO2)cn1	47677120	FTOAZUCMLXUDBT-VIFPVBQESA-N	267.289	-0.331	0	40	CBAB	
CCNC(=O)NC(=O)Cn1cc(C(=O)NC)ccc1=O	48989765	YPQKVXNMSQZEHD-UHFFFAOYSA-N	280.284	-0.946	0	40	CBAB	
CN(C)C(=O)[C@@H]1CN(Cc2cnn(C)c2)CCN1C	72367992	QLUSOHUBEYOQIJ-LBPRGKRZSA-N	265.361	-0.376	0	40	CBAB	
CC1(C)[C@H](C(=O)O)[C@H]1C(=O)NCCN1CCOCC1	72406477	RIKKLPDKTQJXPU-UWVGGRQHSA-N	270.329	-0.208	0	40	CBAB	
Cc1nc([C@H]2CCCN2C(=O)CNS(C)(=O)=O)no1	76043879	XPDVXOPOKKXUBP-MRVPVSSYSA-N	288.329	-0.409	0	40	CBAB	
CCS(=O)(=O)NCCn1nc2ccccn2c1=O	97376719	NTVATHPDGOHCBM-UHFFFAOYSA-N	270.314	-0.565	0	40	CBAB	
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C[C@H]1C=NC=N1)C(=O)O	101655982	MILPHAOZYPOIGQ-XKNYDFJKSA-N	268.317	-0.199	0	40	CBAB	
CCOC(=O)N(CC)[C@@H]1CS(=O)(=O)C[C@@H]1O	217367010	LYLFBPKQPXFDAV-SFYZADRCSA-N	251.304	-0.377	0	40	CBAB	
Cc1ccc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)c(O)n1	257320304	VWDXBHVWUUOIND-CYBMUJFWSA-N	279.296	-0.188	0	40	CBAB	
CC(C)C[C@H](NC(=O)[C@@H](C)O)C(=O)O[C@@H](C)C(=O)O	2060999861	GNIAAKBJZHWCRX-VGMNWLOBSA-N	275.301	-0.086	0	40	CBAB	
O=C(NN1C(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C1=O)c1ccncc1	385963	NVCGMWMNCPYAHY-DTIDVZRVSA-N	285.259	-0.335	0	40	CBAB	
CNc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1	901842	DYSDOYRQWBDGQQ-CSMHCCOUSA-N	265.273	-0.491	0	40	CBAB	
CCCCn1c(N)c(NCCOC)c(=O)[nH]c1=O	3222754	UENRHPCCGGDXJW-UHFFFAOYSA-N	256.306	-0.023	0	40	CBAB	
OC[C@@H]1O[C@@H](Oc2ccccc2Cl)[C@@H](O)[C@H](O)[C@@H]1O	4275848	XVRYBMZGZZIPJY-MTVMDMGHSA-N	290.699	-0.481	0	40	CBAB	
NC(=O)[C@@]12C(=O)NC(=O)[C@]1(C(=O)O)[C@@H]2C1CCCCC1	4974551	BDGMUICHVBHGCB-RDZIJCNDSA-N	280.280	-0.604	0	40	CBAB	
CC(C)NC(=O)CN1CCN(S(C)(=O)=O)CC1	35325686	FIHQIRZQBDRLEM-UHFFFAOYSA-N	263.363	-0.912	0	40	CBAB	
CC(C)NC(=O)Cn1nc(N2CCOCC2)ccc1=O	71285641	PDSVNEGHYXRLPJ-UHFFFAOYSA-N	280.328	-0.396	0	40	CBAB	
CN1CCN(CCO)C(=O)C12CCN([C@H]1CCOC1)CC2	96230093	AKTXCBNLKYZYOW-ZDUSSCGKSA-N	297.399	-0.624	0	40	CBAB	
O=C(OC[C@@H]1CO1)[C@H]1C[C@H]2O[C@H]2C[C@H]1C(=O)OC[C@H]1CO1	113845714	ITZGNPZZAICLKA-SQJYRNMJSA-N	298.291	-0.336	0	40	CBAB	
O=C(Cn1cccc1)N1CC(N2C(=O)CNC2=O)C1	244986040	JDAPQODJGAVNEO-UHFFFAOYSA-N	262.269	-0.749	0	40	CBAB	
Cc1cnc([C@H]2CN(S(=O)(=O)N(C)C)CCO2)cn1	257224733	FDBVRCMOQLQYTL-LLVKDONJSA-N	286.357	-0.035	0	40	CBAB	
Cc1cc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)on1	257232975	GNECBOGVMIUXEX-DTWKUNHWSA-N	265.269	-0.287	0	40	CBAB	
CN(C)C[C@]1(O)CCN(C(=O)c2cnn3cccnc23)C1	257311521	UJWWQRMQIGDBOM-CQSZACIVSA-N	289.339	-0.132	0	40	CBAB	
CC(=O)NC[C@]1(O)CCN(C(=O)c2cc(C)on2)C[C@H]1O	257321985	WEEJUINYLSCKAR-DGCLKSJQSA-N	297.311	-0.943	0	40	CBAB	
COCC(=O)N[C@@H]1CN(Cc2csc(C)n2)C[C@H]1O	257325199	WRXSKDYBGQOSMM-GHMZBOCLSA-N	285.369	-0.241	0	40	CBAB	
CN1C[C@]2(COCC1=O)CN(C(=O)CC1CC1)CCO2	2037983948	LPBKTOFZKSAECY-CQSZACIVSA-N	282.340	-0.127	0	40	CBAB	
NC(=O)[C@@H]1C[C@@]2(NC(=O)NC2=O)c2cc(F)ccc2O1	2486	WAAPEIZFCHNLKK-QPUJVOFHSA-N	279.227	-0.503	0	40	CBAB	in-vivo
Cn1c(NC(=O)c2cccnc2)cc(=O)n(C)c1=O	267213	QXMDTUHHZJHQBZ-UHFFFAOYSA-N	260.253	-0.269	0	40	CBAB	
C[C@@H](O)[C@H](NC(=O)Nc1ncnc2[nH]cnc12)C(=O)O	1728070	LRLURXLUACWPAF-UHNVWZDZSA-N	280.244	-0.692	0	40	CBAB	
N[C@@H](CCCC[C@@H](C(=O)O)P(=O)(O)O)C(=O)O	2139781	MBNZSMCURPDTOH-WDSKDSINSA-N	269.190	-0.410	0	40	CBAB	biogenic
C1OC[C@@H]([C@@H]2OCO[C@@H]2[C@@H]2OCO[C@H]2[C@H]2COCO2)O1	5600610	DVCKAQMOLVJADV-LIPDQUKKSA-N	290.268	-0.785	0	40	CBAB	
O=c1[nH]c2cc3c(cc2[nH]c1=O)=N[C@@H]1C=CC=C[C@H]1N=3	5886191	XOQWFTQQNQEZKQ-HTQZYQBOSA-N	266.260	-0.668	0	40	CBAB	
COC[C@@H](C)NC(=O)NC1CCN(S(C)(=O)=O)CC1	65412613	KQSNCGQTHJOAGH-SECBINFHSA-N	293.389	-0.256	0	40	CBAB	
COC(CNC(=O)C1CN(C(=O)c2cnccn2)C1)OC	70841695	SUWFAOSBWBTTNL-UHFFFAOYSA-N	294.311	-0.716	0	40	CBAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)c1cscn1	72361516	FJYXMKJZMZGOPS-SNVBAGLBSA-N	296.352	-0.438	0	40	CBAB	
CN(C)CCNC(=O)[C@@H]1CN(c2ncccn2)CCO1	72379340	QUTZXVVZHDRVOR-NSHDSACASA-N	279.344	-0.640	0	40	CBAB	
C[C@H](Cn1ccnc1)NC(=O)[C@H]1CC(=O)N(C)C1	89904412	VTMJLZCJLCFVGM-ZJUUUORDSA-N	250.302	-0.134	0	40	CBAB	
O=C(CC1(O)CCCCC1)N[C@@H]1COC[C@@H](O)[C@H]1O	585283570	BWPCENDWXGAZCX-FOGDFJRCSA-N	273.329	-0.692	0	40	CBAB	
CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O	1424432	RKDGAONZEPYEBT-UHFFFAOYSA-N	254.267	-0.423	0	40	CBAB	aggregator
CCOC(=O)C1=NN(C(C)=O)[C@@H]2C(=O)N(CC)C(=O)[C@H]12	5341850	DARRYBPJUZOVNI-APPZFPTMSA-N	281.268	-0.859	0	40	CBAB	
COCCNC(=O)CSc1n[nH]c(=O)n1C1CC1	8212908	OXYNPCWJQXVJNN-UHFFFAOYSA-N	272.330	-0.239	0	40	CBAB	
NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O	11239012	HYFYIYUNOOVQFB-UHFFFAOYSA-N	254.267	-0.294	0	40	CBAB	
CCOC(=O)CCNC(=O)NCCN1CCOCC1	13328379	PFMGDOADZTWVME-UHFFFAOYSA-N	273.333	-0.429	0	40	CBAB	
O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nn1cnnc1	13765261	RFVYVVGCUZGSPT-DTORHVGOSA-N	277.284	-0.477	0	40	CBAB	
CCc1cnc2c(c1NCCCO)c(=O)n(C)c(=O)n2C	22767700	ANLAAKXWODACNE-UHFFFAOYSA-N	292.339	-0.011	0	40	CBAB	
C[C@H](CNC(=O)c1ccc[nH]c1=O)N1CCOCC1	29960818	XXPIKEDHNURVKA-SNVBAGLBSA-N	265.313	-0.175	0	40	CBAB	
Cc1cc(CN(C)C(=O)Cn2ccc(=O)n(C)c2=O)no1	31115091	NHLLVICMUWPUSB-UHFFFAOYSA-N	292.295	-0.498	0	40	CBAB	
CC(=O)NCCNS(=O)(=O)N1CCC[C@@H](C)C1	40501550	MQKYSNJPIMORET-SECBINFHSA-N	263.363	-0.311	0	40	CBAB	
CNS(=O)(=O)c1ccc(C(=O)NC[C@H]2CCOC2)o1	41365888	WAFHPKFOOOODET-MRVPVSSYSA-N	288.325	-0.046	0	40	CBAB	
CN1CCC[C@](O)(CN2CCN(S(C)(=O)=O)CC2)C1	46087829	JIEPGVDRLGFEJZ-GFCCVEGCSA-N	291.417	-0.980	0	40	CBAB	
O=C(O)[C@@H]1CCN(C(=O)Cn2nc3ccccn3c2=O)C1	62118570	BZACDDNXIOLWAO-SECBINFHSA-N	290.279	-0.571	0	40	CBAB	
C[C@H]1CN(C(=O)Cn2[nH]c(=O)ccc2=O)[C@@H](C)CO1	69453641	AMDHEUMMTDVUMW-IUCAKERBSA-N	267.285	-0.828	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)[C@H](C)N2CCOCC2)CC1	69901544	OYCWNEZJLROYLH-UONOGXRCSA-N	299.415	-0.378	0	40	CBAB	
Cn1cc(C(=O)N2CCO[C@](C)(C(N)=O)C2)cn1	72355896	MNHPKHVZVFTACU-NSHDSACASA-N	252.274	-0.864	0	40	CBAB	
Cc1nc(CN2CCC[C@H](NS(C)(=O)=O)C2)no1	79965735	AAEQYFSBHQDLOA-VIFPVBQESA-N	274.346	-0.108	0	40	CBAB	
O=C1[C@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(O)cc1)[C@@H](O)[C@@H]3O	105314872	RUZJHGZWQGZKNT-JOLBHGKHSA-N	289.287	-0.131	0	40	CBAB	
CC(C)(O)C(C)(C)OB(O)c1cncc(CO)c1	203953962	JUIAERLRRNSWEP-UHFFFAOYSA-N	253.107	-0.173	0	40	CBAB	
COc1ccc2nnc(CNS(=O)(=O)C3CC3)n2n1	238876994	OHMIHVGKNSBBHP-UHFFFAOYSA-N	283.313	-0.285	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN(Cc2cnc(OC)nc2)C1	257268138	MKKCLUWSWYAGHU-GFCCVEGCSA-N	293.371	-0.405	0	40	CBAB	
O=C1CO[C@@H]2CCN(C(=O)c3ccon3)C[C@@H]2N1	257291419	QGWVEDZJCIAFND-DTWKUNHWSA-N	251.242	-0.596	0	40	CBAB	
CC(=O)N[C@H]1CCN(Cc2nccn2C)CC[C@@H]1O	257295111	QWZVLIHPNWTJCO-RYUDHWBXSA-N	266.345	-0.119	0	40	CBAB	
CC(=O)N1Cc2ccnn2[C@@H](CCNS(C)(=O)=O)C1	585112392	OSFRWJRMYKBELC-NSHDSACASA-N	286.357	-0.274	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)CCCn2cccn2)[C@@H]1O	585285362	BKLCRNNAJNJYOJ-BZPMIXESSA-N	297.355	-0.104	0	40	CBAB	
CN(C)S(=O)(=O)N1C[C@H]2CN(C3CC3)C[C@@H]2C1	585383529	JZKMMAZXWKYNHW-NXEZZACHSA-N	259.375	-0.181	0	40	CBAB	
CC1=C2C=CC(=O)N2[C@@H]2[C@H](N1)C(=O)N(C)C(=O)N2C	1556556	JYQWGYQFZXHJFV-VHSXEESVSA-N	262.269	-0.562	0	40	CBAB	
O=C(O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCO1	21964369	SBNMWDWPNCBSRV-RKDXNWHRSA-N	253.258	-0.299	0	40	CBAB	
CN(C(=O)c1nccnc1N)[C@H]1CCS(=O)(=O)C1	40477680	JXKITCAAYKEFFZ-ZETCQYMHSA-N	270.314	-0.682	0	40	CBAB	
CN(C)S(=O)(=O)NC1CCN(C(=O)C2CC2)CC1	45805780	MHSKMMABMDEACJ-UHFFFAOYSA-N	275.374	-0.217	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1cn(C)nc1C	72350850	UBERQWKRPMULJI-NSHDSACASA-N	279.344	-0.769	0	40	CBAB	
C[C@H](CN1CCN(C)CC1)NC(=O)c1ccnn1C	106815836	MWSQTDICYTXGLE-LLVKDONJSA-N	265.361	-0.214	0	40	CBAB	
CN1CCN(C(=O)CCN2CCCC2)C[C@H](C(N)=O)C1	257287237	PPDBLWWQEWCKMJ-GFCCVEGCSA-N	282.388	-0.652	0	40	CBAB	
CN(C)C(=O)[C@@H]1CN(C(=O)c2ccccn2)CCN1C	257338275	YWSFBMNVHGMTHH-LBPRGKRZSA-N	276.340	-0.074	0	40	CBAB	
O=C1NCCC[C@@H]1N1CCO[C@@H](C(=O)N2CCCCC2)C1	1888882172	QTWHKMZKIMETDQ-QWHCGFSZSA-N	295.383	-0.022	0	40	CBAB	
CC(C)N(CCO)C[C@H](O)Cn1cnc2ncnc(N)c21	1588047	YQMPDLHBRMWBDR-JTQLQIEISA-N	294.359	-0.528	0	40	CBAB	
CCCCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	2664709	FREFWMSIFYESHN-UHFFFAOYSA-N	297.311	-0.418	0	40	CBAB	
COC(=O)c1ccccc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4824064	INRJOAYAOGAYCI-USZNOCQGSA-N	283.280	-0.676	0	40	CBAB	
NC(=O)C[C@@H](NC(=O)Cc1cccc(F)c1)C(=O)O	19406252	JGDJQZPYQSUXIA-SECBINFHSA-N	268.244	-0.187	0	40	CBAB	
C[C@@H](NC(N)=O)C(=O)Nc1ccc(N2CCOCC2)nc1	36667994	JPHQYJNKVMGHGG-SECBINFHSA-N	293.327	-0.087	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)N2CCCC[C@@H]2C(=O)O)c1=O	36974855	LKBRVGFMVXGBDX-SECBINFHSA-N	295.295	-0.987	0	40	CBAB	
C[C@H](CN(C)C(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)O	42699281	VUZQHBRMLBKLLK-RKDXNWHRSA-N	292.357	-0.411	0	40	CBAB	
Cn1nc2c(S(=O)(=O)N3CCOCC3)cccn2c1=O	67246202	PMTKLUKCJFHDBQ-UHFFFAOYSA-N	298.324	-0.946	0	40	CBAB	
C[C@H]1C(=O)NCCN1C(=O)[C@H]1CC12CCNCC2	70256779	AWOXALFGGCRUSR-VHSXEESVSA-N	251.330	-0.277	0	40	CBAB	
Cc1ccc(C(=O)N[C@H]2CCCN(CC(N)=O)C2)c(=O)[nH]1	75125923	GGYBWNNTBXOCAF-JTQLQIEISA-N	292.339	-0.637	0	40	CBAB	
NC(=O)NC(=O)CCNC(=O)Nc1ccncc1	79100455	MQWOURRIWQFKCF-UHFFFAOYSA-N	251.246	-0.212	0	40	CBAB	
CNC(=O)[C@H]1C[C@@H]2CCN(C(=O)N(C)C)C[C@@H]2O1	96043225	SNIXJIKGJAODDJ-AEJSXWLSSA-N	255.318	-0.107	0	40	CBAB	
Cn1c2c(ccc1=O)C[C@@H](NS(C)(=O)=O)CC2	96100430	IGAPJWGQTYACHG-VIFPVBQESA-N	256.327	-0.208	0	40	CBAB	
CNC(=O)C(=O)NC[C@H](O)c1ccc2c(c1)CCN2C	96362824	PHBGYLAZEMRTJW-LBPRGKRZSA-N	277.324	-0.426	0	40	CBAB	
CS(=O)(=O)CCN1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	104155985	NXBQBKINRILDNX-XSPKLOCKSA-N	273.310	-0.807	0	40	CBAB	
COc1ccc(CCNC(=O)C(=O)NCCCO)cc1	170341218	MXOJPRPMCPYUPP-UHFFFAOYSA-N	280.324	-0.148	0	40	CBAB	
CN1CCN(S(=O)(=O)C2CCCC2)C[C@@H](C(N)=O)C1	257214917	CNYVJMWNEQYQLZ-JTQLQIEISA-N	289.401	-0.392	0	40	CBAB	
CN(C)C[C@]1(O)CCN(S(=O)(=O)c2cccnc2)C1	257225170	FFDRNEOBLKHVRW-GFCCVEGCSA-N	285.369	-0.231	0	40	CBAB	
COc1cc(N2CCN([C@H]3COC[C@@H]3O)CC2)ncn1	361336652	RDHAEVAJOPUAFD-QWRGUYRKSA-N	280.328	-0.633	0	40	CBAB	
O=C(c1ccccc1)N1CC[C@@H](O)[C@](O)(CNCCO)C1	585289879	LZBGXRBDAVIMCI-HIFRSBDPSA-N	294.351	-0.794	0	40	CBAB	
CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1C	40482	LOGMAFOQXMWMRI-UHFFFAOYSA-N	251.290	-0.194	0	40	CBAB	
Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1	3830565	PTOAARAWEBMLNO-ZLUOBGJFSA-N	285.691	-0.297	0	40	CBAB	
OC[C@@H]1O[C@@H](n2ccc3cncnc32)[C@H](O)[C@@H]1O	4963965	AAVNIPCGOZFQJG-YSSBGUOXSA-N	251.242	-0.957	0	40	CBAB	
COCCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@H]3C1=O	5958119	GMXUANDJYZKPIU-WJZNIJOASA-N	267.281	-0.111	0	40	CBAB	
COC(=O)C1=C(c2ccc(Cl)cc2)[C@H](O)NC(NN)=N1	6379155	DEXQDWRREHEBJG-JTQLQIEISA-N	296.714	-0.035	0	40	CBAB	
O=C(Cn1cnnn1)Nc1nnc(-c2ccco2)o1	6940114	POHRXRMPNAZXNA-UHFFFAOYSA-N	261.201	-0.045	0	40	CBAB	
CC(=O)c1sc2c(c1C)c(=O)n(C)c(=O)n2CC(N)=O	9134093	DCDQADTZLUASTJ-UHFFFAOYSA-N	295.320	-0.242	0	40	CBAB	
C[C@@H]1CCCCN1S(=O)(=O)NCC(=O)N(C)C	27956452	XHSREPCQTGFSNP-SECBINFHSA-N	263.363	-0.217	0	40	CBAB	
Cc1cccc(C(=O)N2CCN(S(N)(=O)=O)CC2)c1	40378880	PXLFIPZYSXZASY-UHFFFAOYSA-N	283.353	-0.044	0	40	CBAB	
CC(C)CN1CCO[C@@H](CNS(C)(=O)=O)C1	40463115	RMYMOUQROKCRKZ-JTQLQIEISA-N	250.364	-0.108	0	40	CBAB	
CCN1C[C@H](C(=O)NCCn2ccnc2)CC1=O	46150207	XGEVOWUZBHFRCT-SNVBAGLBSA-N	250.302	-0.132	0	40	CBAB	
C[C@@H](C(=O)N(C)Cc1cnn(C)c1)S(C)(=O)=O	47867544	ZSHMIEYTXRMKPQ-QMMMGPOBSA-N	259.331	-0.188	0	40	CBAB	
COC[C@@H](C)NC(=O)[C@H]1CCCN1S(C)(=O)=O	65412865	SLIQOEXWWZFMKA-RKDXNWHRSA-N	264.347	-0.439	0	40	CBAB	
O=C(N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1)C1CC1	69442920	GODDFXRPHNELPC-GHMZBOCLSA-N	272.370	-0.226	0	40	CBAB	
Cc1cnn([C@H](C)[C@H](C)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	72269856	MEBZJTYKMKGYEC-QCNOEVLYSA-N	287.385	-0.111	0	40	CBAB	
O=C(O)c1ccccc1NC(=O)[C@H](O)[C@@H](O)C(=O)O	96190263	TYELUDMJYAAOQO-HTQZYQBOSA-N	269.209	-0.870	0	40	CBAB	
CCN1CCN(C)C2(CCN(S(C)(=O)=O)CC2)C1=O	96230038	QYZNXOKQNXJECV-UHFFFAOYSA-N	289.401	-0.426	0	40	CBAB	
Cc1nnc(CN2CCC[C@@H](NS(C)(=O)=O)C2)n1C	123355486	FJECWNJEQBJKJI-SNVBAGLBSA-N	287.389	-0.363	0	40	CBAB	
CN(C)c1nccnc1[C@H]1CN(S(C)(=O)=O)CCO1	257291636	QHXWJBBGWJNOAC-SECBINFHSA-N	286.357	-0.125	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CN(Cc2cscn2)C[C@H]1O	257294282	QTKDPGMQOBEYPA-RKDXNWHRSA-N	277.371	-0.763	0	40	CBAB	
CS(=O)(=O)c1nnnn1-c1ccc2c(c1)OCO2	217197	BPZJPNNURHGQEA-UHFFFAOYSA-N	268.254	-0.206	0	40	CBAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(N)=O)cc1	5493925	DLTGOWZIMMJUQO-GXSJLCMTSA-N	284.337	-0.396	0	40	CBAB	
NC(=S)NNC1=NC(=O)[C@H](Cc2ccccc2)C(=O)N1	6344325	DQFXQDHLNJCQEI-UHFFFAOYSA-N	291.336	-0.805	0	40	CBAB	
Cn1c(=O)c2nc(NCc3cccnc3)nnc2n(C)c1=O	6659379	UKFPGVBLRTTZMC-UHFFFAOYSA-N	299.294	-0.571	0	40	CBAB	
O=C(O)c1cccc(C(=O)N2CCS(=O)(=O)CC2)n1	36163357	FEALAHKKLPRQDT-UHFFFAOYSA-N	284.293	-0.350	0	40	CBAB	in-vitro
CC(=O)N1CCN(c2ncnc3c2NC(=O)CN3)CC1	41121392	FLUCZVIAFGKZOL-UHFFFAOYSA-N	276.300	-0.491	0	40	CBAB	
CN1C[C@@H](C(=O)NCCCn2cncn2)CC1=O	41863189	SCRCMFRCMQFILC-VIFPVBQESA-N	251.290	-0.737	0	40	CBAB	
CC(C)(O)CN1CCN(C(=O)CCCn2cncn2)CC1	69876363	JFWYMMNZRYJLOZ-UHFFFAOYSA-N	295.387	-0.027	0	40	CBAB	
CCOC(CNC(=O)C1CN(C(C)=O)C1)OCC	70808773	QQUARTGXBTYDMN-UHFFFAOYSA-N	258.318	-0.020	0	40	CBAB	
CNC(=O)C1(C(=O)N2CCC[C@H](n3cncn3)C2)CC1	72268089	XJOSKMWHELJANT-JTQLQIEISA-N	277.328	-0.032	0	40	CBAB	
O=C1NC[C@H](C(=O)NCc2ccc(-n3cncn3)cc2)N1	89787767	OTGDMUFKKXRJSG-LLVKDONJSA-N	286.295	-0.435	0	40	CBAB	
CN(Cc1cc(=O)n(C)c(=O)n1C)CC(C)(C)CN	93874160	WVDMJOXTFPDYPI-UHFFFAOYSA-N	268.361	-0.499	0	40	CBAB	
Cn1ccnc1CN1CCC2(CC1)CNC(=O)CO2	96201323	IJUDDORXHRSHDC-UHFFFAOYSA-N	264.329	-0.099	0	40	CBAB	
O=C(NCCN1CCOCC1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	223043466	IEMXWVSGLVQIFE-ZDEQEGDKSA-N	294.351	-0.042	0	40	CBAB	
CCc1cc(C(=O)N2CCN(C)C[C@H](C(=O)NC)C2)no1	257219029	DFINXKZVYXGYFP-JTQLQIEISA-N	294.355	-0.013	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@H](Oc2ncc(F)cn2)C1	390827883	LOPAKYMDRGLDCR-JTQLQIEISA-N	282.275	-0.269	0	40	CBAB	
CC(C)n1c(NCCCO)nc2c1c(=O)[nH]c(=O)n2C	3983852	OKFPCMFPWARDLH-UHFFFAOYSA-N	281.316	-0.202	0	40	CBAB	biogenic
C[C@@H](O)CN[C@H](CC(=O)Nc1cccnc1)C(=O)O	5258858	SCDOHQSACGPAKR-PSASIEDQSA-N	267.285	-0.166	0	40	CBAB	
NC(=O)NC(=O)CSc1nnc(C2CC2)n1N	6185553	ZIYPRZYRCGEDKR-UHFFFAOYSA-N	256.291	-0.844	0	40	CBAB	
COc1ccc(NC(=O)C(=O)NCCO)c(OC)c1	9914830	XZGVYNCOTCGALN-UHFFFAOYSA-N	268.269	-0.249	0	40	CBAB	
NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1	19853094	APDWBMMVYCNLEG-UHFFFAOYSA-N	279.281	-0.062	0	40	CBAB	
C[C@H](Cc1ccco1)NC(=O)Cn1ccc(=O)n(C)c1=O	31142263	SFZMFMJIDOVRJF-SNVBAGLBSA-N	291.307	-0.113	0	40	CBAB	
C1CN=C(NC[C@H]([C@@H]2CCOC2)N2CCOCC2)NC1	58393005	TXDJLBZOOKHFEN-CHWSQXEVSA-N	282.388	-0.337	0	40	CBAB	
CC(C)(C)OC(=O)N1CCN(S(N)(=O)=O)CC1	82730704	ITCNSJCDIXSYGU-UHFFFAOYSA-N	265.335	-0.257	0	40	CBAB	
COc1ncnc2c1CCN(S(C)(=O)=O)CC2	96255588	FYGKLSCKFBMYAH-UHFFFAOYSA-N	257.315	-0.155	0	40	CBAB	
COC(=O)C1=C[C@H](O)[C@H](O)[C@H](O[C@H](C)C(=O)O)C1	96295901	QEIITRXHOIHGMT-JYFAAPFMSA-N	260.242	-0.930	0	40	CBAB	biogenic,in-vitro
C[C@@]1(C(=O)NC2CC2)CN(S(C)(=O)=O)CCO1	205686554	BQBDFGHOWLYIGB-JTQLQIEISA-N	262.331	-0.685	0	40	CBAB	
Cc1ccnn1CCC(=O)N1CCN(C)C[C@H](C(N)=O)C1	257285403	PGYGLMPGNFWTCU-LBPRGKRZSA-N	293.371	-0.543	0	40	CBAB	
Cc1noc(C)c1CC(=O)N1C[C@@H]2NC(=O)CO[C@H]2C1	257316187	VENHTNCWXDLZLQ-QWRGUYRKSA-N	279.296	-0.440	0	40	CBAB	
CC(C)[C@H](NC(=O)[C@H](C)O)C(=O)O[C@@H](C)C(=O)O	725391432	HDMLGQVLENLBGV-FXQIFTODSA-N	261.274	-0.476	0	40	CBAB	
COCC(=O)NCC1(OC)CCN(S(C)(=O)=O)CC1	1889179537	MLFAJHYJKONDDT-UHFFFAOYSA-N	294.373	-0.810	0	40	CBAB	
CCOC(=O)CCc1c(C)n(C)c(=O)n(C)c1=O	3844374	VYNDNBKJIFLFJD-UHFFFAOYSA-N	254.286	-0.112	0	40	CBAB	
CC(C)N(CCO)C[C@@H](O)Cn1cnc2c(N)ncnc21	5498916	GWHMMEXQNSJLJS-SNVBAGLBSA-N	294.359	-0.528	0	40	CBAB	
C[C@H]1CC(=O)N=C(SCC(=O)NCCCO)N1	6199789	MRSCGYBBVHDHDO-ZETCQYMHSA-N	259.331	-0.517	0	40	CBAB	
CN(C)C(=S)SCC(=O)N[C@H](CO)C(=O)O	6371891	DOXNLHMCQSVAPI-RXMQYKEDSA-N	266.344	-0.872	0	40	CBAB	
Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@H](O)[C@H]1O	31793749	OMKHWTRUYNAGFG-MIMYLULJSA-N	262.269	-0.791	0	40	CBAB	
Cn1cnc2c1c(=O)n(CCCCC(=O)O)c(=O)n2C	33903114	JDMFPLGXRUJOTC-UHFFFAOYSA-N	280.284	-0.311	0	40	CBAB	in-vitro
C[C@H](C(=O)NC[C@H]1CCS(=O)(=O)C1)n1cccn1	45075773	HFHMHLWMAYPGRN-NXEZZACHSA-N	271.342	-0.005	0	40	CBAB	
COC[C@@H](C)N(C)C(=O)Cn1ccc(=O)n(C)c1=O	65458444	QRFMYVBONBUUIA-SECBINFHSA-N	269.301	-0.960	0	40	CBAB	
O=C(N[C@@H]1CCc2nccn2C1)[C@H]1COCCO1	65463208	HNWKPEJHBOMEBY-NXEZZACHSA-N	251.286	-0.271	0	40	CBAB	
COCCS(=O)(=O)N(C)CC(=O)Nc1cc(C)on1	72230461	PTMUZCFRADDMKP-UHFFFAOYSA-N	291.329	-0.170	0	40	CBAB	
O=C(CNCCn1cccn1)N[C@H]1CCCCNC1=O	72267783	MEIAPJFWGFXPQM-NSHDSACASA-N	279.344	-0.742	0	40	CBAB	
O=C(NCCN1C(=O)CNC1=O)Nc1ccncc1	75138268	JRQCYMJLYQAADW-UHFFFAOYSA-N	263.257	-0.245	0	40	CBAB	
CN1C(=O)CO[C@@H]2CN(C(=O)c3ccno3)C[C@H]21	96246263	JROQMNYHCQMCDQ-VXNVDRBHSA-N	251.242	-0.644	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)C(=O)O	218136155	QWWXCTCAUTVMRV-UMNHJUIQSA-N	299.304	-0.292	0	40	CBAB	
CC(=O)NCC(=O)N1CCC[C@@H](Oc2cnccn2)C1	225473188	TTYNQTAJUYSAOE-LLVKDONJSA-N	278.312	-0.018	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN1S(=O)(=O)c1ccccc1	257258072	KSIBWCNQHXFAEY-GFCCVEGCSA-N	297.380	-0.263	0	40	CBAB	
O=C(O)[C@H](O)[C@@](O)(Cc1ccc(O)cc1)C(=O)O	3197533	TUODPMGCCJSJRH-KWQFWETISA-N	256.210	-0.804	0	40	CBAB	endogenous,in-man
C[C@H](O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	5106452	LLURZZQATGMQGS-RVIMLGCMSA-N	298.291	-0.344	0	40	CBAB	
COC(=O)C[C@H]1C(=O)NCCN1Cc1nc(C2CC2)no1	29428332	XKUTXBBTAKKMCX-VIFPVBQESA-N	294.311	-0.190	0	40	CBAB	
C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)O	40544277	PJIPZRMUKZHCDJ-VIFPVBQESA-N	279.300	-0.219	0	40	CBAB	
CC(=O)N1CCN(C(=O)[C@@H](C)n2cncn2)CC1	45158911	STNXKRLNPPFOIV-SECBINFHSA-N	251.290	-0.470	0	40	CBAB	
Cc1ccc(CNC(=O)CC[C@@H]2NC(=O)NC2=O)cn1	49201356	NBXULRIIVSLFCZ-JTQLQIEISA-N	276.296	-0.006	0	40	CBAB	
Cc1nnc(SCC(=O)N2CCN(C)CC2)[nH]1	60512661	AGJHQGIVKXKOPB-UHFFFAOYSA-N	255.347	-0.021	0	40	CBAB	
CN1CCN2CCN(C(=O)c3ccc(N)nc3)C[C@@H]2C1=O	65385453	PMSZZRFFSVLXFC-LLVKDONJSA-N	289.339	-0.738	0	40	CBAB	
CSC[C@@](C)(O)CNC(=O)C(=O)NCC(F)(F)F	75157350	NVOOJTVOAJIDOT-QMMMGPOBSA-N	288.291	-0.105	0	40	CBAB	
CN1CCC[C@H](CNC(=O)[C@@H]2COCCN2C)C1	95456878	PQEDLNHYZRORTI-NEPJUHHUSA-N	255.362	-0.225	0	40	CBAB	
O=C1c2ccccc2C(=O)N1CCc1n[nH]c(=O)[nH]1	95532194	NITKYZMYSVISIA-UHFFFAOYSA-N	258.237	-0.063	0	40	CBAB	
CC(=O)O[C@@H]1O[C@H](CO)[C@H](OC(C)=O)[C@H]1OC(C)=O	95949857	BGAWRLZKVIFLKK-LMLFDSFASA-N	276.241	-0.870	0	40	CBAB	
COC[C@](C)(O)CNS(=O)(=O)c1c(C)nn(C)c1C	96025915	MRMOCZFPFWHFFI-LLVKDONJSA-N	291.373	-0.287	0	40	CBAB	
COCC(=O)N1Cc2nnn(C)c2[C@@H](COC)C1	96060642	AWVNTGWIOVNSGQ-MRVPVSSYSA-N	254.290	-0.466	0	40	CBAB	
CNC(=O)[C@H]1CN(Cc2c[nH]cn2)CCN(C(C)=O)C1	257208908	BOAMYCFEZQBUKV-NSHDSACASA-N	279.344	-0.564	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CN(CCC(F)(F)F)C[C@H]1O	257311233	UIOJPBIDNAMREM-RNFRBKRXSA-N	276.280	-0.467	0	40	CBAB	
O=S(=O)(c1cccc(S(=O)(=O)N2CC2)c1)N1CC1	1687868	BLWIYKNWGISLSV-UHFFFAOYSA-N	288.350	-0.305	0	40	CBAB	
Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC(=O)O)ccc21	4504440	OKCVAYLTHWKOKJ-UHFFFAOYSA-N	299.308	-0.760	0	40	CBAB	
CN(CCCNC(=O)[C@H]1CCCO1)S(C)(=O)=O	40089397	DNBTUYNWYWCZNO-SECBINFHSA-N	264.347	-0.437	0	40	CBAB	
CN(CCO)CCOC(=O)N[C@@]1(C)CCS(=O)(=O)C1	40168405	GNXXANDFRKTHNA-NSHDSACASA-N	294.373	-0.786	0	40	CBAB	
CC1(C)NC(=O)N(CC(=O)N2CCCNCC2)C1=O	42354819	HGRQNUUJLYVKIC-UHFFFAOYSA-N	268.317	-0.861	0	40	CBAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2cnn[nH]2)cc1	48889114	OAMZLGLWWBSCRX-UHFFFAOYSA-N	295.324	-0.575	0	40	CBAB	
C[C@@H]1C[C@H](N2CCC[C@H](NS(C)(=O)=O)C2)C(=O)O1	52671568	LGHUOVZYSIKLPC-UTLUCORTSA-N	276.358	-0.296	0	40	CBAB	
COCC[C@@H](NC(=O)[C@@H]1CC(=O)N(C(C)C)C1)C(=O)O	52785008	QGGUJNPPVJNDAE-NXEZZACHSA-N	286.328	-0.151	0	40	CBAB	
C[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CC12CCNCC2	70256773	AWOXALFGGCRUSR-ZJUUUORDSA-N	251.330	-0.277	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO	218135409	FWHPYDQFHGEZJF-WOPDTQHZSA-N	285.321	-0.385	0	40	CBAB	
CNCC(=O)N1CCC[C@]1(C(=O)NC)c1cnccn1	257304782	SNCVTUBXUYYWLH-CYBMUJFWSA-N	277.328	-0.740	0	40	CBAB	
CCn1nc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)cc1C	257341640	ZLGNVABMJCQRDC-CYBMUJFWSA-N	280.328	-0.072	0	40	CBAB	
COC(=O)[C@H](C)N(C#N)c1nc(OC)nc(N(C)C)n1	494091	UWJFZRKZQJZNMC-ZETCQYMHSA-N	280.288	-0.205	0	40	CBAB	
CSc1nc(N)c2nc(C(N)=O)c(N)nc2n1	1736614	DCMJUURSFPHTKO-UHFFFAOYSA-N	251.275	-0.595	0	40	CBAB	
CNC(=O)NC(=O)CN1CCN(C(=O)C2CCCC2)CC1	23057573	UINSTKIPNWIRFI-UHFFFAOYSA-N	296.371	-0.224	0	40	CBAB	
CNC(=O)NC(=O)CN1CCC(NC(=O)C2CC2)CC1	30279147	IHQDHGOFWFLYNJ-UHFFFAOYSA-N	282.344	-0.567	0	40	CBAB	
CN1CCO[C@H](CNCCCS(=O)(=O)N(C)C)C1	69601268	SPYKKYBLAIALPJ-LLVKDONJSA-N	279.406	-0.812	0	40	CBAB	
Cn1nc(N)c(I)c1C(N)=O	72339457	LYZYWKCEKCGVFS-UHFFFAOYSA-N	266.042	-0.294	0	40	CBAB	
CC(C)OCCS(=O)(=O)NC[C@](C)(O)CN(C)C	89887879	JJUJZRSZUMFKFP-NSHDSACASA-N	282.406	-0.357	0	40	CBAB	
O=C(COCc1nnn2c1CNCCC2)N1CCCC1	96084401	OZFPVFKEYSXPKM-UHFFFAOYSA-N	279.344	-0.090	0	40	CBAB	
CN1CCO[C@H]2CCN(C(=O)[C@H]3CCOC3)C[C@@H]21	108525510	LLJQDUITQPOKLM-SRVKXCTJSA-N	254.330	-0.046	0	40	CBAB	
CCS(=O)(=O)N1Cc2ccnn2[C@H](CC(=O)NC)C1	585095350	PSAYXDRMKBZVCA-SNVBAGLBSA-N	286.357	-0.274	0	40	CBAB	
COC(=O)C1=C[C@H](O[C@H](C)C(=O)O)[C@H](O)[C@@H](O)C1	2332243415	TVSOEUIAWZLPDM-RSWFSCQZSA-N	260.242	-0.930	0	40	CBAB	
OCCN(CCO)c1nc(Cl)nc(Cl)n1	3163607	GAVNYHWVCOTMTQ-UHFFFAOYSA-N	253.089	-0.031	0	40	CBAB	
CN(C)c1nc(N)nc(Oc2ccc(=O)n(C)n2)n1	5051239	FYMJAMUSLIEEAA-UHFFFAOYSA-N	263.261	-0.594	0	40	CBAB	
CCCCN1C(=O)C(=O)N(CC(=O)N2CCNC2=O)C1=O	9483842	RYKIQHBTNMYVNR-UHFFFAOYSA-N	296.283	-0.871	0	40	CBAB	
CCOc1ccnc2c1c(=O)n(CC(=O)OC)c(=O)n2C	9571926	TWBVBTKKNIYUMM-UHFFFAOYSA-N	293.279	-0.333	0	40	CBAB	
CCc1nnc(NC(=O)[C@@H]2CCS(=O)(=O)C2)[nH]1	19520892	PMDOAWCAQNMOAA-ZCFIWIBFSA-N	258.303	-0.260	0	40	CBAB	
CNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cn[nH]c1	37840328	YUCRNAFGXPODNL-VIFPVBQESA-N	272.330	-0.301	0	40	CBAB	
C[C@H]1COCCN1C(=O)CN(C)S(C)(=O)=O	44912184	VIWXKGXRUGKMFQ-QMMMGPOBSA-N	250.320	-0.875	0	40	CBAB	
O=S(=O)(N[C@H]1CCN2CCCC[C@@H]12)N1CCOCC1	46036580	ZDRWTOJRZSWFHH-RYUDHWBXSA-N	289.401	-0.220	0	40	CBAB	
NS(=O)(=O)N1CCN(C(=O)OCC(F)(F)F)CC1	48954701	IXFDEBKRCVZHPM-UHFFFAOYSA-N	291.251	-0.494	0	40	CBAB	
COCCN1C(=O)CO[C@H]2CN(C(=O)c3ccno3)C[C@H]21	67897618	LTWJZCRFIORHBM-KOLCDFICSA-N	295.295	-0.627	0	40	CBAB	biogenic,in-vitro
C[C@H](NC[C@@H]1CN(C)CCO1)C(=O)N1CCCC1	69493323	HCLPSIAEWGVHEN-NWDGAFQWSA-N	255.362	-0.083	0	40	CBAB	
Cn1cccc1[C@H](O)CNC(=O)CN1C(=O)CCC1=O	77101568	VYDWTWUKGACSFG-SNVBAGLBSA-N	279.296	-0.676	0	40	CBAB	
Cn1ccnc1C(=O)N[C@H]1CN[C@@H]2CCCO[C@H]12	96057161	JZLFBXNWMQTWQU-UTLUCORTSA-N	250.302	-0.331	0	40	CBAB	
O=C(CN1CCn2ccnc2C1)N[C@@H]1CCCCNC1=O	97201069	FTJMGUOXLYPJIY-LLVKDONJSA-N	291.355	-0.516	0	40	CBAB	
CN1C(=O)CO[C@H]2CN(CC3(O)CCOCC3)C[C@@H]21	585262992	SSBLZHIHQAGDSO-QWRGUYRKSA-N	270.329	-0.931	0	40	CBAB	
NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	2559489	AAERTEZFXPAESI-JTQLQIEISA-N	260.297	-0.361	0	40	CBAB	
O=C1CC([C@@H]2OCO[C@@H]3COCO[C@H]23)CC(=O)N1	5566565	RZFOMGLIYPINLU-GGVZMXCHSA-N	257.242	-0.846	0	40	CBAB	
NC(=O)C1CCN(C(=O)C(=O)N2CCCC2)CC1	6303678	ZXKGSQHMCXOOET-UHFFFAOYSA-N	253.302	-0.667	0	40	CBAB	
Cn1c(=O)c2[nH]c([C@H]3COCCO3)nc2n(C)c1=O	13216869	GFJDYLNCEORVRR-ZCFIWIBFSA-N	266.257	-0.952	0	40	CBAB	
O=C(CN1CCOCC1)NC(=O)NCc1ccco1	21822475	YPUZWIKALLSWLD-UHFFFAOYSA-N	267.285	-0.062	0	40	CBAB	
CCNC(=O)CN1C(=O)N[C@H](CCSC)C1=O	40456748	KOCBCFWWVOUSDA-SSDOTTSWSA-N	259.331	-0.204	0	40	CBAB	
O=C(NCc1ccc2c(c1)OCCO2)[C@@H]1C[C@@H](O)CN1	40805474	HQEYAMQZEMVPIW-MNOVXSKESA-N	278.308	-0.203	0	40	CBAB	
O=C(Cn1ccccc1=O)N[C@H]1CCCCNC1=O	42480248	KOAHSKQKVPSBNI-JTQLQIEISA-N	263.297	-0.367	0	40	CBAB	
C#CCNC(=O)CNC(=O)c1cnn2c(C)cc(C)nc12	50669406	HNUVMFAITLZTKP-UHFFFAOYSA-N	285.307	-0.175	0	40	CBAB	
NS(=O)(=O)NCc1cccnc1N1CCOCC1	89773294	YTULUQVSZOEVAO-UHFFFAOYSA-N	272.330	-0.789	0	40	CBAB	
CC[C@H](N[C@@H]1CCN(S(C)(=O)=O)C[C@@H]1CC)C(N)=O	107504945	IXZBDOOMIOTWFG-GARJFASQSA-N	291.417	-0.100	0	40	CBAB	
CCc1cc(C(=O)N2CCN(C)C[C@@H](C(=O)NC)C2)no1	257219030	DFINXKZVYXGYFP-SNVBAGLBSA-N	294.355	-0.013	0	40	CBAB	
CN1C(=O)CO[C@@H]2CCN(Cc3cncn3C)C[C@@H]21	643914593	RNQHWPNIUINEGX-NWDGAFQWSA-N	264.329	-0.148	0	40	CBAB	
CC(C)[C@@H](NC(=O)[C@H](C)O)C(=O)O[C@H](C)C(=O)O	725391435	HDMLGQVLENLBGV-XLPZGREQSA-N	261.274	-0.476	0	40	CBAB	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(O)cc1)[C@H]1C[C@H]2[C@H](O)[C@H]1O	1547139911	RUZJHGZWQGZKNT-NLMKBYRWSA-N	289.287	-0.131	0	40	CBAB	
CS(=O)(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O	1732110	NXBQBKINRILDNX-SPJNRGJMSA-N	273.310	-0.807	0	40	CBAB	
COC(=O)c1ccccc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4824062	INRJOAYAOGAYCI-IRCOFANPSA-N	283.280	-0.676	0	40	CBAB	
CSc1nc(N)nc2c1ncn2[C@@H]1O[C@@H](CO)C[C@@H]1O	4946585	NRLCYKCBFVOHPH-GOZTUDAPSA-N	297.340	-0.229	0	40	CBAB	
CCN(CCO)C[C@@H](O)Cn1cnc2ncnc(N)c21	5499506	UYWLTMGPJJSCLX-SECBINFHSA-N	280.332	-0.916	0	40	CBAB	
C[C@@H](Sc1nc2c(=O)n(C)c(=O)n(C)c2n1C)C(=O)O	8716902	VSIDCPHTQCMSRV-RXMQYKEDSA-N	298.324	-0.464	0	40	CBAB	
C[C@H](CN1CCOCC1)NC(=O)c1c(C(=O)O)cnn1C	12357952	XLJFBEZNOGFWFO-SECBINFHSA-N	296.327	-0.431	0	40	CBAB	
Cn1cc(S(=O)(=O)n2ccc(C(=O)O)n2)cn1	12397865	WHJKBJNKJYZUCL-UHFFFAOYSA-N	256.243	-0.448	0	40	CBAB	
COC(=O)[C@@H]1[C@@H]2CS(=O)(=O)C[C@@H]2[C@@H]1C(=O)OC	17139953	ZETDYEHBMHFWAY-KVFPUHGPSA-N	262.283	-0.761	0	40	CBAB	
CCONC(=O)Cn1c(=O)[nH]c(=O)c2ccccc21	22875299	ARJJTTOHLJWMEQ-UHFFFAOYSA-N	263.253	-0.243	0	40	CBAB	
CCOC(=O)[C@H]1CCCN(CC(=O)N2CCNC2=O)C1	32799892	RVTBJTRFMNGHIP-JTQLQIEISA-N	283.328	-0.187	0	40	CBAB	
C[C@@H](NS(=O)(=O)Cc1ccc(CN)cc1)C(N)=O	35795057	ZHYNINLADZDCFC-MRVPVSSYSA-N	271.342	-0.562	0	40	CBAB	in-vitro
CC(C)CN1CCO[C@H](CNC(=O)[C@@H]2CC(=O)N(C)C2)C1	46165415	RVOKCKBSZKTEPD-CHWSQXEVSA-N	297.399	-0.062	0	40	CBAB	
COC[C@@](C)(O)CNC(=O)C(=O)Nc1cccnc1	70643954	SCYDKBLZCVSJOZ-LBPRGKRZSA-N	267.285	-0.466	0	40	CBAB	
COCC(=O)NCCn1nnn(-c2cccs2)c1=O	72341016	HDWPBQXCMFQZKF-UHFFFAOYSA-N	283.313	-0.747	0	40	CBAB	
Cn1nc2c(cc1=O)CN(C[C@H](O)Cn1cccn1)CC2	76064587	UKEFHZCICPALTG-LBPRGKRZSA-N	289.339	-0.604	0	40	CBAB	
Cc1cc(=O)n2nc(N3CC[C@@H](C(=O)O)C3)nc2[nH]1	96516065	RXDMPFWYAHLNLG-SSDOTTSWSA-N	263.257	-0.363	0	40	CBAB	
COC(=O)[C@H]1CN(C(=O)C(C)(C)S(C)(=O)=O)CCO1	96516781	MVADIJGJPIGAKN-MRVPVSSYSA-N	293.341	-0.790	0	40	CBAB	
CCOC(=O)N(CCOCCO)[C@H]1CCS(=O)(=O)C1	217355555	QOXWGGURXQKZPU-JTQLQIEISA-N	295.357	-0.359	0	40	CBAB	
CCOC(=O)N(CC)[C@@H]1CS(=O)(=O)C[C@H]1O	217367174	LYLFBPKQPXFDAV-HTQZYQBOSA-N	251.304	-0.377	0	40	CBAB	
O=S1(=O)C[C@H]2NC(=S)N(c3ccccn3)[C@@H]2C1	217411745	JMSOUTNKVHKYSF-HTQZYQBOSA-N	269.351	-0.058	0	40	CBAB	
C[C@@]1(C(N)=O)CN(CC2(O)CCOCC2)CCO1	585263149	OSVWLTNDZKREAR-NSHDSACASA-N	258.318	-0.896	0	40	CBAB	
Cn1ncnc1CN1CCC[C@H](NS(=O)(=O)C2CC2)C1	1889114130	BQCUFNFPMXOPIN-JTQLQIEISA-N	299.400	-0.139	0	40	CBAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(N)=O)cc1OC	8238682	ADSKDXGULBOUQT-ZETCQYMHSA-N	288.325	-0.144	0	40	CBAB	
Nc1cc(=O)n2c(n1)S[C@H]1CS(=O)(=O)C[C@H]12	10494741	CMSONWYAMIDAEI-UHNVWZDZSA-N	259.312	-0.731	0	40	CBAB	
c1cc2nnnn2nc1NCc1nnc2n1CCC2	13016500	CNDUCVNBYFDWLC-UHFFFAOYSA-N	257.261	-0.331	0	40	CBAB	
COC(=O)C1=C[C@H](OC(C)=O)[C@H](OC(C)=O)CO1	16321758	AZPCQCGSTCRTAV-WCBMZHEXSA-N	258.226	-0.063	0	40	CBAB	
Cc1cc(NC(=O)CCN2CCNC(=O)C2)no1	28637340	UWYKQTASYKJBGX-UHFFFAOYSA-N	252.274	-0.257	0	40	CBAB	
NS(=O)(=O)N1CCN(c2cnc3ccccc3n2)CC1	42633750	JYUPFTFCATUROI-UHFFFAOYSA-N	293.352	-0.045	0	40	CBAB	
CN1CC[C@H](C(=O)NCCc2cnn(C)c2)CC1=O	48607307	MWDBBXZXFGXQCJ-NSHDSACASA-N	264.329	-0.053	0	40	CBAB	
C[C@@H](O)CN1CCC(CN(C)CCC(N)=O)CC1	69663525	VTRMYVIGHMSHLA-LLVKDONJSA-N	257.378	-0.114	0	40	CBAB	
CN(CCO)C(=O)c1cccc(-c2nnnn2C)c1	72239325	CVEIWSDNJJGCHH-UHFFFAOYSA-N	261.285	-0.059	0	40	CBAB	
O=C(Cn1cccn1)N1C[C@@H](O)[C@H](N2CCCC2)C1	257329210	XIYWSRLXQVPOFG-VXGBXAGGSA-N	264.329	-0.449	0	40	CBAB	
CN(C)[C@@H]1CN(C(=O)c2cnn3cccnc23)C[C@H]1O	257341133	ZIYBTOMUROFEPC-GHMZBOCLSA-N	275.312	-0.524	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@@H](Oc2ncc(F)cn2)C1	390827884	LOPAKYMDRGLDCR-SNVBAGLBSA-N	282.275	-0.269	0	40	CBAB	
COc1nc(CNC(=O)C2CCOCC2)nc(N(C)C)n1	575603814	LIDPHRCFNFWRNA-UHFFFAOYSA-N	295.343	-0.011	0	40	CBAB	
COc1ccccc1CN1[C@@H](C)[C@H](O)[C@H](O)[C@H]1CO	585295197	PNANTZHHBDTVGC-PCGAWMICSA-N	267.325	-0.018	0	40	CBAB	
C[C@H]1O[C@@H](Sc2ncnc3nc[nH]c23)[C@@H](O)[C@@H](O)[C@@H]1O	8651763	TVPVIRSGJHKOBG-DLIUEGRRSA-N	298.324	-0.728	0	40	CBAB	
Nc1nonc1-n1nncc1CN1CCOCC1	19933754	MRDSONHNVZZNCE-UHFFFAOYSA-N	251.250	-0.935	0	40	CBAB	
COc1ccc(NC(=O)CN2CCS(=O)(=O)CC2)cn1	42105365	NFUBRMARLZHVIP-UHFFFAOYSA-N	299.352	-0.241	0	40	CBAB	
CC[C@H](CO)NC(=O)NC1CCN(S(C)(=O)=O)CC1	42906204	REUXAUFTALZVSD-SECBINFHSA-N	293.389	-0.520	0	40	CBAB	
CCOCC(=O)NCC1CCN(S(C)(=O)=O)CC1	43979374	VBUJXLJWBQZEJO-UHFFFAOYSA-N	278.374	-0.189	0	40	CBAB	
CN(Cc1cnn(C)c1)S(=O)(=O)c1cnn(C)c1	44937236	DUCJYAHHNAXRDM-UHFFFAOYSA-N	269.330	-0.026	0	40	CBAB	
Nc1ncc(CNCCCN2CCOCC2)cn1	62718376	SVMCWCRONJDIJT-UHFFFAOYSA-N	251.334	-0.129	0	40	CBAB	
O=C(O)CCN1CCN(CCN2CCNC2=O)CC1	71859368	KQLOUQBYCAQFFZ-UHFFFAOYSA-N	270.333	-0.896	0	40	CBAB	
Cc1nc([C@H]2CN(C)CCO2)cc(N2CCNC(=O)C2)n1	72387900	KZVLAIVEOGUKSB-GFCCVEGCSA-N	291.355	-0.276	0	40	CBAB	
Cc1n[nH]c([C@@H]2CN(C(=O)[C@H](C)n3cncn3)CCO2)n1	78888724	LSNNKQSUZVNXOX-WPRPVWTQSA-N	291.315	-0.134	0	40	CBAB	
CC(C)N1C[C@H](C(=O)N[C@@H]2CCC(=O)NC2=O)CC1=O	89754032	FXONFBUUSKSADT-RKDXNWHRSA-N	281.312	-0.835	0	40	CBAB	
CC(=O)N[C@H]1CCN(C(=O)C2=NO[C@]3(CCCNC3)C2)C1	96268190	KSYVWOVFPICOKP-SMDDNHRTSA-N	294.355	-0.378	0	40	CBAB	
CNC(=O)[C@H]1CN(Cc2nc(C3CC3)no2)CCO1	97082056	MDLTUUNMSGFZJS-SECBINFHSA-N	266.301	-0.106	0	40	CBAB	
CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@H](O)CC(=O)O	137155735	ZMUMAEIDTULRJZ-VDTYLAMSSA-N	263.246	-0.200	0	40	CBAB	
CCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	217352041	JNGCRSFIQPFOEQ-NXEZZACHSA-N	276.358	-0.990	0	40	CBAB	
CN(C[C@@]1(O)CCCN(c2ncccn2)C1)C(=O)CN	257233018	GNKCZXHZYUMEBO-ZDUSSCGKSA-N	279.344	-0.775	0	40	CBAB	
COCCNC(=O)C1(n2cccn2)CCNCC1	261999785	UJPSAWORDAZZQC-UHFFFAOYSA-N	252.318	-0.276	0	40	CBAB	
Cc1cc(C)nc(N2CC[C@]3(C2)NC(=O)NC3=O)n1	677507169	WFFPZSGJCOWOPX-GFCCVEGCSA-N	261.285	-0.118	0	40	CBAB	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NCC(N)=O)C(=O)C2	5614266	NDGUGRDWFMXYBX-PRHODGIISA-N	288.369	-0.214	0	40	CBAB	
CNNS(=O)(=O)C[C@@H](O)C(Cl)(Cl)Cl	6378918	APCWIKTXZIBCKM-GSVOUGTGSA-N	271.553	-0.229	0	40	CBAB	
COCC(=O)OCC(=O)Nc1sccc1C(N)=O	6638376	DRTQQJCRUMRHKH-UHFFFAOYSA-N	272.282	-0.025	0	40	CBAB	
NC(=O)C[C@@H](NC(=O)c1ccccc1F)C(=O)O	22144283	KPEGVJBOQKWKMJ-MRVPVSSYSA-N	254.217	-0.116	0	40	CBAB	
CNC(=O)[C@H]1CCCCN1S(=O)(=O)c1cnn(C)c1	48666168	OTLFSCBYUFMYES-SNVBAGLBSA-N	286.357	-0.291	0	40	CBAB	
CNC(=O)[C@@H](C)NC(=O)CNC(=O)c1ccc(F)cc1	48748154	WWIGLHYHQBKJEA-MRVPVSSYSA-N	281.287	-0.194	0	40	CBAB	
Cc1ccc([C@@]2(C)NC(=O)N(CC(N)=O)C2=O)o1	60349972	POMJMOMSSYNZFH-LLVKDONJSA-N	251.242	-0.160	0	40	CBAB	
NC(=O)Cn1cc(NC(=O)NC2CCC(O)CC2)cn1	65563832	SOKLGYXOJBCXPB-UHFFFAOYSA-N	281.316	-0.207	0	40	CBAB	
Cn1nc2c(cc1=O)CN(Cc1nnnn1C1CC1)CC2	72302306	SJOAMQMAUOKAHR-UHFFFAOYSA-N	287.327	-0.340	0	40	CBAB	
COC(=O)[C@H](C)NC(=O)N1CCN(c2ncccn2)CC1	72402523	KNLSRLBOVBQMFT-JTQLQIEISA-N	293.327	-0.130	0	40	CBAB	
CC(=O)N1CCN(C(=O)[C@H]2CSCCC(=O)N2)CC1	75171322	YHGLIZPDMNDKBX-SNVBAGLBSA-N	285.369	-0.701	0	40	CBAB	
COCCN1CCC2(CCN(S(C)(=O)=O)CC2)C1=O	96046804	YBZJDXSFEXIZOW-UHFFFAOYSA-N	290.385	-0.093	0	40	CBAB	
CN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1csnn1	96081179	ICLQRCYFSQJXNS-SFYZADRCSA-N	252.299	-0.017	0	40	CBAB	
COC(=O)CN1CCN(C[C@H](O)C(F)(F)F)CC1	195579063	OOKLDMUZOBEKKA-QMMMGPOBSA-N	270.251	-0.300	0	40	CBAB	
C[C@H](NC(=O)CC(=O)O)C(=O)Nc1ccccc1C(N)=O	225449926	GQSKRVQYDWZFKS-ZETCQYMHSA-N	293.279	-0.297	0	40	CBAB	biogenic,in-vitro
COCCC(=O)N1CC[C@@H](OC)[C@H](CC(N)=O)C1	1615140366	JGOYRXQYBKJOLY-NXEZZACHSA-N	258.318	-0.238	0	40	CBAB	
CO[C@]12C(=O)N(C)C(=O)N(C)[C@]1(OC)N(C)C(=O)N2C	339596	YUNAFUMZKPLLPL-MNOVXSKESA-N	286.288	-0.850	0	40	CBAB	
Cc1cnc2ncn(Cc3c[nH]c(=O)[nH]c3=O)c(=O)c2c1	1865678	AONIBODPSHZGHM-UHFFFAOYSA-N	285.263	-0.475	0	40	CBAB	
COC(=O)C(CCC1OCCO1)(NC(C)=O)C(=O)OC	3846682	ADDPKXFDOKXHDM-UHFFFAOYSA-N	289.284	-0.640	0	40	CBAB	
C[C@@H](O)[C@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@H]1O	5541131	LMTPULIBTJWSQT-KIEKWIABSA-N	298.324	-0.511	0	40	CBAB	
O=C1CC([C@H]2OCO[C@@H]3COCO[C@H]32)CC(=O)N1	5566563	RZFOMGLIYPINLU-AVPPRXQKSA-N	257.242	-0.846	0	40	CBAB	
CC(=O)N1CC(C(=O)NCCn2ccc(C)n2)C1	19747521	LTHCWMKMBNBAAZ-UHFFFAOYSA-N	250.302	-0.214	0	40	CBAB	
C[C@@H]1CCCCN1S(=O)(=O)NCCNS(C)(=O)=O	27972760	JTJCTAIKFZBFFE-SECBINFHSA-N	299.418	-0.756	0	40	CBAB	
C[C@H]1CN(C(=O)CCNS(C)(=O)=O)C[C@@H](C)O1	44916017	IBNWCQMXVNFVJR-DTORHVGOSA-N	264.347	-0.439	0	40	CBAB	
CCOC(=O)NCCNC(=O)c1nccnc1N	65566340	BXXOWMWMCIVIRO-UHFFFAOYSA-N	253.262	-0.465	0	40	CBAB	
CS(=O)(=O)NC1CCN(CCC(=O)O)CC1	69485350	NGCSOOXPXZBWMC-UHFFFAOYSA-N	250.320	-0.525	0	40	CBAB	
NS(=O)(=O)NCCN1CCc2ccccc2C1	69492906	OSGHLHQTUKQJSP-UHFFFAOYSA-N	255.343	-0.162	0	40	CBAB	
CCN1C[C@H](C)[C@H](NS(=O)(=O)CCOC)C1	76058346	SNWMGELHKNHYGL-VHSXEESVSA-N	250.364	-0.108	0	40	CBAB	
COCCNC(=O)CN1CCC[C@H](c2nncn2C)C1	89761909	BMKRZTIKJFUOSG-NSHDSACASA-N	281.360	-0.243	0	40	CBAB	
O=C(NC[C@H]1CC[C@]2(CNCCOC2)O1)c1ccnnc1	96063493	BOOFJYAXEQHLAA-TZMCWYRMSA-N	292.339	-0.256	0	40	CBAB	
O=c1[nH]cc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)c(=O)[nH]1	96295190	SUHHURMWVNVDQO-RNJXMRFFSA-N	285.325	-0.470	0	40	CBAB	
COCCN(C)S(=O)(=O)N[C@@H]1CN(C)C[C@@H]1C	107142671	IKBLERNYMFSQDX-VHSXEESVSA-N	265.379	-0.651	0	40	CBAB	
CS(=O)(=O)C[C@H]1CSc2nc(N)cc(=O)n21	217755016	IMUSHBPTYIUTSY-RXMQYKEDSA-N	261.328	-0.483	0	40	CBAB	
O[C@@H]1[C@H](O)CCNC[C@H]1N1CCC(F)(F)CC1	257299962	RSINSEDTVMICNV-BBBLOLIVSA-N	250.289	-0.199	0	40	CBAB	
CN1CCN(Cc2cscn2)C[C@@H](C(N)=O)C1	257331260	XSBBVCXSNJGNQV-VIFPVBQESA-N	254.359	-0.008	0	40	CBAB	
O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)C1(c2ccccc2)CC1	585285919	UBCWGBUXPJKEHS-UPJWGTAASA-N	277.320	-0.045	0	40	CBAB	
Cc1cccnc1C(=O)N[C@@H]1COC[C@@H](O)[C@H]1O	585286531	ZISIBIIWFKAVGW-KKZNHRDASA-N	252.270	-0.760	0	40	CBAB	
CC(=O)N1CCn2c(CN3CCN(C)CC3)cnc2C1	2055713548	DUTMVYPYLNXMNN-UHFFFAOYSA-N	277.372	-0.007	0	40	CBAB	
CC(=O)c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	4091965	QRLWYCSOVKUMIF-MRTXSQPYSA-N	297.307	-0.899	0	40	CBAB	
O=C1CN(C(=O)c2ccc(N3CCOCC3)nc2)CCN1	28630203	XBYPNRZPVWVVHS-UHFFFAOYSA-N	290.323	-0.510	0	40	CBAB	
O=C1[C@H]2CSCN2C(=O)CN1CCN1CCOCC1	31794576	UCSUAQOIKBGNNS-SNVBAGLBSA-N	285.369	-0.938	0	40	CBAB	
NNc1ncccc1S(=O)(=O)N1CCOCC1	35358312	XOMYEJOXHUVXBJ-UHFFFAOYSA-N	258.303	-0.612	0	40	CBAB	
O=C([C@@H]1C[C@H](O)CN1)N1CCN(CC2CC2)CC1	37816818	OYXMHRLOHFSKEF-RYUDHWBXSA-N	253.346	-0.737	0	40	CBAB	
O=C1CN(Cc2nnnn2Cc2ccccc2)CCN1	54116365	DQVCQVUDXGCMCV-UHFFFAOYSA-N	272.312	-0.347	0	40	CBAB	
Cc1nn(C)cc1C(=O)N1CCN(C(C)C)[C@H](C(N)=O)C1	72350962	IYSVIXUFVPWKHE-LBPRGKRZSA-N	293.371	-0.251	0	40	CBAB	
CN1C(=O)[C@@]2(C[C@H]2C(=O)NCCN)c2ccccc21	96243448	SLELVYWBQPXNDR-HZMBPMFUSA-N	259.309	-0.004	0	40	CBAB	
CN1C[C@H]2[C@@H]3CN(C)[C@@H]4C[C@@]3(CO)[C@@H]1C[C@]24CO	100008208	ALXQRXRWBCQWQX-GAURVVSWSA-N	252.358	-0.388	0	40	CBAB	
C[C@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)C[C@@H](C)O1	15623628	KXADIMMJLPTCLL-AOOOYVTPSA-N	267.329	-0.307	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@@H]2CCCO2)C1	42772894	QLPYPODLVGBOSS-ZJUUUORDSA-N	276.358	-0.294	0	40	CBAB	
COC[C@H](C)NC(=O)[C@@H]1CCCCN1S(C)(=O)=O	65412849	YFGMLXAWOKQQTR-UWVGGRQHSA-N	278.374	-0.048	0	40	CBAB	
COC[C@H](C)NC(=O)N1CCN(S(C)(=O)=O)CC1	65440968	SCAJPPHTISQGFC-VIFPVBQESA-N	279.362	-0.692	0	40	CBAB	
C[C@H](C(=O)NCCN1CCOCC1)n1cccn1	65449510	GKSZABJVVDDWEQ-LLVKDONJSA-N	252.318	-0.108	0	40	CBAB	
Cn1nc(C(=O)N[C@H]2CC(=O)N(C3CC3)C2)ccc1=O	75158414	WYEYMLPIVAFTPR-QMMMGPOBSA-N	276.296	-0.727	0	40	CBAB	
C[C@H](CNC(=O)c1cn(C)cn1)N1CCN(C)CC1	84640016	MAZWZPKLWZPGJN-LLVKDONJSA-N	265.361	-0.214	0	40	CBAB	
COC(=O)[C@H](O)CNS(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1	108150923	UKFHQEPZZGJTRD-KXUCPTDWSA-N	294.373	-0.667	0	40	CBAB	
CCc1nnc(NC(=O)N[C@@H]2C=CS(=O)(=O)C2)s1	575421281	HRDJQBIOWZFJCL-ZCFIWIBFSA-N	288.354	0.533	0	40	CBAB	
O=C1C=C[C@H](CCCCCn2ccc(=O)[nH]c2=O)C(=O)N1	1619302	PQNZQPUVPJLCDI-JTQLQIEISA-N	291.307	-0.074	0	40	CBAB	
CCCCn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)O)C(=O)N2	3268050	XBWXLGKVOUZYKI-ZETCQYMHSA-N	295.295	-0.143	0	40	CBAB	
CCOc1ncccc1C(=O)OCC(=O)NC(N)=O	3564583	NPTFSLPJKPTBRR-UHFFFAOYSA-N	267.241	-0.168	0	40	CBAB	
CNC(=O)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1	5339703	IDOFMTNYURVCBJ-UHFFFAOYSA-N	297.336	-0.089	0	40	CBAB	
O=C(O)Cc1csc(NC(=O)[C@H]2CCC(=O)N2)n1	11920156	FPKWJFFHDROLCN-ZCFIWIBFSA-N	269.282	-0.013	0	40	CBAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCOC1	41367600	NQXSGVYLCWSKMX-UWVGGRQHSA-N	276.358	-0.437	0	40	CBAB	
CCN1CC[C@H](CNC(=O)Nc2cnn(CC(N)=O)c2)C1	65437122	MHDDWDSXIJMIQM-SNVBAGLBSA-N	294.359	-0.168	0	40	CBAB	
C[C@@H](C(=O)NCCN1CCOCC1)n1cccn1	65449508	GKSZABJVVDDWEQ-NSHDSACASA-N	252.318	-0.108	0	40	CBAB	
CC(=O)N1CCC(C(=O)N2CCO[C@@](C)(C(N)=O)C2)CC1	72379703	MEGOSMIHYAPTDG-CQSZACIVSA-N	297.355	-0.652	0	40	CBAB	
CC(=O)NCC(=O)N1CC2(CCN(c3ncccn3)C2)C1	96070848	ACJIRKKHSSSBKF-UHFFFAOYSA-N	289.339	-0.349	0	40	CBAB	
CCc1ncnc(N2CCOC[C@H]2C(N)=O)c1F	96499882	SLVDOJFVVFJHPA-QMMMGPOBSA-N	254.265	-0.131	0	40	CBAB	
NC1=NC(=O)[C@H]([C@@]2(O)C(=O)Nc3ccccc32)S1	96834553	VDRMAROPOXATEN-RDDDGLTNSA-N	263.278	-0.217	0	40	CBAB	biogenic
CC(=O)c1cn(C[C@@H]2CCOC2)c(=O)n(C)c1=O	195539130	SXGROAFWEAXEEL-VIFPVBQESA-N	252.270	-0.214	0	40	CBAB	
CC(=O)NC[C@]1(O)CN(Cc2nccn2C(C)C)C[C@H]1O	585261369	ZSMGSEKTUUJMGD-OCCSQVGLSA-N	296.371	-0.492	0	40	CBAB	
CCc1ncnc(N2CC[C@@]3(C2)NC(=O)NC3=O)c1F	678066798	RHCVCDRTVYTNCE-LBPRGKRZSA-N	279.275	-0.034	0	40	CBAB	
CCN=c1ccnc(N2CCN([C@@H]3COC[C@@H]3O)CC2)[nH]1	2087122769	WLIGZCLFTFDPJT-NEPJUHHUSA-N	293.371	-0.788	0	40	CBAB	
CCN1CCC(NC(=O)CSc2nnnn2C)CC1	11620824	AQDAUSUFAXANHF-UHFFFAOYSA-N	284.389	-0.097	0	40	CBAB	
Nc1ncnc2c1ccn2[C@@H]1C[C@@H](O)[C@@H](CO)O1	27551304	NIJSNUNKSPLDTO-HLTSFMKQSA-N	250.258	-0.346	0	40	CBAB	
O=C1CC[C@@H](C(=O)N2CCN(c3ncccn3)CC2)CN1	47726287	GRACTNGAIKLSAJ-LLVKDONJSA-N	289.339	-0.349	0	40	CBAB	
Cc1cc(CNC(=O)NC2CCN(CC(N)=O)CC2)on1	58194268	RJEYAZINTMKMKX-UHFFFAOYSA-N	295.343	-0.268	0	40	CBAB	
Cc1cnc(C(=O)N2CC[C@H]3C(=O)NCCO[C@H]3C2)cn1	96206938	IIQFWHBRUYWATE-PWSUYJOCSA-N	290.323	-0.238	0	40	CBAB	
NCCC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1	257249141	JGYVLHXGQWNEBU-NXEZZACHSA-N	277.315	-0.362	0	40	CBAB	
CC(C)C(=O)N1C[C@@H]2COCCN2C2(CN(C)C2)C1	604381913	VAAHELOXBBBXBY-GFCCVEGCSA-N	267.373	-0.130	0	40	CBAB	biogenic,in-vitro
NC(=O)Cn1ccn(-c2cccc(F)c2)c(=O)c1=O	4570004	UFCCYEBOVCZWKI-UHFFFAOYSA-N	263.228	-0.376	0	40	CBAB	
CCC(=O)N([C@H]1CCS(=O)(=O)C1)[C@H](C)C(=O)OC	32641415	UOWWAJABQNNKGE-BDAKNGLRSA-N	277.342	-0.026	0	40	CBAB	
OC[C@@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@H]1O	44021055	XVARCVCWNFACQC-PDWCTOEPSA-N	295.291	-0.653	0	40	CBAB	in-vitro
C[C@@H](CN1CCOCC1)NC(=O)[C@@H](C)n1cncn1	46890068	JBKDTDAMIDRDKI-WDEREUQCSA-N	267.333	-0.324	0	40	CBAB	
CC1(C)NC(=O)N(CCN[C@@H]2CCc3ncnn3C2)C1=O	71871739	BSUJFDVEBDICSN-SECBINFHSA-N	292.343	-0.487	0	40	CBAB	
CN1CCN(Cc2nccn2C)[C@@H](C(=O)N(C)C)C1	72368047	YRNJTVFUBPAAFN-LLVKDONJSA-N	265.361	-0.376	0	40	CBAB	
COC(=O)Cn1cc(CCn2nnnc2C(C)(C)C)nn1	89761574	SNOZXBXXVCJTGV-UHFFFAOYSA-N	293.331	-0.022	0	40	CBAB	
CSCC[C@@H](NC(N)=O)C(=O)N1CCN(C)C[C@H]1C	89937819	AAIREPRIYSAABE-NXEZZACHSA-N	288.417	-0.061	0	40	CBAB	
CNC(=O)N1C[C@H]2O[C@H](C[C@H]2C(=O)N2CCOCC2)C1	96253262	CGALMAWZGBASII-GMTAPVOTSA-N	283.328	-0.726	0	40	CBAB	
Nc1ncn(C[C@@H](O)CN2CCOCC2)c2ncnc1-2	103758706	QLYPTFAWTCTEMK-VIFPVBQESA-N	278.316	-0.947	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)NC[C@H]2CCOC2)C[C@@H](C)O1	106072515	UTIVLNVUYYULDP-GMTAPVOTSA-N	278.374	-0.034	0	40	CBAB	
COCCCN1C(=O)[C@@H](CCC(=O)O)NC1=S	225783133	QRHNNFMAIRYTEE-SSDOTTSWSA-N	260.315	-0.027	0	40	CBAB	
C[C@]1(O)COC2(CCNCC2)C[C@@H]1n1ccc(O)nc1=O	257300148	RTCSHZWWOAKRDX-GWCFXTLKSA-N	295.339	-0.217	0	40	CBAB	
CS(=O)(=O)NCCn1ccnc1-c1cnccn1	575604725	DVBYXNUDSWDPTL-UHFFFAOYSA-N	267.314	-0.111	0	40	CBAB	
COCc1ccc(C(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)cc1	1615131683	OAKLYWTVBKLPIM-UPJWGTAASA-N	281.308	-0.317	0	40	CBAB	
O=C(NCCO)C(=O)NC[C@@H]1COC2(CCCCC2)O1	5350607	KLYNMJOEHDCHJF-SNVBAGLBSA-N	286.328	-0.713	0	40	CBAB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1cccs1)C(=O)O	22149666	XCBFVCXWXPSUMC-IYSWYEEDSA-N	265.312	-0.140	0	40	CBAB	
CCNC(=O)NC(=O)CN1CCN(C(C)C)CC1	27419958	QHSYUAZGVHEMPG-UHFFFAOYSA-N	256.350	-0.142	0	40	CBAB	
CCOC(=O)[C@@H]1CC(=O)N(c2nnn(CC)n2)C1	45887938	QZIFJIXKCCXKLI-SSDOTTSWSA-N	253.262	-0.391	0	40	CBAB	
CC[C@H]1CN(C(=O)CCNS(C)(=O)=O)CCO1	69351452	QEHXMMDSKNDUIP-VIFPVBQESA-N	264.347	-0.437	0	40	CBAB	
COC(=O)[C@@H](C)N1CCN(C(=O)CN2CCCC2)CC1	69621365	RXXIYOBAWHRVFZ-GFCCVEGCSA-N	283.372	-0.212	0	40	CBAB	
CCn1nc(C)c(S(=O)(=O)NCC(=O)N(C)C)c1C	72239072	CBOHFSZSEQAXLA-UHFFFAOYSA-N	288.373	-0.114	0	40	CBAB	
C[C@@H]1CCO[C@H]1C(=O)N1CCN(CC(=O)NC2CC2)CC1	84700123	QIEJPNUFGQWEGO-BXUZGUMPSA-N	295.383	-0.166	0	40	CBAB	
C[C@@H](O)CCNC(=O)c1cn(C2CCNCC2)nn1	85990100	UIQNMJCFYJHUOE-SECBINFHSA-N	267.333	-0.297	0	40	CBAB	
COCCNC(=O)C(=O)NCC1(O)Cc2ccccc2C1	225716975	LSNPHMGQSRIXNG-UHFFFAOYSA-N	292.335	-0.605	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)c2cnco2)CCN1C(C)C	257324332	WOERSRLLSTWOQR-JTQLQIEISA-N	280.328	-0.045	0	40	CBAB	
CN1CCN(C(=O)c2nn(C)c3c2CCNC3)CC1	306128609	HGDIYHMFSUBKRL-UHFFFAOYSA-N	263.345	-0.547	0	40	CBAB	
O=C(O)[C@@H](O)[C@@](O)(C(=O)O)c1ccc(F)c(F)c1	685936002	AHBTXTFRPVZTKH-GMSGAONNSA-N	262.164	-0.318	0	40	CBAB	
CN1C[C@H]2CN(C(=O)c3cnccn3)CC[C@@H]2OCC1=O	2037984807	OKFKBFBOQUBLDM-JQWIXIFHSA-N	290.323	-0.204	0	40	CBAB	
CNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O	3245964	XMTOEKGMPUSKLF-UHFFFAOYSA-N	261.237	-0.159	0	40	CBAB	
Cn1cc(S(=O)(=O)Nc2ccccc2)c(=O)n(C)c1=O	12647516	KJYBRIOPGVPXAC-UHFFFAOYSA-N	295.320	-0.115	0	40	CBAB	
CNC(=O)C1CCN(C(=O)c2ccc(=O)[nH]c2)CC1	14025883	NZLVBCWZAGJZNB-UHFFFAOYSA-N	263.297	-0.027	0	40	CBAB	
CN(C)C(=S)N1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O	17021571	YYPBHKYICPGEFO-YWIQKCBGSA-N	254.311	-0.005	0	40	CBAB	
C[C@H](O)CN1CCN(CN(C[C@@H](C)O)C[C@@H](C)O)CC1	19326842	SAMYSSLHBYZUEG-BFHYXJOUSA-N	289.420	-0.994	0	40	CBAB	
C[C@H]1CN(CC(=O)N2CCC[C@@H](C(N)=O)C2)C[C@@H](C)O1	20938831	VXSCYJGXZNOLQB-GRYCIOLGSA-N	283.372	-0.181	0	40	CBAB	
CC(C)[C@H]1N=C(O)N([C@H]2CCS(=O)(=O)C2)C1=O	36592996	DQZKNALXCJGLLY-JGVFFNPUSA-N	260.315	-0.046	0	40	CBAB	
Cc1cc(NC(=O)C(=O)NCC2(O)CCOCC2)no1	70638983	VMWPNVUGABIRKU-UHFFFAOYSA-N	283.284	-0.421	0	40	CBAB	
CC(=O)N1CCN(C(=O)[C@@H]2CSCCC(=O)N2)CC1	75171320	YHGLIZPDMNDKBX-JTQLQIEISA-N	285.369	-0.701	0	40	CBAB	
Cn1c(=O)[nH]cc(C(=O)NCC(F)(F)F)c1=O	75172487	LCIDLVNTWABTCB-UHFFFAOYSA-N	251.164	-0.634	0	40	CBAB	
CS(=O)(=O)N[C@H]1CCCN(CC(=O)NC2CC2)C1	78428494	OWGOXUDTPNINFT-JTQLQIEISA-N	275.374	-0.721	0	40	CBAB	
COCCN1C[C@H](C(=O)N2C[C@H](C)[C@@H](N(C)C)C2)CC1=O	78895469	RSVVPZMVKADPRZ-XQQFMLRXSA-N	297.399	-0.110	0	40	CBAB	
COCCN1C(=O)[C@@H]2[C@H](c3cccnc3)NN(C)[C@H]2C1=O	101130486	CCQIONGKRYLMEZ-GRYCIOLGSA-N	290.323	-0.427	0	40	CBAB	
COCCOc1cc(C(=O)NN2CCN(C)CC2)ccn1	239593139	DQVPTJSYEYMKOI-UHFFFAOYSA-N	294.355	-0.001	0	40	CBAB	
CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CNCN1)C(=O)O	390822351	IUDKSSDDKCRXGM-SFYZADRCSA-N	259.306	-0.127	0	40	CBAB	
O=c1[nH]c(O)c([C@H](O)c2ccccc2O)c(=O)[nH]1	519711	WPBASTUWPXAMBN-MRVPVSSYSA-N	250.210	-0.444	0	40	CBAB	biogenic
O=c1[nH]cc(S(=O)(=O)NCc2ccco2)c(=O)[nH]1	5187530	BMWITKGDULNHAK-UHFFFAOYSA-N	271.254	-0.865	0	40	CBAB	
CCCN(C)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1	8844133	ODLXFYSVFFUZMJ-MRVPVSSYSA-N	255.361	-0.155	0	40	CBAB	
COc1ccc(CNC(=O)C(=O)NCCN(C)C)cc1	9909990	IAMXVNFSEOCIFT-UHFFFAOYSA-N	279.340	-0.011	0	40	CBAB	
CN1C[C@](C)(O)[C@@]2(C[C@@]3(C)N(C)N(C)C[C@@]3(C)O2)N1C	19170425	LXKALJLNKUNUAC-RQJABVFESA-N	284.404	-0.044	0	40	CBAB	
Cn1ccs/c1=N\C(=O)[C@H]1CCCN1S(C)(=O)=O	25320155	YFVHEIRACZOVNH-OZEWEUHLSA-N	289.382	-0.062	0	40	CBAB	
CC(=O)Nc1cc(C(=O)N2CCOCC2)cn(C)c1=O	36685885	GRAVFFKSLYBVDO-UHFFFAOYSA-N	279.296	-0.184	0	40	CBAB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCC[C@@H]1C(=O)O	36983294	LQXCJUFZXPYQQX-ZCFIWIBFSA-N	292.338	-0.017	0	40	CBAB	
O=C1CC[C@@H](C(=O)NCCc2nnc3ccccn23)CN1	48142657	UJDQNZJTRBMOMM-SNVBAGLBSA-N	287.323	-0.086	0	40	CBAB	
C[C@@H](Cn1ccnc1)NC(=O)Nc1cnn(CC(N)=O)c1	65595491	DQLFRFNCOIEHHC-VIFPVBQESA-N	291.315	-0.225	0	40	CBAB	
C[C@H]1CN(C(=O)CN[C@H]2CCc3ncnn3C2)CCO1	69816588	YWMSXBFCIXYDRH-QWRGUYRKSA-N	279.344	-0.570	0	40	CBAB	
Cc1ccc2nc(CNC(=O)[C@@H]3CNC(=O)N3)cn2c1	89666049	UJBXOSIXFTUIBX-JTQLQIEISA-N	273.296	-0.060	0	40	CBAB	
CC(C)(C)OC(=O)N1CC[C@@](N)(c2nnn[nH]2)C1	95139570	QUDKJZMHTDSZMB-JTQLQIEISA-N	254.294	-0.006	0	40	CBAB	
CCS(=O)(=O)N(C)CC(=O)NCc1cccnc1	175682396	GLILPIIULKCRCQ-UHFFFAOYSA-N	271.342	-0.021	0	40	CBAB	
NS(=O)(=O)c1cc(C(=O)O)ccc1N1CCOCC1	217404634	UHJHSBPJJBQQKS-UHFFFAOYSA-N	286.309	-0.131	0	40	CBAB	
Cn1nccc1C(=O)NCCn1nnc2ccccc2c1=O	225798358	ACXLSTIBSUUADW-UHFFFAOYSA-N	298.306	-0.045	0	40	CBAB	
OC[C@@H]1O[C@H](Oc2ccccc2Cl)[C@@H](O)[C@H](O)[C@@H]1O	1471335	XVRYBMZGZZIPJY-KNZXXDILSA-N	290.699	-0.481	0	40	CBAB	
Cn1nnnc1SCC(=O)CSc1nnnn1C	3309058	BIVSFOSZROEKJC-UHFFFAOYSA-N	286.346	-0.813	0	40	CBAB	
C[C@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(N)=O	3368598	ZGSRFFFAVLOIHB-ZETCQYMHSA-N	275.264	-0.036	0	40	CBAB	
CO[C@H]1[C@@H](CO)O[C@H](n2cnc3c(=S)[nH]cnc32)[C@@H]1O	4963090	AOZLMQFOLODHRC-GIDNPQMSSA-N	298.324	-0.246	0	40	CBAB	
COC(=O)CNC(=O)c1ccc(F)cc1-n1cnnn1	20731744	IIIBTNKXAIFARV-UHFFFAOYSA-N	279.231	-0.296	0	40	CBAB	
CCN(CC(=O)NC(C)C)C(=O)CN1CCC[C@H](O)C1	28659823	UDCAWZFOENUMGN-LBPRGKRZSA-N	285.388	-0.184	0	40	CBAB	
Cn1nc(C(=O)N2CCOCC2)c2c1CCS(=O)(=O)C2	41070306	MGYLRMQPMSCOOV-UHFFFAOYSA-N	299.352	-0.637	0	40	CBAB	
COCCNC(=O)CN(C)C(=O)c1cccnc1OC	69433201	GZMGGEUOUHGWLL-UHFFFAOYSA-N	281.312	-0.075	0	40	CBAB	
CN(C)C(=O)N1CCN(C[C@H](O)Cn2cccn2)CC1	76430650	DZPYPPLLMFOPRO-LBPRGKRZSA-N	281.360	-0.457	0	40	CBAB	
Cn1cc(N2C[C@]3(CNCCOC3)OCC2=O)cn1	96240256	GNJMKGVMJWNHKI-LBPRGKRZSA-N	266.301	-0.858	0	40	CBAB	
CS(=O)(=O)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1	97971519	JRVWIMOKWFOMCI-UWVGGRQHSA-N	268.342	-0.196	0	40	CBAB	
Cc1nc(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)co1	257265973	MBBUJZMDXGSHKA-WPRPVWTQSA-N	265.269	-0.287	0	40	CBAB	
CC(=O)NC[C@]1(O)CCN(C2CCOCC2)C[C@H]1O	2037845583	DCKMWNWYWCYCOZ-CHWSQXEVSA-N	272.345	-0.901	0	40	CBAB	
O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccccc1	2637924	AHCSOQBGNCWKES-UHFFFAOYSA-N	289.247	-0.141	0	40	CBAB	
CNC(=O)NC(=O)CSc1nnnn1CC(C)C	12734992	CBTWBGUXAFEFMD-UHFFFAOYSA-N	272.334	-0.123	0	40	CBAB	
Cc1noc(Cn2cc(S(=O)(=O)N(C)C)ccc2=O)n1	44895721	RVBAMDWWZSUWGM-UHFFFAOYSA-N	298.324	-0.162	0	40	CBAB	
Cc1cc(C)n(-c2c(N3CCOCC3)c(=O)c2=O)n1	66323617	RVHNTIPYIYEKDQ-UHFFFAOYSA-N	261.281	-0.078	0	40	CBAB	
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCO1	68562124	PEJQOEDLFLXJRZ-RYUDHWBXSA-N	278.308	-0.385	0	40	CBAB	
Cc1cc(NC(=O)CN2CCO[C@H](CN(C)C)C2)n(C)n1	69928376	GBYXDVBKIYWUEB-GFCCVEGCSA-N	295.387	-0.071	0	40	CBAB	
Cc1nc(C(=O)N2CCN(C)C[C@@H]2C(N)=O)co1	72361506	VZAYYLUSPOIVRA-SECBINFHSA-N	252.274	-0.775	0	40	CBAB	
COCCO[C@@H]1CCCN(S(=O)(=O)N(C)C)C1	193888017	DRYFCOQHAFSHAK-SNVBAGLBSA-N	266.363	-0.080	0	40	CBAB	
COC(=O)c1cn(CCNS(=O)(=O)C2CC2)nn1	252508357	XLDSQYIDCPOORX-UHFFFAOYSA-N	274.302	-0.854	0	40	CBAB	
Cc1cccc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)n1	585284986	KZVGEAYBFOHAMF-JLLWLGSASA-N	266.297	-0.512	0	40	CBAB	
CC(=O)OC1=c2ccccc2=C(O)[C@H]2[C@H]1C=NN2C(C)=O	5602150	OLKONXYSUGTWSO-CHWSQXEVSA-N	286.287	-0.130	0	40	CBAB	
COC(=O)[C@H]1C[C@H](O)CN1C[C@H](O)C(F)(F)F	5914768	OFCMVPOHBJFJAO-XVMARJQXSA-N	257.208	-0.482	0	40	CBAB	
NC(=O)Cn1nnn(-c2ccccc2Cl)c1=O	10198273	FGQVSSJOOPVSFN-UHFFFAOYSA-N	253.649	-0.432	0	40	CBAB	
Cn1cc([C@@H]2NC(=O)c3ccccc3N2)c(=O)n(C)c1=O	12540992	ZYYKSJVZKNOPEK-NSHDSACASA-N	286.291	-0.062	0	40	CBAB	
O=C(C[C@@H](NCCO)C(=O)O)Nc1ccc(O)cc1	16737548	ZOQWAUXVFODIIQ-SNVBAGLBSA-N	268.269	-0.244	0	40	CBAB	
Cc1cccc[n+]1CC(P(=O)(O)O)P(=O)(O)O	20502353	NNBSEZAVDGWBLS-UHFFFAOYSA-O	282.149	-0.036	0	40	CBAB	
CN(C)Cc1c(Br)c(=O)n(C)c(=O)n1C	36357990	GNBNHHNQZCNNEW-UHFFFAOYSA-N	276.134	-0.092	0	40	CBAB	
C[C@@H](CN1CCOCC1)NC(=O)[C@H](C)n1cncn1	46890071	JBKDTDAMIDRDKI-QWRGUYRKSA-N	267.333	-0.324	0	40	CBAB	
COc1ccc(OCC(=O)NC(N)=O)c(C(N)=O)c1	51970897	QMQIMJHTCAIOIT-UHFFFAOYSA-N	267.241	-0.632	0	40	CBAB	
COC(=O)Cc1nnn(CC(=O)N[C@H](C)C2CC2)n1	58306232	GQRCNYRLCURTPX-SSDOTTSWSA-N	267.289	-0.697	0	40	CBAB	
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)O	100497994	MILPHAOZYPOIGQ-JXUBOQSCSA-N	268.317	-0.199	0	40	CBAB	
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(S(C)(=O)=O)C1	205689530	NEGBECDIDOXYIV-SSDOTTSWSA-N	293.370	-0.438	0	40	CBAB	
Nc1cccc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)c1	217413403	IHLIDWDROVYLEV-VHSXEESVSA-N	267.310	-0.036	0	40	CBAB	
Cc1ncoc1C(=O)N1C[C@@H]2OCC(=O)N(C)[C@H]2C1	257233976	GROIYNNEKIJJLQ-IUCAKERBSA-N	265.269	-0.335	0	40	CBAB	
CN1CCC(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)CC1	257265740	MABPVNOBCFJULB-IJLUTSLNSA-N	256.346	-0.281	0	40	CBAB	
CCN1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C(C)=O)C2	514290264	VVPBTXIROJTENQ-VXGBXAGGSA-N	253.346	-0.642	0	40	CBAB	biogenic,in-vitro
Cc1cnc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nc1	576854816	IGKRHBODYAQTQU-UHFFFAOYSA-N	286.295	-0.420	0	40	CBAB	
O=C(N[C@@H]1CCCN(CC(=O)N2CCOCC2)C1)C1CC1	1006532232	WIJWXDJEDSKCNE-CYBMUJFWSA-N	295.383	-0.164	0	40	CBAB	
CC(C)NC(=O)[C@H]1C[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]1O2	1565548741	IITMIJMZONMKMY-KAKVVRBNSA-N	296.367	-0.102	0	40	CBAB	
OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H]1O	5117556	VQJDOEMQZNKEMJ-DDHJBXDOSA-N	250.254	-0.352	0	40	CBAB	
CCCNC(=O)Cn1cnc2c(cnn2CCO)c1=O	5271355	TYSFQJJKUKNLDF-UHFFFAOYSA-N	279.300	-0.889	0	40	CBAB	
CNc1nc(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1C	13435853	SUURDKULGPGHGO-HRDYMLBCSA-N	255.274	-0.766	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)NCCCC(=O)O)C1	37434290	UGIXCKYZXMORCA-SECBINFHSA-N	292.357	-0.361	0	40	CBAB	
CC(C)CNC(=O)C(=O)NCCCN1CCCC1=O	38490265	BLYDXCNCCFRHFX-UHFFFAOYSA-N	269.345	-0.113	0	40	CBAB	
CC(=O)N1CCCN(C(=O)[C@@H]2CC(=O)N(C)C2)CC1	46179067	GJDFOYVKGGTGLB-LLVKDONJSA-N	267.329	-0.455	0	40	CBAB	
COC(=O)CCCN(C)C(=O)c1ccc(=O)n(C)n1	51769416	POTRCJOPJXJLBJ-UHFFFAOYSA-N	267.285	-0.195	0	40	CBAB	
CC(C)(C)OC(=O)NC[C@H](C(=O)O)[C@@H](O)C(=O)O	225805690	CTQDGDKIFCGDIC-NTSWFWBYSA-N	263.246	-0.343	0	40	CBAB	
Cc1ccccc1OCC(=O)NC[C@@H]1COC[C@@H](O)[C@H]1O	585286432	YIJATBLGHDSAKL-JMSVASOKSA-N	295.335	-0.142	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cc(C)no2)[C@@H]1O	585287099	TXXSDDCLPLPVFB-IEBDPFPHSA-N	270.285	-0.170	0	40	CBAB	
O=c1nc(O)ccn1[C@@H]1OC(CO)=C(O)C1(F)F	1560406738	RJXPHRCYYOJFED-SSDOTTSWSA-N	262.168	-0.125	0	40	CBAB	
CC(=O)OCC(=O)N1CCCN([C@@H]2CCOC2)CC1	1565523043	DYDSGHOMBNQCRX-GFCCVEGCSA-N	270.329	-0.127	0	40	CBAB	
COCCN1CCO[C@H]2CN(C(=O)CC3(O)CCC3)C[C@H]21	1565544326	FBACSLALYQNMHB-OLZOCXBDSA-N	298.383	-0.151	0	40	CBAB	
Nc1ncnc(Nc2ccc(S(N)(=O)=O)cc2)n1	1842845	JPPLRLPUBNZVSS-UHFFFAOYSA-N	266.286	-0.155	0	40	CBAB	
C[C@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)C[C@H](C)O1	24601279	KXADIMMJLPTCLL-UWVGGRQHSA-N	267.329	-0.307	0	40	CBAB	
O=C(O)c1ccc(F)c(S(=O)(=O)NCCO)c1	35598657	ICFRGBCRJZTBFI-UHFFFAOYSA-N	263.246	-0.206	0	40	CBAB	
CCS(=O)(=O)NCCc1ccc(S(N)(=O)=O)s1	36721882	ZULWJLOZZQTASG-UHFFFAOYSA-N	298.411	-0.123	0	40	CBAB	in-vitro
CC(C)[C@H](NC(=O)CN1CSCC1=O)C(=O)O	37432685	NEQMSQXHHQMKPX-VIFPVBQESA-N	260.315	-0.255	0	40	CBAB	
O=C(COCC(F)(F)F)N[C@H]1CCS(=O)(=O)C1	40529752	SBNGHYDPJMXJPP-LURJTMIESA-N	275.248	-0.131	0	40	CBAB	
CN(C(=O)NC[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	42864270	FSWFMSBGJIIFMV-ZJUUUORDSA-N	276.358	-0.006	0	40	CBAB	
CS(=O)(=O)N1CC(C(=O)Nc2cccnc2)C1	70817647	AOFBGHYXONFITR-UHFFFAOYSA-N	255.299	-0.089	0	40	CBAB	
CCN(CC)C(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1	108645454	LEJFDIDCBWZCRO-UHFFFAOYSA-N	296.371	-0.129	0	40	CBAB	
CCc1cccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	245241788	ORTPIKXHHPMDKT-XHJNMGKDSA-N	284.308	-0.572	0	40	CBAB	
O=C1CCCN1CC(=O)N1CCO[C@H](c2cnccn2)C1	257252909	JWQKWTJNZDJTDP-LBPRGKRZSA-N	290.323	-0.001	0	40	CBAB	
CCn1cc(CN2CCOC[C@](O)(CC(N)=O)C2)cn1	585279335	KKAXCNJCXQJOPF-ZDUSSCGKSA-N	282.344	-0.658	0	40	CBAB	
CS(=O)(=O)N1C[C@@H]2CCN(C(=O)C3(F)CC3)[C@@H]2C1	1565552779	XDNVLHNQLWCQHT-DTWKUNHWSA-N	276.333	-0.019	0	40	CBAB	
NC(=O)C(Sc1nnn(-c2ccccc2)n1)C(N)=O	5775999	CCBVSUVHVJDBPC-UHFFFAOYSA-N	278.297	-0.906	0	40	CBAB	
CCC(NCCO)=C1C(=O)N(C)C(=O)N(C)C1=O	6419625	XNRTWTMNXZVESA-UHFFFAOYSA-N	255.274	-0.717	0	40	CBAB	
Cc1nc2n(n1)[C@@H](C(=O)NC[C@H]1CCCO1)CC(=O)N2	17008094	GIOWTLYFWVQVRU-RKDXNWHRSA-N	279.300	-0.235	0	40	CBAB	
C[C@H]1NC(=S)N(C2CCN(S(C)(=O)=O)CC2)C1=O	32778512	VMHAQWLTWRAYKN-SSDOTTSWSA-N	291.398	-0.484	0	40	CBAB	
O=C(N[C@H]1CCCCNC1=O)c1ccc(=O)[nH]n1	40521989	QWLBPYHVEPIDKW-ZETCQYMHSA-N	250.258	-0.832	0	40	CBAB	
O=C1CC[C@@H](C(=O)NCCCn2ccnc2)CN1	47699124	XAIJUAADAIMWKM-SNVBAGLBSA-N	250.302	-0.084	0	40	CBAB	
CNC(=O)C(=O)Nc1ccc(-c2nnn(C)n2)cc1	49548040	CWGRDLRGMZJVPJ-UHFFFAOYSA-N	260.257	-0.438	0	40	CBAB	
CN(C)S(=O)(=O)N1CCC(C)(C(=O)O)CC1	62842954	QHEMBJNKLAXJJF-UHFFFAOYSA-N	250.320	-0.021	0	40	CBAB	
COCCCNC(=O)[C@@H](C)N1CCN(C[C@@H](C)O)CC1	71877396	XJVLFXOIVQPNCX-CHWSQXEVSA-N	287.404	-0.474	0	40	CBAB	
CCS(=O)(=O)N1CCCC[C@H]1C(=O)NCCC(=O)O	72265568	QHUUKQYRUOPUOJ-VIFPVBQESA-N	292.357	-0.219	0	40	CBAB	
CCc1ncc2c(n1)CN([C@H]1CS(=O)(=O)C[C@@H]1O)CC2	89296045	UKVHCZGXBNTBGC-RYUDHWBXSA-N	297.380	-0.445	0	40	CBAB	
COCCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1csnn1	96245846	QXWNJJODWIGGOE-VHSXEESVSA-N	296.352	0.000	0	40	CBAB	
CN(C)C(=O)[C@H]1CN(Cc2ncc[nH]2)CCN1C	257278037	OAMOLTVILYQLKD-SNVBAGLBSA-N	251.334	-0.386	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)COc2ccccc2F)CCN1	257302070	SBHMICQLSNGOMC-NSHDSACASA-N	295.314	-0.249	0	40	CBAB	
COCC(=O)N1CC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1	257335231	YJFXKRYUYOVFLN-MRVPVSSYSA-N	287.341	-0.225	0	40	CBAB	
CN1C(=O)[C@@H]2CN(Cc3ccn(C)c(=O)c3)C[C@@H]2C1=O	879531966	NNZMMZLZIGRDRZ-PHIMTYICSA-N	275.308	-0.568	0	40	CBAB	
CN1C(=O)[C@H]2CN(c3ncc(F)cn3)C[C@@H]2C1=O	1888834595	TVWKPPYGGCRFSN-YUMQZZPRSA-N	250.233	-0.333	0	40	CBAB	
CN1CCN(C(=O)CCn2ccn3nccc3c2=O)CC1	1889119617	HBEHZGZVTQQAPJ-UHFFFAOYSA-N	289.339	-0.340	0	40	CBAB	
CNC(=O)CN1CCC[C@@H](NS(=O)(=O)C2CC2)C1	2086869146	YHTQRPILJCJPSV-SECBINFHSA-N	275.374	-0.721	0	40	CBAB	
N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O	4534014	YZQCXOFQZKCETR-VHSXEESVSA-N	280.280	-0.400	0	40	CBAB	endogenous,in-man
CCOC(=O)[C@@H]1ON2CCOC[C@H]2[C@@]1(O)C(F)(F)F	5796667	XUWAFGLVHKJGKP-ZKWXMUAHSA-N	285.218	-0.143	0	40	CBAB	
COc1ccccc1CCN[C@@H]1CS(=O)(=O)C[C@@H]1O	13728316	QDGHRFZMUJOVCH-NEPJUHHUSA-N	285.365	-0.015	0	40	CBAB	
Cn1nnc([C@@H](O)CN2C(=O)c3ccccc3C2=O)n1	16382695	HFCYQKQOGSBABF-VIFPVBQESA-N	273.252	-0.460	0	40	CBAB	
C[C@H](O)CN(CCN(C[C@@H](C)O)C[C@@H](C)O)C[C@@H](C)O	22583252	NSOXQYCFHDMMGV-SYQHCUMBSA-N	292.420	-0.886	0	40	CBAB	in-man
O=C(NCCN1CCOCC1)C(=O)Nc1ccccc1O	36365694	AJQQYSDXWUSORO-UHFFFAOYSA-N	293.323	-0.221	0	40	CBAB	
CN1CCC(N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)CC1	43735524	GTZSZTZSWUSZPY-OXIQGZBJSA-N	292.335	-0.053	0	40	CBAB	
OCCNCCCNCc1cnc(N2CCOCC2)nc1	62718487	YQOONELLQKXJHT-UHFFFAOYSA-N	295.387	-0.625	0	40	CBAB	
O=C(CN1CCC[C@@H](Cn2cncn2)C1)N1CCOCC1	69662766	GROITLAKVKTSGJ-CYBMUJFWSA-N	293.371	-0.151	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)NC[C@H](O)C2CC2)C[C@@H](C)O1	71304196	JMCSLDBWDSNHBH-NGZCFLSTSA-N	278.374	-0.299	0	40	CBAB	
Cc1n[nH]c([C@H]2CN(CCS(C)(=O)=O)CCO2)n1	78892363	ZUDQAGRAADIBCH-SECBINFHSA-N	274.346	-0.469	0	40	CBAB	
CC(=O)N1CCN([C@@H]2CCCC[C@@H](N)[C@H]2O)CC1	257269636	MQTBMUQOPBJUFE-JHJVBQTASA-N	255.362	-0.219	0	40	CBAB	
CN1CCN(C(=O)Cc2ccccc2F)C[C@H]1C(N)=O	257274825	NMUIBVWLCHSNNL-LBPRGKRZSA-N	279.315	-0.004	0	40	CBAB	
COC(CNC(=O)C(=O)N[C@H](C)c1ccncc1)OC	1889022021	MTFSGYGADYBOMD-SECBINFHSA-N	281.312	-0.006	0	40	CBAB	
CCOC(=O)[C@H]1ON2CCOC[C@H]2[C@@]1(O)C(F)(F)F	5796534	XUWAFGLVHKJGKP-OOZYFLPDSA-N	285.218	-0.143	0	40	CBAB	
CN(CC(=O)NCc1cccnc1)S(C)(=O)=O	22606438	BUOLCFVIYBLZBX-UHFFFAOYSA-N	257.315	-0.411	0	40	CBAB	
OC[C@@H]1O[C@@H](c2ccccc2)O[C@H]([C@H](O)CO)[C@@H]1O	35994578	UZTHQPNUYCELPZ-NZEXEKPDSA-N	270.281	-0.824	0	40	CBAB	
O=C1CN(C[C@H](O)COc2ccc(F)cc2)CCN1	40459134	LENZBQKAJVEOEE-NSHDSACASA-N	268.288	-0.003	0	40	CBAB	
CC(=O)N1CCCN(C(=O)[C@@H](C)n2cncn2)CC1	45223738	PHCMOCJRZBIILL-SNVBAGLBSA-N	265.317	-0.080	0	40	CBAB	
CNC(=O)NC(=O)COc1ccc(S(N)(=O)=O)cc1	48310311	RYUWAGKOBVAHMY-UHFFFAOYSA-N	287.297	-0.832	0	40	CBAB	
O=C(CN1CCNC(=O)C1)NCCc1cccs1	57799425	SESOJMLRUBVRSA-UHFFFAOYSA-N	267.354	-0.161	0	40	CBAB	
CC(C)(C(N)=O)N1CCN(C(=O)NC[C@@H]2CCCO2)CC1	79025975	PQSRPUHQZPPTGX-NSHDSACASA-N	298.387	-0.244	0	40	CBAB	
COC[C@@H]1CN(C(=O)c2ccnnc2)Cc2nnn(C)c21	96198508	XDZSTUSWTVVVBE-JTQLQIEISA-N	288.311	-0.009	0	40	CBAB	
C[C@H](NC(=N)O)C(=O)N1CC[C@@H](N(C)CCO)[C@H]1C	330724042	ZFEHTQWTGJFRRV-IVZWLZJFSA-N	272.349	-0.629	0	40	CBAB	
NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1	3498135	BTAMQBWMDYFWTE-UHFFFAOYSA-N	292.700	-0.371	0	40	CBAB	
Cn1c(=O)c2c(ncn2CN2CCCCC2)n(C)c1=O	4137102	PDJBQTXZAKKRHR-UHFFFAOYSA-N	277.328	-0.123	0	40	CBAB	biogenic
CCO[C@H]1O[C@@H]([C@@H]2COC(=S)O2)[C@@H](O)[C@H]1O	4933638	JTOXXBOMOXTNLX-RLMOJYMMSA-N	250.272	-0.830	0	40	CBAB	
CC(C)CN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C	11693091	JPJPBNCJIHWDOW-UHFFFAOYSA-N	277.328	-0.090	0	40	CBAB	
NC(=O)C1CCN(Cn2nc3ccccn3c2=O)CC1	13008185	QAODOYMGAYFRID-UHFFFAOYSA-N	275.312	-0.349	0	40	CBAB	
CN(C)C(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1	20493004	OAGWYMPQTYZNAC-SECBINFHSA-N	263.363	-0.407	0	40	CBAB	
CC(C)C[C@H](NS(C)(=O)=O)C(=O)N1CCOCC1	36106754	HWIPQGQXCMLVES-JTQLQIEISA-N	278.374	-0.191	0	40	CBAB	
O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[C@@H](O)CN1	40854050	GGSSAAREGWLGTG-NXEZZACHSA-N	264.281	-0.246	0	40	CBAB	
C[C@H](C(=O)NCCN1CCOCC1)n1cncn1	45169701	ZMRLACOPRWCHSQ-SNVBAGLBSA-N	253.306	-0.713	0	40	CBAB	
O=C1NC(=O)[C@@H]2[C@@H]3CC[C@@H]([C@@H]12)[C@H]1[C@H]2C(=O)NC(=O)[C@@H]2[C@H]31	104265961	ZHARRQVQVVYNTD-VCIUDBLISA-N	274.276	-0.950	0	40	CBAB	
O=C(NC[C@@H]1CC[C@@]2(CNCCOC2)O1)c1cnccn1	299850964	QUXYBMRYSRDPLL-FZMZJTMJSA-N	292.339	-0.256	0	40	CBAB	
CN(C)S(=O)(=O)NCCn1nc(C2CC2)ccc1=O	575619927	NFCRCLOBLODRPT-UHFFFAOYSA-N	286.357	-0.483	0	40	CBAB	
COCCNC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1	5352278	WPKDSANIFKNCIS-JTQLQIEISA-N	286.328	-0.449	0	40	CBAB	
CC[C@@H](C)NCC(=O)NCCNC(=O)CN[C@H](C)CC	6540808	LWTSIRLKGMVTDI-VXGBXAGGSA-N	286.420	-0.005	0	40	CBAB	
Cn1c(N)c(C(=O)COC(=O)C2CCC2)c(=O)n(C)c1=O	10809038	MCNUQWHEIWFTDI-UHFFFAOYSA-N	295.295	-0.808	0	40	CBAB	
CSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@H]1O	28542039	GXYLOXCSJFJFKA-LEIICMHDSA-N	298.324	-0.898	0	40	CBAB	biogenic,in-vitro
Nc1nc(SCC(=O)NC(=O)c2ccc[nH]2)n[nH]1	32809261	PJBDIMSMWDHUPN-UHFFFAOYSA-N	266.286	-0.236	0	40	CBAB	
O=C(Cn1cnc2ccccc2c1=O)Nc1nnn[nH]1	44521504	HIQIXOBIXPKTDZ-UHFFFAOYSA-N	271.240	-0.452	0	40	CBAB	
O=C(CN1CCNC(=O)C1)NCCc1ccc(F)cc1	58161315	IYZLBAQIWLOCQJ-UHFFFAOYSA-N	279.315	-0.084	0	40	CBAB	
CCOCCN1CCN(C(=O)CN2C(=O)CCC2=O)CC1	69558499	NYWKGAXOHKJPKM-UHFFFAOYSA-N	297.355	-0.684	0	40	CBAB	
Cn1cc(C(=O)NCc2cnc3n2CCNCC3)cn1	96197075	ISSAIFUEHHGYMF-UHFFFAOYSA-N	274.328	-0.308	0	40	CBAB	
O=C(O)[C@@H]1[C@@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)[C@H]2C=C[C@H]1C2	100001772	XIRXKFDSWCTJQG-HHKYUTTNSA-N	299.348	-0.187	0	40	CBAB	
COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CN)cc1	218071928	CGGWYKDEXDZBRG-GRYCIOLGSA-N	270.354	-0.138	0	40	CBAB	
Cn1cccc1C(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257216442	CUNSQBZKDRJZQP-YRGRVCCFSA-N	293.367	-0.021	0	40	CBAB	
O[C@@H]1[C@H](O)COC[C@H]1N1CCN(Cc2ccccn2)CC1	585291932	STPJUJFGTIZPLS-KFWWJZLASA-N	293.367	-0.680	0	40	CBAB	
CO[C@@H]1CNC[C@H]1NC(=O)CCc1cnn(C)c1C	1548448162	PAYZBVGYNIUQBE-VXGBXAGGSA-N	266.345	-0.236	0	40	CBAB	
NC(=O)CN1CCO[C@H](C(=O)N2CCCCC2)C1	1888834671	CDGFRMIWLMSOLL-JTQLQIEISA-N	255.318	-0.815	0	40	CBAB	
O=C(NC1CC1)[C@@H]1CN(c2ccc3nncn3n2)CCO1	1889091513	JCAPIBLSXYYFON-JTQLQIEISA-N	288.311	-0.392	0	40	CBAB	
COc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	57411	BCKDNMPYCIOBTA-RRKCRQDMSA-N	281.272	-0.942	0	40	CBAB	in-vitro
CCn1c(SCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C	408558	NEKRIEOMBICHFT-UHFFFAOYSA-N	298.324	-0.370	0	40	CBAB	
CC(=O)O[C@H]1[C@H](OC(C)=O)N(C(C)=O)CN1C(C)=O	3174248	RKHMZKDESOMZLE-QWRGUYRKSA-N	272.257	-0.567	0	40	CBAB	
O=C(O)Cn1c(=O)c(=O)n(CC(=O)O)c2ccccc21	4697946	QCSIVQKRCRJFBE-UHFFFAOYSA-N	278.220	-0.668	0	40	CBAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCCO	12547736	ZEQPGTYYNZGEGQ-UHFFFAOYSA-N	277.284	-0.633	0	40	CBAB	
O=c1[nH]c2ccc(S(=O)(=O)NCCO)cc2[nH]1	13522301	SZUDLWGVZVFJNW-UHFFFAOYSA-N	257.271	-0.873	0	40	CBAB	
Cc1cc(O)c2c(c1)C(=O)C1=C[C@H](O)[C@H](O)[C@H](O)[C@@H]1[C@@H]2O	14960108	XIPSQZAAFLSFAV-RDEFGAFOSA-N	292.287	-0.431	0	40	CBAB	
Cn1c(=O)n(CCN)c(=O)c2c3c(cnc21)C(=O)CCC3	19962362	NUVZISGILRRUKE-UHFFFAOYSA-N	288.307	-0.427	0	40	CBAB	
CONC(=O)CN1C(=O)NC2(CCCCC2)C1=O	25821982	DQSKJNMNRQUTRC-UHFFFAOYSA-N	255.274	-0.081	0	40	CBAB	
O[C@H](COCCN1CCOCC1)CN1CCOCC1	33404359	WBSKTCIHQANSCJ-ZDUSSCGKSA-N	274.361	-0.972	0	40	CBAB	
CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	34420517	RUSRQHXGPHZZNI-KKOKHZNYSA-N	290.268	-0.216	0	40	CBAB	in-vitro
CC(=O)CC(=O)NCc1ccc(S(N)(=O)=O)cc1	37790586	WOTSTHGXQPJSNS-UHFFFAOYSA-N	270.310	-0.071	0	40	CBAB	
NC(=O)CN1CCN(C(=O)N2CCCCC2)CC1	40487893	DNVULEKCSJRDTQ-UHFFFAOYSA-N	254.334	-0.305	0	40	CBAB	
C[C@@]1(C(=O)N2CCOCC2)CN(c2cnccn2)CCO1	72379465	LNCBXIBSDWQOKU-AWEZNQCLSA-N	292.339	-0.069	0	40	CBAB	
COCCNC(=O)N1CCN(C(=O)CN2CCCC2)CC1	78403041	QFSHGFJORATZSG-UHFFFAOYSA-N	298.387	-0.418	0	40	CBAB	
CCC(=O)OC[C@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@H]1O	104215190	LDGRMZBZTVVOOZ-ZJNJWXDTSA-N	299.279	-0.874	0	40	CBAB	
C[C@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)[C@@H](C)CO1	106049025	CBWSVGPMAFRUOM-UWVGGRQHSA-N	267.329	-0.307	0	40	CBAB	
CNC(=O)[C@@H]1CN(CC(=O)N2CCCC2)Cc2ccnn21	247963631	ROOVEDCSBWNUAJ-LBPRGKRZSA-N	291.355	-0.392	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN(Cc2cnn(C)c2)C1	257224446	FBWHYPATEXKKBV-GFCCVEGCSA-N	265.361	-0.470	0	40	CBAB	
O=C(O)CCC(=O)NC[C@]1(O)CCN(c2ncccn2)C1	257309021	TZFXQSOFIZYUDC-CYBMUJFWSA-N	294.311	-0.601	0	40	CBAB	
C[C@@H]1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	3999203	WOQRPBXJCRJRBC-KHIDNNIESA-N	283.280	-0.376	0	40	CBAB	
Cc1c(C(=O)O)sc2[nH]c(=O)n(CCN)c(=O)c12	6665308	HDRRVMGAISYAGI-UHFFFAOYSA-N	269.282	-0.283	0	40	CBAB	
O=C(C[C@@H](NCCO)C(=O)O)Nc1ccc(C(=O)O)cc1	16778892	NTCVUMHYBCEWFD-SNVBAGLBSA-N	296.279	-0.252	0	40	CBAB	
CC(=O)O[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H]1OC(C)=O	34235341	BGAWRLZKVIFLKK-GWOFURMSSA-N	276.241	-0.870	0	40	CBAB	
C[C@@H](Cn1ccnc1)NC(=O)C1=NN(C)C(=O)CC1	42513733	OPEPNSVXOXSTAJ-VIFPVBQESA-N	263.301	-0.004	0	40	CBAB	
CC(=O)N1CCCN(C(=O)[C@H](C)n2cncn2)CC1	45223734	PHCMOCJRZBIILL-JTQLQIEISA-N	265.317	-0.080	0	40	CBAB	
CS(=O)(=O)N1CC(C(=O)NCc2ccco2)C1	70817309	ZJKDHXDKQJFYQQ-UHFFFAOYSA-N	258.299	-0.213	0	40	CBAB	
C[C@]1(C(N)=O)CN(C(=O)CCCN2CCCC2)CCO1	72379839	OONQEJFTXRODCT-CQSZACIVSA-N	283.372	-0.035	0	40	CBAB	
CC[C@H]1C(=O)NCCN1C(=O)c1csc(CCN)n1	90954569	LNHGPZHBJKMISH-VIFPVBQESA-N	282.369	-0.005	0	40	CBAB	
O=C1CC[C@H](C(=O)N2CC[C@H](Oc3cnccn3)C2)N1	225791754	FMYXNKGGHBMUHK-VHSXEESVSA-N	276.296	-0.265	0	40	CBAB	
Cc1cnc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)cn1	257258880	KVWYVIKMSZBJKO-JTQLQIEISA-N	277.328	-0.726	0	40	CBAB	
Nc1ncn(C[C@@H](O)CO)c2nc(Br)nc1-2	241785	QZIKZBIVOAVHHZ-SCSAIBSYSA-N	288.105	-0.524	0	40	CBAB	biogenic
Cc1c(C(=O)Nc2cnn(C)c2C(N)=O)cnn1C	2779302	IGXDXHQDCUNCSN-UHFFFAOYSA-N	262.273	-0.187	0	40	CBAB	
COC(=O)Cc1cc(=O)[nH]c(S[C@@H]2CCOC2=O)n1	5117975	NFOGQJLGCXIWLT-SSDOTTSWSA-N	284.293	-0.107	0	40	CBAB	
OC[C@H]1O[C@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O	5975216	FPVKHBSQESCIEP-KDXUFGMBSA-N	268.273	-0.989	0	40	CBAB	
O=C(O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1	26467453	XPOFEAZYPJKPDS-JTQLQIEISA-N	298.320	-0.350	0	40	CBAB	
NC(=O)C(NC(=O)NCCCc1cccc(F)c1)C(N)=O	69127135	ANHOUPGAKHCTKL-UHFFFAOYSA-N	296.302	-0.603	0	40	CBAB	
C[C@H](NC[C@H]1CN(C)CCO1)C(=O)NCC(F)(F)F	69513786	LQTKATFPCLSJQL-IUCAKERBSA-N	283.294	-0.026	0	40	CBAB	
N[C@@H](C[C@@H](N)C(=O)O)C(=O)OCc1ccccc1	78166874	VPFJYXIVJGVZPA-ZJUUUORDSA-N	252.270	-0.141	0	40	CBAB	
Cc1ncsc1C(=O)N[C@@H]1CCC(=O)NC1=O	82270189	RUBPIBKRGGQQMT-ZCFIWIBFSA-N	253.283	-0.013	0	40	CBAB	
O=C1CN(Cc2nc3ccccc3[nH]c2=O)CCN1	97201105	UACGIINLFRUTRZ-UHFFFAOYSA-N	258.281	-0.145	0	40	CBAB	
CCn1c(=O)[nH]c2cc(C(=O)N[C@@H](C)CO)ccc2c1=O	97478170	UWYNJUDWHPDSOS-QMMMGPOBSA-N	291.307	-0.180	0	40	CBAB	
CN(C)C(=O)N[C@H]1[C@@H]2CN(C(=O)c3ccnnc3)C[C@@H]21	107253844	OFKKDZOIAKXGAN-URLYPYJESA-N	275.312	-0.182	0	40	CBAB	
CC(C)S(=O)(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1	257293391	QPGUAXZLZBWZDD-GHMZBOCLSA-N	262.375	-0.135	0	40	CBAB	
COCCNS(=O)(=O)c1ccc(OCC(N)=O)cc1	408593981	RCMSBLZPQQSONQ-UHFFFAOYSA-N	288.325	-0.525	0	40	CBAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)C3CCC3)C2)CN1C	575403153	DMQGEAAXCWTKDJ-NSHDSACASA-N	281.356	-0.556	0	40	CBAB	
C[C@]1(c2ccccc2)N=c2nc[nH]c2=C(C(N)=O)N1	1855278	PCDJXCHESPVGEH-CYBMUJFWSA-N	255.281	-0.901	0	40	CBAB	
N=C(N)NC(=N)N1CCN(C(=O)c2ccccc2)CC1	4789038	YRTBUCDNLLHKGU-UHFFFAOYSA-N	274.328	-0.138	0	40	CBAB	
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)C[C@@H]2O)c(=S)[nH]1	17417472	HXXLXUUYARXUGG-YZNMAWMESA-N	283.313	-0.288	0	40	CBAB	
C[C@H](NC(=O)CN1CSCC1=O)C(=O)N(C)C	46827305	SGTZVDDPNZMWJI-ZETCQYMHSA-N	259.331	-0.888	0	40	CBAB	
C[C@H](NS(=O)(=O)c1ccnc(N)c1)c1nn[nH]n1	50672623	RLKLYRMWBBSCDN-YFKPBYRVSA-N	269.290	-0.784	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)CS(=O)(=O)CC)CC1	69901763	XBRFMMOOCOSMKN-NSHDSACASA-N	292.401	-0.664	0	40	CBAB	
CSC[C@](C)(O)CNC(=O)C(=O)NC[C@H]1CCCO1	75157347	LKNKUNBYCYJREQ-BXKDBHETSA-N	290.385	-0.488	0	40	CBAB	
CS(=O)(=O)N1CCO[C@@H](c2cccc(CCN)n2)C1	257197733	HUSHXQGOJSHJLD-GFCCVEGCSA-N	285.369	-0.084	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)C2CCNCC2)C1	585182322	HFNKWUCGZJXLHS-LBPRGKRZSA-N	282.388	-0.878	0	40	CBAB	
O=C([C@H]1CN(Cc2cocn2)CCO1)N1CCOCC1	1889108416	CNMSPBWRQLUFJK-GFCCVEGCSA-N	281.312	-0.266	0	40	CBAB	
CCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1	85833	AJERMAPJGURCCC-UHFFFAOYSA-N	295.343	-0.057	0	40	CBAB	
Oc1c[n+](CCCCCC[n+]2cc(O)on2)no1	1685276	COUXKAGTXQOCAQ-UHFFFAOYSA-P	256.262	-0.091	0	40	CBAB	
O=C1c2ccccc2C(=O)N1c1c[nH]c(=O)[nH]c1=O	1764952	DQCXJNJOELHPGW-UHFFFAOYSA-N	257.205	-0.136	0	40	CBAB	
COC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	6667024	KTCKNHCDUKONFQ-DJLDLDEBSA-N	256.258	-0.860	0	40	CBAB	in-vitro
CS(=O)(=O)NC1CCN(c2ccc3nnnn3n2)CC1	8704436	KOWBNIWGHDCLNC-UHFFFAOYSA-N	297.344	-0.963	0	40	CBAB	
CNC(=O)NCCS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1	42309759	OOTRXHSSGXPBOB-IUCAKERBSA-N	279.362	-0.646	0	40	CBAB	
O=C(O)CN1C(=O)S[C@@H]([C@@H]2SC(=O)NC2=O)C1=O	65090473	ISBUDJYFBRDNEO-IMJSIDKUSA-N	290.278	-0.513	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2nccnc2C(=O)O)CC1	72402805	HKIINVNKEFWRTQ-UHFFFAOYSA-N	278.268	-0.521	0	40	CBAB	
CNC(=O)CN1CCOC[C@]2(CCCN(C(C)=O)C2)C1	96076390	YKCGQNFLCGIRBT-CQSZACIVSA-N	283.372	-0.307	0	40	CBAB	
CC(=O)c1cn(C[C@H]2CCOC2)c(=O)n(C)c1=O	195539131	SXGROAFWEAXEEL-SECBINFHSA-N	252.270	-0.214	0	40	CBAB	
Cc1cc(C(=O)NC[C@@H](O)Cn2ccccc2=O)no1	206888453	DDCRHGSJXBSALS-SNVBAGLBSA-N	277.280	-0.064	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)CN	218578909	DXPIRRZIEDDFJH-MXWKQRLJSA-N	258.318	-0.008	0	40	CBAB	
CN(CC(=O)N[C@@H]1CCn2nccc2C1)S(C)(=O)=O	244970285	HREKRQLBMXIHBU-SECBINFHSA-N	286.357	-0.795	0	40	CBAB	
CNC(=O)CN1CCO[C@H](c2cccc(N)n2)C1	257327671	XCFWSVPWBQZHLP-JTQLQIEISA-N	250.302	-0.217	0	40	CBAB	
CS(=O)(=O)NC[C@H]1CCC[C@H]1NC(=O)c1cnn[nH]1	333977618	DDWXGYSZAXIUNG-HTQZYQBOSA-N	287.345	-0.748	0	40	CBAB	
CS(=O)(=O)NCCn1nc(C2CC2)ccc1=O	575609256	SNIMFMWXMCEMKF-UHFFFAOYSA-N	257.315	-0.330	0	40	CBAB	
CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)c3cc[nH]c3)C[C@H]12	1565546268	XBQLHQRWHGXBEV-VHSXEESVSA-N	276.296	-0.070	0	40	CBAB	
CN1CCN(NC(=O)C(=O)NCc2ccc(F)cc2)CC1	9912084	GAMFQXYLNGLZNU-UHFFFAOYSA-N	294.330	-0.280	0	40	CBAB	
Cc1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)nn1C	27970928	PCFGGQNDFIYVTD-MRVPVSSYSA-N	257.315	-0.355	0	40	CBAB	
CC[C@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)CCO1	32804069	FXVBHNOLJXIDKO-NSHDSACASA-N	267.329	-0.305	0	40	CBAB	
O=C(O)CNC(=O)N1CCN(c2ccccn2)CC1	35321305	VQKHOTMBNFPRFK-UHFFFAOYSA-N	264.285	-0.002	0	40	CBAB	
CC(C)NC(=O)CN(C)CCN1C(=O)CCC1=O	40071613	GMRGXNCGOBRAIB-UHFFFAOYSA-N	255.318	-0.408	0	40	CBAB	
O=C(c1[nH]nc2c1CNCC2)N1CCC(O)CC1	42783805	NSGXIEROGHBONS-UHFFFAOYSA-N	250.302	-0.348	0	40	CBAB	
O=C(NCCNc1ccccn1)N[C@H]1CCS(=O)(=O)C1	47500482	NHRWMIYBIDEAAA-JTQLQIEISA-N	298.368	-0.020	0	40	CBAB	
CN1CC(=O)N(CC(=O)N[C@H]2CCc3nccn3C2)C1=O	72278568	ZRXHRRPAGMMKNQ-VIFPVBQESA-N	291.311	-0.792	0	40	CBAB	
CCn1cc(C(=O)N2CCO[C@@H](C(=O)O)C2)cn1	205673945	LZGGQYVSMYVVFS-SECBINFHSA-N	253.258	-0.171	0	40	CBAB	
CNC(=O)NC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	3604917	MQJNTIKLLSXLFM-HTQZYQBOSA-N	267.285	-0.383	0	40	CBAB	
NC(=O)C1CCN(C(=O)CN2CCOCC2)CC1	21763020	ZDWOXECBCSIKSJ-UHFFFAOYSA-N	255.318	-0.958	0	40	CBAB	
CCCC(=O)N(CC(=O)OC)[C@@H]1CCS(=O)(=O)C1	32641247	JPJCTZYHSKZRRC-SECBINFHSA-N	277.342	-0.025	0	40	CBAB	
C[C@@H](C(=O)N[C@H](C)CN1CCOCC1)n1cncn1	46890073	JBKDTDAMIDRDKI-MNOVXSKESA-N	267.333	-0.324	0	40	CBAB	
C[C@H](C(=O)N(C)Cc1cnn(C)c1)S(C)(=O)=O	47867546	ZSHMIEYTXRMKPQ-MRVPVSSYSA-N	259.331	-0.188	0	40	CBAB	
CN(C)S(=O)(=O)c1ccc(CN2CCNC(=O)C2)o1	48545799	MTNWUBVGSYQBSY-UHFFFAOYSA-N	287.341	-0.538	0	40	CBAB	
NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1COCCO1	65727027	PEJQOEDLFLXJRZ-VXGBXAGGSA-N	278.308	-0.385	0	40	CBAB	
NC1=NNC2(CCN(Cc3ccccc3)CC2)NN1	72415077	CNIVQVZRFRVHBE-UHFFFAOYSA-N	260.345	-0.094	0	40	CBAB	
CNS(=O)(=O)CC(=O)N1CCOc2ccccc21	83067579	QFJFSOVEBLHUBL-UHFFFAOYSA-N	270.310	-0.039	0	40	CBAB	
NC(=O)CN1CCN(C[C@@H](O)c2cccs2)CC1	85436933	LBIREKLCSYQHEN-SNVBAGLBSA-N	269.370	-0.116	0	40	CBAB	
O=C1CN(C(=O)[C@H]2CCCO2)CCN1C[C@H]1CO1	95097856	INCUPMFVYGSRSH-VHSXEESVSA-N	254.286	-0.765	0	40	CBAB	
O=C(Nc1cnn([C@@H]2CCOC2)c1)c1cc(=O)[nH]c(=O)[nH]1	96123176	FVKDGLJSMXMXIZ-MRVPVSSYSA-N	291.267	-0.527	0	40	CBAB	
CCS(=O)(=O)NC[C@H]1COCc2c(C)nnn2C1	96199361	JZJDRHJHOQCRHZ-SECBINFHSA-N	274.346	-0.328	0	40	CBAB	
Cn1c(=O)[nH]c(C(=O)O)c(CN2CCCC2)c1=O	222651356	WTFPWBDUAHWGAX-UHFFFAOYSA-N	253.258	-0.632	0	40	CBAB	
COc1ncccc1C(=O)N1CC(N2C(=O)CNC2=O)C1	244986291	JOJFRVFGHRRIEZ-UHFFFAOYSA-N	290.279	-0.534	0	40	CBAB	
NC(=O)C(=O)NCC1(N2CCSCC2)CCOCC1	1888888235	NGGBXOUIOZSPLQ-UHFFFAOYSA-N	287.385	-0.814	0	40	CBAB	
O=C(O)c1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	2115539	HLDUHCYBUVVDOT-ZNSHCXBVSA-N	269.253	-0.764	0	40	CBAB	
CS(=O)(=O)Nc1nc(CC(=O)NCCCO)cs1	8990572	TZGRCVNKQDUVGM-UHFFFAOYSA-N	293.370	-0.444	0	40	CBAB	
Cc1cccn2c(=O)c(C(=O)NCCO)c(O)nc12	9830111	RLWZAAKTGZQZKK-UHFFFAOYSA-N	263.253	-0.569	0	40	CBAB	
O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCNC1=O	12692299	JOTZPXKULSBSQF-RKDXNWHRSA-N	277.280	-0.511	0	40	CBAB	
COCCn1nc(C(=O)N2CCC[C@@H]2C(=O)O)ccc1=O	37435190	FTIMVQHBJVQRTK-SNVBAGLBSA-N	295.295	-0.421	0	40	CBAB	
COCC(=O)N1CCN([C@@H](C)C(=O)NC(C)C)CC1	47997527	IGLOOAFRXUTGKF-NSHDSACASA-N	271.361	-0.310	0	40	CBAB	
O=C(OC[C@@H]1CO1)[C@H]1C[C@@H]2O[C@@H]2C[C@@H]1C(=O)OC[C@@H]1CO1	113845716	ITZGNPZZAICLKA-SDONNHMOSA-N	298.291	-0.336	0	40	CBAB	
CCOC(=O)N(CCOCCO)[C@@H]1CCS(=O)(=O)C1	217355471	QOXWGGURXQKZPU-SNVBAGLBSA-N	295.357	-0.359	0	40	CBAB	
O=CN(CCCn1ccnc1)[C@@H]1CCS(=O)(=O)C1	217396837	YVIIQQLHYYLDDH-LLVKDONJSA-N	271.342	-0.081	0	40	CBAB	
NS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2O)cc1	217700982	ZYJLPEXOLYEPLV-UHFFFAOYSA-N	283.265	-0.077	0	40	CBAB	
O=C(c1c[nH]c(=O)[nH]1)N1CC[C@@H](Oc2cnccn2)C1	225794932	BEKCZXUFPKCKOD-MRVPVSSYSA-N	275.268	-0.214	0	40	CBAB	
CN1CCC[C@H]1c1nnc2n1CCN(CC(N)=O)C2	257261458	LHJWWBIGAOXGCC-VIFPVBQESA-N	264.333	-0.654	0	40	CBAB	
O=C1CO[C@H]2CCN(C(=O)C3CCOCC3)CC[C@@H]2N1	257292361	QLDGLBVEGSYESF-RYUDHWBXSA-N	282.340	-0.081	0	40	CBAB	
O=S(=O)(NCC[C@@H]1CNCc2ccnn21)C1CC1	585111976	GDNDMWMPBQZXKI-SNVBAGLBSA-N	270.358	-0.001	0	40	CBAB	
C[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O	537319	UKPILVIYNURLHS-LURJTMIESA-N	287.297	-0.071	0	40	CBAB	
COc1cc(-c2nnn(CC(N)=O)n2)cc(OC)c1OC	6668680	OLHUVKQCHBXHPM-UHFFFAOYSA-N	293.283	-0.149	0	40	CBAB	
COCCNC(=O)CNC(=O)C(=O)Nc1cccc(O)c1	40286511	ZBPQTCZRGRRDPI-UHFFFAOYSA-N	295.295	-0.791	0	40	CBAB	
COC[C@@H](C)NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12	45819636	FMFPHPCZLOBNSD-SECBINFHSA-N	299.352	-0.365	0	40	CBAB	
CCCCn1nnc(N2C[C@H](C(=O)OC)CC2=O)n1	45888021	DRONJFFFYTZQGC-MRVPVSSYSA-N	267.289	-0.001	0	40	CBAB	
C[C@H](C(=O)N1CCN(C)CC1)N1CCCNCC1	64875945	IZUFBPYAESHOOY-GFCCVEGCSA-N	254.378	-0.556	0	40	CBAB	
CN(C)C(=O)CN1CCC(NC(=O)[C@H]2CCCO2)CC1	68574093	ZVAUJBNKFHIJJL-GFCCVEGCSA-N	283.372	-0.166	0	40	CBAB	
O=C(NCCc1n[nH]c(=O)[nH]1)[C@H]1COc2ccccc21	75093026	CQXCCXFYLRYARP-VIFPVBQESA-N	274.280	-0.067	0	40	CBAB	
C[C@@H]1CN(C(=O)CN2C(=O)CN(C)C2=O)C[C@H]1N(C)C	76051660	QTIFNGFUJILFOR-NXEZZACHSA-N	282.344	-0.711	0	40	CBAB	
CNS(=O)(=O)c1ccc(C(=O)N2CC[C@H](N)C2)cc1	97019991	CPHITDQRLSYWSQ-JTQLQIEISA-N	283.353	-0.232	0	40	CBAB	
CCNS(=O)(=O)NCCN1CCN(CC)CC1	193990164	ARYNEXHABQLGTR-UHFFFAOYSA-N	264.395	-0.932	0	40	CBAB	
CN1Cc2cncn2[C@H](C(=O)N2CCOCC2)C1	248095183	XHPNKOLRALXQTG-NSHDSACASA-N	250.302	-0.272	0	40	CBAB	
CN1CCN(C(=O)Cn2cc(Cl)cn2)C[C@@H](C(N)=O)C1	257338861	YZEXQNSOHLAYEM-VIFPVBQESA-N	299.762	-0.588	0	40	CBAB	
CCCCC(=O)N1CC2(C1)CN(C)[C@H](C(=O)NC)CO2	575406245	WGXUHBCHXHLEFX-NSHDSACASA-N	283.372	-0.166	0	40	CBAB	
Cc1cnc(C(=O)N2CC[C@H](N3C(=O)CNC3=O)C2)cn1	585331698	SHLQXCNXLOPSKD-VIFPVBQESA-N	289.295	-0.449	0	40	CBAB	
O=C(O)[C@@H](O)[C@](O)(C(=O)O)c1ccc(F)c(F)c1	685936004	AHBTXTFRPVZTKH-XCBNKYQSSA-N	262.164	-0.318	0	40	CBAB	
O=C(N1CCOCC1)N1C[C@@H](O)[C@H](N2CCCC2)C1	1776001595	AJVUOOQQCQSZDW-VXGBXAGGSA-N	269.345	-0.421	0	40	CBAB	
CSc1nc2c(N)ncn(C[C@@H](O)CO)c-2n1	487540	CHEWBYGHRUTWOO-RXMQYKEDSA-N	255.303	-0.565	0	40	CBAB	
NCCCCNC(=O)c1ccc(S(N)(=O)=O)cc1	2047513	ZDYFRIZTYRFPJC-UHFFFAOYSA-N	271.342	-0.197	0	40	CBAB	in-vivo
NC(=O)C1CCN(C(=O)CSc2ncn[nH]2)CC1	6000528	SUNJUPJZNDFAAE-UHFFFAOYSA-N	269.330	-0.379	0	40	CBAB	
CC(C)n1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C	12232402	HLTYVVLWFWUBNK-UHFFFAOYSA-N	267.289	-0.592	0	40	CBAB	
COC(=O)[C@H](CC(=O)O)[C@@H](CC(=O)O)C(=O)OC	34305041	FKFVPINWMGATEI-PHDIDXHHSA-N	262.214	-0.486	0	40	CBAB	
COc1ccc(C(=O)NCCNS(C)(=O)=O)c(O)c1	35207787	MWDSPGLPQJPLNH-UHFFFAOYSA-N	288.325	-0.320	0	40	CBAB	
O=C1CN(C(=O)C2(n3cnnn3)CCCCC2)CCN1	36354898	CSSPPBMCLKOKJM-UHFFFAOYSA-N	278.316	-0.709	0	40	CBAB	
CCNC(=O)CNC(=O)CCNC(=O)[C@@H]1C[C@@H]1C	40088824	GDBBSULYCDRRFE-DTWKUNHWSA-N	255.318	-0.599	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H](NC(=O)c2csnn2)C1	49318869	HADANGJTGZMPTK-SSDOTTSWSA-N	290.370	-0.308	0	40	CBAB	
CCN(CC)C(=O)N1CCN([C@@H](C)C(N)=O)CC1	58341668	IYBDQGZXHWCIIS-JTQLQIEISA-N	256.350	-0.060	0	40	CBAB	
COCCN1CCN(CCS(C)(=O)=O)C[C@@H]1C	69737525	GFKVROGYUZMUIT-NSHDSACASA-N	264.391	-0.317	0	40	CBAB	
Cc1cccc(N2CCN3C(=O)C(=O)NC[C@@H]3C2)n1	97163358	WNIILOIBNJITBD-SNVBAGLBSA-N	260.297	-0.463	0	40	CBAB	
CC[C@@H](C(N)=O)N1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	104185707	ZMWIVROQPYKYLC-LJASKYJCSA-N	252.270	-0.587	0	40	CBAB	
O=C(CCn1cnnn1)N1CC[C@](O)(CN2CCCC2)C1	257299606	RQTMXZQZHUJJAD-ZDUSSCGKSA-N	294.359	-0.878	0	40	CBAB	
CN(C)C[C@@]1(O)CCN(C(=O)c2cnn3cccnc23)C1	257311520	UJWWQRMQIGDBOM-AWEZNQCLSA-N	289.339	-0.132	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)c2cnn3cccnc23)C[C@H]1O	257313894	UUPBXJAKTHDSDA-GHMZBOCLSA-N	289.295	-0.949	0	40	CBAB	
CCOCC(=O)N1CCC(N2CC(=O)N(C)C2=O)CC1	823316640	CTUFMFHTBYVIIC-UHFFFAOYSA-N	283.328	-0.092	0	40	CBAB	
CC(C)[C@H](NC(=O)C1(NC(=O)CN)CCCC1)C(=O)O	2036465	FQPVPJQGAAPMDX-JTQLQIEISA-N	285.344	-0.401	0	40	CBAB	
CC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(N)=O	4902333	HAUIOEUWKQAETB-LLVKDONJSA-N	263.297	-0.665	0	40	CBAB	
CC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C	37866058	PTOWXMHTSBVDEV-UHFFFAOYSA-N	251.290	-0.209	0	40	CBAB	
CC(C)N(CC(=O)O)C(=O)CN1C(=O)NC(C)(C)C1=O	37994180	IEBROLBBUSNRLO-UHFFFAOYSA-N	285.300	-0.362	0	40	CBAB	
O=C(CCn1cncn1)N[C@@H]1CCCCNC1=O	42479908	YSJUZPZTFBLVQM-SECBINFHSA-N	251.290	-0.547	0	40	CBAB	
CN(CC(=O)NC1CC1)S(=O)(=O)c1cccnc1	46900412	NBSNQYAPTPPWMX-UHFFFAOYSA-N	269.326	-0.019	0	40	CBAB	
O=C(NCCCN1CCOCC1)c1ccc(O)nn1	47465807	NYIZWSZNFXLERZ-UHFFFAOYSA-N	266.301	-0.366	0	40	CBAB	
CC(=O)N1CCC[C@H](C(=O)N[C@H]2CCS(=O)(=O)C2)C1	52603543	BPZRNNVBIJLYLE-QWRGUYRKSA-N	288.369	-0.452	0	40	CBAB	
CN1C[C@@]2(COCCN(C(=O)c3ccco3)C2)OCC1=O	96241194	PKETXWFSCFOZGC-CQSZACIVSA-N	294.307	-0.021	0	40	CBAB	
O=C(CC[C@@H]1NC(=O)NC1=O)NCC[C@H]1CCCO1	97637174	VLSBCQVAMBTSEY-BDAKNGLRSA-N	269.301	-0.340	0	40	CBAB	
O=C1C[C@H](N(C(=O)C[C@@H]2CCCO2)C2CC2)C(=O)N1	104110890	ZGWCKHCLHSOQBU-UWVGGRQHSA-N	266.297	-0.038	0	40	CBAB	
Cc1cnc(C(=O)N[C@]23C[C@@H]2CN(S(C)(=O)=O)C3)cn1	106906480	LEBCAZFEDFACRQ-SKDRFNHKSA-N	296.352	-0.451	0	40	CBAB	
CN(C)S(=O)(=O)N[C@@H](CO)C[C@H](O)C(C)(C)C	225453094	STVGQQPYPPOXNY-BDAKNGLRSA-N	268.379	-0.460	0	40	CBAB	
Cc1cc(C(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)c(C)[nH]1	643585171	OLYCJHLPEVFFOI-MXWKQRLJSA-N	254.286	-0.518	0	40	CBAB	
COC[C@@H]1O[C@H](n2cc(C)c(=O)n(C)c2=O)C[C@@H]1OC	1757063	XUYFDMFCAKVUOO-DCAQKATOSA-N	284.312	-0.196	0	40	CBAB	
CC(C)[C@H](NC(=O)[C@@H]1CSC(C)(C)N1C=O)C(N)=O	1761414	BQJXZVUGNOVSRC-IUCAKERBSA-N	287.385	-0.078	0	40	CBAB	
Cc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	3999101	SCLFETMCMRCGEO-CLPYTZEMSA-N	269.297	-0.793	0	40	CBAB	
COC(CNC(=O)c1c(O)nc2sccn2c1=O)OC	16689993	SLUSISXXYSWYOT-UHFFFAOYSA-N	299.308	-0.190	0	40	CBAB	
CC(=O)NCCCNC(=O)c1ccc(-n2cnnn2)cc1	31240660	ILLXVEHFDNBWQC-UHFFFAOYSA-N	288.311	-0.082	0	40	CBAB	
O=C1CNC(=O)N1CCn1nnn(-c2cccs2)c1=O	31793965	SVWBIVQVKAQJRB-UHFFFAOYSA-N	294.296	-0.958	0	40	CBAB	
Cc1noc(C2CN(S(=O)(=O)c3cn(C)cn3)C2)n1	72386233	JXPJSSPYTHZCBL-UHFFFAOYSA-N	283.313	-0.100	0	40	CBAB	
Cn1c(COC(=O)C2CCC2)cc(=O)n(C)c1=O	95469954	PVDSCXVPCSAANZ-UHFFFAOYSA-N	252.270	-0.073	0	40	CBAB	
Cc1cccc(N2CCN3C(=O)C(=O)NC[C@H]3C2)n1	97163359	WNIILOIBNJITBD-JTQLQIEISA-N	260.297	-0.463	0	40	CBAB	
COC(=O)CN1CCN(C(=O)c2cc(C)nn2C)CC1	97165707	WBPKEJHMMMQDGN-UHFFFAOYSA-N	280.328	-0.341	0	40	CBAB	
CN1CCN(C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	102234070	SLKUSNFTDNBOIZ-NAKRPEOUSA-N	266.297	-0.585	0	40	CBAB	
O=C(O)COCCOCCOCCOCCNC(=O)O	215760861	ZCFAYNLMSCTOGU-UHFFFAOYSA-N	295.288	-0.595	0	40	CBAB	
CCNS(=O)(=O)CCn1cccc(C(=O)O)c1=O	225792042	YDDKZFANEAWJAH-UHFFFAOYSA-N	274.298	-0.514	0	40	CBAB	
O=c1/c(=C/Nc2nnc(S)s2)sc2ncnn12	256055363	DKPMXOCJIIGYAB-IWQZZHSRSA-N	284.351	-0.140	0	40	CBAB	
COCCC(=O)N1CCN(C)[C@H](C(=O)N(C)C)C1	257213865	CJJXAXKYUCMCPJ-JTQLQIEISA-N	257.334	-0.746	0	40	CBAB	
O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)c1ccon1	257298022	RJUGOTFBFGXFHM-YUSALJHKSA-N	281.312	-0.372	0	40	CBAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1ncc[nH]1	585288381	YLJCIZVUAPVJMM-BBBLOLIVSA-N	269.301	-0.090	0	40	CBAB	
O=C1COC[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]2N1	1565521784	ADLXRNYZPHPLRI-WPRPVWTQSA-N	266.276	-0.043	0	40	CBAB	
C[C@@]1(c2ccc(OCC(N)=O)cc2)NC(=O)NC1=O	3299641	YKICIRUWCMLSIO-LBPRGKRZSA-N	263.253	-0.395	0	40	CBAB	
CC(C)[C@@H](N)C(=O)NCCNC(=O)[C@H](N)C(C)C	6616838	DWFQYBHBQWQYKB-NXEZZACHSA-N	258.366	-0.815	0	40	CBAB	
Cn1c(CN2C(=O)c3ccccc3C2=O)cc(=O)n(C)c1=O	11148537	ISBDCYZUFZDPPR-UHFFFAOYSA-N	299.286	-0.120	0	40	CBAB	
CC[C@H](C)NCC(=O)NCCNC(=O)CN[C@H](C)CC	14359424	LWTSIRLKGMVTDI-TXEJJXNPSA-N	286.420	-0.005	0	40	CBAB	
CN(CCC(=O)O)C(=O)[C@@H]1CCCN1S(C)(=O)=O	37931964	JUTMTTDWZJBGAT-QMMMGPOBSA-N	278.330	-0.657	0	40	CBAB	
CN1C[C@H](C(=O)NCCCn2ccnc2)CC1=O	46116097	WYOYFTKMAUCWRL-SNVBAGLBSA-N	250.302	-0.132	0	40	CBAB	
C[C@H](Cn1cccn1)NC(=O)[C@@H]1CCC(=O)NC1	48127279	QKAYFSUFMKAXJT-NXEZZACHSA-N	250.302	-0.086	0	40	CBAB	
CNC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)CN	72388577	LOBXDUNOCFLRRG-QMMMGPOBSA-N	251.290	-0.609	0	40	CBAB	
CNC(=O)[C@H]1CNCCN1C(=O)Cc1ccccc1OC	89084892	ZOIKZHDERFZSCG-GFCCVEGCSA-N	291.351	-0.216	0	40	CBAB	
CNC(=O)C[C@@H]1C[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2O1	96220042	NHLFYFRPNWTIPI-ATZCPNFKSA-N	288.369	-0.296	0	40	CBAB	
CC[C@H]1CN(CC(=O)NC(N)=O)CCN1CCOC	105835923	FSFNHIGOHWTNSZ-JTQLQIEISA-N	272.349	-0.776	0	40	CBAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)c3ccncn3)C[C@@H]21	257264858	LWGVGKLQUSZMQG-WDEREUQCSA-N	276.296	-0.452	0	40	CBAB	
O=C(NC[C@H]1CC[C@]2(CNCCOC2)O1)c1cnccn1	503849329	QUXYBMRYSRDPLL-BXUZGUMPSA-N	292.339	-0.256	0	40	CBAB	
Cc1cc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)no1	575423536	GGDDQRSQGQSOSG-NKWVEPMBSA-N	257.271	-0.322	0	40	CBAB	
O=C1COC[C@H]2CN(c3ncc(F)cn3)CC[C@@H]2N1	1565521781	ADLXRNYZPHPLRI-SCZZXKLOSA-N	266.276	-0.043	0	40	CBAB	
CCCCNC(=O)[C@@]12NC=NN=C1N(C)C(=O)N2C	2115159	QLGGUVFQJMCPDT-LLVKDONJSA-N	266.305	-0.459	0	40	CBAB	biogenic
Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)cn1	2732110	LZAOQDXYLIICDX-MRVPVSSYSA-N	273.314	-0.095	0	40	CBAB	
COc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)C[C@@H]1O	4946350	LLXXIZMLFMKOKI-KORWRZNCSA-N	281.272	-0.942	0	40	CBAB	
COCCN(C(C)=O)[C@H](CC(=O)OC)C(=O)OC	11667527	IOODETPBTKPHGO-SECBINFHSA-N	261.274	-0.414	0	40	CBAB	
COC(=O)CNC(=O)c1cnc2sccn2c1=O	35165156	PLKGLXBFDDNJFN-UHFFFAOYSA-N	267.266	-0.341	0	40	CBAB	
COCCNC(=O)C(=O)NCCn1ccnc1C	38719603	IFKOTEOBBWFSHS-UHFFFAOYSA-N	254.290	-0.930	0	40	CBAB	
CC1CCN(CCNC(=O)[C@H]2C[C@@H](O)CN2)CC1	40772635	BRVNFWKFGGCHJQ-VXGBXAGGSA-N	255.362	-0.443	0	40	CBAB	
CSCC(=O)N1CCC[C@H](NS(C)(=O)=O)C1	42772910	OEEAOAMIZACYSW-QMMMGPOBSA-N	266.388	-0.110	0	40	CBAB	
C[C@@H]1CN(C(=O)CN(C)S(C)(=O)=O)[C@H](C)CO1	46214252	KOAZLKMMDHLHJY-RKDXNWHRSA-N	264.347	-0.486	0	40	CBAB	
Cn1c2c(c(=O)n(C)c1=O)CN(Cc1cccnc1)CN2	54177465	ACAWXHXLLZRHOV-UHFFFAOYSA-N	287.323	-0.136	0	40	CBAB	
Cn1cc(N2C[C@@H]3CN(C(=O)CCO)C[C@@H]3C2=O)cn1	96245384	GJVQCBPNCJCPIT-ONGXEEELSA-N	278.312	-0.776	0	40	CBAB	
Cc1cn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=S)[nH]c1=O	197538290	PISWNSOQFZRVJK-PRJMDXOYSA-N	258.299	-0.145	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2ccnn2C)CCO1	257276045	NSDMBTJAEFEWED-GFCCVEGCSA-N	266.301	-0.603	0	40	CBAB	
CC(C)(C)OC(=O)N1CC2(C1)CS(=O)(=O)C[C@@H]2N	258830545	HJKXBWRMXXDERA-QMMMGPOBSA-N	276.358	-0.021	0	40	CBAB	
CC(C)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	604381448	VKJAWYZKLIZNFQ-RMPHRYRLSA-N	264.318	-0.761	0	40	CBAB	biogenic,in-vitro
C1CN(c2nc3nonc3nc2N2CCOCC2)CCO1	550164	ZXDUQBKBGGOCRZ-UHFFFAOYSA-N	292.299	-0.314	0	40	CBAB	
CCO/C=C1\C(=O)N(C)c2c1c(=O)n(C)c(=O)n2C	1556741	WKGYXWMRCSRAFJ-SREVYHEPSA-N	265.269	-0.562	0	40	CBAB	
C[C@@H]1O[C@H](NCCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	5730036	WEASWRDFMRNHED-RBQFQAMWSA-N	267.325	-0.354	0	40	CBAB	
O=C(C1CC1)N1CCN(C(=O)[C@@H]2CCCN2)CC1	19677377	QKFCMBOGBWHNGQ-NSHDSACASA-N	251.330	-0.181	0	40	CBAB	
CC[C@H]1CN(C(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)CCO1	30852024	VUSIUSUQXIUSFH-JTQLQIEISA-N	295.339	-0.058	0	40	CBAB	
CS(=O)(=O)NC1CCN(CC(=O)NC2CC2)CC1	32865299	YLNUIVHMEKRSSY-UHFFFAOYSA-N	275.374	-0.721	0	40	CBAB	
O=C(NCc1ccc2c(c1)OCCO2)[C@@H]1C[C@H](O)CN1	40805470	HQEYAMQZEMVPIW-QWRGUYRKSA-N	278.308	-0.203	0	40	CBAB	
O=C(N[C@H]1CCc2nccn2C1)[C@@H]1COCCO1	65463200	HNWKPEJHBOMEBY-UWVGGRQHSA-N	251.286	-0.271	0	40	CBAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)N1CCC(O)CC1	89819383	JWLQUWWKGLAROV-SECBINFHSA-N	276.358	-0.413	0	40	CBAB	
Cn1cc(C(=O)NC[C@H]2CCS(=O)(=O)C2)ccc1=O	95954203	OBPNAOJBDIPINY-SECBINFHSA-N	284.337	-0.450	0	40	CBAB	
O=C(N[C@H]1CCc2nccn2C1)[C@H]1CCS(=O)(=O)C1	97197492	RAOAYTUNMHNJFH-UWVGGRQHSA-N	283.353	-0.251	0	40	CBAB	
CN(C)C(=O)[C@@H]1CN(C(=O)c2ccnn2C)CCN1C	257224950	FEBQUOQYXMOPEQ-NSHDSACASA-N	279.344	-0.736	0	40	CBAB	
Cn1c2c(c(=O)n(C)c1=O)C[C@]1(CCCNCC1)O2	257294419	QUARYQKASUOIDP-CYBMUJFWSA-N	265.313	-0.469	0	40	CBAB	
COCC(=O)N1CC[C@H]2OCCN(CCN(C)C)[C@@H]2CC1	2055746285	KCMQHCXJPBEPHA-ZIAGYGMSSA-N	299.415	-0.114	0	40	CBAB	
CCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)CO	3843093	IZQLWYVNJTUXNP-PRJMDXOYSA-N	256.389	-0.106	0	40	CBAB	
COC(=O)CNC(=O)[C@@H](CCSC)NC(C)=O	4902338	AZLAXWRZVKQBEA-MRVPVSSYSA-N	262.331	-0.467	0	40	CBAB	
O=C(CN1C(=O)CSC1=O)CN1C(=O)CSC1=O	4953449	HJKYMPLTTTYRMF-UHFFFAOYSA-N	288.306	-0.054	0	40	CBAB	
C[C@H](OC(=O)c1nccnc1N)C(=O)NC1CC1	5040477	RFGDKGSJHILFPA-LURJTMIESA-N	250.258	-0.117	0	40	CBAB	
CCOC(=O)[C@H]1C[C@H](O)[C@H](C(=O)OCC)C[C@@H]1O	17325573	LIDAQHTYHFTVGI-JXUBOQSCSA-N	260.286	-0.139	0	40	CBAB	in-vitro
CS(=O)(=O)N1CCCN(C(=O)c2nccnc2N)CC1	24780122	VZRSNXFJZXDXPB-UHFFFAOYSA-N	299.356	-0.834	0	40	CBAB	
COCCCNC(=O)CN1CCC[C@H](C(N)=O)C1	32773847	IERHEMVRVXLCIA-JTQLQIEISA-N	257.334	-0.664	0	40	CBAB	
CCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)[C@@H]1CCS(=O)(=O)C1	37652816	DGKGSOPKJPITIL-HLTSFMKQSA-N	275.326	-0.257	0	40	CBAB	
CNC(=O)CNS(=O)(=O)c1ccc(OC)c(OC)c1	46171815	JSYKOPUYQVFDTM-UHFFFAOYSA-N	288.325	-0.272	0	40	CBAB	
CS(=O)(=O)NCCC(=O)N1CCSCC1	49097665	CSQGHQKYYIKIKY-UHFFFAOYSA-N	252.361	-0.499	0	40	CBAB	
NC(=O)CN1CCC[C@@H]1C(=O)NCC(F)(F)F	49332503	LTQLLDXWYVGIEW-ZCFIWIBFSA-N	253.224	-0.385	0	40	CBAB	
Cc1nnc2n1C[C@H](NC(=O)[C@H]1COCCO1)CC2	65467443	JCBIMRSWGUEWGL-NXEZZACHSA-N	266.301	-0.567	0	40	CBAB	
CCC(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C	73048977	XDNPPEVSLLRXSL-UHFFFAOYSA-N	262.269	-0.019	0	40	CBAB	
COc1nn(C)cc1C(=O)N1CCN(C[C@H](C)O)CC1	85436817	FUOWJYBVPUXFHI-JTQLQIEISA-N	282.344	-0.433	0	40	CBAB	
Cn1c(C(F)(F)F)nn(CC(=O)NC2CC2)c1=O	85470740	CIGIJRITPSEEGU-UHFFFAOYSA-N	264.207	-0.121	0	40	CBAB	
CCOC(=O)CNC(=O)c1cc2n(n1)CCCO2	90626579	UPPJHKFDBDXWGB-UHFFFAOYSA-N	253.258	-0.042	0	40	CBAB	
COCCNC(=O)C[C@H]1N[C@H]2CCCC[C@H]2NC1=O	95117684	WUYOPHOHVBKNHH-HBNTYKKESA-N	269.345	-0.462	0	40	CBAB	
CNC(=O)C[C@H]1C[C@H]2CN(C(=O)N(C)C)C[C@H]2O1	96218088	ILISQQCIKWVFMO-IVZWLZJFSA-N	255.318	-0.107	0	40	CBAB	
CCNS(=O)(=O)c1nnc(NC(C)=O)s1	224958913	KJBMLRORONTFMH-UHFFFAOYSA-N	250.305	-0.205	0	40	CBAB	
CNC(=O)[C@@H]1CN(Cc2cnn(C)c2)CCN1C	257262917	LNPXJZQLZLIHQR-NSHDSACASA-N	251.334	-0.718	0	40	CBAB	
O=C(NCc1ccccc1)C(=O)NC[C@]1(O)CCOC1	390829052	CNFNISRVXCIZCA-CQSZACIVSA-N	278.308	-0.430	0	40	CBAB	
O=C(NCc1ncccc1O)[C@H]1CN2CCCN1CC2	684350969	ZWHXVYCHOVOWKV-GFCCVEGCSA-N	276.340	-0.207	0	40	CBAB	
O=C([C@H]1CCOC1)N1CCN(c2ncc(F)cn2)C(=O)C1	1775965617	GOFLDENLAZKTAV-VIFPVBQESA-N	294.286	-0.173	0	40	CBAB	
CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)CC3(O)CCC3)C[C@H]12	2056214982	OVNLYTYBUVQFPK-VHSXEESVSA-N	295.339	-0.407	0	40	CBAB	
Nc1nonc1NC(=O)CO[C@H]1CN2CCC1CC2	53409	SUCIGGNKFQOJQC-QMMMGPOBSA-N	267.289	-0.299	0	40	CBAB	
COCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)OC)[C@@H]3C1=O	12467208	AWCFTIJKBYRZJA-ZHSDAYTOSA-N	281.308	-0.022	0	40	CBAB	
NC(=O)COC(=O)c1cccnc1N1CCOCC1	23623899	SSGNEKJYORDQRX-UHFFFAOYSA-N	265.269	-0.440	0	40	CBAB	
CCOC(=O)N1CCN([C@H](C)C(=O)NC(N)=O)CC1	23698666	SGLRWDZTAPJBRO-MRVPVSSYSA-N	272.305	-0.656	0	40	CBAB	
O=C(CNC(=O)c1ccc(=O)[nH]c1)NCc1ccccn1	42384805	MNVCUCCRSMBNRT-UHFFFAOYSA-N	286.291	-0.184	0	40	CBAB	
CN(Cc1ccncc1)C(=O)Cn1ccc(=O)[nH]c1=O	46044989	NLDKZKHIRREHCO-UHFFFAOYSA-N	274.280	-0.410	0	40	CBAB	
COc1nc2ccccc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	50538526	TYFJOALIWJLQCO-IRCOFANPSA-N	280.280	-0.344	0	40	CBAB	
Cc1n[nH]c(C)c1CN1CCN2CCNC(=O)[C@@H]2C1	67434727	JWVIJHFKTQAXEM-LBPRGKRZSA-N	263.345	-0.357	0	40	CBAB	
COC(=O)[C@@H](C)N1CCN(C(=O)c2cnccn2)CC1	69439737	VBUUJZCVBNRRFR-SNVBAGLBSA-N	278.312	-0.204	0	40	CBAB	
Cc1ccn(CCC(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)n1	257308818	TYFNTLJQGRNKCR-CKYFFXLPSA-N	253.302	-0.418	0	40	CBAB	
CO[C@H]1C[C@@H]2CN(S(=O)(=O)N3CCOCC3)C[C@@H]2C1	1848356271	CCUABRUMZSEERX-GDNZZTSVSA-N	290.385	-0.080	0	40	CBAB	
COc1ccc2c(c1)O[C@]1(O)NC(=O)NC(=O)C1=C2	141523	PJSPKBOXWINKGO-LBPRGKRZSA-N	262.221	-0.044	0	40	CBAB	
CSc1nnnn1CCn1nnnc1SC	1004713	DIOGQVYISAYCSI-UHFFFAOYSA-N	258.336	-0.196	0	40	CBAB	
CCNC(=O)COC(=O)c1ccc(-n2cnnn2)cc1	3451023	PFFZOHSCZUEEAR-UHFFFAOYSA-N	275.268	-0.045	0	40	CBAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NN1CCOCC1	5382637	RSYQDTZLLQSHGK-KATARQTJSA-N	268.269	-0.996	0	40	CBAB	
COCCn1c(=O)n(CC(N)=O)c2cccnc21	12117502	UAMUXBWRBHOLSO-UHFFFAOYSA-N	250.258	-0.670	0	40	CBAB	
COC[C@H](C)NC(=O)CN1CCC2(CC1)OCCO2	26934383	DBZASWSSQYRMIF-NSHDSACASA-N	272.345	-0.024	0	40	CBAB	
NS(=O)(=O)N1CCC(C(=O)NCC(F)(F)F)CC1	32979335	WVXXEKGGVDHCOX-UHFFFAOYSA-N	289.279	-0.420	0	40	CBAB	
O=C(Cn1nc2ccccn2c1=O)N1CCOCC1	43075455	AHDMZLNRGWVWTF-UHFFFAOYSA-N	262.269	-0.645	0	40	CBAB	
CN(Cc1cnn(C)c1)C(=O)[C@H]1CCC(=O)NC1	47866979	IPMRCNACTAFKMI-JTQLQIEISA-N	250.302	-0.095	0	40	CBAB	
O=C1CN(C(=O)Nc2ccc(-n3cncn3)nc2)CCN1	48134355	XUGIFCBAXMTATE-UHFFFAOYSA-N	287.283	-0.374	0	40	CBAB	
O[C@H](CN[C@@H]1CCc2ncnn2C1)COC[C@@H]1CCCO1	71876940	PZOFKXSXYCDPAE-UPJWGTAASA-N	296.371	-0.261	0	40	CBAB	
Cc1nc([C@@H]2CN(C(=O)CO)CCO2)cc(N(C)C)n1	72387693	JJTHOSJPTJSPRE-NSHDSACASA-N	280.328	-0.257	0	40	CBAB	
COc1nn(C)cc1C(=O)N1CCOC[C@H]1CO	85469627	SYYHVXOQYCJEEP-MRVPVSSYSA-N	255.274	-0.738	0	40	CBAB	
COC[C@H]1CN(C(=O)c2ccnnc2)Cc2nnn(C)c21	96198507	XDZSTUSWTVVVBE-SNVBAGLBSA-N	288.311	-0.009	0	40	CBAB	
CCOC(=O)CN1CCN(C(=O)CN2CCOCC2)CC1	105522217	GXHFOHVLZZHJOM-UHFFFAOYSA-N	299.371	-0.974	0	40	CBAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CN	218145128	JCOHYBPQAGZKPP-UPJWGTAASA-N	298.364	-0.028	0	40	CBAB	
COCCC(=O)NCc1nnc2c(OC)nccn12	245108452	SXSYWAUDZPRRIG-UHFFFAOYSA-N	265.273	-0.214	0	40	CBAB	
O=C1CO[C@@H]2CCN(C(=O)CCCn3cncn3)C[C@@H]2N1	257235443	GXWDBSJDCHSKGL-WDEREUQCSA-N	293.327	-0.826	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)CCn2nccc2C)CCN1C	257284354	PCIVVHUOFYYJLJ-GFCCVEGCSA-N	293.371	-0.530	0	40	CBAB	
N[C@@H]1C[C@@H](O)CN(C(=O)CC2CCOCC2)C[C@H]1O	257324894	WQQQWBDEHGFAPL-IJLUTSLNSA-N	272.345	-0.916	0	40	CBAB	
CNC(=O)CC[C@@]1(O)CCCN(C(=O)Cn2cccn2)C1	585276132	MIUBGMQBFHMVOQ-AWEZNQCLSA-N	294.355	-0.237	0	40	CBAB	
COc1ccnc(N2CC[C@@H](N(C)S(C)(=O)=O)C2)n1	1888849753	FDPHCBGUZPEDDE-SECBINFHSA-N	286.357	-0.045	0	40	CBAB	
CN([C@@H]1CCN(c2ncnc3n[nH]cc23)C1)S(C)(=O)=O	1888857113	ONMHHBZMMZOSSS-MRVPVSSYSA-N	296.356	-0.177	0	40	CBAB	
Nc1c(C(=O)NCCO)nnn1Cc1ccccc1	2088051	CUSDAMKGXYMJNC-UHFFFAOYSA-N	261.285	-0.369	0	40	CBAB	
O=C([C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H](n2cncn2)C1	72272194	FEVDPGMJABPQJK-GHMZBOCLSA-N	298.368	-0.124	0	40	CBAB	
CC(=O)N1CCC(C(=O)N[C@@H]2CCC(=O)NC2=O)CC1	89753815	CNJDPYXLQITVPD-SNVBAGLBSA-N	281.312	-0.834	0	40	CBAB	
COC(=O)CCN1CCN(CC(=O)OC)[C@@H](C)C1	95461577	MXIVQVKQEYNPPL-JTQLQIEISA-N	258.318	-0.271	0	40	CBAB	
O=C(NC[C@H]1CNCc2nccn2C1)c1cnccn1	96059200	BNCGNGFKUVDLCZ-SNVBAGLBSA-N	272.312	-0.178	0	40	CBAB	
O=C(NC[C@@H]1CC[C@@H]2NCCO[C@H]12)c1ccnnc1	96250364	ZKNPCGIHNFWAOZ-ZMLRMANQSA-N	262.313	-0.027	0	40	CBAB	
C[C@@H]1CCCCN1C(=O)CS(=O)(=O)CC(=O)O	96509663	NPTLCVQQSVQNNX-MRVPVSSYSA-N	263.315	-0.113	0	40	CBAB	
COCCOC[C@@]1(CNC(C)=O)C[C@H](O)[C@H](O)C1	107430617	DSWZPLOBJBUJDG-ZSBIGDGJSA-N	261.318	-0.713	0	40	CBAB	biogenic,in-vitro
CC(=O)c1ccc(N[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@H]2O)cc1	248376605	DAQDKFGAKRPDQJ-VEGXAWMVSA-N	283.280	-0.942	0	40	CBAB	
C[C@H]1CCNC(=O)[C@H]1NC(=O)NCCc1cnccn1	332687370	OUOIGCZEZCZHCT-ONGXEEELSA-N	277.328	-0.157	0	40	CBAB	
CC(=O)Nc1ccccc1[C@@]1(O)NC(=S)NC1=O	3159611	NRUWZCUMFPUAAL-NSHDSACASA-N	265.294	-0.206	0	40	CBAB	
CC(=O)O[C@@H]1[C@@H]2CO[C@@H](O2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4143864	BAKQMOSGYGQJOJ-KQSJRHEJSA-N	288.252	-0.463	0	40	CBAB	
CSc1ncc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4537229	AQBXLSVGUYASIQ-PYHGXSLLSA-N	298.324	-0.840	0	40	CBAB	
NC(=O)NC(=O)Cn1nnc(-c2cccc(F)c2)n1	5088862	USZHSBPZDMAPPD-UHFFFAOYSA-N	264.220	-0.326	0	40	CBAB	
CNC(=O)[C@@H]1C(=O)C(=O)N(C2CCCCC2)[C@@H]1C(=O)NC	6179166	VLRCUZLBTAMKSR-UWVGGRQHSA-N	295.339	-0.793	0	40	CBAB	
C[C@@H](C(=O)NC1CC1)n1cnc2c1c(=O)n(C)c(=O)n2C	8012029	BBVYKDAATCIBBQ-ZETCQYMHSA-N	291.311	-0.727	0	40	CBAB	
CCOC(=O)[C@@H]1ON2CCOC[C@@H]2[C@@]1(O)C(F)(F)F	12338570	XUWAFGLVHKJGKP-FJXKBIBVSA-N	285.218	-0.143	0	40	CBAB	
CCNC(=O)CSc1ncnc2c1nnn2C	13531936	OJQNFWRNOPTIDH-UHFFFAOYSA-N	252.303	-0.014	0	40	CBAB	
COc1ccc(CCN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	13732376	IDPKVJIWZZWEEK-OLZOCXBDSA-N	285.365	-0.015	0	40	CBAB	
NS(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1	24648279	WEOCYMWBBXMNEX-UHFFFAOYSA-N	298.368	-0.387	0	40	CBAB	
COC[C@H](C)NC(=O)CN1CCN(C(=O)N(C)C)CC1	30968631	ZYIHPYXFNSTBJB-NSHDSACASA-N	286.376	-0.563	0	40	CBAB	
O=C1C[C@H](N2CCOCC2)C(=O)C[C@@H]1N1CCOCC1	31778302	SLTSBSGSKGDHQC-RYUDHWBXSA-N	282.340	-0.680	0	40	CBAB	
CC(C)[C@@H]1NC(=O)N([C@H]2CCS(=O)(=O)C2)C1=O	32087774	DQZKNALXCJGLLY-YUMQZZPRSA-N	260.315	-0.250	0	40	CBAB	
COC(=O)[C@@H](C)N(C(C)=O)[C@H]1CCS(=O)(=O)C1	32641407	ONZSPPFMKIRUGI-APPZFPTMSA-N	263.315	-0.417	0	40	CBAB	
COCCNC(=O)C(=O)Nc1n[nH]c2ncccc12	40283915	YXWICMQQUOKKHV-UHFFFAOYSA-N	263.257	-0.341	0	40	CBAB	
CNC(=O)NC(=O)[C@@H](C)n1nnc2ccccc2c1=O	40457382	DKYJHPVCOGHUMZ-SSDOTTSWSA-N	275.268	-0.192	0	40	CBAB	
C[C@@H](O)CNCc1cnc(N2CCOCC2)nc1	62717777	PJNYEERBUAROTM-SNVBAGLBSA-N	252.318	-0.216	0	40	CBAB	
CCO[C@H](C)C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	65440807	NGIOVMJZVGAKDS-NXEZZACHSA-N	278.374	-0.048	0	40	CBAB	
NC(=O)c1nc(I)cnc1N	66351878	QDHZJXAAFQGWIY-UHFFFAOYSA-N	264.026	-0.238	0	40	CBAB	
Nc1ncccc1CN1CC[C@@]2(CC(=O)NC2=O)C1	82120618	BAIGKAHCRJXHGN-CYBMUJFWSA-N	260.297	-0.098	0	40	CBAB	
CC(C)N1C[C@@H](C(=O)N2CCOC[C@@H]2C(=O)O)CC1=O	88375194	BIUYBWQZHOXGGX-VHSXEESVSA-N	284.312	-0.445	0	40	CBAB	
O=C(O)c1cnc(CN2C(=O)CCC2=O)[nH]c1=O	223178994	GNRBSEGBQGLJLP-UHFFFAOYSA-N	251.198	-0.883	0	40	CBAB	
O=C(Cn1cccn1)N1CC[C@@](O)(CN2CCOCC2)C1	257318313	VNJDSSYCWCAVSO-CQSZACIVSA-N	294.355	-0.821	0	40	CBAB	
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1NN=C(c2ccccc2)S1	4018017	FCYHWCFQSBEANA-LFUTUZGBSA-N	298.364	-0.526	0	40	CBAB	
CC1(C)O[C@H]2[C@H](O1)[C@@H](O)[C@@H](O)[C@H]1OC(C)(C)O[C@@H]21	4964198	ZQZGHZYIHMUHSI-AFNXEJLXSA-N	260.286	-0.238	0	40	CBAB	
Cn1ncc2c(=O)n(CC(=O)NC[C@H]3CCCO3)cnc21	17180136	LVWUIFJDJIALHT-SECBINFHSA-N	291.311	-0.575	0	40	CBAB	
CC(=O)Nc1ccc(C(=O)NCCNS(C)(=O)=O)cc1	21682190	ZPHBDKIOTAAEDC-UHFFFAOYSA-N	299.352	-0.076	0	40	CBAB	
CN1C(=O)c2ccc(S(=O)(=O)NCC(=O)O)cc2C1=O	35685702	QAPYTARDPUPSTI-UHFFFAOYSA-N	298.276	-0.725	0	40	CBAB	
O=C(O)c1c[nH]nc1S(=O)(=O)N1CCSCC1	37731802	GZKNAYLWWSSGNR-UHFFFAOYSA-N	277.327	-0.155	0	40	CBAB	
O=C1CC[C@@H](C(=O)NCCCn2cccn2)CN1	47865128	IGEFRMGUDFHAMH-SNVBAGLBSA-N	250.302	-0.084	0	40	CBAB	
CCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)CCN1CCCCO1	71278546	RLDJHGXVRSDKIA-RYUDHWBXSA-N	298.387	-0.532	0	40	CBAB	
O=C(NCC[C@H](O)C1CC1)C(=O)NC[C@@H]1CCCO1	77108520	XDCMCQBHMHQHLX-QWRGUYRKSA-N	270.329	-0.441	0	40	CBAB	
CC(C)(C(=O)N1CC(O)(C2CC2)C1)S(C)(=O)=O	89664022	YVJWPJZQZWEMEC-UHFFFAOYSA-N	261.343	-0.207	0	40	CBAB	
CS(=O)(=O)N1C[C@@H]2CCN(c3cncnc3)C(=O)[C@H]2C1	107802861	PBODAPAQXOBAKC-ONGXEEELSA-N	296.352	-0.279	0	40	CBAB	
C[C@@](O)(CNC(=O)C(=O)NC1CC1)Cc1ccco1	206620119	AYSKKPWKZQBSJE-ZDUSSCGKSA-N	266.297	-0.032	0	40	CBAB	
Cn1cnnc1C1(C)CCN([C@H]2COC[C@H]2O)CC1	257293718	QQVXIEOEQIMNRW-WDEREUQCSA-N	266.345	-0.072	0	40	CBAB	
CCn1ccc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2O)n1	643585381	FBBHUMKFNQZIOU-JLLWLGSASA-N	283.328	-0.345	0	40	CBAB	
COc1cnc(N2CCN(S(C)(=O)=O)CC2)nc1	1252701417	KDSMHNBBCPSWFF-UHFFFAOYSA-N	272.330	-0.433	0	40	CBAB	
CCc1cnc(N2CC(N3C(=O)CNC3=O)C2)nc1	1776009683	WIRRLOKEHWOYMX-UHFFFAOYSA-N	261.285	-0.221	0	40	CBAB	
Nc1nc(N)nc(-c2ccccc2-c2nc(N)nc(N)n2)n1	1673377	FNNFAYGKUXMHSH-UHFFFAOYSA-N	296.298	-0.281	0	40	CBAB	
COc1ccccc1S(=O)(=O)N1CCNC(=O)C1	3435135	DQKXNRPPHXXLGP-UHFFFAOYSA-N	270.310	-0.184	0	40	CBAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCN)cc1	5726277	VYFSXIKEZFSXIJ-UHFFFAOYSA-N	257.315	-0.118	0	40	CBAB	
NS(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)O)CO2	20283913	JPLWTCNEAYJRLQ-SSDOTTSWSA-N	257.267	-0.030	0	40	CBAB	
Cc1snnc1C(=O)N[C@@H]1CCS(=O)(=O)C1	28575330	CXYIEHOLHGSBAY-ZCFIWIBFSA-N	261.328	-0.237	0	40	CBAB	
Cc1cc(C)n(C[C@H](C)CNC(=O)Cn2cnnn2)n1	48408277	BMXHMKIWXDLXSW-SECBINFHSA-N	277.332	-0.061	0	40	CBAB	
CN1CCN(C(=O)[C@H]2CN(c3ncccn3)CCO2)CC1	72355741	DKGGOLGGESLWIL-GFCCVEGCSA-N	291.355	-0.544	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2cnco2)[C@@H](C(=O)N(C)C)C1	72361509	UWVNVUDUAUOGRL-SNVBAGLBSA-N	294.311	-0.564	0	40	CBAB	
Cn1cc(C(=O)N[C@H]2CN[C@@H]3CCCO[C@H]23)cn1	96057160	WEHQJECVGZGVIH-VWYCJHECSA-N	250.302	-0.331	0	40	CBAB	
CN(C)Cc1c(C(=O)O)[nH]c(=O)n(Cc2ccco2)c1=O	222656207	DTYRNCCNUGUUGS-UHFFFAOYSA-N	293.279	-0.062	0	40	CBAB	
Cc1c[nH]c([C@@H]2COCCN2C(=O)CN2CCOCC2)n1	257313659	UTODADJLJQYUAW-LBPRGKRZSA-N	294.355	-0.050	0	40	CBAB	
CN(C)C(=O)[C@@H]1CN(C(=O)c2cnco2)CCN1C	257335771	YLUHHKPPMLZPDV-VIFPVBQESA-N	266.301	-0.481	0	40	CBAB	
CC[C@H](C(=O)O)N(C)S(=O)(=O)c1cnnn1C	650236196	GMBBXJCTGZZJMQ-ZCFIWIBFSA-N	262.291	-0.701	0	40	CBAB	
CCC(=O)N1CCO[C@H](CN(CC(=O)O)C(C)=O)C1	681944236	WHTSCOAQIIAFOR-JTQLQIEISA-N	272.301	-0.443	0	40	CBAB	
CCS(=O)(=O)N1CCC2(CN(C(=O)COC)C2)C1	2055798653	PGCGGKBAMUNGEW-UHFFFAOYSA-N	276.358	-0.483	0	40	CBAB	
CCn1c(=O)c2c(nc(SCC(N)=O)n2C)n(C)c1=O	412503	HLYCBBZNKNIUNX-UHFFFAOYSA-N	297.340	-0.969	0	40	CBAB	
Cc1c(C)n2c(=O)n(-c3ccccc3)c(=O)n2c1=O	1587443	ADIPKVVCLKSSBN-UHFFFAOYSA-N	257.249	-0.035	0	40	CBAB	
CN1CCc2c(c(NCCO)[nH]c3nnc(N)c2-3)C1	2106708	SNXKKJVCTIBBDN-UHFFFAOYSA-N	262.317	-0.116	0	40	CBAB	biogenic
CSc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)C[C@@H]1O	4946584	NRLCYKCBFVOHPH-KORWRZNCSA-N	297.340	-0.229	0	40	CBAB	
C[C@@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@@H](O)[C@@H]1O	5081283	CKCKTPGYVRTPPD-FYSMDQAHSA-N	298.324	-0.511	0	40	CBAB	
CN1CCN(C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	5248194	SLKUSNFTDNBOIZ-RCWTZXSCSA-N	266.297	-0.585	0	40	CBAB	
CCOC(=O)/C=C(\C(=O)OCC)n1cc(C)c(=O)[nH]c1=O	5541407	RBIZUPIXEMIJIL-RMKNXTFCSA-N	296.279	-0.188	0	40	CBAB	
CCCC(=O)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H](O)CO	5781660	WFVFQUPBGWFLMB-KLIJAQQISA-N	290.312	-0.072	0	40	CBAB	
OC[C@@H](O)[C@H](O)c1n[nH]c2nc3ccccc3nc12	16545541	OFVNCXZAKRZDJU-KCJUWKMLSA-N	260.253	-0.107	0	40	CBAB	
CCCOC[C@H](O)CNCCNC[C@@H](O)COCCC	22584254	WOWNKDYHQPHOAE-ZIAGYGMSSA-N	292.420	-0.259	0	40	CBAB	
COC(=O)[C@H](CO)NC(=O)c1cccc(NC=O)c1O	31169427	OZJPROGTZULKHO-VIFPVBQESA-N	282.252	-0.776	0	40	CBAB	biogenic,in-vitro
COCCNC(=O)CNCc1c(C)nn(C)c1OC	58327600	OBPFXDIIFOKCMS-UHFFFAOYSA-N	270.333	-0.411	0	40	CBAB	
Cc1n[nH]c([C@@H]2CN(C(=O)[C@@H](C)n3cncn3)CCO2)n1	78888712	LSNNKQSUZVNXOX-SCZZXKLOSA-N	291.315	-0.134	0	40	CBAB	
COC(=O)[C@@H](O)[C@@H]1CCCN(C(=O)CN(C)C2CC2)C1	89335390	QNKRFERNNQJIAF-MFKMUULPSA-N	284.356	-0.147	0	40	CBAB	
CNC(=O)C1(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)CC1	89385819	NKURBJMRUOWXHT-NWDGAFQWSA-N	295.383	-0.430	0	40	CBAB	
CC(C)Nc1ncc(CN[C@H](CC(N)=O)C(=O)O)cn1	218763646	PVGMHYIJPJEKGU-SECBINFHSA-N	281.316	-0.285	0	40	CBAB	
CN(C)C[C@@]1(O)CCN(C(=O)C2CCOCC2)C1	257215159	COYLHQOHKWYFED-ZDUSSCGKSA-N	256.346	-0.062	0	40	CBAB	
CC(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O	514288976	MFKLMFYYKHOADI-LPEHRKFASA-N	264.272	-0.408	0	40	CBAB	biogenic,in-vitro
CO[C@@H]1COC[C@@H](N(C)C(=O)Cc2c(C)n[nH]c2C)[C@@H]1O	585287244	VISSCKOBBWRIRN-BZPMIXESSA-N	297.355	-0.198	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NC(C)(C)C	423265	TUJSRTDNYWFIKC-UHFFFAOYSA-N	261.303	-0.552	0	40	CBAB	
COC(=O)C[C@H]1S[C@@H](C(=O)OC)[C@@H](C(=O)OC)C1=O	4759741	UZUFMTNFEXJYJM-XZKCWBSRSA-N	290.293	-0.435	0	40	CBAB	
O=C(O)C[C@H](NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O)C(=O)O	33681785	PKWZMTHRJLLUGJ-ZNOTVFHTSA-N	297.263	-0.447	0	40	CBAB	
COc1cc(NC(=O)CCn2ccc(=O)[nH]c2=O)ncn1	75166459	CQLBUFYXXZRAID-UHFFFAOYSA-N	291.267	-0.636	0	40	CBAB	
COCC(=O)N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1	96054393	QKKPUKLKCIEPLA-KGLIPLIRSA-N	297.399	-0.360	0	40	CBAB	
COc1ccc2c(c1)[C@](O)([C@H]1SC(N)=NC1=O)C(=O)N2	96318470	KNVOAPXPJGJRRS-UFBFGSQYSA-N	293.304	-0.208	0	40	CBAB	
COCCNC(=O)c1cc(N2CCOCC2)ncn1	242661171	CTHKVKREWVDXOB-UHFFFAOYSA-N	266.301	-0.311	0	40	CBAB	
CNCC(=O)N1CCOC[C@H](Cc2cc(O)ncn2)C1	257305764	SRLMLYPIMAZHHV-SNVBAGLBSA-N	280.328	-0.581	0	40	CBAB	
COc1ccccc1CC(=O)N1CCN(C)C[C@@H]1C(N)=O	257317208	VIVJLJXDHOBJTF-GFCCVEGCSA-N	291.351	-0.134	0	40	CBAB	
Cc1cc(NC(=O)N[C@H]2C=CS(=O)(=O)C2)no1	575423969	IIURWDTVXVFRGJ-ZETCQYMHSA-N	257.271	0.415	0	40	CBAB	
COC[C@@H]1CN(C)C2(C1)CN(C(=O)C1CC(O)C1)C2	585093996	XMCWGPOBQWQGFF-UNXYVOJBSA-N	268.357	-0.064	0	40	CBAB	
O=C([C@H]1CN(c2ncc(F)cn2)CCO1)N1CCOCC1	1889101221	TVBXQAPGEYPHLD-LLVKDONJSA-N	296.302	-0.320	0	40	CBAB	
CNC(=O)COC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O	3292696	JCSFKLAFVWEDTG-MRVPVSSYSA-N	290.275	-0.040	0	40	CBAB	
COC(=O)/C=C(C(=O)OC)/C(=C\C(=O)OC)C(=O)OC	6179352	BINZDSNUUKBGBJ-CGXWXWIYSA-N	286.236	-0.469	0	40	CBAB	
COC(=O)C[C@H](NC(=S)NC(C)C)C(=O)OC	12981316	ULHXYKCCMIDJAV-ZETCQYMHSA-N	262.331	-0.036	0	40	CBAB	
COc1ccc2c(c1)[C@@](O)([C@H]1SC(N)=NC1=O)C(=O)N2	17878877	KNVOAPXPJGJRRS-QPUJVOFHSA-N	293.304	-0.208	0	40	CBAB	
O=C(NCCN1CCOCC1)C(=O)Nc1cccc(O)c1	23972589	WVYGPIXPLJSSEI-UHFFFAOYSA-N	293.323	-0.221	0	40	CBAB	
NC(=O)CCCNS(=O)(=O)c1ccc(C(=O)O)cc1	37503092	MLIKSAGPQXCDAV-UHFFFAOYSA-N	286.309	-0.071	0	40	CBAB	
CCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)[C@H]1CCS(=O)(=O)C1	37652817	DGKGSOPKJPITIL-YIZRAAEISA-N	275.326	-0.257	0	40	CBAB	
Cc1ccc2ncn(CC(=O)NC(N)=O)c(=O)c2c1	40543330	FMFIEMHEQIYDFH-UHFFFAOYSA-N	260.253	-0.100	0	40	CBAB	
Cn1cc(S(=O)(=O)NCC(=O)N2CCCCC2)cn1	48015515	KNDWLVJIGFBGRM-UHFFFAOYSA-N	286.357	-0.289	0	40	CBAB	
CCN1CC[C@@H](CNC(=O)Nc2cnn(CC(N)=O)c2)C1	65437124	MHDDWDSXIJMIQM-JTQLQIEISA-N	294.359	-0.168	0	40	CBAB	
C[C@H](C(=O)NCCNc1cnccn1)n1cncn1	65593335	ACBZMRRAMWMYHM-SECBINFHSA-N	261.289	-0.143	0	40	CBAB	
Cn1ncc(N)c1C(=O)NCCN1CCOCC1	87871566	WKMWWMTVXTVKDR-UHFFFAOYSA-N	253.306	-0.936	0	40	CBAB	
COCCn1cc2c(n1)[C@@H](CNS(C)(=O)=O)OCC2	96044335	AKYTVHLGEJSRDK-SNVBAGLBSA-N	289.357	-0.308	0	40	CBAB	
CC(=O)N1CCN(C(=O)NC(C)C)C[C@@]2(CNC(=O)C2)C1	96143382	FMYVKPYUBUAOBD-AWEZNQCLSA-N	296.371	-0.225	0	40	CBAB	
CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)NC(=O)[C@@H]12	100186236	WVLMWQONYHDZJY-WBPNIITGSA-N	295.247	-0.965	0	40	CBAB	
O=S(=O)(Nc1cnc2ccnn2c1)N1CCOCC1	225576672	VIYIFWBGLXLKGJ-UHFFFAOYSA-N	283.313	-0.282	0	40	CBAB	
CCOCCCNC(=O)CN(C)S(=O)(=O)N(C)C	225963194	YHUJQSWNELCWQQ-UHFFFAOYSA-N	281.378	-0.733	0	40	CBAB	
Cc1ccn(CCC(=O)N2C[C@@H]3NC(=O)CO[C@H]3C2)n1	257240467	HTPIANNYCCCPBD-QWRGUYRKSA-N	278.312	-0.693	0	40	CBAB	
NC(=O)N[C@@H]1CC[C@@H](Oc2ccccc2)[C@@H](O)[C@@H]1O	257295187	QXICRXUXMJKVTK-DDHJBXDOSA-N	266.297	-0.014	0	40	CBAB	
CCN1CCN(CC(=O)N2CC[C@](O)(CN(C)C)C2)CC1	257301845	SAFFZYGTNHGCCA-HNNXBMFYSA-N	298.431	-0.851	0	40	CBAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3cc[nH]n3)C2)C1	1565544500	MIYZQBDKJJTYGL-UHFFFAOYSA-N	298.368	-0.046	0	40	CBAB	
O=C1[C@@H]2[C@H](O)CS(=O)(=O)[C@@H]2C(=O)N1Cc1ccccc1	1888959351	WXBMTRAOFNCJMW-MXWKQRLJSA-N	295.316	-0.671	0	40	CBAB	
CCOc1nc(NCC(=O)O)nc(NCC(=O)O)n1	2250355	KNTNYRWJOPVSNL-UHFFFAOYSA-N	271.233	-0.737	0	40	CBAB	
CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](C)O	4318062	GNSCWTBUCLMAME-SSDOTTSWSA-N	281.316	-0.374	0	40	CBAB	
Cc1ccc([C@]2(CO)OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4991080	SIAXWPJCMIDWAP-NDBYEHHHSA-N	254.282	-0.704	0	40	CBAB	
CS(=O)(=O)N(CC(=O)NCCO)C1CCCCC1	6453728	DOKOPBGTIMWOLI-UHFFFAOYSA-N	278.374	-0.311	0	40	CBAB	
Cn1cc(/C=C/C(=O)N[C@@H]2CCS(=O)(=O)C2)cn1	31612681	UGWGSVPXJQNSBI-VMZHVLLKSA-N	269.326	-0.263	0	40	CBAB	
Cc1ccnc(OCC(=O)NCCN2CCOCC2)n1	56906942	KNMAVISNUQYTCO-UHFFFAOYSA-N	280.328	-0.388	0	40	CBAB	
Cc1nn(C)c(N(C)C)c1CNCCNS(C)(=O)=O	65517572	HATMEPGIOAPVPH-UHFFFAOYSA-N	289.405	-0.567	0	40	CBAB	
CCOC[C@@H](O)CN1CCN(C(=O)C2CC2)CC1	69739913	YGFSRGWXUACUNL-LBPRGKRZSA-N	256.346	-0.062	0	40	CBAB	
CN(C)C(=O)C1CN(S(=O)(=O)c2cccnc2)C1	72355311	DWSYZHOUDWZMSK-UHFFFAOYSA-N	269.326	-0.210	0	40	CBAB	
CS(=O)(=O)NCc1nnc2n1CCN(CC1CC1)C2	96058928	JFVXKFSRWMXFMZ-UHFFFAOYSA-N	285.373	-0.447	0	40	CBAB	
CC(C)[C@@H]1C(=O)NCCN1C(=O)c1ccc(=O)n(C)c1	108804367	OBCXXMXPVJZPTQ-GFCCVEGCSA-N	277.324	-0.018	0	40	CBAB	
CCOC(=O)C(C(=O)OCC)C1CS(=O)(=O)C1	196448717	MRBALPMFRZWWMH-UHFFFAOYSA-N	264.299	-0.227	0	40	CBAB	
COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CN)cc1	218072015	CGGWYKDEXDZBRG-SDDRHHMPSA-N	270.354	-0.138	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2ccc(C)nc2)CCN1	257273938	NIVRNTHUBUGDPO-LLVKDONJSA-N	262.313	-0.450	0	40	CBAB	
CC(C)N1CCN(Cc2cnn(C)c2)[C@H](C(N)=O)C1	257319933	VUQQGCYJSURZDX-LBPRGKRZSA-N	265.361	-0.200	0	40	CBAB	
CN1C[C@@H]2COCCN2C2(C1)CN(C(=O)CCC(=O)O)C2	604382724	ZVHUVUVHEKNMJA-LLVKDONJSA-N	297.355	-0.922	0	40	CBAB	biogenic,in-vitro
NC(=O)CNC(=O)N[C@H](Cc1ccccc1)C(=O)O	1581100	GWUWERCHPUKUMP-SECBINFHSA-N	265.269	-0.533	0	40	CBAB	
Cc1ccc(S(=O)(=O)NCCNCCO)cc1	1728365	NKCPZOCROHCULF-UHFFFAOYSA-N	258.343	-0.145	0	40	CBAB	
CNC(=O)[C@H]1C(=O)C(=O)N(C2CCCCC2)[C@H]1C(=O)NC	6179120	VLRCUZLBTAMKSR-NXEZZACHSA-N	295.339	-0.793	0	40	CBAB	
COC(=O)CNC(=O)COC(=O)c1ccc2c(c1)OCO2	6579161	WBGSYQVUVXIKFK-UHFFFAOYSA-N	295.247	-0.139	0	40	CBAB	
CCS(=O)(=O)N1CCC(C(=O)NCCO)CC1	8477070	LOTMUWZZXYAHPI-UHFFFAOYSA-N	264.347	-0.843	0	40	CBAB	
O=C(CCc1n[nH]c(=O)[nH]c1=O)N1CCCCC1	8655604	KCYHYPADXDOGBR-UHFFFAOYSA-N	252.274	-0.597	0	40	CBAB	
COC(=O)c1cn(CCCO)cc(C(=O)OC)c1=O	8730389	BGIZQMYKYAKUDG-UHFFFAOYSA-N	269.253	-0.196	0	40	CBAB	
Cn1cc(C(=O)O)c(C(=O)Nc2cnn(C)c2C(N)=O)n1	12397544	MNRQUTZWWICOIC-UHFFFAOYSA-N	292.255	-0.797	0	40	CBAB	
O=C(NCCN1CCOCC1)C(=O)Nc1ccon1	23105376	YSYZQQNIABAWFY-UHFFFAOYSA-N	268.273	-0.939	0	40	CBAB	
COC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(C)C2)CC1	35221644	XPKALBVMUGLTBR-SNVBAGLBSA-N	268.313	-0.124	0	40	CBAB	
CC(C)(C)[C@@H](O)CN1CCN(C(=O)Cn2cnnn2)CC1	69951193	DXLRYIOGXGSASG-NSHDSACASA-N	296.375	-0.776	0	40	CBAB	
CCNC(=O)CN1CCN(Cc2nc(C)no2)CC1	95948466	HYGSZKWGYURSJF-UHFFFAOYSA-N	267.333	-0.368	0	40	CBAB	
CC(=O)N1CC(=O)N(c2cnn(C)c2)C[C@@]12CCNC2	96238082	LVJGYJAMJNITII-ZDUSSCGKSA-N	277.328	-0.653	0	40	CBAB	
CC(=O)c1cn(CCn2cccn2)c(=O)n(C)c1=O	96469081	SVHGTIQPYQKUQB-UHFFFAOYSA-N	262.269	-0.354	0	40	CBAB	
O=C1[C@H]2[C@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccc(O)cc1	105314865	RUZJHGZWQGZKNT-HKLHZYFVSA-N	289.287	-0.131	0	40	CBAB	
N#C[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	110346673	ZKSZEJFBGODIJW-IKKURHKOSA-N	295.291	-0.932	0	40	CBAB	biogenic,in-vitro
O=C1NC(=O)c2cc(S(=O)(=O)Nn3cnnc3)ccc21	226859813	BONHLMUIWYNIDJ-UHFFFAOYSA-N	293.264	-0.906	0	40	CBAB	
Cc1nc(CCC(N)=O)cc([C@@H]2CCCN2CC(N)=O)n1	257213405	CHLHTXODQUEMSZ-LBPRGKRZSA-N	291.355	-0.175	0	40	CBAB	
COc1ncc(CN2CCO[C@](C)(C(N)=O)C2)cn1	257219306	DGIVAVSRJMSTFU-LBPRGKRZSA-N	266.301	-0.439	0	40	CBAB	
CCc1nccn1CC(=O)N1C[C@@H]2OCC(=O)N(C)[C@H]2C1	257245024	INUQQMULPBKYJY-QWRGUYRKSA-N	292.339	-0.487	0	40	CBAB	
CC(C)N1CCN(C(=O)c2cnco2)C[C@@H]1C(N)=O	257304884	SNNAWLSXYMPUGL-SECBINFHSA-N	266.301	-0.305	0	40	CBAB	
CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)[C@H](C)NC(N)=O)C1	332708713	YQJOHIRHUMZYLF-SRVKXCTJSA-N	298.387	-0.245	0	40	CBAB	
CNC(=O)C[C@@]1(O)COCCN(CC2CCOCC2)C1	585278503	FQUDJWASZGCOHJ-AWEZNQCLSA-N	286.372	-0.388	0	40	CBAB	
Cn1nc(N)cc1C(=O)NCCCN1CCOCC1	685936516	CKRWSBNKLQIKFJ-UHFFFAOYSA-N	267.333	-0.546	0	40	CBAB	
CC(=O)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C(C)(C)C)nn1	1549162881	XRTPJTAECPLSNJ-HOSYDEDBSA-N	282.344	-0.160	0	40	CBAB	
Cn1ncnc1CN1CCC[C@@H](NS(=O)(=O)C2CC2)C1	1889114133	BQCUFNFPMXOPIN-SNVBAGLBSA-N	299.400	-0.139	0	40	CBAB	
CN(C)c1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	1662261	CYLYFNNDWSNWPM-WJZNIJOASA-N	294.311	-0.891	0	40	CBAB	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN	2556609	ZWDVBDLGFUJMJV-NSHDSACASA-N	266.297	-0.059	0	40	CBAB	
Cn1ncc(C(=O)O)c1C(=O)NCC1CCNCC1	12397457	GOHJMFFMDATLPW-UHFFFAOYSA-N	266.301	-0.152	0	40	CBAB	
CONC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21	25825292	JCZVZSZDBLAOSX-ZETCQYMHSA-N	283.309	-0.209	0	40	CBAB	
CNC(=O)NC(=O)CN1CCCC[C@@H]1C(=O)OC	27561299	KBAZJKZBAJJNEC-MRVPVSSYSA-N	257.290	-0.531	0	40	CBAB	
O=C([C@H]1C[C@H](O)CN1)N1CCN(CC(F)(F)F)CC1	40835322	QZOHIQWMOZEJGY-DTWKUNHWSA-N	281.278	-0.584	0	40	CBAB	
Cc1nccc(C(=O)NCCN2CCS(=O)(=O)CC2)n1	48309169	JFUSOPGWVRCTDP-UHFFFAOYSA-N	298.368	-0.755	0	40	CBAB	
COCCNC(=O)CN(C)c1ncnc2c1CN(C)CC2	65476939	JJDQPAFEAFQCFS-UHFFFAOYSA-N	293.371	-0.337	0	40	CBAB	
CCN1C[C@H](C(=O)NCc2nncn2CC)CC1=O	69327627	TVBPCQQJXCKQBS-SECBINFHSA-N	265.317	-0.217	0	40	CBAB	
CCc1cn(C[C@@H](C(=O)O)N(CC)CC)c(=O)[nH]c1=O	72321040	JKWUJUQIVLHDGH-JTQLQIEISA-N	283.328	-0.106	0	40	CBAB	biogenic,in-vitro
CCN1CCC[C@@H]1CNC(=O)CNC(=O)c1cnccn1	95475873	NCNXIDUQVMGCOX-LLVKDONJSA-N	291.355	-0.193	0	40	CBAB	
C[C@H](Cn1cncn1)NC(=O)[C@H]1CCN(C)C(=O)C1	95954474	JIMNZQJHJNMIPX-ZJUUUORDSA-N	265.317	-0.349	0	40	CBAB	
CNS(=O)(=O)c1ccc2c(c1)N(C(=O)C1(N)CC1)CC2	97019853	AHQLOQVZJLGBRE-UHFFFAOYSA-N	295.364	-0.025	0	40	CBAB	
CN(C)C(=S)N1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	101151880	YYPBHKYICPGEFO-DKXJUACHSA-N	254.311	-0.005	0	40	CBAB	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(N)=O)cc1	108927295	DLTGOWZIMMJUQO-KOLCDFICSA-N	284.337	-0.396	0	40	CBAB	
O=C(N[C@@H]1CN(Cc2ccncc2)C[C@H]1O)c1cc[nH]n1	257294007	QSAUJTKNTAQUGN-CHWSQXEVSA-N	287.323	-0.220	0	40	CBAB	
COc1ccnc(N2CCN([C@H]3COC[C@H]3O)CC2)n1	340288248	MHLBKELSCOVOIU-WDEREUQCSA-N	280.328	-0.633	0	40	CBAB	
CCCCN(C)C[C@@H]1OC[C@H](NC(=O)COC)[C@H]1O	514288692	KRJCTZDMDBJEHO-GMXVVIOVSA-N	274.361	-0.391	0	40	CBAB	biogenic,in-vitro
O=C(NC1CN(c2cnccn2)C1)c1cnccn1	1888847435	DDCZOBCTBYEFTD-UHFFFAOYSA-N	256.269	-0.115	0	40	CBAB	
CN([C@H]1CCCN(CC(N)=O)C1)S(=O)(=O)C1CC1	2086886950	IHOVOPYWNOGIFS-VIFPVBQESA-N	275.374	-0.640	0	40	CBAB	
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCO	4314111	PCNRDEGEIGXQEN-UHFFFAOYSA-N	291.311	-0.704	0	40	CBAB	
OC[C@@H]1O[C@H](n2ccc3cncnc32)[C@H](O)[C@@H]1O	4963963	AAVNIPCGOZFQJG-SJQPAMGKSA-N	251.242	-0.957	0	40	CBAB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccco1)NC(=O)N2	20745838	LTSGRPPFWVUQGT-SSDOTTSWSA-N	262.225	-0.109	0	40	CBAB	
CONC(=O)CNC1=NS(=O)(=O)c2ccccc21	25821134	ROOXUHPCKZIYPZ-UHFFFAOYSA-N	269.282	-0.597	0	40	CBAB	
NC[C@H](O)COc1cccc(OC[C@H](O)CN)c1	26896072	AGMKZAQPSDWBRB-AOOOYVTPSA-N	256.302	-0.917	0	40	CBAB	
COC(=O)CN(C)CC(=O)Nc1sccc1C(N)=O	35338889	CHSAGXYYBLODGP-UHFFFAOYSA-N	285.325	-0.110	0	40	CBAB	
O=C(C[C@H]1NC(=O)NC1=O)NC[C@H]1Cc2ccccc2O1	42727166	KAZMFCCVXKAMBH-NXEZZACHSA-N	289.291	-0.296	0	40	CBAB	
NC(=O)NC(=O)CN1CCC[C@H]1C(=O)NCC(F)(F)F	49332500	VMNMBPDPOOVYBR-LURJTMIESA-N	296.249	-0.676	0	40	CBAB	
CNC(=O)CN1CCc2c(COC)nn(C)c2C1	96084990	VAVDDOOENOBVMT-UHFFFAOYSA-N	252.318	-0.329	0	40	CBAB	
CCCCNC(=S)NNC1=c2ccccc2=NC1=O	100563214	FSTPQTUPBDIXJL-UHFFFAOYSA-N	276.365	-0.277	0	40	CBAB	
O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NN1CCOCC1	226298587	RSYQDTZLLQSHGK-XFWSIPNHSA-N	268.269	-0.996	0	40	CBAB	
COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)OC	1857791216	YTJOANGDOAHWFJ-VGMNWLOBSA-N	288.300	-0.179	0	40	CBAB	
Cn1ccc(CN2CCO[C@@H](C(=O)NC3CC3)C2)cc1=O	1888849885	GIOKJJGUVJTJNT-CYBMUJFWSA-N	291.351	-0.135	0	40	CBAB	
O=S(=O)(N[C@@H]1CCCN(CCn2nccn2)C1)C1CC1	2086884496	APQOOFMWHPMUEU-LLVKDONJSA-N	299.400	-0.176	0	40	CBAB	
C[C@@H](OC(=O)c1ccccc1NCCO)C(=O)NC(N)=O	5278640	UOZMUYHIRKTCRV-MRVPVSSYSA-N	295.295	-0.169	0	40	CBAB	
COCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCC(C)C	10128450	RAWRJYFYFPBCLI-QWRGUYRKSA-N	288.344	-0.023	0	40	CBAB	
CNC(=O)CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1	13077215	PXKFDPWSHMHLEY-UHFFFAOYSA-N	286.309	-0.249	0	40	CBAB	
CNc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1	17324729	DYSDOYRQWBDGQQ-RNJXMRFFSA-N	265.273	-0.491	0	40	CBAB	
CN(C)C(=O)N1CCN(CC(=O)NC[C@H]2CCCO2)CC1	40513736	RFYKCDNWUCFLAK-GFCCVEGCSA-N	298.387	-0.419	0	40	CBAB	
O=S1(=O)C[C@H]2NC(=S)N(c3ccccn3)[C@H]2C1	217411902	JMSOUTNKVHKYSF-SFYZADRCSA-N	269.351	-0.058	0	40	CBAB	
COc1ncccc1C(=O)N1CCO[C@](C)(C(N)=O)C1	257325857	WUSZVIKFIXOHKX-ZDUSSCGKSA-N	279.296	-0.193	0	40	CBAB	
CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(CC(C)C)C2)C1	514290421	ZAUVPNGCTLJXOV-UONOGXRCSA-N	281.400	-0.006	0	40	CBAB	biogenic,in-vitro
CC(C)CN(C(=O)c1ncc[nH]1)[C@@H]1COC[C@@H](O)[C@H]1O	643586194	GFZYISAKWRUIDD-MXWKQRLJSA-N	283.328	-0.372	0	40	CBAB	
CNC(=O)N(O)[C@H]1N(C)C(=O)N(CC(=O)OC)C1(C)C	500910	LGQWIEYPOWYGRN-MRVPVSSYSA-N	288.304	-0.338	0	40	CBAB	
O=C(O)[C@@H](O)[C@](O)(Cc1ccc(O)cc1)C(=O)O	3197528	TUODPMGCCJSJRH-LDYMZIIASA-N	256.210	-0.804	0	40	CBAB	endogenous,in-man
NC(=O)NC(=O)COC(=O)COc1ccccc1	3388634	XDQHKTCPAUEKSW-UHFFFAOYSA-N	252.226	-0.197	0	40	CBAB	
COc1ccc(N[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1	4959828	ICFNOMMVIVXKRQ-WALOUGOSSA-N	269.297	-0.065	0	40	CBAB	
NC(=O)NCCCCCCN1C(=O)CC(=O)NC1=O	5621432	RSLZKNPKORQGAQ-UHFFFAOYSA-N	270.289	-0.316	0	40	CBAB	
COc1nc(NC(C)C)nc(N2C(N)=NC(=O)[C@H]2C)n1	5912113	FURHBATUVPUWGU-ZCFIWIBFSA-N	279.304	-0.250	0	40	CBAB	
O=C1N[C@H](Cc2ccccc2)C(=O)N2C[C@@H](O)C[C@H]12	13416039	PYQJYHACQOBZLF-QJPTWQEYSA-N	260.293	-0.311	0	40	CBAB	biogenic
Cn1cc(S(=O)(=O)NCC(=O)NC2CCCC2)cn1	40088495	MTMPBFRFGQWRGZ-UHFFFAOYSA-N	286.357	-0.243	0	40	CBAB	
CC1CCN(C(=O)CS(=O)(=O)CC(=O)O)CC1	58252079	PWPHITWAEBJBTJ-UHFFFAOYSA-N	263.315	-0.256	0	40	CBAB	
O=C(O)Cn1nnc(-n2cc(Br)cn2)n1	65336727	QKWDZVUNWOGWOH-UHFFFAOYSA-N	273.050	-0.294	0	40	CBAB	
CC[C@H]1CN(C(=O)CN2CCO[C@H](CN(C)C)C2)CCO1	69844750	DLWSULYFSWTPMF-UONOGXRCSA-N	299.415	-0.114	0	40	CBAB	
Cc1cnn(CCNCC(=O)N2CCOCC2)c1	72253059	KOZJODUXMRRDAS-UHFFFAOYSA-N	252.318	-0.360	0	40	CBAB	
CN(C)C(=O)[C@@H]1CN(Cc2nccn2C)CCN1C	72368053	DROWQSNZYSKZHE-NSHDSACASA-N	265.361	-0.376	0	40	CBAB	
NC(=O)C1(NC(=O)[C@H]2COCCO2)CCCCC1	77642059	BELSEHPOZUNWJP-SECBINFHSA-N	256.302	-0.294	0	40	CBAB	
CCCNC(=O)Cn1nnc2c(C)nn(CC)c2c1=O	96182360	CMIUQJUNRZBYBJ-UHFFFAOYSA-N	278.316	-0.157	0	40	CBAB	
CN1CCC(C2C(=O)N(C)C(=O)N(C)C2=O)CC1	103720846	PYTKZAOQSYWPRP-UHFFFAOYSA-N	253.302	-0.005	0	40	CBAB	
CC(=O)NCC(=O)NCc1nc(-c2cc(C)on2)no1	238814255	BBGYCCYMGVZWJJ-UHFFFAOYSA-N	279.256	-0.215	0	40	CBAB	
CN(C)[C@@H]1CN(C(=O)CCCn2ccnc2)C[C@H]1O	257238583	HLRLPTBBBBHLFF-VXGBXAGGSA-N	266.345	-0.203	0	40	CBAB	
CCN1CCNC(=O)C12CCN(C(=O)c1cc[nH]n1)CC2	1565549041	NWXFNSUDRZPWLU-UHFFFAOYSA-N	291.355	-0.164	0	40	CBAB	
CCN=c1ccnc(N2CCN([C@H]3COC[C@@H]3O)CC2)[nH]1	2087122771	WLIGZCLFTFDPJT-RYUDHWBXSA-N	293.371	-0.788	0	40	CBAB	
Cn1cnnc1CNS(=O)(=O)c1cccc(C(=O)O)c1	37984322	NFNFPZURLIFFEB-UHFFFAOYSA-N	296.308	-0.008	0	40	CBAB	in-vitro
CC(=O)NCCNS(=O)(=O)N1CCC[C@H](C)C1	40501552	MQKYSNJPIMORET-VIFPVBQESA-N	263.363	-0.311	0	40	CBAB	
NC(=O)c1ccc(C(=O)N[C@@H]2CCCCNC2=O)nc1	58008627	XKRSBLNPWKZXCH-SNVBAGLBSA-N	276.296	-0.421	0	40	CBAB	
C[C@H](NC(=O)Cn1[nH]c(=O)ccc1=O)[C@@H]1CCCO1	65608406	LVTVLPDIQDHZJS-IUCAKERBSA-N	267.285	-0.780	0	40	CBAB	
COC(=O)[C@H](C)N1CCN(C(=O)c2cnccn2)CC1	69439732	VBUUJZCVBNRRFR-JTQLQIEISA-N	278.312	-0.204	0	40	CBAB	
C[C@H](Cn1ccnc1)NC(=O)[C@@H]1CC(=O)N(C)C1	89904410	VTMJLZCJLCFVGM-NXEZZACHSA-N	250.302	-0.134	0	40	CBAB	
OCCOCc1nnn2c1CN([C@H]1CCOC1)CCC2	96256066	JXIVPEUSQYRUIV-NSHDSACASA-N	282.344	-0.218	0	40	CBAB	
O=c1c(NCCOCCO)c(NCc2ccco2)c1=O	101698017	JGWHYPMPYJVTFP-UHFFFAOYSA-N	280.280	-0.092	0	40	CBAB	
COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NC(=O)C2CC2)nn1	1549162210	ROEIBXVEESNHSV-QJPTWQEYSA-N	296.327	-0.921	0	40	CBAB	
CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)C(=O)C(=O)N1C(C)C	1685601	CEXTYTCTBMGGJK-BDAKNGLRSA-N	285.296	-0.083	0	40	CBAB	
COCCN1C(=O)CC[C@]2(CCC(=O)NC2)C1=O	2491951	VYRIWDOLSAKELP-LBPRGKRZSA-N	254.286	-0.322	0	40	CBAB	
NC(=O)NC(=O)COC(=O)c1ccc2c(c1)OCO2	3351340	YHCJZBZNWLKINZ-UHFFFAOYSA-N	266.209	-0.233	0	40	CBAB	
Cc1nnc(SCC(=O)Nc2nccs2)n(N)c1=O	4337981	XZYVPPDJJDIIRL-UHFFFAOYSA-N	298.353	-0.152	0	40	CBAB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1ccccc1O	5478046	HQQDXKDIQWQEPU-OUEHXVDOSA-N	289.287	-0.131	0	40	CBAB	
Cc1nn2c(=O)/c(=C\c3ccco3)sc2nc1=O	6455888	UOCYUBIFMWWDQB-VMPITWQZSA-N	261.262	-0.040	0	40	CBAB	
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1	11616249	PTOAARAWEBMLNO-HSUXUTPPSA-N	285.691	-0.297	0	40	CBAB	in-vitro
C[C@@H](CN1CCOCC1)NC(=O)c1c(C(=O)O)cnn1C	12357951	XLJFBEZNOGFWFO-VIFPVBQESA-N	296.327	-0.431	0	40	CBAB	
Cc1nn(C)c2c(=O)n(CC(=O)N3CCCC3)nnc12	28559886	CDICNQASDROMQB-UHFFFAOYSA-N	276.300	-0.544	0	40	CBAB	
CCn1ncc(NC(=O)CCC(=O)O)c1C(N)=O	36611043	NJJSEIXTUGQKEY-UHFFFAOYSA-N	254.246	-0.195	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)Nc1cccnc1	36708412	NKEZEBYZPQXEIS-UHFFFAOYSA-N	260.253	-0.052	0	40	CBAB	
COCC(=O)N1CCN(Cc2nnnn2C2CC2)CC1	44950694	BWLPUVSTFYKMDL-UHFFFAOYSA-N	280.332	-0.701	0	40	CBAB	
CSc1ncc2c(n1)O[C@@H]1CNC[C@H]1NC2=O	45796129	QCHXVCCBRSNZBJ-RNFRBKRXSA-N	252.299	-0.339	0	40	CBAB	
COCCCNc1c(N2CCN(C)CC2)c(=O)c1=O	101677296	QGEQEYQODBEKER-UHFFFAOYSA-N	267.329	-0.517	0	40	CBAB	
O=CN1CCN(c2c(NCC3CC3)c(=O)c2=O)CC1	101697847	AVVOYNODYPQFQV-UHFFFAOYSA-N	263.297	-0.617	0	40	CBAB	
COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CO)cc1	218074444	KSEYSJHBMBXCDU-SDDRHHMPSA-N	271.338	-0.105	0	40	CBAB	
C[C@H]([C@H](O)c1ccccc1)N(C)[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	245254875	DALMASPWAKGCJH-OJVJDFQCSA-N	297.351	-0.521	0	40	CBAB	
CN(C)S(=O)(=O)N1CCO[C@H](c2cccc(N)n2)C1	257280239	OKASWIVPEGFVAS-JTQLQIEISA-N	286.357	-0.157	0	40	CBAB	
NS(=O)(=O)c1ccc(CCC(=O)NCCCO)cc1	408596589	WVTQKMUCJZQABN-UHFFFAOYSA-N	286.353	-0.235	0	40	CBAB	
CCN(CC)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C	1692177	XEWDGMXTXGPDQP-UHFFFAOYSA-N	279.344	-0.188	0	40	CBAB	
COC(=O)c1cc(=O)n2c(=O)c(C)nnc2s1	2346339	MCACYZVOBUZGMD-UHFFFAOYSA-N	253.239	-0.394	0	40	CBAB	
OC[C@@H]1O[C@@H](c2ccccc2)O[C@@H]([C@H](O)CO)[C@H]1O	4743052	UZTHQPNUYCELPZ-QNWJLWSRSA-N	270.281	-0.824	0	40	CBAB	
Nc1cc(=O)n2c(n1)S[C@@H]1CS(=O)(=O)C[C@H]12	8715437	CMSONWYAMIDAEI-RFZPGFLSSA-N	259.312	-0.731	0	40	CBAB	
CNC(=O)NC(=O)CSc1nnc(-c2ccco2)n1N	11669215	PZKXZCWLRGZAAW-UHFFFAOYSA-N	296.312	-0.200	0	40	CBAB	
O=C(O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1	13028267	WHJVNTOKMOUOMI-SCZZXKLOSA-N	271.294	-0.105	0	40	CBAB	
Cc1noc(C)c1CC(=O)O[C@@H](C)C(=O)NC(N)=O	21493570	QCSLABOMCQJFMT-ZETCQYMHSA-N	269.257	-0.039	0	40	CBAB	
NC1=NC2=NCN(CCCN3CCOCC3)CC2=C(O)N1	31667061	MSLRFMDLSHJTEO-UHFFFAOYSA-N	294.359	-0.932	0	40	CBAB	in-vitro
C[C@@H](C(=O)NC1CCN(CC(N)=O)CC1)n1cccn1	45065390	XIPGUUSINCAUAH-JTQLQIEISA-N	279.344	-0.490	0	40	CBAB	
C[C@@H]1CN(C(=O)NCCCN(C)S(C)(=O)=O)CCO1	46981830	YOXVWLJKLSOOPM-SNVBAGLBSA-N	293.389	-0.302	0	40	CBAB	
CCCCN(CC(N)=O)CC(=O)N1CCO[C@@H](C)C1	48048213	SKKDIGMLWVSDGU-NSHDSACASA-N	271.361	-0.179	0	40	CBAB	
CN1CCO[C@@H](CNC[C@H](O)Cn2cccn2)C1	72267875	APPJOSCNLHLPQA-RYUDHWBXSA-N	254.334	-0.836	0	40	CBAB	
NS(=O)(=O)c1cc2c(cc1Cl)[C@H](O)NC2=O	76556611	MMZIQYAGTHOGHN-ZETCQYMHSA-N	262.674	-0.278	0	40	CBAB	
CCn1cc(N)c(C(=O)NCCCN2CCOCC2)n1	87874918	LFQOSHFWJUSQII-UHFFFAOYSA-N	281.360	-0.063	0	40	CBAB	
CCC(NC[C@H]1CCCO1)=C1C(=O)NC(=O)NC1=O	101049651	HJQUSVDIBYXNND-SSDOTTSWSA-N	267.285	-0.215	0	40	CBAB	
CCOC(=O)NN1C(=N)S[C@@H]2CS(=O)(=O)C[C@@H]21	225706418	TXZMCJLYAKMXOH-NTSWFWBYSA-N	279.343	-0.203	0	40	CBAB	
Cc1nccc([C@H]2CN(S(=O)(=O)N(C)C)CCO2)n1	257253715	JZZNYTZZRBBCHM-LLVKDONJSA-N	286.357	-0.035	0	40	CBAB	
CO[C@@H]1CC[C@@H](NC(=O)c2cnn3cccnc23)[C@H]1O	257270720	MVKCSICKDYIADM-GMTAPVOTSA-N	276.296	-0.003	0	40	CBAB	
COCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC	1890400	FZNFNYFEDFSNHR-UHFFFAOYSA-N	297.315	-0.872	0	40	CBAB	
CC(=O)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	14766832	IRFKBRPHBYCMQU-OPRDCNLKSA-N	284.268	-0.943	0	40	CBAB	biogenic,in-vitro
Cc1csc(NC(=O)Cn2ccc(=O)n(C)c2=O)n1	32914353	KLAFKELMZAJYHA-UHFFFAOYSA-N	280.309	-0.049	0	40	CBAB	
CCn1cnnc1CNC(=O)C1=NN(C)C(=O)CC1	60579803	NVAINORUHFXCDK-UHFFFAOYSA-N	264.289	-0.478	0	40	CBAB	
NC(=O)CN1CCC[C@H](NC(=O)c2ncccc2O)C1	69538323	VEUZPXDFURAXBS-VIFPVBQESA-N	278.312	-0.533	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H]1c1cc(=O)[nH]c(N)n1	72357117	MLTZOFURTCUKOI-SSDOTTSWSA-N	258.303	-0.551	0	40	CBAB	
Cn1cc(CN2CCC3(CC2)CNC(=O)CO3)cn1	96201322	QEIONBWFQIBACK-UHFFFAOYSA-N	264.329	-0.099	0	40	CBAB	
O=C1NC[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@]12F	96261729	SRHGGGFDJMCFFM-LDYMZIIASA-N	285.300	-0.460	0	40	CBAB	
C[C@@H](O)[C@@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)C(=O)O	104850921	CSKWDHJGNZIGSK-TUUAOYNMSA-N	283.280	-0.541	0	40	CBAB	
COCCNC(=O)C(=O)NC[C@@](C)(O)Cc1ccco1	206620223	CUOQJIVEMIDNGO-ZDUSSCGKSA-N	284.312	-0.548	0	40	CBAB	
CCS(=O)(=O)C1(CN2CCOCC2)CCNCC1	217930893	IHHHCJWHCXOCCU-UHFFFAOYSA-N	276.402	-0.125	0	40	CBAB	
CN1C(=O)c2ccccc2[C@@]1(O)C(=O)N1CCOCC1	255188154	ISCQXZIRHMTCIK-CQSZACIVSA-N	276.292	-0.224	0	40	CBAB	
Cn1nc(C(=O)N2CC(OC[C@@H]3CCOC3)C2)ccc1=O	1565521906	GIRPEJAEIAGUKV-SNVBAGLBSA-N	293.323	-0.342	0	40	CBAB	
C[C@H](O)[C@@H](NC(=O)Nc1ncnc2[nH]cnc12)C(=O)O	1728071	LRLURXLUACWPAF-CRCLSJGQSA-N	280.244	-0.692	0	40	CBAB	
CC1(C)N=c2c(ncn2Cc2ccccc2)=C(C(N)=O)N1	1855284	LSTKZQVEXPIAGY-UHFFFAOYSA-N	283.335	-0.516	0	40	CBAB	
CNS(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1	2631671	MMRGZEQCLZAQTR-UHFFFAOYSA-N	272.282	-0.591	0	40	CBAB	
OC[C@@H]1O[C@@H](Oc2ccccc2Cl)[C@H](O)[C@H](O)[C@@H]1O	4275847	XVRYBMZGZZIPJY-VSSNEEPJSA-N	290.699	-0.481	0	40	CBAB	
COC(=O)CC[C@H](NC(=O)C1CCNCC1)C(=O)OC	6482243	FJPZVHIWQHLVHY-JTQLQIEISA-N	286.328	-0.403	0	40	CBAB	
Cc1nn(C)cc1S(=O)(=O)N1CCC(N)CC1	12357872	KBUNKQSIZUJYDW-UHFFFAOYSA-N	258.347	-0.160	0	40	CBAB	
Cn1nnc2c(=O)n(CC(=O)N3CCCCC3)cnc21	13531099	PLSSDGWRVWCTHP-UHFFFAOYSA-N	276.300	-0.463	0	40	CBAB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	14766604	RSZROFFHBBZJAD-VXGBXAGGSA-N	290.268	-0.024	0	40	CBAB	
C[C@@H]1COCCN1C(=O)CN(C)S(C)(=O)=O	44912180	VIWXKGXRUGKMFQ-MRVPVSSYSA-N	250.320	-0.875	0	40	CBAB	
NC(=O)N1CCC(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	52602969	OLMPAPMIAFFASW-SECBINFHSA-N	289.357	-0.920	0	40	CBAB	
C[C@H](O)CN1CCN(C(=O)[C@H](C)N2CCCCC2=O)CC1	71871508	IXNAJDJUEZWOPO-STQMWFEESA-N	297.399	-0.088	0	40	CBAB	
CN1CCC(n2nnc3c(=O)[nH]c(O)nc32)CC1	72221070	QXXCTZRCDGZKRX-UHFFFAOYSA-N	250.262	-0.513	0	40	CBAB	
COc1ccc(C(=O)N2CCO[C@](C)(C(N)=O)C2)cn1	72378274	HVKDQWBTELWEON-ZDUSSCGKSA-N	279.296	-0.193	0	40	CBAB	
CNC(=O)CN1CCO[C@H]2CN(Cc3ccncc3)C[C@H]21	96054326	ONHNPVVQONUJMF-KGLIPLIRSA-N	290.367	-0.287	0	40	CBAB	
CCOC[C@]12COC[C@H]1CN(C(=O)c1ncn(C)n1)C2	585108966	IJJRSWBBLLGWDR-ZWNOBZJWSA-N	280.328	-0.060	0	40	CBAB	
CC(C)C[C@H](N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O	5501034	XWOBNBRUDDUEEY-VHSXEESVSA-N	268.317	-0.105	0	40	CBAB	endogenous,in-man
COC(=O)[C@@H]1[C@@H](CO)ON2CCC(OC)(OC)[C@H]12	5519032	CPIBOWRXUISQIH-HLTSFMKQSA-N	261.274	-0.855	0	40	CBAB	
O=c1[nH]c(O)ncc1S(=O)(=O)NCCc1ccccc1	33327116	FDDSLIGZVWRPSF-UHFFFAOYSA-N	295.320	-0.004	0	40	CBAB	
CC(=O)Nc1nnc(S(=O)(=O)NCCN(C)C)s1	36182559	IAYFCTKIAVRTKH-UHFFFAOYSA-N	293.374	-0.664	0	40	CBAB	
CC(=O)N(C)CC(=O)N[C@@]1(C(=O)O)CCSC1	43510174	HGIFJWSPPQHJOV-JTQLQIEISA-N	260.315	-0.459	0	40	CBAB	
C[C@H](NC(=O)CNC[C@@H]1CN(C)CCO1)C1CC1	69589868	OPQJBAKBLCDTOF-CMPLNLGQSA-N	255.362	-0.179	0	40	CBAB	
CN1C[C@@H](C(=O)N2CCO[C@@H](CC(=O)O)C2)CC1=O	91293476	JJDAPWWXULEUGL-IUCAKERBSA-N	270.285	-0.833	0	40	CBAB	
Cn1cnn(CC(=O)NC[C@H](O)c2ccccc2F)c1=O	95457388	RBKNIVHZPWWEMJ-NSHDSACASA-N	294.286	-0.429	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(N)CN	218584180	XZENJZYTTXWSKX-DCAQKATOSA-N	258.318	-0.008	0	40	CBAB	
Cc1ncc(C(=O)N2CCN(C)[C@H](C(=O)N(C)C)C2)cn1	257270660	MVDLUIOXYMSTND-LBPRGKRZSA-N	291.355	-0.371	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cccnc1	257295013	QWPIKCDKOWZRBS-MNOVXSKESA-N	262.313	-0.512	0	40	CBAB	
CO[C@@H]1CCCC[C@@H](NC(=O)CN2CCOCC2)[C@H]1O	257309325	UAMUNLVJUGRABK-YRGRVCCFSA-N	286.372	-0.247	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@@H](Oc2ccncn2)C1	575611369	VXAVHMSAORKZQX-SNVBAGLBSA-N	264.285	-0.408	0	40	CBAB	
O=C(O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	3156362	HLDUHCYBUVVDOT-CHWFTXMASA-N	269.253	-0.764	0	40	CBAB	
O[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O	13917231	FOLRUCXBTYDAQK-PTEOKISQSA-N	268.265	-0.460	0	40	CBAB	in-vitro
COCCNC(=O)CNS(=O)(=O)N1CCCC[C@@H]1C	27963928	IVYRQJYNRTYSPW-JTQLQIEISA-N	293.389	-0.542	0	40	CBAB	
CC(=O)O[C@H]1[C@@H](CO)O[C@H](OC(C)=O)[C@@H]1OC(C)=O	34235340	BGAWRLZKVIFLKK-YTWAJWBKSA-N	276.241	-0.870	0	40	CBAB	
COCC(=O)N1CCN(Cc2nnc(C)o2)CC1	40540683	LFTNBDXXISLDCW-UHFFFAOYSA-N	254.290	-0.331	0	40	CBAB	
C[C@H](C(=O)O)N(C)C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	54052691	HVZZZMSFQUSTTE-RKDXNWHRSA-N	292.357	-0.411	0	40	CBAB	
COC(=O)Cc1nnn(CC(=O)Nc2nccs2)n1	58192037	VPAYUXUJHIKUHO-UHFFFAOYSA-N	282.285	-0.516	0	40	CBAB	
NC(=O)c1ccc(NCC(=O)N2CCNC2=O)cc1F	58305024	IODLWYNIKVSYRA-UHFFFAOYSA-N	280.259	-0.112	0	40	CBAB	
COC[C@H](O)CN(C)C(=O)N[C@@H]1CCCCNC1=O	65437127	ZEIACBBXYCRORL-NXEZZACHSA-N	273.333	-0.696	0	40	CBAB	
CN(C)c1ccnc([C@H]2CN(S(C)(=O)=O)CCO2)n1	72385112	HTESJIBYWLODOJ-SECBINFHSA-N	286.357	-0.125	0	40	CBAB	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	217364180	QYIJJSRUJPRAMP-ZJUUUORDSA-N	292.357	-0.770	0	40	CBAB	
Cn1nc(C(=O)N2CC[C@H](n3ccnn3)C2)ccc1=O	585321478	UJMHSRZJSNYHLJ-VIFPVBQESA-N	274.284	-0.541	0	40	CBAB	
COCC(=O)N[C@@H]1CN(Cc2scnc2C)C[C@H]1O	1190588049	CDYPRZHGBCRGHQ-NXEZZACHSA-N	285.369	-0.241	0	40	CBAB	
CC1(c2ccc(F)cc2)C2C(=O)NC(=O)C1C(=O)NC2=O	1624729	SSTNYNLSWGLCDP-UHFFFAOYSA-N	290.250	-0.371	0	40	CBAB	
CNC(=S)NCCNC(=O)c1cc(C)n(C)n1	2740945	KVZNHNUWBGWQSA-UHFFFAOYSA-N	255.347	-0.448	0	40	CBAB	
CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)O	4899614	FUOGXAQMNJMBFG-WPRPVWTQSA-N	271.317	-0.920	0	40	CBAB	
CCOC(=O)CNC(=O)CSc1nc(C)cc(=O)[nH]1	9927132	YSESFHJJGDBGCT-UHFFFAOYSA-N	285.325	-0.150	0	40	CBAB	
COC(=O)[C@@H]1C[C@@H](O)CN1C[C@@H](O)C(F)(F)F	13398224	OFCMVPOHBJFJAO-DSYKOEDSSA-N	257.208	-0.482	0	40	CBAB	
COc1ccc(S(=O)(=O)N2CCN(CCN)CC2)cc1	20181689	NCJYPJMCKTUWDG-UHFFFAOYSA-N	299.396	-0.040	0	40	CBAB	
C[C@H](CO)NC(=O)Nc1ccc(S(C)(=O)=O)nc1	44952716	ZQEFKXXXJUMLCW-SSDOTTSWSA-N	273.314	-0.013	0	40	CBAB	
CCN(CC)CC(=O)N1CCN(CCC(=O)O)CC1	71859369	XKHDPWNNBREMGT-UHFFFAOYSA-N	271.361	-0.053	0	40	CBAB	
CN1CCC[C@H](c2nnc3n2CCN(CC(N)=O)CC3)C1	72367796	DQNRMGQSHWBMDD-NSHDSACASA-N	292.387	-0.569	0	40	CBAB	
O=C(O)[C@H]1COCCN1S(=O)(=O)c1cncc(F)c1	88377003	RISUQVHTCARGRD-SECBINFHSA-N	290.272	-0.305	0	40	CBAB	
O=C1NC[C@H](C(=O)N[C@H]2COc3ccccc3C2)N1	89857898	DGFBPPMYRSQCOK-NXEZZACHSA-N	261.281	-0.212	0	40	CBAB	
CCS(=O)(=O)CCNC(=O)c1cc2n(n1)CCCO2	90626805	HUELGQZGVMPQQV-UHFFFAOYSA-N	287.341	-0.170	0	40	CBAB	
CC(=O)NCc1cncc([C@@H]2CCCN2CC(N)=O)n1	257201402	AHODGQZBSSITDL-LBPRGKRZSA-N	277.328	-0.265	0	40	CBAB	
NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)Cn1cccn1	257264063	LSSUGWWMKYUGHB-ZJUUUORDSA-N	265.317	-0.923	0	40	CBAB	
NC(=O)C(=O)NCC1CCN([C@H]2CCOC2)CC1	575415587	DXHFDRAIKLIACR-JTQLQIEISA-N	255.318	-0.911	0	40	CBAB	
CC(C)N1CCO[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]21	1565547534	JVPAKXVJVKCMRU-MNOVXSKESA-N	279.344	-0.251	0	40	CBAB	
Cc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1C	4010856	QUNVURUBSSMPMA-ZSLBOAEBSA-N	284.308	-0.518	0	40	CBAB	
CC(=O)N[C@@H]1[C@@H](Oc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O	12796885	ZUJDLWWYFIZERS-HTOAHKCRSA-N	297.307	-0.991	0	40	CBAB	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N(C)C	46034437	ONJSWXFUJGWOSI-SSDOTTSWSA-N	260.319	-0.825	0	40	CBAB	
C[C@@H](C(=O)NCCN)N1C(=O)c2ccccc2C1=O	74319820	JQDWKFUYPKFJKC-QMMMGPOBSA-N	261.281	-0.254	0	40	CBAB	
CC(=O)N1CCC(N2CCN3C(=O)NC[C@H]3C2)CC1	85436141	NKMJAIRRQMFUEQ-LBPRGKRZSA-N	266.345	-0.293	0	40	CBAB	biogenic,in-vitro
CC(=O)N1CCC(NS(=O)(=O)N2CCOCC2)CC1	89930489	ATMCBHOJRVKGEA-UHFFFAOYSA-N	291.373	-0.836	0	40	CBAB	
C[C@H]1CN(C(=O)Cn2nc(O)ccc2=O)CCO1	89941135	XEVHNOJUHIHTKM-QMMMGPOBSA-N	253.258	-0.804	0	40	CBAB	
O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NN1CCOCC1	102175759	RSYQDTZLLQSHGK-XKNYDFJKSA-N	268.269	-0.996	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2ncccn2)[C@@H]1O	585285636	PPLMWELNMKKLJP-BBBLOLIVSA-N	267.285	-0.771	0	40	CBAB	
CN1C[C@@H]2COCCN2C2(C1)CN(C(=O)C1CC1)C2	604381184	FJLFDWRUYGCWTR-GFCCVEGCSA-N	265.357	-0.376	0	40	CBAB	biogenic,in-vitro
CN1C[C@]2(CCN(C(=O)c3cnccn3)C2)COCC1=O	2037984713	LBHJRKPHUFEWSA-AWEZNQCLSA-N	290.323	-0.203	0	40	CBAB	
Cn1c(N)c(C(=O)C(F)(F)F)c(=O)n(C)c1=O	1559200	KEVBWIREDXRWSV-UHFFFAOYSA-N	251.164	-0.589	0	40	CBAB	
COC(=O)[C@@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	6972397	YIMWFNIPGPCRBO-ZCFIWIBFSA-N	266.257	-0.832	0	40	CBAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)NC[C@H]1CCCO1	47594390	FQQUJEDQRXXAOS-NXEZZACHSA-N	276.358	-0.101	0	40	CBAB	
O=C(NCCO)C(=O)Nc1cccc(-n2cnnc2)c1	49549577	OFOUEENTSCDJGU-UHFFFAOYSA-N	275.268	-0.686	0	40	CBAB	
C[C@H]1C(=O)NCCN1[C@@H]1CCN(CC(F)(F)F)C1=O	78641148	HCGFKJCALJECSW-JGVFFNPUSA-N	279.262	-0.030	0	40	CBAB	
CNCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C	105861033	ZVZAPCLQHJKFKU-UHFFFAOYSA-N	265.317	-0.201	0	40	CBAB	
C[C@H](O)CNC(=O)c1ccc(C(=O)NC[C@H](C)O)cc1	1705778	ROHSLYYOPPECMM-UWVGGRQHSA-N	280.324	-0.092	0	40	CBAB	
Cc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1C	4010855	QUNVURUBSSMPMA-RYMFRWLXSA-N	284.308	-0.518	0	40	CBAB	
O[C@H]1COCC[C@@](O)(CNCc2ccccc2)[C@H]1O	5437753	HLWVESJXAGZNCN-MELADBBJSA-N	267.325	-0.351	0	40	CBAB	
O=C1CC[C@H](N2C(=O)c3ccccc3[C@@H]2O)C(=O)N1	38351905	ZCJDRBLJNPFHHK-CABZTGNLSA-N	260.249	-0.062	0	40	CBAB	
Cc1nn(C)c2cnn(CC(=O)N3CCOCC3)c12	40714591	PPLCMLQVXBQRBW-UHFFFAOYSA-N	263.301	-0.063	0	40	CBAB	
CCn1cnnc1CNC(=O)[C@@H]1CCC(=O)NC1	69417746	GKZOCCVJHWZXSP-MRVPVSSYSA-N	251.290	-0.560	0	40	CBAB	
C[C@@H](C(=O)NCCCN(C)S(C)(=O)=O)n1cccn1	69455658	KKLYRGWGZVAFNN-JTQLQIEISA-N	288.373	-0.158	0	40	CBAB	
Cc1noc(C[C@H]2C[C@H]3CN(S(C)(=O)=O)C[C@H]3O2)n1	96220241	ROGKVGOSHBRBBJ-IVZWLZJFSA-N	287.341	-0.031	0	40	CBAB	
CCOC(=O)C1(C(=O)OCC)C[C@H]1S(C)(=O)=O	217957056	HAJREURJAJNPPV-SSDOTTSWSA-N	264.299	-0.084	0	40	CBAB	
COc1nccn2c(CNC(=O)c3ccnn3C)nnc12	239593155	DRPKWYBSBHIUCP-UHFFFAOYSA-N	287.283	-0.204	0	40	CBAB	
CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]2O1	1565542946	LPMLUSNWHOJKPH-PGTPCPKXSA-N	282.340	-0.491	0	40	CBAB	
Cn1ncnc1CN1CCN(c2ccncn2)CC1	2086875507	QAJAAQGBDMIJPJ-UHFFFAOYSA-N	259.317	-0.073	0	40	CBAB	
O=C(O)CNC(=O)CCCn1nnc2ccccc2c1=O	2241847	OTEICTHGRAIPPX-UHFFFAOYSA-N	290.279	-0.228	0	40	CBAB	
Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)nc1NC1CC1	5496603	ORTHDJXORJWHLG-DCAQKATOSA-N	281.312	-0.233	0	40	CBAB	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H](C)N(C)[C@H]1C	17027496	WLQFHSNVPVXSLV-SPJNRGJMSA-N	257.286	-0.144	0	40	CBAB	
Cc1nn(C)cc1S(=O)(=O)NCCN1CCOCC1	23135414	WGIIGXXBGZIABI-UHFFFAOYSA-N	288.373	-0.661	0	40	CBAB	
COCCCN1CN=C(NS(=O)(=O)C(C)C)NC1	40387304	SLFPNHOMGXHHMJ-UHFFFAOYSA-N	278.378	-0.473	0	40	CBAB	
COC(=O)c1[nH]c(=O)[nH]c(=O)c1I	40566613	GPLIKJXNEXUIGI-UHFFFAOYSA-N	296.020	-0.546	0	40	CBAB	
CC[C@@H](C)[C@@H](NC(=O)CN(C)CCO)C(=O)OC	49634031	JBBZLJSCQFDQSS-MWLCHTKSSA-N	260.334	-0.386	0	40	CBAB	
CC(=O)N[C@H]1CCCN([C@@H](C)C(=O)N2CCOCC2)C1	95951781	AMXYVLIPGBJOFE-AAEUAGOBSA-N	283.372	-0.166	0	40	CBAB	
O=C(CNc1ncnc2c1cnn2CCO)N1CCCC1	97200209	KZLYIRPRLOFBBY-UHFFFAOYSA-N	290.327	-0.147	0	40	CBAB	
C[C@@H](O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	143094656	XBOGARDIMVJTKF-XCBNKYQSSA-N	253.254	-0.115	0	40	CBAB	
CC(=O)NC[C@]1(O)CCN(C(=O)c2ccccc2)C[C@H]1O	257264868	LWHWAYVWPILGJS-UKRRQHHQSA-N	292.335	-0.239	0	40	CBAB	
CN1CCC(C(=O)N2CCO[C@@](C)(C(N)=O)C2)CC1	257325149	WRRQKIRCAMAVJK-CYBMUJFWSA-N	269.345	-0.569	0	40	CBAB	
C=CS(=O)(=O)NCCN1CCCS1(=O)=O	667988062	SAWNDEZGQZTKMT-UHFFFAOYSA-N	254.333	-0.915	0	40	CBAB	
O=C(COC(=O)CCc1c[nH]c(=O)[nH]1)Nc1ncccn1	4475655	OWTODHMMSULSBO-UHFFFAOYSA-N	291.267	-0.393	0	40	CBAB	
CCN(CC)CCN(S(C)(=O)=O)S(C)(=O)=O	5469530	CIACGPVDNFWRBY-UHFFFAOYSA-N	272.392	-0.451	0	40	CBAB	
C[C@@H]1CC(=O)N=C(SC[C@@H](O)COCCO)N1	5676760	RWESNHMNEORONR-SFYZADRCSA-N	262.331	-0.646	0	40	CBAB	
CN(C)C(=O)Cc1ccccc1NCC(=O)NC(N)=O	49066479	DQIABQUTULHFDK-UHFFFAOYSA-N	278.312	-0.076	0	40	CBAB	
O=C(NCc1nnc2c(O)nccn12)c1cnc[nH]1	253401182	MOTWCWABXZMWDP-UHFFFAOYSA-N	259.229	-0.517	0	40	CBAB	
Cc1nc(CC(=O)N2C[C@@H]3NC(=O)CO[C@H]3C2)cs1	257235381	GXPJIDSMUPKGCH-UWVGGRQHSA-N	281.337	-0.280	0	40	CBAB	
COC(=O)[C@]12[C@H](O)[C@@H](O)C[C@H](O[C@H]1C(C)=O)[C@@H]2C	257624614	XOZSSHRNIMMPOJ-RABQGXCTSA-N	258.270	-0.736	0	40	CBAB	biogenic,in-vitro
CCCN(CC(=O)NC(=O)NCC)[C@H]1CC(=O)N(C)C1=O	282515500	OYPKKJWWIXRRFI-VIFPVBQESA-N	298.343	-0.699	0	40	CBAB	
CN1C[C@H]2Cc3nnc(C(=O)NC4CC4)n3C[C@H]2C1	306129743	ILNYEJCSAZRHOQ-RKDXNWHRSA-N	261.329	-0.096	0	40	CBAB	
O=c1c(=O)n(N2CCOCC2)ccn1CC1CC1	1775966566	LPIQTSGSULPOLI-UHFFFAOYSA-N	251.286	-0.612	0	40	CBAB	
C[C@H]1CCCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)C1	1424609	BGNDXNHCNARXHQ-ZETCQYMHSA-N	267.285	-0.007	0	40	CBAB	
Nc1nc(SCC(=O)Nc2nonc2N)n[nH]1	2192463	RGXAOIIKHSJZTR-UHFFFAOYSA-N	256.251	-0.917	0	40	CBAB	
COCCNC(=O)CSc1nc(N)cc(N)n1	3605693	LSSVXOIHDBQCKE-UHFFFAOYSA-N	257.319	-0.504	0	40	CBAB	
Cc1cc(=O)n(C)c(=O)n1CCCCCCNCCO	4577116	UDBZIOBVDRTULO-UHFFFAOYSA-N	283.372	-0.002	0	40	CBAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)O[C@@H]1CCOC1=O	6149676	HZFRMYPVDFMFJJ-MRVPVSSYSA-N	296.279	-0.290	0	40	CBAB	
CC[C@@H](CO)NC(=O)C(=O)NCCCOC(C)C	7073641	ZKMPERHUZNMPTG-JTQLQIEISA-N	260.334	-0.195	0	40	CBAB	
O=C(CNC(=O)N1CC(O)=Nc2ccccc21)NCCO	9184004	FLEQKSWMNKHGSE-UHFFFAOYSA-N	292.295	-0.087	0	40	CBAB	
COC[C@@H](O)CN1CCO[C@H](c2nc(C)n[nH]2)C1	76051524	SXQZOADTKPAMOJ-UWVGGRQHSA-N	256.306	-0.506	0	40	CBAB	
C[C@@H](C(=O)N1CCOCC1)N1CCn2ccnc2C1	97201655	XOURBWSGCNCOOK-NSHDSACASA-N	264.329	-0.054	0	40	CBAB	
O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)c1ccnnc1	257221756	DQKCYEDCBZHLIK-JHJVBQTASA-N	292.339	-0.570	0	40	CBAB	
CC(=O)N1CCO[C@@](C)(C(=O)NCc2noc(C)n2)C1	257341895	ZMISSEQAYRZTTA-GFCCVEGCSA-N	282.300	-0.368	0	40	CBAB	
O=C(NC[C@H]1CC[C@@]2(CNCCOC2)O1)c1cnccn1	299850966	QUXYBMRYSRDPLL-RISCZKNCSA-N	292.339	-0.256	0	40	CBAB	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)OCC	3156337	CIQHHUCFNCOLTC-YUMQZZPRSA-N	294.329	-0.356	0	40	CBAB	
NC(=O)NC(=O)COC(=O)c1ccc(O)cc1O	3529511	VXFDSZWVFXIIQC-UHFFFAOYSA-N	254.198	-0.551	0	40	CBAB	
CN(c1ccccc1)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O	4480003	FGZHLKZOOZQMJM-UHFFFAOYSA-N	281.293	-0.112	0	40	CBAB	
CCCCN1C(=O)[C@@H]2NN=C(C(=O)OCC)[C@@H]2C1=O	5091282	YXZHJOOXNVZNML-HTQZYQBOSA-N	267.285	-0.338	0	40	CBAB	
CC(C)[C@H](Sc1nc(=O)[nH]n1C)C(=O)NC(N)=O	29747889	DZFOAHWUMKQTSK-YFKPBYRVSA-N	273.318	-0.580	0	40	CBAB	
CN(C)C(=O)N1CCN(C(=O)[C@H]2CCCNC2)CC1	37819371	OUOGODSBBXXITH-NSHDSACASA-N	268.361	-0.188	0	40	CBAB	
CCN(CC)CC(=O)c1c(N)n(CC)c(=O)[nH]c1=O	40463452	AGRYDMDAXJDWLM-UHFFFAOYSA-N	268.317	-0.337	0	40	CBAB	
CN(C)C[C@@H]1CN(CCCS(C)(=O)=O)CCO1	72267619	ZMGUWUXWLJSVID-LLVKDONJSA-N	264.391	-0.317	0	40	CBAB	
CN(C(=O)NCCN1CCCC1)[C@H]1CCS(=O)(=O)C1	89335175	JQASROFQUKWQKQ-NSHDSACASA-N	289.401	-0.089	0	40	CBAB	
CN1CCO[C@H]2CN(C(=O)c3ccn(C)n3)C[C@H]21	96081675	KMDRVKBWTSCCGS-MNOVXSKESA-N	250.302	-0.425	0	40	CBAB	
CCOCC(=O)N1Cc2ccnn2[C@@H](CC(=O)NC)C1	585095140	DVESPIDKOSUWSH-NSHDSACASA-N	280.328	-0.061	0	40	CBAB	
CCCN(C(=O)c1ccnnc1)[C@@H]1COC[C@@H](O)[C@H]1O	643585471	NRAVDOBQKFMJHS-UTUOFQBUSA-N	281.312	-0.551	0	40	CBAB	
OC[C@@H](O)[C@@H]1O[C@@H](c2ccccc2)O[C@H](CO)[C@@H]1O	2539783	UZTHQPNUYCELPZ-BNDIWNMDSA-N	270.281	-0.824	0	40	CBAB	
CCOc1ccc(N[C@]2(CO)OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	4773149	YLZQUQLHUPJLOJ-AAVRWANBSA-N	299.323	-0.701	0	40	CBAB	
CCCc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	5807494	AAMHBONTDOHMLX-NJVJYBDUSA-N	298.335	-0.182	0	40	CBAB	
O=C1NC2=C(C(=O)N(CCO)C2)[C@@H](c2ccc(O)cc2)N1	7736436	QLXAUUDCQFOXRK-GFCCVEGCSA-N	289.291	-0.165	0	40	CBAB	
CCCNC(=O)CNC(=O)C(=O)NCc1ccco1	9645870	BNVJGORQJADKDK-UHFFFAOYSA-N	267.285	-0.462	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(CC(=O)Nc2ccccn2)CCO1	19747062	QSVVXOULQVTOAO-CQSZACIVSA-N	292.339	-0.143	0	40	CBAB	
CN(Cc1cnn(C)c1)C(=O)c1ccc(=O)n(C)n1	24472938	VYAFRBGEPNBAHB-UHFFFAOYSA-N	261.285	-0.214	0	40	CBAB	
Cn1ncc2c(N3CCS(=O)(=O)C3)ncnc21	35681999	UECIYWDNWPSFIX-UHFFFAOYSA-N	253.287	-0.444	0	40	CBAB	
CCN1CCO[C@@H](CNCCS(C)(=O)=O)C1	69663706	OGNWFEVLYUCKBX-JTQLQIEISA-N	250.364	-0.659	0	40	CBAB	
O=C1CNC(=O)N1CCN1CCCC[C@H]1Cn1cncn1	71876334	JEKHNMRMQNBOIA-NSHDSACASA-N	292.343	-0.316	0	40	CBAB	
C[C@](O)(CO)CNC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1	90287183	BPZYBVZQMVUCJG-BXUZGUMPSA-N	284.356	-0.506	0	40	CBAB	
O=C(COc1cccc(F)c1)N[C@@H]1COC[C@@H](O)[C@H]1O	643585081	ITNUZBAAHWZFAJ-WZRBSPASSA-N	285.271	-0.559	0	40	CBAB	
CCOC(=O)C1=C(c2nnn[nH]2)C(C)(C)OC1=O	4717450	ZHTIRBMBONOAJT-UHFFFAOYSA-N	252.230	-0.148	0	40	CBAB	
CNC(=O)c1nnn(-c2ccc3c(c2)OCCO3)c1N	4985066	FMOGFTLZLLIAQO-UHFFFAOYSA-N	275.268	-0.020	0	40	CBAB	
CSC1=CS(=O)(=O)[C@H]2SC(=N)N[C@]12O	5676561	LDNNDYTWOBJNPD-XINAWCOVSA-N	252.342	-0.095	0	40	CBAB	
CN(C)c1nc(N)nc(COC(=O)[C@H]2CCCO2)n1	24978533	GEMSOIINHJSILI-SSDOTTSWSA-N	267.289	-0.258	0	40	CBAB	
CN(CCCC(=O)O)C(=O)[C@H]1CCCN1S(C)(=O)=O	36980409	GRODTTYIFKCLCL-SECBINFHSA-N	292.357	-0.266	0	40	CBAB	
NC(=O)NC[C@H]1CCCN(C[C@@H](O)Cn2cccn2)C1	48275633	ZCGIZIWFHCCOKC-VXGBXAGGSA-N	281.360	-0.376	0	40	CBAB	
CC(=O)NCCCNS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1	48433673	AZJMUTKSVHFIMB-UWVGGRQHSA-N	293.389	-0.544	0	40	CBAB	
C[C@H]1CCCN1CC(=O)NCCN1CCOCC1	72293089	DYENBLISUFFMGD-LBPRGKRZSA-N	255.362	-0.081	0	40	CBAB	
C[C@@H](O)CCN(C)C(=O)NCCN1CCOCC1	79101181	GTKSVMPUAIJGLE-LLVKDONJSA-N	259.350	-0.269	0	40	CBAB	
COC(=O)[C@@H](O)CNS(=O)(=O)c1ccc(C)c(F)c1	95452535	AGBFLQIQLGPFMO-JTQLQIEISA-N	291.300	-0.054	0	40	CBAB	
NC(=O)N1Cc2nccn2C[C@H](Cn2cncn2)C1	96188667	UUVHXMDTTFVUQT-VIFPVBQESA-N	261.289	-0.315	0	40	CBAB	
CN1C[C@@H]2[C@@H](C(=O)N(C)C)CCS(=O)(=O)[C@@H]2C1	96250924	BSAMMUDEFRDWFD-IVZWLZJFSA-N	260.359	-0.561	0	40	CBAB	
O=S(=O)(N[C@@H]1CCN2CCCC[C@H]12)N1CCOCC1	106562682	ZDRWTOJRZSWFHH-VXGBXAGGSA-N	289.401	-0.220	0	40	CBAB	
CCS(=O)(=O)NCCn1nnc2ccccc2c1=O	225798475	HQGOLIMLRRJWNS-UHFFFAOYSA-N	282.325	-0.269	0	40	CBAB	
O=S1(=O)C[C@H]2C[C@H]1CN2S(=O)(=O)N1CCCC1	575617010	UZMSHBBHLCUENO-BDAKNGLRSA-N	280.371	-0.802	0	40	CBAB	
Cn1cnc(C(=O)N2CCC3(CCNC3=O)CC2)n1	1565542314	KOZYYMRHIPNDBI-UHFFFAOYSA-N	263.301	-0.443	0	40	CBAB	
N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)O	1579640	HWMGTNOVUDIKRE-VHSXEESVSA-N	280.280	-0.400	0	40	CBAB	endogenous,in-man
CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)NC(=O)[C@@H]12	5044514	WVLMWQONYHDZJY-XHGVETGHSA-N	295.247	-0.965	0	40	CBAB	
C[C@H]1CC(=O)N=C(SC[C@@H](O)COCCO)N1	5677346	RWESNHMNEORONR-YUMQZZPRSA-N	262.331	-0.646	0	40	CBAB	
Cn1c(=O)n(C)c2cc3c(cc21)NC(=O)CS3(=O)=O	15869294	MLIWNDYHIXQHOJ-UHFFFAOYSA-N	281.293	-0.397	0	40	CBAB	
Cn1ncc2c(=O)n(CC(=O)NCC(F)(F)F)cnc21	48331509	IANBEYZAOCIRML-UHFFFAOYSA-N	289.217	-0.192	0	40	CBAB	
CCN1C[C@H](C(=O)N2CC[C@@H](C(=O)O)C2)CC1=O	62119123	IVARKYYZOJXJAD-RKDXNWHRSA-N	254.286	-0.212	0	40	CBAB	
C[C@@H](C(=O)NC(N)=O)N1CCC[C@H](C2OCCO2)C1	69416095	QYGAHBIWKNNLTM-IUCAKERBSA-N	271.317	-0.345	0	40	CBAB	
C[C@H](O)CN1CCN(C(=O)c2ccc(N(C)C)nn2)CC1	71875853	ULVHHPBGQVWTOI-NSHDSACASA-N	293.371	-0.319	0	40	CBAB	
CN(C)S(=O)(=O)N1CCO[C@H](c2cnccn2)C1	72382255	SURCWTSXZHBJSZ-JTQLQIEISA-N	272.330	-0.344	0	40	CBAB	
COCCNCC(=O)N1CCN(C)C(=O)C1(C)C	94866196	ZMCYBNVSMJYQAD-UHFFFAOYSA-N	257.334	-0.698	0	40	CBAB	
COc1ccc(O[C@@H]2CCN(C(=O)CNC(C)=O)C2)nn1	225438405	BAFBWABGAZLSIA-SNVBAGLBSA-N	294.311	-0.399	0	40	CBAB	
CN1CCN(C(=O)CCN2CCCC2)C[C@@H](C(N)=O)C1	257287238	PPDBLWWQEWCKMJ-LBPRGKRZSA-N	282.388	-0.652	0	40	CBAB	
Cc1ccc([C@@]2(CO)OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	4991076	SIAXWPJCMIDWAP-FDYHWXHSSA-N	254.282	-0.704	0	40	CBAB	
O=C(NCCO)[C@H]1CCCN(c2ncnc3[nH]cnc23)C1	8791933	CYUHJGYRPKFALS-VIFPVBQESA-N	290.327	-0.322	0	40	CBAB	biogenic
CC1=C(C(N)=O)[C@@H](c2ccnn2C)N2NC=NC2=N1	13960862	DHJMJADROLEVOO-SECBINFHSA-N	259.273	-0.561	0	40	CBAB	
Cn1ncc(NC(=O)CCCC(=O)O)c1C(N)=O	16989385	CXDLCAPZEVECII-UHFFFAOYSA-N	254.246	-0.288	0	40	CBAB	
C[C@H]1[C@H](N2CCOCC2)[N+]([O-])=C2CCc3nonc3[C@]21O	19288255	MKTSMGVCGMWVPO-ZEGGKSINSA-N	294.311	-0.537	0	40	CBAB	
Cc1cc(CN(C)C(=O)CN(C)S(C)(=O)=O)no1	47665498	IPULAOIVMJXZOW-UHFFFAOYSA-N	275.330	-0.167	0	40	CBAB	
O=C(O)[C@@H]1COCCN1C(=O)Cc1cccnc1	88374475	JQGWGMVTPJFGGE-JTQLQIEISA-N	250.254	-0.064	0	40	CBAB	
CS(=O)(=O)NCCNc1nc2ccccc2c(=O)[nH]1	97995004	SCMPUZQTUHKVER-UHFFFAOYSA-N	282.325	-0.116	0	40	CBAB	
CCN(CC)S(=O)(=O)N1CCO[C@](C)(C(N)=O)C1	205676798	JKFLZNCETAYUCD-JTQLQIEISA-N	279.362	-0.851	0	40	CBAB	
CCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)C(=O)C1	217347391	KQHIZLVIJBAJDC-SECBINFHSA-N	274.342	-0.746	0	40	CBAB	
Cc1ccccc1-c1nnn(CC(=O)NCC(=O)O)n1	554500940	NRUVAGTZIVZXTQ-UHFFFAOYSA-N	275.268	-0.151	0	40	CBAB	
CCOCC(=O)N1CC2(C1)CN(C)[C@@H](C(=O)N(C)C)CO2	575403444	IHDUBLRALICOCU-LLVKDONJSA-N	299.371	-0.977	0	40	CBAB	
O=C(Cc1ccc(F)cc1)N[C@@H]1COC[C@@H](O)[C@H]1O	643585221	USIBXFDEDQWCOO-WZRBSPASSA-N	269.272	-0.395	0	40	CBAB	
Nc1ncnc2c1ncn2[C@H]1C[C@H](CO)[C@@H](F)[C@H]1O	1569989288	NDROMHJTAIXALV-AYHNYZOXSA-N	267.264	-0.339	0	40	CBAB	
COC(=O)c1nn(CC(N)=O)cc1Br	2755819	WKIKYHVFBSWJRF-UHFFFAOYSA-N	262.063	-0.083	0	40	CBAB	
CCN(CC)CCCN[C@@H]1CS(=O)(=O)C[C@H]1O	4129606	JAEFETPFAVEXLA-GHMZBOCLSA-N	264.391	-0.534	0	40	CBAB	
C[C@H](C(=O)N1CCOCC1)[C@@H]1SC(=O)NC1=O	4316932	IZMUMBFIBIIFSV-BQBZGAKWSA-N	258.299	-0.167	0	40	CBAB	
CNC(=O)C(=O)NC[C@H]1COC2(CCCCC2)O1	5351609	BCGCKOBSNOOIIS-VIFPVBQESA-N	256.302	-0.076	0	40	CBAB	
CN(C)c1nc(N)nc(CN2C(=O)[C@H]3CCCN3C2=O)n1	9497680	MZILYVVFPJYSAF-SSDOTTSWSA-N	291.315	-0.554	0	40	CBAB	
COc1ccccc1NC(=O)C(=O)NN1CCN(C)CC1	9995451	IARWIIMGJSZLIY-UHFFFAOYSA-N	292.339	-0.088	0	40	CBAB	
COCCN(C(C)=O)[C@@H](CC(=O)OC)C(=O)OC	11667524	IOODETPBTKPHGO-VIFPVBQESA-N	261.274	-0.414	0	40	CBAB	
C[C@@H]1C2C(N(CO)C(=O)N1C)N(CO)C(=O)N(C)[C@@H]2C	36359573	HAMOIATXTLNGEM-LGUIWLBCSA-N	286.332	-0.660	0	40	CBAB	
O=C(NCCn1nc2ccccn2c1=O)c1cc[nH]n1	65403217	HIQJPGPXYVMNDP-UHFFFAOYSA-N	272.268	-0.351	0	40	CBAB	
CN(C)C(=O)c1cnn(CC2CCN(CC(N)=O)CC2)c1	72367803	ZQWBAWGLLFTSLH-UHFFFAOYSA-N	293.371	-0.218	0	40	CBAB	
CC(=O)N1CCO[C@H](c2cncc(CCC(N)=O)n2)C1	72378974	HULHHJFUTWRQGE-LBPRGKRZSA-N	278.312	-0.186	0	40	CBAB	
CCn1ncc(N)c1C(=O)NCCCN1CCOCC1	87873360	YVTKVVNEVVPFJX-UHFFFAOYSA-N	281.360	-0.063	0	40	CBAB	
O=C(CN1CCN(CCO)CC1)NCc1ccco1	96806833	CCEKYFZCMYQCCU-UHFFFAOYSA-N	267.329	-0.494	0	40	CBAB	
COc1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)O)cn1	218761439	XMFRVXMRPWHRDC-JTQLQIEISA-N	277.284	-0.006	0	40	CBAB	
Cc1cnc(C(=O)N2CCN(C(C)C)[C@@H](C(N)=O)C2)cn1	257301865	SAGQYPXANIXQEH-GFCCVEGCSA-N	291.355	-0.195	0	40	CBAB	
CCN(CC)C[C@@H]1OC[C@H](NS(C)(=O)=O)[C@H]1O	514289334	QMIBMFORLSVKHA-LPEHRKFASA-N	266.363	-0.994	0	40	CBAB	biogenic,in-vitro
CO[C@@H]1CCN(CC(=O)N(C)C)C[C@H]1CC(N)=O	585275004	SXFQQBADBDLPHF-NXEZZACHSA-N	257.334	-0.713	0	40	CBAB	
CC(C)C[C@@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)O	1786143	JYOAXOMPIXKMKK-HTQZYQBOSA-N	259.306	-0.805	0	40	CBAB	endogenous,in-man
CN(C)c1nc(SC[C@H](N)C(=O)O)nc(N(C)C)n1	5698888	WKBQNNWWFGYCFN-LURJTMIESA-N	286.361	-0.492	0	40	CBAB	
CCc1cnc2c(c1OC)c(=O)n(CC(N)=O)c(=O)n2C	9571512	MNRKQHVXKVRTHO-UHFFFAOYSA-N	292.295	-0.849	0	40	CBAB	
N[C@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O	14824920	CIQHWLTYGMYQQR-MRVPVSSYSA-N	261.255	-0.177	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)c1	32917490	JIICRKFZVKRUKY-MRVPVSSYSA-N	273.314	-0.095	0	40	CBAB	
COc1ccc(NC(=O)C(=O)NCCN(C)C)cn1	40266323	BWVFRGUUTYBOCT-UHFFFAOYSA-N	266.301	-0.294	0	40	CBAB	
CS(=O)(=O)NC1=NCN(Cc2ccncc2)CN1	40387272	DCGUSBOSBSVUGT-UHFFFAOYSA-N	269.330	-0.693	0	40	CBAB	
O=C(CN1CSCC1=O)N[C@]1(C(=O)O)CCSC1	43510760	TXNKUZBPEASMNS-SNVBAGLBSA-N	290.366	-0.404	0	40	CBAB	
CCN1C[C@@H](C(=O)N2CC[C@@H](C(=O)O)C2)CC1=O	62119124	IVARKYYZOJXJAD-BDAKNGLRSA-N	254.286	-0.212	0	40	CBAB	
Cc1cnc(S(=O)(=O)CC(=O)NC[C@@H]2CCCO2)nc1	95352901	ZLDSPQGJKPDQJZ-JTQLQIEISA-N	299.352	-0.146	0	40	CBAB	
CNC(=O)c1cnc2n1CCN(Cc1cnn(C)c1)C2	96068865	PWJIUVPEWHYILN-UHFFFAOYSA-N	274.328	-0.008	0	40	CBAB	
CCN1C(=O)C[C@H]2[C@H]1CCN2S(=O)(=O)c1cn(C)cn1	96183787	NOQBQSWYHCAMOU-ZJUUUORDSA-N	298.368	-0.196	0	40	CBAB	
O=C(O)[C@H]1CCN(S(=O)(=O)c2ccc[nH]c2=O)C1	96516509	BSRYWLCBFMFKJH-ZETCQYMHSA-N	272.282	-0.530	0	40	CBAB	
C[C@@H](O)[C@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)C(=O)O	104850913	CSKWDHJGNZIGSK-NESWFBESSA-N	283.280	-0.541	0	40	CBAB	
Cc1c(CCC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)cnn1C	257204848	AWNPCBXDBHRJOO-CHWSQXEVSA-N	280.372	-0.206	0	40	CBAB	
CN1CCC(C(=O)N2CCO[C@](C)(C(N)=O)C2)CC1	257325150	WRRQKIRCAMAVJK-ZDUSSCGKSA-N	269.345	-0.569	0	40	CBAB	
CCN(C(=O)/C=C/c1ccnn1C)[C@@H]1COC[C@@H](O)[C@H]1O	585285332	BFPBORKAAQEAQU-TUAJAWCASA-N	295.339	-0.598	0	40	CBAB	
CC(C)N(C)CC(=O)N1CCC2(CC1)CNC(=O)CO2	1142586739	KAQCMOUPDOEGSL-UHFFFAOYSA-N	283.372	-0.166	0	40	CBAB	
CC(C)[C@@H](NC(=O)C1(NC(=O)CN)CCCC1)C(=O)O	4896133	FQPVPJQGAAPMDX-SNVBAGLBSA-N	285.344	-0.401	0	40	CBAB	
O=C(NCCCO)C(=O)NCc1ccc(F)cc1	9912009	MQLWZKMSZJQBEJ-UHFFFAOYSA-N	254.261	-0.060	0	40	CBAB	
Cc1nnc(NC(=O)CCn2ccc(=O)[nH]c2=O)s1	11905145	GPNPYSOVMGMCTQ-UHFFFAOYSA-N	281.297	-0.275	0	40	CBAB	
CN(C)NC(=S)NC[C@@H]1CCS(=O)(=O)C1	40166940	WQWCVESBUSXEGJ-ZETCQYMHSA-N	251.377	-0.638	0	40	CBAB	
CC(=O)N1CCCN(C(=O)[C@H]2CCN(C)C(=O)C2)CC1	44402343	CCHLSGCZHQIQLD-LBPRGKRZSA-N	281.356	-0.064	0	40	CBAB	
COc1ncccc1NC(=O)C(=O)NCCOCCO	44922037	ANISXOPNZMMZCQ-UHFFFAOYSA-N	283.284	-0.846	0	40	CBAB	
NC(=O)C1(C(=O)N2CCC[C@@H](n3cncn3)C2)CC1	72273584	YOABZQGKMRIGHL-SECBINFHSA-N	263.301	-0.293	0	40	CBAB	
CS(=O)(=O)NCC(=O)N1CCC[C@@H](c2cnccn2)C1	72386058	ZRHBGBYBOPKDNH-SNVBAGLBSA-N	298.368	-0.268	0	40	CBAB	
CCN1C[C@@H](C(=O)N[C@@H](C(N)=O)C(C)C)CC1=O	78554616	MVNGVJYGUDRJLZ-WCBMZHEXSA-N	255.318	-0.519	0	40	CBAB	
COc1ccc(S(=O)(=O)N[C@@H]2CCC(=O)NC2=O)cc1	90014856	FJKIJLREDNQLSK-SNVBAGLBSA-N	298.320	-0.221	0	40	CBAB	
Cc1noc(C[C@@H]2C[C@H]3CN(S(C)(=O)=O)C[C@H]3O2)n1	96217525	ROGKVGOSHBRBBJ-LPEHRKFASA-N	287.341	-0.031	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)c2ccn(C)n2)CCN1C(C)C	257339903	ZDQGIZSKDOHXCL-LBPRGKRZSA-N	293.371	-0.299	0	40	CBAB	
CC(=O)O[C@@H]1[C@@H](OC(C)=O)N(C(C)=O)C(=O)N1C(C)=O	190133	YFVKOCQCCWOKII-NXEZZACHSA-N	286.240	-0.405	0	40	CBAB	
CCOC(=O)[C@H]1C(=O)C(=O)N(C(C)C)[C@H]1C(=O)OCC	1685603	CEXTYTCTBMGGJK-RKDXNWHRSA-N	285.296	-0.083	0	40	CBAB	
CC1(C)OC[C@@H]([C@H]2OC(=O)C=C2OS(=O)(=O)O)O1	1705824	RTMPFXLVDQULMJ-XPUUQOCRSA-N	280.254	-0.233	0	40	CBAB	
CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)[C@H](C)O	4082010	SFVVQRJOGUKCEG-ZGFBFQLVSA-N	299.367	-0.327	0	40	CBAB	biogenic,in-vitro
C[C@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@@H](O)[C@H]1O	5081280	CKCKTPGYVRTPPD-NEIIFZKFSA-N	298.324	-0.511	0	40	CBAB	
COc1cccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)c1	8331658	AGQYULJTPHNVHR-UHFFFAOYSA-N	289.291	-0.138	0	40	CBAB	
NC(=O)CSc1nnc(N2CCNCC2)s1	26421907	URYGAYKDCDSPNP-UHFFFAOYSA-N	259.360	-0.475	0	40	CBAB	
COC(=O)[C@H]1CCC(N2C(=O)CC[C@@H]2C(=O)OC)=N1	31830047	DWAVYBBZNVKVJT-HTQZYQBOSA-N	268.269	-0.116	0	40	CBAB	
NS(=O)(=O)N1CCC(C(=O)NCc2ccccn2)CC1	44897427	PLKDCCOOIILBQT-UHFFFAOYSA-N	298.368	-0.387	0	40	CBAB	
CCNC(=O)NC(=O)CN(C)[C@@H]1CCCCNC1=O	58282272	UARQMIXIGGXMHC-SECBINFHSA-N	270.333	-0.567	0	40	CBAB	
Cc1ccc(C(=O)NC[C@H]2COCCO2)c(=O)[nH]1	75120683	MKFBTRUJONROPX-VIFPVBQESA-N	252.270	-0.171	0	40	CBAB	
O=c1[nH]c(N2CCSCC2)nc2c1CNCC2	96516461	SOZIYAXFHZSBHY-UHFFFAOYSA-N	252.343	-0.031	0	40	CBAB	
C[C@H](N)C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1	97019896	SLGGLLCXMQRABH-JTQLQIEISA-N	276.340	-0.219	0	40	CBAB	
COC(=O)c1cc(N2CCOCC2=O)cnc1N	228952682	CRLZXBOEJBZTBY-UHFFFAOYSA-N	251.242	-0.186	0	40	CBAB	
CN1CCC(N2C[C@@H](O)[C@H](NC(=O)c3c[nH]cn3)C2)CC1	257244149	IKCRTNMEEGJKOT-CHWSQXEVSA-N	293.371	-0.721	0	40	CBAB	
COCCN1C(=O)CO[C@H]2CN(Cc3ncc[nH]3)C[C@@H]21	257249654	JJGHLNSQPSESOW-QWRGUYRKSA-N	280.328	-0.532	0	40	CBAB	
C[C@@]1(C(N)=O)CN(S(=O)(=O)c2cccnc2)CCO1	257297776	RITBDLBNAGOGEG-NSHDSACASA-N	285.325	-0.654	0	40	CBAB	
CCOCC(=O)N[C@@H]1CCN(c2nccn3cnnc23)C1	575607663	OLCWRWRNHPOGII-SNVBAGLBSA-N	290.327	-0.144	0	40	CBAB	
COCC(=O)NC[C@@H]1CCn2nccc2CN1C	585097221	IUTIKUSYUWPXEP-JTQLQIEISA-N	252.318	-0.150	0	40	CBAB	
CCN(C(=O)/C=C/c1cnn(C)c1)[C@@H]1COC[C@@H](O)[C@H]1O	585286952	OZHNZEKXIBOVFY-TUAJAWCASA-N	295.339	-0.598	0	40	CBAB	
Cc1cn([C@H]2CC[C@](CO)(CF)O2)c(=O)[nH]c1=O	1650857	FKVYQXLAWWGQES-LDYMZIIASA-N	258.249	-0.145	0	40	CBAB	
N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O	2556660	CIQHWLTYGMYQQR-QMMMGPOBSA-N	261.255	-0.177	0	40	CBAB	in-vitro
COc1ccc(-n2c(N)c(C=O)c(=O)[nH]c2=O)cc1	8733320	LFYCBSWYPMZDKU-UHFFFAOYSA-N	261.237	-0.071	0	40	CBAB	
CC(=O)O[C@H]1[C@@H](OC(C)=O)N(C(C)=O)CN1C(C)=O	13879886	RKHMZKDESOMZLE-PHIMTYICSA-N	272.257	-0.567	0	40	CBAB	
CC1CCN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1	16483639	VGWZVJQFBTUVOK-UHFFFAOYSA-N	294.355	-0.419	0	40	CBAB	
C[C@H]1C[C@H](O)c2cc(S(N)(=O)=O)sc2S1(=O)=O	22005657	ZXSUWHJGLUHKPC-NJGYIYPDSA-N	297.379	-0.005	0	40	CBAB	in-vitro
Nc1nc(N)nc(CN2CCN(c3cnccn3)CC2)n1	27632347	KCHBBEHGLGJPGP-UHFFFAOYSA-N	287.331	-0.852	0	40	CBAB	
COCCn1nnnc1CN1CCN2CCC[C@H]2C1	36383319	BPGIYMVEJAEXBK-NSHDSACASA-N	266.349	-0.401	0	40	CBAB	
NCCCCCCNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	40166370	YHYPNDKEFDHSBN-SNVBAGLBSA-N	298.430	-0.388	0	40	CBAB	
C[C@@H](CNC(=O)CN1CCSC1=O)N1CCOCC1	44912773	QEWJRRVKNIQYEF-JTQLQIEISA-N	287.385	-0.008	0	40	CBAB	
C[C@H](C(=O)O)N(C)C(=O)[C@H]1CCCN(S(C)(=O)=O)C1	54052693	HVZZZMSFQUSTTE-BDAKNGLRSA-N	292.357	-0.411	0	40	CBAB	
NC(=O)CN1C(=O)CO[C@H]2CN(Cc3nccs3)C[C@H]21	67897710	HLXUUSOHTBSRRQ-BDAKNGLRSA-N	296.352	-0.960	0	40	CBAB	biogenic,in-vitro
CNC(=O)[C@@H]1CN(Cc2nccn2C)CCN1C	72368050	XFFGKEZTFPSQQE-JTQLQIEISA-N	251.334	-0.718	0	40	CBAB	
C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)O	80197949	KHACJPBCVMCFSV-JTQLQIEISA-N	256.258	-0.313	0	40	CBAB	in-vitro
COCCN1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCOCC2)C1	96083621	LLYUNAYASRMKEZ-FRRDWIJNSA-N	284.356	-0.419	0	40	CBAB	
O=C(NC[C@@H](O)Cn1ccccc1=O)c1ccc(=O)[nH]c1	96124315	KGWITKYZGVEYBC-LLVKDONJSA-N	289.291	-0.673	0	40	CBAB	
CN1CCN(c2ncccn2)C[C@H](C(=O)N(C)C)C1	257286930	PNRYDKWCDGMRJM-LLVKDONJSA-N	263.345	-0.067	0	40	CBAB	
Nc1ccccc1N1C(=O)N[C@H]2CS(=O)(=O)C[C@H]21	575420738	JUZQZBTYKDWVLF-WCBMZHEXSA-N	267.310	-0.036	0	40	CBAB	
O=C1NCCC[C@@H]1N1CCO[C@H](C(=O)N2CCCCC2)C1	1888882173	QTWHKMZKIMETDQ-STQMWFEESA-N	295.383	-0.022	0	40	CBAB	
O=C(NC1CC1)[C@@H]1CN([C@@H]2CCCNC2=O)CCO1	1889070546	UDZMIJDQNRFYIH-MNOVXSKESA-N	267.329	-0.756	0	40	CBAB	
CC(=O)OC1=c2ccccc2=C(O)[C@@H]2[C@H]1C=NN2C(C)=O	5602173	OLKONXYSUGTWSO-OLZOCXBDSA-N	286.287	-0.130	0	40	CBAB	
CCOC(=O)N[C@@H]1[C@H]2CC(=O)O[C@H](O2)[C@@H]1OC(C)=O	5808464	OVZBJPNETDXDFI-QQRDMOCMSA-N	273.241	-0.295	0	40	CBAB	
C[C@@H](Sc1nnnn1C)C(=O)N1CCOCC1	8707848	ASYUQJWIAPEWDP-SSDOTTSWSA-N	257.319	-0.451	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)N(C)CC(=O)N(C)C)C[C@@H](C)O1	48411747	GYIXFQREFGJWNU-AOOOYVTPSA-N	293.389	-0.640	0	40	CBAB	
COc1ccnc(N2CCN([C@@H](C)C(N)=O)CC2)n1	49000581	MUDZSGONXXLTDM-VIFPVBQESA-N	265.317	-0.519	0	40	CBAB	
NC(=O)[C@H]1CN(C(=O)Nc2ccncc2)CCO1	51236835	ABTYFHDQVXEJEO-SECBINFHSA-N	250.258	-0.200	0	40	CBAB	
CC(=O)N1CCN(c2cnccn2)C[C@@H](CO)C1	72376706	UXURJDMTNFMTRE-NSHDSACASA-N	250.302	-0.246	0	40	CBAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)NC[C@](C)(O)C(=O)O)C1	90277047	RCEZESKUZONAOA-KKZNHRDASA-N	294.373	-0.366	0	40	CBAB	
Nc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)O)cc1	95116934	BILOYIQVPVFEST-MRVPVSSYSA-N	288.281	-0.525	0	40	CBAB	
CN1C(=O)CO[C@@H]2CN(C(=O)c3cccnc3)C[C@@H]21	96246269	OKBMWIDKLCMMHB-WDEREUQCSA-N	261.281	-0.237	0	40	CBAB	
O=C1COC(=O)N1C1CN(S(=O)(=O)c2cccnc2)C1	225696229	FARGMLHKBMVPLJ-UHFFFAOYSA-N	297.292	-0.567	0	40	CBAB	
C[C@H]1CN2C[C@H](O)C[C@@H]2CN1CC1(O)CCOCC1	585285358	XUEZZMVVYZWZPU-YNEHKIRRSA-N	270.373	-0.333	0	40	CBAB	
O=C(COCCO)N[C@@H](Cc1cccc(F)c1)C(=O)O	725436121	INQASZNEVQTRSL-NSHDSACASA-N	285.271	-0.054	0	40	CBAB	
CC(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1	115943	LLGBUXIBOYCKSQ-UHFFFAOYSA-N	272.282	-0.164	0	40	CBAB	
O=C1CN(CCCO)CC(=O)N2Cc3ccccc3CN12	1579243	MCYMXYGMDVCKCF-UHFFFAOYSA-N	289.335	-0.030	0	40	CBAB	
N[C@H](CSCCSC[C@H](N)C(=O)O)C(=O)O	1763729	MJARHCRAWLXDKO-OLQVQODUSA-N	268.360	-0.723	0	40	CBAB	
CS(=O)(=O)Nc1ccc2[nH]c(=O)oc(=O)c2c1	2599136	BZDHNJBOJLXWPN-UHFFFAOYSA-N	256.239	-0.147	0	40	CBAB	
O=C(O)CN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O	5582892	LGTMEBHPFOOEJW-UHFFFAOYSA-N	285.233	-0.386	0	40	CBAB	
O=C(NCCO)C(=O)NCCc1c[nH]c2ccccc12	10017655	GSAWTEOCXSALGD-UHFFFAOYSA-N	275.308	-0.065	0	40	CBAB	
N#[N+]NCN1c2nonc2N(CN[N+]#N)c2nonc21	13633593	UZTOYWRMZZJOMZ-UHFFFAOYSA-N	278.196	-0.327	0	40	CBAB	
CS(=O)(=O)N1CCN(c2ccc(N)cn2)CC1	19621225	GNTLRGFRRDFLRJ-UHFFFAOYSA-N	256.331	-0.255	0	40	CBAB	in-vitro
C[C@H](O)CNC(=O)C(=O)N[C@@H]1C(=O)N(C)c2ccccc21	40267742	QWMZPJKHKITHHI-KWQFWETISA-N	291.307	-0.683	0	40	CBAB	
CC(C)S(=O)(=O)NC1=NCN(C[C@@H]2CCCO2)CN1	40387359	VVQUQPOCTUFRLY-JTQLQIEISA-N	290.389	-0.331	0	40	CBAB	
C[C@H](CN(C)C(=O)N1CCS(=O)(=O)CC1)C(=O)O	42709147	MTJMVYPCUWGGTB-MRVPVSSYSA-N	278.330	-0.511	0	40	CBAB	
O=C1NC(=O)C2(CCN(C(=O)C3CCC3)CC2)N1	58403934	HWQNWXQGGCUVME-UHFFFAOYSA-N	251.286	-0.013	0	40	CBAB	
COCCN1CCN(CC(=O)NCC(F)(F)F)CC1	69628037	ACICRBQRIIURAH-UHFFFAOYSA-N	283.294	-0.071	0	40	CBAB	
NC(=O)[C@@H]1COCCN1C(=O)CCOCC(F)(F)F	91782237	AUCBWCLHYRRYGF-ZETCQYMHSA-N	284.234	-0.332	0	40	CBAB	
CN(C)Cc1cnc2n1CCN(S(C)(=O)=O)CC2	96067875	MCJOQPGZHMLVOG-UHFFFAOYSA-N	272.374	-0.238	0	40	CBAB	
CN(C)C(=O)N1C[C@@H]2[C@H](C1)C(=O)N(C)C21CCNCC1	96143593	IMOVBJRIANUMND-WDEREUQCSA-N	280.372	-0.190	0	40	CBAB	
CO[C@H]1CNC[C@@H]1NC(=O)CCc1cnn(C)c1C	195553995	PAYZBVGYNIUQBE-RYUDHWBXSA-N	266.345	-0.236	0	40	CBAB	
O=C1NC(=O)c2cc(S(=O)(=O)Nc3nc[nH]n3)ccc21	226860425	HIRGRYLTABWLAJ-UHFFFAOYSA-N	293.264	-0.511	0	40	CBAB	
CC(C)CC(=O)N1CCN[C@H]2CS(=O)(=O)C[C@H]21	248272155	QJGVTACTIMUBPX-VHSXEESVSA-N	260.359	-0.370	0	40	CBAB	
CC(=O)N1CCN(Cc2ncc[nH]2)C[C@H](C(N)=O)C1	257266894	MFANFRRAQIRPRZ-JTQLQIEISA-N	265.317	-0.825	0	40	CBAB	
CN(C)C(=O)N1CCN(C(=O)C2(C)CNC2)CC1	335058850	LDHXLNQDQJHOGH-UHFFFAOYSA-N	254.334	-0.578	0	40	CBAB	
Cn1ccnc(N2CCN(S(=O)(=O)C3CC3)CC2)c1=O	524790210	YBDQZVRPOKZCFU-UHFFFAOYSA-N	298.368	-0.606	0	40	CBAB	
C[C@@]1(NC(=S)NCC(=O)O)CCS(=O)(=O)C1	5677672	DDKFINOJNRFJDR-MRVPVSSYSA-N	266.344	-0.888	0	40	CBAB	
CCOC(=O)CNC(=O)CSc1nc(=O)c(C)n[nH]1	13118379	BQVCKBMYMXKZCN-UHFFFAOYSA-N	286.313	-0.755	0	40	CBAB	
COC(=O)[C@H](NC(=O)c1cccc(NC=O)c1O)[C@H](C)O	13370160	FKDSAXOHMLWBNA-OIBJUYFYSA-N	296.279	-0.387	0	40	CBAB	biogenic,in-vitro
CCOC(=O)c1cnc(-n2[nH]c(C)cc2=O)[nH]c1=O	13597083	UAAWALRVKREGDG-UHFFFAOYSA-N	264.241	-0.266	0	40	CBAB	
CS(=O)(=O)N1CCC(C(=O)NCCCO)CC1	16248458	SOFFSGHKMBBYLR-UHFFFAOYSA-N	264.347	-0.843	0	40	CBAB	
CNC(=O)[C@]1(C)CN(Cc2cnn(C)c2)CCO1	19746869	QWOLRUPVATXQOC-LBPRGKRZSA-N	252.318	-0.243	0	40	CBAB	
CNS(=O)(=O)c1ccc(C(=O)NCCCOC)o1	32648150	AJVRYPQNQRLNND-UHFFFAOYSA-N	276.314	-0.046	0	40	CBAB	
C[C@H](C(=O)N1CCO[C@H](C(=O)O)C1)n1cccn1	43700841	JCJAXXJTQASXAJ-BDAKNGLRSA-N	253.258	-0.244	0	40	CBAB	
O=C(O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]	44224988	QILAVXOAGLUGOU-UHFFFAOYSA-N	251.154	-0.177	0	40	CBAB	
CN(CCNS(C)(=O)=O)[C@@H](CO)C(C)(C)C	97229492	ADNCGJRCKUIHCZ-VIFPVBQESA-N	252.380	-0.126	0	40	CBAB	
CCn1cc(NC(=O)CC[C@@H]2NC(=O)NC2=O)cn1	97729977	ZXJNWDQGOWQNRI-QMMMGPOBSA-N	265.273	-0.170	0	40	CBAB	
C[C@H]1CN(C)C[C@H]1NS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	107142708	ZKLMFEUKNAMVDJ-IRCOFANPSA-N	291.417	-0.120	0	40	CBAB	
Cc1noc(C)c1CN[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O	225503550	UBHXKCJVSDGFGR-HKWIRBFKSA-N	256.302	-0.516	0	40	CBAB	biogenic,in-vitro
CS(=O)(=O)N1CCO[C@@H](c2cccc(N)n2)C1	257326345	WWWLVOIDWLGUQQ-SECBINFHSA-N	257.315	-0.003	0	40	CBAB	
CCn1nc(C(=O)N2CCO[C@](C)(C(N)=O)C2)cc1C	257341641	ZLGNVABMJCQRDC-ZDUSSCGKSA-N	280.328	-0.072	0	40	CBAB	
Cc1cc(N)c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1C	4707119	IPNIIHLZCMZXDO-LOWDOPEQSA-N	268.313	-0.263	0	40	CBAB	
CCOC(=O)C(NC=O)(NC(C)(C)C)C(=O)OCC	20057319	PKCDXEVHDMBHLM-UHFFFAOYSA-N	274.317	-0.057	0	40	CBAB	
CC(=O)N1CCN(CCn2nc3ccccn3c2=O)CC1	65553393	NJWLWYFNKLCIOL-UHFFFAOYSA-N	289.339	-0.340	0	40	CBAB	
CN1CCN(CC(=O)N[C@@H]2CCCCNC2=O)CC1	69416042	RZZFIBGBJNWGIZ-LLVKDONJSA-N	268.361	-0.981	0	40	CBAB	
O=C(O)c1cc(OCC(=O)N2CCOCC2)[nH]n1	72209329	RPXAPRHNZYAHPO-UHFFFAOYSA-N	255.230	-0.655	0	40	CBAB	
CC(=O)N1C[C@H]2CN(S(C)(=O)=O)C[C@@H](C1)C2(F)F	96261721	KDTBHTVLJHPBER-DTORHVGOSA-N	282.312	-0.009	0	40	CBAB	
CCS(=O)(=O)CCN1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	104094628	HWAHRKQJXGSTRQ-AATLWQCWSA-N	287.337	-0.417	0	40	CBAB	
NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1	5704	WAAPEIZFCHNLKK-PELKAZGASA-N	279.227	-0.503	0	40	CBAB	in-vivo
CC1(C)O[C@H]2[C@H](CO)O[C@H](n3ccc(N)nc3=O)[C@@H]2O1	5606795	UBGDNZQSYVIVHU-MCNGFCJOSA-N	283.284	-0.765	0	40	CBAB	
O=C1CCN(S(=O)(=O)N2CCCCC2)CCN1	22844122	KTUOCBPRVGCOOV-UHFFFAOYSA-N	261.347	-0.461	0	40	CBAB	
Cc1cc(NC(=O)C(=O)NCCN2CCOCC2)no1	23105358	GFWLLEGKUCTRDM-UHFFFAOYSA-N	282.300	-0.630	0	40	CBAB	
O=C(CNC[C@H]1CCCO1)N[C@@H]1CCS(=O)(=O)C1	36724824	UYGHIYQRLPKUBX-NXEZZACHSA-N	276.358	-0.942	0	40	CBAB	
C[C@H](O)CNC(=O)c1nnn(-c2ccc(F)cc2)n1	75163542	GFRDYIYMBSIJJN-ZETCQYMHSA-N	265.248	-0.088	0	40	CBAB	
CN1CCN(S(=O)(=O)Cc2ccc(C(N)=O)cc2)CC1	78578448	CISJLJGEBZVFDU-UHFFFAOYSA-N	297.380	-0.137	0	40	CBAB	
CNC(=O)[C@@H]1Cn2ccnc2C2(CCNCC2)O1	96243563	JWHUMFLNZFSATP-VIFPVBQESA-N	250.302	-0.393	0	40	CBAB	
CCOC(=O)NCCCN[C@@H]1CCS(=O)(=O)C1	217388377	IPIQWJPMIURVST-SECBINFHSA-N	264.347	-0.101	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)CCn2ccnc2C)CCN1	257222861	DUXRHTUCPVLGPC-LLVKDONJSA-N	279.344	-0.872	0	40	CBAB	
COCC(=O)N1CC2(CCNCC2)C[C@@]1(C)CO	257319178	VRCSZILQAZLUCQ-LBPRGKRZSA-N	256.346	-0.014	0	40	CBAB	
Cn1cc(C(=O)NC[C@]2(OCCO)CCSC2)nn1	1565519744	ODBSUVDYAALKRV-LLVKDONJSA-N	286.357	-0.571	0	40	CBAB	
COC(=O)/C=C/CC1C(=O)N(C)C(=O)N(C)C1=O	1383678	CVKUQFXFJVJUSO-GQCTYLIASA-N	254.242	-0.228	0	40	CBAB	
CC(C)(C)N1C[C@H](C(=O)N(CCO)CCO)CC1=O	6857450	QKUSXGQVFDWNRS-SNVBAGLBSA-N	272.345	-0.553	0	40	CBAB	
CC(C)N1C[C@H](CNC(=O)Nc2nnn[nH]2)CC1=O	23380311	JIXMFCVBIATXRC-ZETCQYMHSA-N	267.293	-0.422	0	40	CBAB	
CC(=O)N[C@H](C)C(=O)N1CCN(CC(C)(C)O)CC1	69705979	RNIGZGNBVMDKFO-SNVBAGLBSA-N	271.361	-0.574	0	40	CBAB	
C[C@@H]1C(=O)NCCN1C(=O)[C@H]1CC12CCNCC2	70256778	AWOXALFGGCRUSR-NXEZZACHSA-N	251.330	-0.277	0	40	CBAB	
CCOC(=O)c1nc(CCN2CCOCC2)n[nH]1	85385778	KEHKWPHLOGWIQL-UHFFFAOYSA-N	254.290	-0.144	0	40	CBAB	
O=C1NC(=O)N2CCN(C(=O)NC[C@H]3CCCO3)C[C@H]12	95996654	OFWJIFFVOLHSOS-RKDXNWHRSA-N	282.300	-0.889	0	40	CBAB	
O=C(NCc1nc(-c2ccnc(O)c2)no1)c1cnn[nH]1	238922339	UDYUIEFWCIMNIK-UHFFFAOYSA-N	287.239	-0.115	0	40	CBAB	
COC(=O)CN1[C@H]2C[C@H](C(=O)OC)C[C@@H]1C[C@H](O)C2	263584230	NFNRIFFHIZTOMV-FDNPJPRYSA-N	271.313	-0.064	0	40	CBAB	
OC[C@@H]1O[C@@H](Oc2cccc(Cl)c2)[C@H](O)[C@H](O)[C@H]1O	4028656	YLHUCWGBYLKMNO-PREPNJAASA-N	290.699	-0.481	0	40	CBAB	biogenic
CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO	5119364	IRFKBRPHBYCMQU-LPEHRKFASA-N	284.268	-0.943	0	40	CBAB	
O=c1[nH]c(=O)c2c([nH]1)c(=O)nc1n2Cc2ccccc2-1	5600098	KVFNMKWDNVXCAY-UHFFFAOYSA-N	268.232	-0.198	0	40	CBAB	
NC(=O)[C@@H]1CN(C(=O)COc2ccccc2)CCN1	36018974	FBWVELPQNZNIQR-NSHDSACASA-N	263.297	-0.649	0	40	CBAB	
C[C@@]1(NC(=S)OCCO)CCS(=O)(=O)C1	40168154	NVGXOXATFABQMZ-MRVPVSSYSA-N	253.345	-0.553	0	40	CBAB	
CCN(CC(=O)N(C)C)S(=O)(=O)c1cnn(C)c1	46034304	WMJAOOZDXUBRSA-UHFFFAOYSA-N	274.346	-0.481	0	40	CBAB	
O=C(NCCCn1ccnc1)N[C@@H]1CCS(=O)(=O)C1	54028528	URQLWIIJJZTQKP-SNVBAGLBSA-N	286.357	-0.241	0	40	CBAB	
CS(=O)(=O)CC(=O)N1CCC[C@]2(CCNC2)C1	67562226	AVQGBLUIBHHXOJ-LLVKDONJSA-N	260.359	-0.367	0	40	CBAB	
CCOC1(OCC)[C@@H]2C=C[C@H]1n1c(=O)n(C)c(=O)n12	71785867	OZCJRSBXSPEICY-DTORHVGOSA-N	267.285	-0.217	0	40	CBAB	
CC[C@H](C)C(=O)N[C@H](C)C(=O)N1CCS(=O)(=O)CC1	78453661	AQPBHMVNWWZERI-VHSXEESVSA-N	290.385	-0.206	0	40	CBAB	
C[C@H](O)CNC(=O)NC[C@H]1CCS(=O)(=O)C1	89901023	BDJCOBFACLPKPO-JGVFFNPUSA-N	250.320	-0.899	0	40	CBAB	
COC(=O)C1=C(C)O[C@H](CN2CCN(CC(N)=O)CC2)C1	95446910	DLXZOZITWJLSQN-NSHDSACASA-N	297.355	-0.675	0	40	CBAB	
CC(=O)N1C[C@H](NS(C)(=O)=O)[C@@H]2OCCC[C@@H]21	96185894	FPKFXEWHVUCQNM-GUBZILKMSA-N	262.331	-0.686	0	40	CBAB	
O=S1(=O)C[C@@H](NC[C@@H]2C[C@@H]3C=C[C@@H]2C3)[C@@H](O)C1	101672062	MGBZZIDDRIAMOE-ZIQFBCGOSA-N	257.355	-0.054	0	40	CBAB	
COCCN1C(=O)CO[C@H]2CN(Cc3c[nH]cn3)C[C@@H]21	257208903	BOAJCRFQLGIUQG-RYUDHWBXSA-N	280.328	-0.532	0	40	CBAB	
CN[C@@H]1CCC[C@@H](n2cnc3c(N)nc(N)nc32)[C@@H]1O	257229857	FZSPKXAKEXYVOF-ZXFLCMHBSA-N	277.332	-0.335	0	40	CBAB	
CN1CCN(C(=O)c2nccn2C)[C@@H](C(=O)N(C)C)C1	257233578	GPUCSOLWRVJPMR-SNVBAGLBSA-N	279.344	-0.736	0	40	CBAB	
OC[C@@H]1O[C@H](OC/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O	1529877	KHPCPRHQVVSZAH-HRJDRNENSA-N	296.319	-0.484	0	40	CBAB	
O=C(O)COCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	4770597	SXGMFSUOWCUVBF-UHFFFAOYSA-N	265.225	-0.104	0	40	CBAB	
CO[C@H]1O[C@H](CO)[C@@H](N(C)C(=O)C(F)(F)F)[C@H]1O	5081295	GSWFUCCVGPWZMQ-GBNDHIKLSA-N	273.207	-0.900	0	40	CBAB	
Cc1nn2c(=O)/c(=C\c3ccccn3)sc2nc1=O	13282617	QVNHJRIHIBXWBU-RMKNXTFCSA-N	272.289	-0.238	0	40	CBAB	
CN(CCO)CCOC(=S)N[C@H]1C=CS(=O)(=O)C1	40168413	WCXMLVNUPZTUDJ-VIFPVBQESA-N	294.398	-0.888	0	40	CBAB	
Cc1nn(C)c(C)c1C(=O)NCCCNS(C)(=O)=O	44706742	NNCPVHLGIPXXTG-UHFFFAOYSA-N	288.373	-0.294	0	40	CBAB	
O=C1C[C@H](C(=O)NCCNC(=O)c2ccccc2)CN1	65402622	XSXGYPYSPSTKPQ-NSHDSACASA-N	275.308	-0.331	0	40	CBAB	
C[C@H]1CO[C@H](C)CN1C(=O)Cn1[nH]c(=O)ccc1=O	69453639	AMDHEUMMTDVUMW-DTWKUNHWSA-N	267.285	-0.828	0	40	CBAB	
C[C@H](C(=O)NCCCN(C)S(C)(=O)=O)n1cccn1	69455661	KKLYRGWGZVAFNN-SNVBAGLBSA-N	288.373	-0.158	0	40	CBAB	
CCCCO[C@@H](C)C(=O)N1CCN(CC(N)=O)CC1	71831213	FBJDSWQGIUBDGB-NSHDSACASA-N	271.361	-0.179	0	40	CBAB	
COC(=O)[C@H](C)CN(C)c1ccc2nnnn2n1	84638236	CSKQZPWJQKFYDI-SSDOTTSWSA-N	250.262	-0.235	0	40	CBAB	
Cc1n[nH]c([C@@H]2CN(C[C@H](O)Cn3cccn3)CCO2)n1	89708932	UYQVYHJAMBKRDA-RYUDHWBXSA-N	292.343	-0.256	0	40	CBAB	
CCC[C@H](C(=O)OCCNS(C)(=O)=O)N(C)C	95456259	YBNSFWYTUSRBGQ-SECBINFHSA-N	266.363	-0.191	0	40	CBAB	
COCCCNc1c(N2CCN(C(C)=O)CC2)c(=O)c1=O	101703490	WXKHJDMPRRRHLG-UHFFFAOYSA-N	295.339	-0.601	0	40	CBAB	
CNC(=O)[C@]1(C)CN(c2nc(OC)nc(OC)n2)CCO1	257258869	KVVOJVJVXVBYKD-LBPRGKRZSA-N	297.315	-0.770	0	40	CBAB	
COc1nc(CNS(C)(=O)=O)nc(N2CCCC2)n1	575604381	ZGNGRPUHYCVWKC-UHFFFAOYSA-N	287.345	-0.470	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)/C=C/c2ccnn2C)[C@@H]1O	585287082	STQXLFMBIKYJGB-TUAJAWCASA-N	295.339	-0.334	0	40	CBAB	
CCCNC(=O)N(C)c1nncnc1C(=O)NC	2201158	GSHQMRBDWHHYEH-UHFFFAOYSA-N	252.278	-0.213	0	40	CBAB	
OC[C@@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	3898169	XHRJGHCQQPETRH-HGOUYRHRSA-N	286.675	-0.909	0	40	CBAB	
CCN(CC)CCCN[C@H]1CS(=O)(=O)C[C@@H]1O	4129605	JAEFETPFAVEXLA-QWRGUYRKSA-N	264.391	-0.534	0	40	CBAB	
NC(=O)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	4298349	CVEQOORAHGZDBO-RCWTZXSCSA-N	294.307	-0.636	0	40	CBAB	
CCC1(CC)C(=O)N=C(NCCC[C@@H](N)C(=O)O)NC1=O	4972488	TZYNDYWUFVTVNI-MRVPVSSYSA-N	298.343	-0.413	0	40	CBAB	
C/C(NN1CCOCC1)=C1\C(=O)NC(=O)N=C1O	5025457	DRRXAEWONXMIIK-UHFFFAOYSA-N	254.246	-0.697	0	40	CBAB	
CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)[C@H](C)O	5481925	SFVVQRJOGUKCEG-MUYACECFSA-N	299.367	-0.327	0	40	CBAB	biogenic,in-vitro
OC[C@@H]1O[C@H](n2cnc3ncccc32)[C@@H](O)[C@@H]1O	5495345	KQUWQIMEPZNRMJ-DKIAZLNASA-N	251.242	-0.957	0	40	CBAB	
Cn1cc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)cn1	25308932	AJZOLEQFUQNNSR-SECBINFHSA-N	272.330	-0.217	0	40	CBAB	
CCCCn1c(NN)nc2c1c(=O)n(C)c(=O)n2C	62720492	INHFHYURQSITBT-UHFFFAOYSA-N	266.305	-0.481	0	40	CBAB	
CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)O)s1	71372306	DTQBRUSKBVZGRN-UHFFFAOYSA-N	292.338	-0.253	0	40	CBAB	in-vitro
Cc1cnc(C(=O)N2CCO[C@](C)(C(N)=O)C2)cn1	72379620	JXVUNSJWVBLNAN-LBPRGKRZSA-N	264.285	-0.499	0	40	CBAB	
CC[C@H]1CN(C(=O)CN2CCC(=O)NC2=O)C[C@H]1N(C)C	84735538	RIHIFTUPJDJCFG-WDEREUQCSA-N	296.371	-0.273	0	40	CBAB	
COC(=O)COC(=O)COc1ccc(NC(=O)CO)cc1	114670194	GXZHAGJZDDJYNN-UHFFFAOYSA-N	297.263	-0.288	0	40	CBAB	
CN(C)S(=O)(=O)N1CC(Oc2cccnc2)C1	238851435	JJNNUTJUIQUANM-UHFFFAOYSA-N	257.315	-0.049	0	40	CBAB	
CNS(=O)(=O)CC(=O)Nc1cnc(N(C)C)nc1	330387769	WHPWPVVNEJQELH-UHFFFAOYSA-N	273.318	-0.970	0	40	CBAB	
NC(=O)COC(=O)c1ccc(Cn2cncn2)cc1	10655059	UACNIFCJRLDCPK-UHFFFAOYSA-N	260.253	-0.032	0	40	CBAB	
CCN1C(=O)[C@@H](NC(=O)C(=O)NCCO)c2ccccc21	13628077	QPQADMNQBVHKCV-NSHDSACASA-N	291.307	-0.681	0	40	CBAB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccco1)NC(=O)N2	20745837	LTSGRPPFWVUQGT-ZETCQYMHSA-N	262.225	-0.109	0	40	CBAB	
CC(C)CN1CCO[C@H](CNS(C)(=O)=O)C1	40463112	RMYMOUQROKCRKZ-SNVBAGLBSA-N	250.364	-0.108	0	40	CBAB	
O=C(CN1CSCC1=O)N[C@@]1(C(=O)O)CCSC1	43510757	TXNKUZBPEASMNS-JTQLQIEISA-N	290.366	-0.404	0	40	CBAB	
C[C@H](C(=O)NC[C@@H]1CCS(=O)(=O)C1)n1cccn1	45075771	HFHMHLWMAYPGRN-ZJUUUORDSA-N	271.342	-0.005	0	40	CBAB	
Cc1cc(N2CCN(C)[C@H](C(=O)N(C)C)C2)ncn1	72365983	MFAQUGZLQFWTFQ-NSHDSACASA-N	263.345	-0.006	0	40	CBAB	
CCc1nc2[nH]c(CSc3nnnn3C)cc(=O)n2n1	100071746	LXNHYMNXUAUKRM-UHFFFAOYSA-N	292.328	-0.204	0	40	CBAB	
CCC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)C(=O)C1	217347458	KQHIZLVIJBAJDC-VIFPVBQESA-N	274.342	-0.746	0	40	CBAB	
NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)c1ccon1	257254623	KDYYOISGMZGILO-SFYZADRCSA-N	252.274	-0.518	0	40	CBAB	
CCN1CCC(N2CCN(C(C)=O)C[C@@H](C(N)=O)C2)CC1	257289196	PXLIGIPWVZKASV-CYBMUJFWSA-N	296.415	-0.264	0	40	CBAB	
CC(C)C(=O)N1CCO[C@]2(COCC(=O)N(C)C2)C1	2037984299	WRHNPXGQSUMLKL-ZDUSSCGKSA-N	270.329	-0.271	0	40	CBAB	
COC(=O)[C@@H](C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1	68518	VGSCFWYKEUVVHX-MRVPVSSYSA-N	293.331	-0.147	0	40	CBAB	
OC[C@@H](O)[C@H](O)[C@H](O)c1cnc2ccccc2n1	4205665	JNOHSLKLTQNYAD-UTUOFQBUSA-N	250.254	-0.623	0	40	CBAB	in-vitro
O=C1O[C@H]2[C@H]3C[C@H]([C@@H](C(=O)O)[C@@H]13)[C@H]2N1C(=O)CCC1=O	4974669	YJPMBTHSNPTICB-HQTRYBCRSA-N	279.248	-0.604	0	40	CBAB	
C[C@@H](O)[C@@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@H]1O	5541136	LMTPULIBTJWSQT-RMBFFGPGSA-N	298.324	-0.511	0	40	CBAB	
COC(=O)CON1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	8575691	OHJNPBBJXUMQIY-MBLNEYKQSA-N	251.238	-0.102	0	40	CBAB	
CC(C)(C)n1nnnc1SCC(=O)NC(N)=O	9316168	CSMRWVBWAARYQW-UHFFFAOYSA-N	258.307	-0.285	0	40	CBAB	
Cn1cc(C(=O)O)c(C(=O)NCCn2cccn2)n1	12358009	DSQOEDUBXDUXNH-UHFFFAOYSA-N	263.257	-0.255	0	40	CBAB	
C1CCCN(c2nonc2-[n+]2nc3nonc3[nH]2)CC1	12363311	VOOCUTROSFYUGM-UHFFFAOYSA-N	277.268	-0.014	0	40	CBAB	
COCCNS(=O)(=O)c1nc2nc(C)cc(C)n2n1	15108001	SLQLJRBYLCSVDD-UHFFFAOYSA-N	285.329	-0.334	0	40	CBAB	
COC(=O)CCNC(=O)c1cccc(-n2cnnn2)c1	20427144	QVXQOGWQIQZIMW-UHFFFAOYSA-N	275.268	-0.045	0	40	CBAB	
Cc1nnc(NC(=O)Cn2ccc(=O)n(C)c2=O)s1	30570620	AXJRRVYDARPVQK-UHFFFAOYSA-N	281.297	-0.654	0	40	CBAB	
CN(CCCNC(=O)c1cnccn1)S(C)(=O)=O	32915141	OHUDQKYXHYXMKI-UHFFFAOYSA-N	272.330	-0.512	0	40	CBAB	
CC(=O)c1cccc(S(=O)(=O)N(C)CC(N)=O)c1	37253343	AGSVVLKKIDECCS-UHFFFAOYSA-N	270.310	-0.005	0	40	CBAB	
NC(=O)c1cc[n+](COC[n+]2ccc(C(N)=O)cc2)cc1	38543490	HNIODAMQOOFHNN-UHFFFAOYSA-P	288.307	-0.909	0	40	CBAB	in-vitro
O=C(Cn1cccn1)NC[C@@H]1CCS(=O)(=O)C1	44457245	CYLBBGVDMVJBEA-VIFPVBQESA-N	257.315	-0.566	0	40	CBAB	
CC(=O)N[C@H]1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1	48794934	QZNGYYABUOQTCF-MNOVXSKESA-N	288.369	-0.452	0	40	CBAB	
CN(Cc1nnnn1C1CC1)[C@H]1CCS(=O)(=O)C1	58390983	LVDAERWVAOJFJJ-VIFPVBQESA-N	271.346	-0.373	0	40	CBAB	
CN1CC[C@@H](C(=O)N2CCN(CC(C)(C)O)CC2)C1	69973928	KOYSOPBWXKNBEE-GFCCVEGCSA-N	269.389	-0.147	0	40	CBAB	
O=C1NC[C@@H](C(=O)NCc2nnc3ccccn23)N1	89878863	WKOQSHKBNKWHNP-ZETCQYMHSA-N	260.257	-0.973	0	40	CBAB	
O=C1CCN(C(=O)C2=NO[C@]3(CCCNC3)C2)CCN1	96268196	SJMPUSJBULHAPY-CYBMUJFWSA-N	280.328	-0.767	0	40	CBAB	
CCc1ncnc(N2CCOC[C@@H]2C(N)=O)c1F	96499881	SLVDOJFVVFJHPA-MRVPVSSYSA-N	254.265	-0.131	0	40	CBAB	
COC(=O)C(=O)N1C[C@]2(C)CNC[C@@](C)(C1)C2=O	100576254	NBXDILFSHNDOHK-RYUDHWBXSA-N	254.286	-0.814	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)CN	218583941	XZENJZYTTXWSKX-MXWKQRLJSA-N	258.318	-0.008	0	40	CBAB	
COCCC(=O)NC[C@@]1(O)CCCN(c2ncccn2)C1	257220274	DKFWEDBREJRGGG-AWEZNQCLSA-N	294.355	-0.039	0	40	CBAB	
CS(=O)(=O)NCC(=O)N1CCC[C@@H]1c1cnccn1	257249771	JJRKIQKHJPGCEF-SNVBAGLBSA-N	284.341	-0.311	0	40	CBAB	
CN1C[C@H](NC(=O)c2cc(C(C)(C)C)n[nH]2)[C@H](C(N)=O)C1	1848356185	LGRLAVHFXVPYDL-SCZZXKLOSA-N	293.371	-0.148	0	40	CBAB	
Nc1nc2c(ncn2[C@@H]2CC[C@H](CO)O2)c(=O)[nH]1	24612	OCLZPNCLRLDXJC-RITPCOANSA-N	251.246	-0.628	0	40	CBAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CC(=O)O	409554	XVEZBWDUNWKEDX-UHFFFAOYSA-N	293.283	-0.892	0	40	CBAB	
CC(=O)OCCOc1nc(N(C)C)nc(N(C)C)n1	2268428	ZKAITIHSJWVRFG-UHFFFAOYSA-N	269.305	-0.055	0	40	CBAB	
Cc1cc(C)nc(N2CC(=O)N(CC(N)=O)C2=O)n1	6922213	ULQQMNSCIGOKEJ-UHFFFAOYSA-N	263.257	-0.653	0	40	CBAB	
O=C(Cn1cnc2ccccc2c1=O)N1CCNC1=O	7268731	QCMAQECCPXKSLT-UHFFFAOYSA-N	272.264	-0.052	0	40	CBAB	biogenic
CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2NN)O1	19169726	DTSRGPJWVRYWEE-WLRJLXCNSA-N	274.317	-0.154	0	40	CBAB	
CC[C@@H](C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)O	19979185	IZHUFLUCAGEYOI-VGMNWLOBSA-N	292.357	-0.028	0	40	CBAB	
CC1=Nn2c(nnc(CCC(=O)O)c2=O)SC1	20272630	XNIQSDMOZHUHDZ-UHFFFAOYSA-N	254.271	-0.015	0	40	CBAB	
CN1C(=O)COc2ccc(NC(=O)C(=O)NCCO)cc21	40288146	USUPVEDVZWDHGW-UHFFFAOYSA-N	293.279	-0.911	0	40	CBAB	
CN(C(=O)c1ccc[nH]c1=O)[C@H]1CCS(=O)(=O)C1	40476470	QKJYTJLTALINNW-QMMMGPOBSA-N	270.310	-0.366	0	40	CBAB	
Nc1cc(F)c(F)cc1C(=O)NCc1nnn[nH]1	50018129	HLABOSNOEAGEPY-UHFFFAOYSA-N	254.200	-0.010	0	40	CBAB	
COCCN(CC(N)=O)S(=O)(=O)c1cccs1	58178895	YVLLXTDBMNMQCI-UHFFFAOYSA-N	278.355	-0.130	0	40	CBAB	
CC(=O)Nc1ccc(S(=O)(=O)NOCC(=O)O)cc1	70185470	IWCUNBBCQJNNLD-UHFFFAOYSA-N	288.281	-0.061	0	40	CBAB	
CNC(=O)[C@@H]1CN(CC(N)=O)CCN1Cc1ccccc1	72367842	BKRJWVVEMHADRY-ZDUSSCGKSA-N	290.367	-0.596	0	40	CBAB	
Cc1nc(CC(=O)N[C@@H]2CCC(=O)NC2=O)cs1	82261125	ZHIGGWRIRPVHOW-MRVPVSSYSA-N	267.310	-0.085	0	40	CBAB	
CCn1cnc(S(=O)(=O)N2CC[C@@H](C(=O)O)C2)c1	92890151	QOSNGCOQRURSHO-MRVPVSSYSA-N	273.314	-0.002	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)CN	218578971	DXPIRRZIEDDFJH-VWYCJHECSA-N	258.318	-0.008	0	40	CBAB	
Cc1ccc(NC[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1	247990289	MCBMRIOXIOEJPX-RNJOBUHISA-N	253.298	-0.112	0	40	CBAB	
CC(=O)N[C@H]1CCN(C(=O)CN(C)C)CC[C@@H]1O	257218516	DDKOHKXTWIGCRK-QWRGUYRKSA-N	257.334	-0.964	0	40	CBAB	
CC(C)CN(Cc1ncc[nH]1)[C@@H]1COC[C@@H](O)[C@H]1O	643585934	DSMFIEMGYVNMCM-WZRBSPASSA-N	269.345	-0.012	0	40	CBAB	
CC(C)N1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]21	1565547536	JVPAKXVJVKCMRU-WDEREUQCSA-N	279.344	-0.251	0	40	CBAB	
CNC(=O)[C@@H]1C[C@@]2(CO1)CN(Cc1cc(C)[nH]n1)CCO2	2056225926	FQUSFESXZOOMIL-JSGCOSHPSA-N	294.355	-0.176	0	40	CBAB	
COCN(C#N)c1nc(N(C)C)nc(N(C)C)n1	82463	JRSOWTQYJYQYLD-UHFFFAOYSA-N	251.294	-0.105	0	40	CBAB	
CC1=C2C=CC(=O)N2[C@@H]2[C@@H](N1)C(=O)N(C)C(=O)N2C	1556555	JYQWGYQFZXHJFV-NXEZZACHSA-N	262.269	-0.562	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)Nc2cccnc2)c1=O	32647289	HYPAOXPJCOADHT-UHFFFAOYSA-N	260.253	-0.419	0	40	CBAB	
CCOC(=O)CNC(=O)C1CN(C(=O)c2cnccn2)C1	70841688	GSVLLDZGJPCJNZ-UHFFFAOYSA-N	292.295	-0.772	0	40	CBAB	
Cc1cn2c(n1)CC[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C2	72279166	MKZHQWCNYKXAMB-ZJUUUORDSA-N	262.313	-0.099	0	40	CBAB	
COC(=O)[C@@H](C)CN(C)c1ccc2nnnn2n1	84638235	CSKQZPWJQKFYDI-ZETCQYMHSA-N	250.262	-0.235	0	40	CBAB	
O=C(NCCN1CCOCC1)N1CCOC[C@H]1CCO	95985679	KHPXZHKNFBBUPG-GFCCVEGCSA-N	287.360	-0.889	0	40	CBAB	
Nc1ncn(C[C@H](O)CN2CCOCC2)c2ncnc1-2	103758700	QLYPTFAWTCTEMK-SECBINFHSA-N	278.316	-0.947	0	40	CBAB	
O=C1CCCN1CC(=O)N1CC[C@](O)(CN2CCCC2)C1	257330906	XQNRULVOOSPZLX-HNNXBMFYSA-N	295.383	-0.332	0	40	CBAB	
O=C(NCc1cccs1)C(=O)NC[C@]1(O)CCOC1	390830931	OKZARWAOEIWDRM-GFCCVEGCSA-N	284.337	-0.368	0	40	CBAB	
Nc1cnn(CCF)c1C(=O)NCCCN1CCOCC1	685936103	FGTHNWHJKNYWGN-UHFFFAOYSA-N	299.350	-0.113	0	40	CBAB	
O=C1COC2(CCN(C(=O)c3csnn3)CC2)CN1	1146820078	SJXRDDDZNOXLGY-UHFFFAOYSA-N	282.325	-0.341	0	40	CBAB	
Cc1nccc(N2CC3(C2)OC(=O)N2CCNC[C@@H]23)n1	1549161058	JRNCZRIKULQLRB-SNVBAGLBSA-N	275.312	-0.232	0	40	CBAB	
CN(CC1CN(c2ncc(F)cn2)C1)S(C)(=O)=O	1888844257	LSRASPFJNHECOA-UHFFFAOYSA-N	274.321	-0.057	0	40	CBAB	
COCCCN1CNc2c(c(=O)n(C)c(=O)n2C)C1	2428250	CWBYWFNBBGGJJX-UHFFFAOYSA-N	268.317	-0.695	0	40	CBAB	
CC(=O)c1ccc(N[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O)cc1	4478341	DAQDKFGAKRPDQJ-OBPIAQAESA-N	283.280	-0.942	0	40	CBAB	
C/C=C1\O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	5460841	NYHGTAGORPZMSF-UQDLWFOPSA-N	263.257	-0.437	0	40	CBAB	
COC(=O)CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1	5660173	OUIZYQVGWWQRAP-MRVPVSSYSA-N	274.298	-0.675	0	40	CBAB	
Cn1ncc(C(=O)O)c1C(=O)NCCCN1CCOCC1	12357953	ZUHDQOMTJQPYSW-UHFFFAOYSA-N	296.327	-0.430	0	40	CBAB	
Cc1c(CNC(=O)Cn2ccc(C(=O)O)n2)cnn1C	20320373	QBDLOIDKIHFOHZ-UHFFFAOYSA-N	277.284	-0.060	0	40	CBAB	
CNCCCNS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1	36298259	AINUJMLIJWQWCM-UWVGGRQHSA-N	265.379	-0.461	0	40	CBAB	
Cc1nn(C)c(C)c1NC(=O)C(=O)NCCN(C)C	40267320	RFQYMNBLNJJTID-UHFFFAOYSA-N	267.333	-0.347	0	40	CBAB	
CC(=O)N[C@H]1CCCN(C[C@H](O)Cn2cccn2)C1	48262229	ZNMSRXXBJYVDOK-STQMWFEESA-N	266.345	-0.156	0	40	CBAB	
CC(=O)NCCNC(=O)c1ccccc1S(C)(=O)=O	58847173	PQZXHXPSEPKUHY-UHFFFAOYSA-N	284.337	-0.044	0	40	CBAB	
CN1CCCN(C)CCN(CC(N)=O)CCCN(C)CC1	68604842	MWARREAFRZLSQE-UHFFFAOYSA-N	299.463	-0.637	0	40	CBAB	
CCN1CCN(C(=O)C(=O)Nc2cc(C)nn2C)CC1	76018257	BWXFDMHUKMCZOB-UHFFFAOYSA-N	279.344	-0.169	0	40	CBAB	
Cn1nccc1C(=O)N1CCC[C@H](c2nnn[nH]2)C1	95335339	SZUGQRPEAKPSNS-QMMMGPOBSA-N	261.289	-0.047	0	40	CBAB	
COC(CNC(=O)c1cc2c(=O)[nH]c(C)cn2n1)OC	98212728	LNMGYEDQRSUMHT-UHFFFAOYSA-N	280.284	-0.320	0	40	CBAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)c1cccnc1	257344491	ZXNMWOWTMAOGHC-GFCCVEGCSA-N	290.323	-0.500	0	40	CBAB	
CC(C)(O)C(C)(C)OB(O)c1cnc(C2(O)CC2)nc1	352067513	AFHOEJJSKMFVHX-UHFFFAOYSA-N	280.133	-0.288	0	40	CBAB	
NC(=O)C1CCN(C(=O)[C@H]2CNCC23CCOCC3)CC1	2056226713	YHRGDLDOZJNDMF-GFCCVEGCSA-N	295.383	-0.274	0	40	CBAB	
Cc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)nc1NC1CC1	1582409	ORTHDJXORJWHLG-GARJFASQSA-N	281.312	-0.233	0	40	CBAB	
CCS(=O)(=O)N1CCN(S(=O)(=O)CC)CC1	4900664	WYCRKYNCNUBXCI-UHFFFAOYSA-N	270.376	-0.697	0	40	CBAB	
OC[C@@H]1O[C@H](n2cc3ccccc3n2)[C@H](O)[C@@H]1O	5084589	FURJPRYYMKISSP-QCNOEVLYSA-N	250.254	-0.352	0	40	CBAB	
CSc1ncnc2nn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)cc12	5275136	RILARCZNYHFELC-PJFCORBGSA-N	298.324	-0.840	0	40	CBAB	
CC(C)CN1C(=O)C(=O)N(CC(=O)N2CCOCC2)C1=O	6949005	KHVLZHNLHIXESL-UHFFFAOYSA-N	297.311	-0.708	0	40	CBAB	
COc1ccc(C(=O)NCCNS(C)(=O)=O)cc1	8116948	GFXUGZONRMCXBB-UHFFFAOYSA-N	272.326	-0.026	0	40	CBAB	
OC[C@H](O)[C@@H](O)c1n[nH]c2nc3ccccc3nc12	16545539	OFVNCXZAKRZDJU-GZMMTYOYSA-N	260.253	-0.107	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C\C(=O)N[C@@H](CO)CC(C)C	17042496	KULVANYRQXOALD-UMCURTJPSA-N	295.339	-0.092	0	40	CBAB	
COc1ncccc1CNC(=O)Cn1ccc(=O)[nH]c1=O	30305594	YPYOJFAIIPBTRT-UHFFFAOYSA-N	290.279	-0.743	0	40	CBAB	
C[C@H](NS(=O)(=O)Cc1ccc(CN)cc1)C(N)=O	35795055	ZHYNINLADZDCFC-QMMMGPOBSA-N	271.342	-0.562	0	40	CBAB	in-vitro
C[C@@H](C(=O)N1CCOCC1)N1CCC(CO)CC1	46091111	VRMAPKCWSCFGOJ-NSHDSACASA-N	256.346	-0.062	0	40	CBAB	
O=S1(=O)CC[C@H](Nc2ccc3nnnn3n2)C1	48399624	RIEAFNHDPQMRGT-LURJTMIESA-N	254.275	-0.882	0	40	CBAB	
COCCn1c2ccccc2n2c(=O)n(CC(N)=O)nc12	57467185	GGIKLHLNRDQCDK-UHFFFAOYSA-N	289.295	-0.418	0	40	CBAB	
CC(=O)N1CCC[C@@H](C(=O)NC[C@@H](O)CN(C)C)C1	72257375	OFJANBXXYKQITL-VXGBXAGGSA-N	271.361	-0.716	0	40	CBAB	
OC[C@@H]1O[C@@H](OC2CCCCC2)[C@H](O)[C@H](O)[C@@H]1O	104182752	PUEQSGBQJWWOQJ-VSSNEEPJSA-N	262.302	-0.864	0	40	CBAB	
O=C(NCc1nc(-c2cc[nH]c(=O)c2)no1)c1ncn[nH]1	225802454	SPOKDNUWVOYTBL-UHFFFAOYSA-N	287.239	-0.527	0	40	CBAB	
CC(=O)N1CCn2c(nnc2[C@H]2CCCN2CC(N)=O)C1	257265025	LWZCIJMENBWOBC-SNVBAGLBSA-N	292.343	-0.738	0	40	CBAB	
CN(CC(N)=O)C[C@H]1CN(CCc2cccnc2)CCO1	282085715	OIUXUHSKZDKLOX-AWEZNQCLSA-N	292.383	-0.258	0	40	CBAB	
CNC(=O)CC[C@@]1(O)CCCN(C(=O)/C=C/CN(C)C)C1	585290125	SOGSUPWHHSDDDB-DRDHIDPGSA-N	297.399	-0.016	0	40	CBAB	
O=C(O)c1ccc(N[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1	4000052	HLDUHCYBUVVDOT-LMLFDSFASA-N	269.253	-0.764	0	40	CBAB	in-man
CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	4899806	BNQVUHQWZGTIBX-IUCAKERBSA-N	254.290	-0.495	0	40	CBAB	endogenous,in-man
CCN(CC)[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	5807660	DBHLCYAVHKWMOH-UTUOFQBUSA-N	297.355	-0.165	0	40	CBAB	
O=C(CNc1nc(Cl)nc2[nH]cnc12)NCCO	9047705	SOHMXKJGXCCQDJ-UHFFFAOYSA-N	270.680	-0.473	0	40	CBAB	
CCS(=O)(=O)NCCCN(C(C)C)S(C)(=O)=O	48289797	OWMTWRMTFWKPMI-UHFFFAOYSA-N	286.419	-0.014	0	40	CBAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1cnccn1	75093365	GBSHIYNZBSSLGW-ZJUUUORDSA-N	299.352	-0.066	0	40	CBAB	
O=C(O)CNC(=O)CSc1nnnn1-c1ccccc1	395717	JFWAUHPDWGYCOJ-UHFFFAOYSA-N	293.308	-0.045	0	40	CBAB	
COC(=O)[C@@](O)(NC(=O)c1cnccn1)C(F)(F)F	2260714	GLGQJLTUSMJMKU-QMMMGPOBSA-N	279.174	-0.370	0	40	CBAB	
COc1ccccc1NC(=O)/C=c1\c(O)nc2ncnn12	9287444	AQGMBDOUCTWPEW-RMKNXTFCSA-N	285.263	-0.023	0	40	CBAB	
CN1C=C([N+](=O)[O-])[C@H](N2CCOCC2)[C@@H]1N1CCOCC1	19328076	WIPHEVQVFWCNMF-STQMWFEESA-N	298.343	-0.591	0	40	CBAB	
Cc1c(CN2CCO[C@](C)(C(N)=O)C2)cnn1C	19747089	XGNNGRUJEIRIGQ-LBPRGKRZSA-N	252.318	-0.195	0	40	CBAB	
O=C1CCSC[C@H](C(=O)N[C@@H]2CCSC2=O)N1	75171406	RUOPEQFIEKJMFW-RNFRBKRXSA-N	274.367	-0.244	0	40	CBAB	
CC[C@@H]1CN(C(=O)CN2CC(=O)NC2=O)C[C@H]1N(C)C	89948415	QTYPTWWSGSQIFQ-NXEZZACHSA-N	282.344	-0.663	0	40	CBAB	
CNC(=O)[C@H](C)Oc1ccc(S(N)(=O)=O)cc1	105867122	FZYKSBWMFARWLY-ZETCQYMHSA-N	258.299	-0.153	0	40	CBAB	
C[C@H]1CN(C[C@@H](O)CN2CCCNCC2)C[C@@H](C)O1	108362995	HJBZXKFAAKNDLH-MJBXVCDLSA-N	271.405	-0.248	0	40	CBAB	
C[C@H](NS(=O)(=O)NCC(F)(F)F)C(=O)O	160283400	QLPMEGHPEKSULP-VKHMYHEASA-N	250.198	-0.554	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2ccn(C)n2)Cc2ccnn21	248109536	GTQIMUYBEYYXEI-LLVKDONJSA-N	288.311	-0.440	0	40	CBAB	
CN1CCC(N2CCN(C)C[C@@H](C(N)=O)C2)CC1	257285943	PJMULDQADYHUBR-LLVKDONJSA-N	254.378	-0.571	0	40	CBAB	
CS(=O)(=O)NC[C@H]1CCC[C@@H]1NC(=O)c1cnn[nH]1	333977619	DDWXGYSZAXIUNG-SFYZADRCSA-N	287.345	-0.748	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CC(n3nccn3)C2)c1	1565520549	XYOYCXSLXANATJ-UHFFFAOYSA-N	268.302	-0.743	0	40	CBAB	
Cc1nc(-n2nnc(CO)c2CO)nc2c1CCC2	4072983	YUKOLVHPVMUKJQ-UHFFFAOYSA-N	261.285	-0.161	0	40	CBAB	
CCOc1ccc(N[C@@]2(CO)OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	4773148	YLZQUQLHUPJLOJ-SYQHCUMBSA-N	299.323	-0.701	0	40	CBAB	
Cn1c(N)c(C(=O)CN2CCCCCC2)c(=O)n(C)c1=O	6948327	MQKXAEKGWIBMSV-UHFFFAOYSA-N	294.355	-0.275	0	40	CBAB	
COC(=O)/C=C(\Nc1ccc(S(N)(=O)=O)cc1)C(N)=O	12321554	NMXVBYKWRWRMAZ-TWGQIWQCSA-N	299.308	-0.712	0	40	CBAB	
CCn1cc(NC(=O)C[C@H]2NC(=O)NC2=O)ccc1=O	49092823	RYQOVZIBNKHZAB-MRVPVSSYSA-N	278.268	-0.595	0	40	CBAB	
Cc1nn(C)cc1[C@@H](C)NS(=O)(=O)N1CCOCC1	69125685	DPNZTGZFSUYHHU-SNVBAGLBSA-N	288.373	-0.044	0	40	CBAB	
C[C@]1(C(N)=O)CN(C(=O)Cn2cc(Cl)cn2)CCO1	72379769	CMXFEPDPISNDAL-LLVKDONJSA-N	286.719	-0.361	0	40	CBAB	
Cc1cc(NC(=O)CNC(=O)c2ccnn2C)n(C)n1	96192301	PDCDTDHZKZZTQF-UHFFFAOYSA-N	276.300	-0.169	0	40	CBAB	
COCCC(=O)N1C[C@H]2CN(CCN(C)C)C(=O)[C@H]2C1	96244969	VIBNQWZTIYVQJV-NEPJUHHUSA-N	283.372	-0.499	0	40	CBAB	
COCC(=O)NC[C@H]1CCn2nccc2CN1C	585097230	IUTIKUSYUWPXEP-SNVBAGLBSA-N	252.318	-0.150	0	40	CBAB	
CS(=O)(=O)N1CCN(C(=O)c2ccncc2)CC1	316958	RHYYIBWPHOCVGX-UHFFFAOYSA-N	269.326	-0.201	0	40	CBAB	
COCCCN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	2107305	GMXUANDJYZKPIU-WTBMIXGQSA-N	267.281	-0.111	0	40	CBAB	
O=C(CCCCCCC(=O)NCCO)NCCO	4538772	UTCXRPLHVPTOBE-UHFFFAOYSA-N	260.334	-0.456	0	40	CBAB	
O=C(c1ccncc1)n1cnc2c(=O)[nH]c(=O)[nH]c21	5906336	OIPQLZAGGDVUCU-UHFFFAOYSA-N	257.209	-0.504	0	40	CBAB	
CC(=O)c1ccc(S(=O)(=O)N[C@@H](CO)C(=O)O)cc1	20003363	IQSNRUSEFYZYGJ-JTQLQIEISA-N	287.293	-0.387	0	40	CBAB	
O=C(Cn1nnc2ccccc21)N[C@@H]1CCS(=O)(=O)C1	32611642	MRLODWQDEHVONS-SECBINFHSA-N	294.336	-0.265	0	40	CBAB	
C[C@H]1CN(C(=O)NCCCN(C)S(C)(=O)=O)CCO1	46981831	YOXVWLJKLSOOPM-JTQLQIEISA-N	293.389	-0.302	0	40	CBAB	
NC(=O)c1cc(-n2cnnc2)cc(-n2cnnc2)c1	70461767	WTQAEOALDWMLPN-UHFFFAOYSA-N	255.241	-0.053	0	40	CBAB	
Cc1ccc(C(=O)NC2CCN(CC(N)=O)CC2)c(=O)[nH]1	75118608	NTNLJRUTFLHNQU-UHFFFAOYSA-N	292.339	-0.637	0	40	CBAB	
CNc1ccc(C(=O)O)cc1S(=O)(=O)NCCO	217706617	QKVIXIWBAFMASV-UHFFFAOYSA-N	274.298	-0.303	0	40	CBAB	
CN1CCN(C(=O)Cc2ccc(F)cc2)[C@@H](C(N)=O)C1	257329175	XIVAFJLHERIKPV-GFCCVEGCSA-N	279.315	-0.004	0	40	CBAB	
CCn1cc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2O)c(C)n1	643585026	FSBPULNYAXGJNU-RTXFEEFZSA-N	297.355	-0.036	0	40	CBAB	
CC(=O)Nc1nc(NC(C)=O)nc(NC(C)=O)n1	3185436	ZZUIZULDVRLXNB-UHFFFAOYSA-N	252.234	-0.253	0	40	CBAB	
O=C(COC(=O)C1=NNC(=O)CC1)NCC(F)(F)F	4334138	QSAUWTKMILFOID-UHFFFAOYSA-N	281.190	-0.526	0	40	CBAB	
O=c1[nH]cc(S(=O)(=O)NCc2cccs2)c(=O)[nH]1	4479998	OSTTVSGJCVFMBP-UHFFFAOYSA-N	287.322	-0.397	0	40	CBAB	
C[C@H]1C[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C(=O)O1	12559210	CWDOUXVEBZLVPM-NKWVEPMBSA-N	278.268	-0.690	0	40	CBAB	
CCOC(=O)c1nc(CC(=O)N2CCOCC2)no1	40267648	PJSOMQDAJBIEPM-UHFFFAOYSA-N	269.257	-0.352	0	40	CBAB	
C[C@H](O)CN1CCN(CC(=O)NCC(F)(F)F)CC1	70011031	LFDJUTVYZPQBGL-VIFPVBQESA-N	283.294	-0.337	0	40	CBAB	
C[C@@]1(C(N)=O)CN(C(=O)C2CCOCC2)CCO1	72378244	SVNGRCCKMNKACI-LBPRGKRZSA-N	256.302	-0.484	0	40	CBAB	
CCCCNC(=O)C(=O)NCCCN1CCOCC1	111501146	DICUFOPMPWUEQJ-UHFFFAOYSA-N	271.361	-0.259	0	40	CBAB	
CC(C)n1c(C(N)=O)nc2c1c(=O)n(C)c(=O)n2C	408977600	JDQXTKUNRDBASA-UHFFFAOYSA-N	265.273	-0.887	0	40	CBAB	
CC(C)(C)[C@@H]1CNC(=O)[C@H]1C(=O)N1CC[C@@H](O)C1	606440752	WGVLWKGHBXBIHI-BBBLOLIVSA-N	254.330	-0.012	0	40	CBAB	
Cn1cnc(N2CCC[C@H](NS(C)(=O)=O)C2)cc1=O	656108249	WXSFKBSPTZWVMV-VIFPVBQESA-N	286.357	-0.702	0	40	CBAB	
CN1C[C@@H]2CN(C(=O)CC3(O)CCC3)C[C@@H]2C1=O	1142618371	PZWPRNKZJNOFRM-ZJUUUORDSA-N	252.314	-0.162	0	40	CBAB	
NC(=O)CSc1nnnn1-c1ccc2c(c1)OCO2	300163	WKVBCLKAHNFDCQ-UHFFFAOYSA-N	279.281	-0.032	0	40	CBAB	
CC(=O)NCCSC(=O)C(=O)SCCNC(C)=O	1575002	SYCSEXBMSWGQIG-UHFFFAOYSA-N	292.382	-0.222	0	40	CBAB	
O=C(NCCO)C(=O)Nc1ccc(Cn2cncn2)cc1	13693142	MMZMVOBJDHTJSV-UHFFFAOYSA-N	289.295	-0.627	0	40	CBAB	
CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3C2(O)O)O1	15306106	BGNGIHFLGJGMFF-UYXSQOIJSA-N	276.285	-0.305	0	40	CBAB	
Cc1noc(CN2CCC[C@@H](NS(C)(=O)=O)C2)n1	41622462	KCRWAJZFSFLYPZ-SECBINFHSA-N	274.346	-0.108	0	40	CBAB	
C[C@@H](Cn1cccn1)NC(=O)CC[C@@H]1NC(=O)NC1=O	42501493	ZHTMBHWJBJNDOW-IUCAKERBSA-N	279.300	-0.624	0	40	CBAB	
C[C@@H](C(=O)NC[C@H]1CCS(=O)(=O)C1)n1cccn1	45075772	HFHMHLWMAYPGRN-VHSXEESVSA-N	271.342	-0.005	0	40	CBAB	
COCCn1nc(C(=O)N2CCOCC2)ccc1=O	48311667	VLZXIXHZMNSVKB-UHFFFAOYSA-N	267.285	-0.638	0	40	CBAB	
CCCCN(CCO)CC(=O)N1CCN(C(C)=O)CC1	49800272	GYBFAPVCNIUJMV-UHFFFAOYSA-N	285.388	-0.229	0	40	CBAB	
O=S1(=O)CC[C@H](NC[C@@H]2CNc3ccnn3C2)C1	58309841	HMSNILQITGVVCY-ZJUUUORDSA-N	270.358	-0.299	0	40	CBAB	
O=C(C[C@H]1CCCO1)NCCN1CCCS1(=O)=O	58427688	USORHSLKFGHECS-SNVBAGLBSA-N	276.358	-0.293	0	40	CBAB	
COC[C@H](C)NC(=O)[C@H]1CCCN1S(C)(=O)=O	65412863	SLIQOEXWWZFMKA-DTWKUNHWSA-N	264.347	-0.439	0	40	CBAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2cc(C)n[nH]2)CC1	71881878	XDXJIQWMKZTGBF-LBPRGKRZSA-N	296.371	-0.127	0	40	CBAB	
CC(=O)N1CCC(C(=O)N2CCO[C@](C)(C(N)=O)C2)CC1	72379704	MEGOSMIHYAPTDG-AWEZNQCLSA-N	297.355	-0.652	0	40	CBAB	
COCCN(C)S(=O)(=O)N[C@H]1CN(C)C[C@H]1C	78898980	IKBLERNYMFSQDX-ZJUUUORDSA-N	265.379	-0.651	0	40	CBAB	
COc1ccc(S(=O)(=O)N[C@H]2CCC(=O)NC2=O)cc1	90014857	FJKIJLREDNQLSK-JTQLQIEISA-N	298.320	-0.221	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)c2cnccn2)CCN1C(C)C	257244817	IMYDBIVESWAODK-LBPRGKRZSA-N	291.355	-0.243	0	40	CBAB	
O=C(N[C@@H]1CN(Cc2cc[nH]n2)C[C@H]1O)c1c[nH]cn1	257248832	JFKJRXNWAXLNLL-GHMZBOCLSA-N	276.300	-0.892	0	40	CBAB	
Cn1ccc(CN2CC[C@@H]3NC(=O)CO[C@H]3CC2)n1	257324386	WOMGQWVRTZXDDQ-RYUDHWBXSA-N	264.329	-0.101	0	40	CBAB	
CCc1ccc(CNC(=O)C(=O)NCCO)cc1	408706842	FVHNJCUTTUWCQX-UHFFFAOYSA-N	250.298	-0.026	0	40	CBAB	
CCCn1cc(C(=O)N2C[C@H](CC(=O)NC)[C@@H](O)C2)cn1	585276763	INDXMRFTMYUDCF-JQWIXIFHSA-N	294.355	-0.138	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccon2)[C@@H]1O	585287280	WTDSHTXZVNXRKS-BBBLOLIVSA-N	256.258	-0.479	0	40	CBAB	
CCN1CCN(C(=O)NC[C@@]2(O)C=CCCC2)C(=O)C1=O	606440587	FHQSWIGUVKWJBC-CQSZACIVSA-N	295.339	-0.142	0	40	CBAB	
Nc1cn(CC(F)(F)F)nc1C(=O)NCCO	685936277	OHGQAGYXBIMWOD-UHFFFAOYSA-N	252.196	-0.250	0	40	CBAB	
CN1CCO[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]21	1142640228	RPYPXILLRSDYEN-LVEVGFFFSA-N	252.314	-0.580	0	40	CBAB	
CC(C)NC(=O)[C@H](C)N1CCN(CCn2nccn2)CC1	2086865357	PFDJXPGRNVDQMY-ZDUSSCGKSA-N	294.403	-0.191	0	40	CBAB	
O=C(O)CNOCN1C(=O)c2ccccc2C1=O	1873098	IBKJCMBEASQTIJ-UHFFFAOYSA-N	250.210	-0.154	0	40	CBAB	
Cn1c(SCCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C	4721800	XJYCASJWULLLAK-UHFFFAOYSA-N	284.297	-0.473	0	40	CBAB	
C[C@H](CO)NC(=O)CSc1ncnc2nc[nH]c12	6524622	PERFNMYPHCAQHF-ZCFIWIBFSA-N	267.314	-0.058	0	40	CBAB	
C[C@H](OC(=O)c1ccccc1-n1cnnn1)C(N)=O	9839451	YJSYHBQVNAUOPE-ZETCQYMHSA-N	261.241	-0.307	0	40	CBAB	
CS(=O)(=O)N1CCN([C@@H](C(N)=O)c2ccccc2)CC1	21324963	JMNUIEGWIUSKNB-GFCCVEGCSA-N	297.380	-0.210	0	40	CBAB	
CCCCNC(=O)CN1CCN([C@@H](C)C(N)=O)CC1	23288365	HHSOPLGVWRTZCL-NSHDSACASA-N	270.377	-0.606	0	40	CBAB	
C[C@H](C(=O)NC1CC1)N1CCN(S(C)(=O)=O)CC1	25403259	VFNGFCXOEWHEMI-SECBINFHSA-N	275.374	-0.769	0	40	CBAB	
CCCCC[C@@H](C)NC(=O)NC(C(N)=O)C(N)=O	29726503	HACGYBXPHUDWEL-SSDOTTSWSA-N	258.322	-0.406	0	40	CBAB	
COCC(=O)NC1CCN(S(C)(=O)=O)CC1	40497265	YVXIATRURMUXKD-UHFFFAOYSA-N	250.320	-0.827	0	40	CBAB	
CNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)C3CC3)C[C@H]1O2	96252784	CTAIOHBDTDBKMT-FKTZTGRPSA-N	274.342	-0.686	0	40	CBAB	
O=C(CC[C@@H]1NC(=O)NC1=O)NCCCCn1ccnc1	97915197	ITJAMLJEEVOURB-JTQLQIEISA-N	293.327	-0.232	0	40	CBAB	
CN(C(=O)c1cc(C2CC2)on1)[C@@H]1COC[C@@H](O)[C@H]1O	585287391	ZWCRSXXWJSLAEJ-FOGDFJRCSA-N	282.296	-0.255	0	40	CBAB	
CN1CCOC[C@]2(C1)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CCO2	1565544757	QGRMIIFZPAYENN-JLNYLFASSA-N	296.367	-0.562	0	40	CBAB	
CC1(NC(=O)COCC(=O)O)COC(C)(C)OC1	2061001105	OPHNRDDOWGUQBG-UHFFFAOYSA-N	261.274	-0.255	0	40	CBAB	
NC(=O)COc1ccc(/C=C2/NC(=O)NC2=O)cc1	72970	TZSYKHSPQWADBE-WEVVVXLNSA-N	261.237	-0.269	0	40	CBAB	
CS(=O)(=O)[C@]12CCCN1C(=O)[C@H]1CCCN1C2=O	1562995	XAJYWWXBPOIUPF-KCJUWKMLSA-N	272.326	-0.646	0	40	CBAB	
CNc1nc2c(N)ncnc2n1[C@@H]1C[C@H](O)[C@H](CO)O1	4775783	QPKHFQHVYJMSQB-ACZMJKKPSA-N	280.288	-0.909	0	40	CBAB	
COC(=O)CNC(=O)c1nc2nc(C)cc(C)n2n1	5345508	OJYOOZKLFHRPFF-UHFFFAOYSA-N	263.257	-0.356	0	40	CBAB	
Cn1c(CN2CCOCC2)nnc1SCC(N)=O	19799301	JEYUFFOOEKZEHR-UHFFFAOYSA-N	271.346	-0.775	0	40	CBAB	
C[C@@H](Cn1cccn1)NS(=O)(=O)c1cnn(C)c1	40528060	UDQLVESMTWKTMY-VIFPVBQESA-N	269.330	-0.016	0	40	CBAB	
COCCn1nc(C(=O)NC2=NCCS2)ccc1=O	48389439	NFVGDROCPRGAPA-UHFFFAOYSA-N	282.325	-0.278	0	40	CBAB	
COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1c[nH]cn1	96081246	YEIKMQGVRKNBEJ-GHMZBOCLSA-N	278.312	-0.129	0	40	CBAB	
CNC(=O)CO[C@H]1CO[C@@]2(CCN(CC(C)(C)O)C2)C1	107785309	BFVHWGPEHRUTHX-RISCZKNCSA-N	286.372	-0.247	0	40	CBAB	
Cn1cnnc1S(=O)(=O)C1CN(C(=O)C2CC2)C1	244942693	CVHMCFLYOJDUIF-UHFFFAOYSA-N	270.314	-0.790	0	40	CBAB	
COc1ccccc1C(=O)N1CCN(C)C[C@@H]1C(N)=O	257229583	FYQUXLBXHVQGBH-LLVKDONJSA-N	277.324	-0.063	0	40	CBAB	
Cc1ccnn1CCC(=O)N1CCN(C)C[C@@H](C(N)=O)C1	257285402	PGYGLMPGNFWTCU-GFCCVEGCSA-N	293.371	-0.543	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CCCC[C@H]2C(N)=O)c1	257323927	WMLTWUJWNDQEQA-QMMMGPOBSA-N	272.330	-0.551	0	40	CBAB	
O=S(=O)(C1CC1)N1Cc2ccnn2CC[C@H]1CO	585098047	SQTIAZOEJYQIRJ-JTQLQIEISA-N	271.342	-0.058	0	40	CBAB	
O=C1NC(=O)[C@@H]2CN(c3ncnc4c3ncn4C3CC3)C[C@@H]12	2298049963	LOMBDWLZPREEGJ-RKDXNWHRSA-N	298.306	-0.130	0	40	CBAB	
Cc1ccc(NC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO)cc1C	3897450	QNRFMBRRBOYLJH-WOPDTQHZSA-N	269.297	-0.683	0	40	CBAB	
CCOC(=O)C1CCN(C(=O)COCC(=O)O)CC1	4724899	FYWCWZNHQNBURX-UHFFFAOYSA-N	273.285	-0.111	0	40	CBAB	
Cn1cc([C@H]2NC(=O)c3ccccc3N2)c(=O)n(C)c1=O	12540994	ZYYKSJVZKNOPEK-LLVKDONJSA-N	286.291	-0.062	0	40	CBAB	
CCCCOC(=S)N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	15220836	IGPAFQHPIMRORE-UYXSQOIJSA-N	265.331	-0.883	0	40	CBAB	
O=C(CN1CCNC(=O)C1)NCCOc1ccccc1	16388801	MMQQXKZHAZGZAD-UHFFFAOYSA-N	277.324	-0.387	0	40	CBAB	
Cc1[nH]c2nc(C(=O)N3CCOCC3)nn2c(=O)c1C	18221990	JNTSFVBFRIUTPX-UHFFFAOYSA-N	277.284	-0.493	0	40	CBAB	
COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)OC	22058026	JQDATOSTIXPOHJ-NKWVEPMBSA-N	277.273	-0.413	0	40	CBAB	in-vitro
CN(CCO)CCOC(=O)NC[C@@H]1CCS(=O)(=O)C1	40168434	BKGLNLYQJQZMPL-JTQLQIEISA-N	294.373	-0.929	0	40	CBAB	
Cc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1	43771829	PRUTYPUPPIPZBT-IVZWLZJFSA-N	266.253	-0.061	0	40	CBAB	
Cn1cnc(S(=O)(=O)NC2(CN)CCCC2)c1	52095789	OFZWKXGBJGTDIA-UHFFFAOYSA-N	258.347	-0.030	0	40	CBAB	
CS(=O)(=O)CCN1CCO[C@H](Cn2cccn2)C1	69464657	QHLWJCDTOLMDMC-NSHDSACASA-N	273.358	-0.372	0	40	CBAB	
Cc1cc(NC(=O)c2c[nH]c(=O)n(C)c2=O)no1	70631624	AVWDZVOQGNODFJ-UHFFFAOYSA-N	250.214	-0.378	0	40	CBAB	
Cn1nc2c(cc1=O)C[C@H](NC(=O)c1cc[nH]n1)CC2	225788243	GRMVPYWXTDJRFQ-SECBINFHSA-N	273.296	-0.209	0	40	CBAB	
CN1CCN(Cc2c[nH]cn2)C[C@H](C(=O)N(C)C)C1	257210943	BWUWCJNOCOTEOC-LLVKDONJSA-N	265.361	-0.139	0	40	CBAB	
CCS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1	2659555	APMJGVKIFSLSQA-UHFFFAOYSA-N	278.355	-0.227	0	40	CBAB	
COc1ccc(CCNC(=O)C(=O)NCCO)cc1OC	4525692	SQTMMQOMTWXYSK-UHFFFAOYSA-N	296.323	-0.529	0	40	CBAB	
CCNC(=S)N1CCNC(=O)[C@@H]1CC(=O)OC	8773131	QSSNCMTXNDYJBG-ZETCQYMHSA-N	259.331	-0.756	0	40	CBAB	
CCC(CO)(CO)NC(=O)c1nc(-c2cccnc2)no1	12391654	MFPLQTHBOSMGDB-UHFFFAOYSA-N	292.295	-0.005	0	40	CBAB	
Cc1c(CCO)sc[n+]1CC1=CN[C@@H](C)NC1=O	19594580	JIXXZTVWKICOEC-SECBINFHSA-O	268.362	-0.172	0	40	CBAB	
O=CN1CCN(C(=O)c2cccc(-n3cnnn3)c2)CC1	20744436	CCVOWMHEQMUREN-UHFFFAOYSA-N	286.295	-0.424	0	40	CBAB	
COC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(C)C2)CC1	35221645	XPKALBVMUGLTBR-JTQLQIEISA-N	268.313	-0.124	0	40	CBAB	
Cc1c([C@H]2C[C@H](C(=O)O)N(C)S(=O)(=O)N2)cnn1C	35360891	RONGMSYBKRMTSR-RKDXNWHRSA-N	288.329	-0.607	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)N2CCCC[C@H]2C(=O)O)c1=O	36974857	LKBRVGFMVXGBDX-VIFPVBQESA-N	295.295	-0.987	0	40	CBAB	
NCc1ccc(C(=O)N2CCN(S(N)(=O)=O)CC2)cc1	38101492	TYMHBXUXIBLESD-UHFFFAOYSA-N	298.368	-0.893	0	40	CBAB	
O=C(CS(=O)(=O)c1ccccn1)N1CCOCC1	44946855	GWHBLXJVLGLOLM-UHFFFAOYSA-N	270.310	-0.286	0	40	CBAB	
CCNC(=O)CN1CCN([C@@H]2C[C@@H](C)OC2=O)CC1	71852583	SGKDCOXGEOXTGW-GHMZBOCLSA-N	269.345	-0.556	0	40	CBAB	
CS(=O)(=O)c1cccc(C(=O)NC[C@]2(O)CCNC2)c1	72165573	TZPBSJIFNBOQDD-ZDUSSCGKSA-N	298.364	-0.456	0	40	CBAB	
CN1CCC(C(=O)NCCN2CCOCC2)CC1	74707302	SJDIWLVMPXINSC-UHFFFAOYSA-N	255.362	-0.223	0	40	CBAB	
CNc1ccccc1C(=O)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	252019490	XLGJBANZFAQPOK-WYOLEOQASA-N	297.307	-0.287	0	40	CBAB	biogenic,in-vitro
CO[C@@H]1COC[C@@H](N(C)C(=O)C2CCOCC2)[C@@H]1O	585287016	QWHPBMXODJULHG-UTUOFQBUSA-N	273.329	-0.354	0	40	CBAB	
NC[C@@H](O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2	1295527	ZZFPBRBQJJWPDK-IJLUTSLNSA-N	263.341	-0.413	0	40	CBAB	biogenic
CS(=O)(=O)c1cc(S(N)(=O)=O)ccc1F	48961319	LBUQGJUXHYMFGR-UHFFFAOYSA-N	253.276	-0.123	0	40	CBAB	in-vitro
NC(=O)[C@@H]1CN(C(=O)CN2CCc3ccccc32)CCO1	50810283	WEWRSNHPQDDBBH-ZDUSSCGKSA-N	289.335	-0.238	0	40	CBAB	
C[C@H](C(=O)O)N(C)C(=O)[C@H]1CCCN1S(C)(=O)=O	54052265	PGYXAPOHIYIYIX-HTQZYQBOSA-N	278.330	-0.658	0	40	CBAB	
N#CN1CCCNCCNCCCN(C#N)CC1	68604760	LPPIYZQCSPDDPX-UHFFFAOYSA-N	250.350	-0.474	0	40	CBAB	
O=C(Cn1nc2ncccn2c1=O)NCc1ccco1	70635329	HCLMXNJCWMUVTM-UHFFFAOYSA-N	273.252	-0.200	0	40	CBAB	
COC[C@@](C)(O)CNC(=O)C(=O)NCc1cccs1	70643966	TVTSBZZCVIHJAG-LBPRGKRZSA-N	286.353	-0.122	0	40	CBAB	
CNC(=O)C1(C(=O)N2CCC[C@@H](n3cncn3)C2)CC1	72268090	XJOSKMWHELJANT-SNVBAGLBSA-N	277.328	-0.032	0	40	CBAB	
NS(=O)(=O)[C@@H]1CCCN(C(=O)N2CCOCC2)C1	85963672	FUSPGOZRMCYNAR-SECBINFHSA-N	277.346	-0.809	0	40	CBAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cccn3C)C[C@@H]2N1C	96063687	CIFYIKFSCWWTDI-RTXFEEFZSA-N	290.367	-0.084	0	40	CBAB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@@H]2C(=O)N1c1ccccc1O)[C@@H](O)[C@H]3O	103557746	HQQDXKDIQWQEPU-BEXHAEOCSA-N	289.287	-0.131	0	40	CBAB	
CCOC[C@@H](O)Cn1nnn(-c2ccccc2)c1=O	193799784	AOEVMVINBDKOQP-NSHDSACASA-N	264.285	-0.174	0	40	CBAB	
O=C1C[C@@H](C(F)(F)F)S(=O)(=O)C[C@@H](C(=O)O)N1	225806462	MQCHYVXLSULOKQ-IMJSIDKUSA-N	275.204	-0.695	0	40	CBAB	
CCN(CC)C[C@@H]1OC[C@H](NC(=O)NCCOC)[C@H]1O	514288539	HSROLSYWEGBYSL-SDDRHHMPSA-N	289.376	-0.598	0	40	CBAB	biogenic,in-vitro
CC(=O)c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4091968	QRLWYCSOVKUMIF-MQLXINIDSA-N	297.307	-0.899	0	40	CBAB	
O[C@@H]1CO[C@H](NC(=S)OC2CCCCC2)[C@H](O)[C@@H]1O	5289961	IXMODFFLGDVTEY-DBIOUOCHSA-N	291.369	-0.351	0	40	CBAB	
CNC(=O)NC(=O)Cn1cnc2ccccc2c1=O	6086862	XMCDWPTZSFPPAL-UHFFFAOYSA-N	260.253	-0.148	0	40	CBAB	
COc1ccc(C2=NN3C(=S)NNC3=NN2)cc1OC	16983302	MIGPOACJKQUDKS-UHFFFAOYSA-N	292.324	-0.066	0	40	CBAB	
NC(=O)C1CCN(c2nc(N)nc3[nH]cnc23)CC1	32094113	ZOMYIRLENYPZIJ-UHFFFAOYSA-N	261.289	-0.363	0	40	CBAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CC[C@H](N)C1	50242096	NXUYRPBQPKOXGS-VIFPVBQESA-N	258.347	-0.241	0	40	CBAB	
C[C@@H](C(=O)O)N1CCN([C@H](C)C(=O)NC2CC2)CC1	50878000	RRLDWBNNFGMAIZ-ZJUUUORDSA-N	269.345	-0.256	0	40	CBAB	
CN1CCC2(CCN(C(=O)CN3CCNCC3)CC2)C1	65394703	MDBFZMFYYFEVLD-UHFFFAOYSA-N	280.416	-0.164	0	40	CBAB	
Cc1cc(NC(=O)CCN)n([C@@H]2CCS(=O)(=O)C2)n1	72220455	QGXNCKSKVHMZAD-SECBINFHSA-N	286.357	-0.162	0	40	CBAB	
Cc1nn(C)c(C)c1CC(=O)N1CCOC[C@@H]1C(=O)O	88375511	WZUCKLQCRAGBJE-LLVKDONJSA-N	281.312	-0.109	0	40	CBAB	
O=C(N[C@@H]1CN(c2ncccn2)C[C@H]1O)c1ccccn1	257261076	LFPXXHBGSJNZHZ-VXGBXAGGSA-N	285.307	-0.149	0	40	CBAB	
Cc1ccc(S(=O)(=O)NCCO)cc1C(=O)O	2713946	XKHFOCPFCGZXAC-UHFFFAOYSA-N	259.283	-0.036	0	40	CBAB	
CSC1=CS(=O)(=O)[C@@H]2SC(=N)N[C@]12O	5720572	LDNNDYTWOBJNPD-NJGYIYPDSA-N	252.342	-0.095	0	40	CBAB	
Cn1ccc(CNC(=O)c2nn(C)cc2C(=O)O)n1	12397437	LYYDQKHXLYZDJW-UHFFFAOYSA-N	263.257	-0.218	0	40	CBAB	
COCCCNC(=O)CN(C)c1ncnc2c1cnn2C	14302647	GRZUKAOHNIYKIU-UHFFFAOYSA-N	292.343	-0.048	0	40	CBAB	
Nc1ccc(C2=N[C@@H]3C(=O)N[C@@H](N)N=C3N=C2)cc1	14982012	HPOXHTXTFXFVIS-CABZTGNLSA-N	256.269	-0.719	0	40	CBAB	
CCNC(=O)NC(=O)CN1CCC[C@@H]1C(=O)N(C)C	27566355	PMXXSIKGWITQGJ-SECBINFHSA-N	270.333	-0.615	0	40	CBAB	
CNC(=O)NC(=O)CNc1cccc(S(C)(=O)=O)c1	29942127	IXXANCAAJZGSKN-UHFFFAOYSA-N	285.325	-0.042	0	40	CBAB	
C[C@@H](NC(=O)CCNS(C)(=O)=O)[C@@H]1CCCO1	42484001	JOSZJFWTEGRKCC-BDAKNGLRSA-N	264.347	-0.391	0	40	CBAB	
CC(C)NC(=O)CN1CCN([C@@H](C)C(=O)O)CC1	51659439	LDEBFXIQMLMNIH-JTQLQIEISA-N	257.334	-0.398	0	40	CBAB	
C[C@H](CNC(=O)N1CCN(S(C)(=O)=O)CC1)N(C)C	65452169	FDINWCHTKXUUQQ-SNVBAGLBSA-N	292.405	-0.777	0	40	CBAB	
O=C(O)[C@@H]1COCCN1C(=O)c1ccc2[nH]nnc2c1	88375861	GZDNOFVRMBFKKO-JTQLQIEISA-N	276.252	-0.117	0	40	CBAB	
O=c1[nH]nc(CCCn2c(=O)[nH]c3ccccc3c2=O)[nH]1	89866516	PCSZVJKTNGUVFG-UHFFFAOYSA-N	287.279	-0.266	0	40	CBAB	
C[C@@H](Cn1cccn1)NC(=O)Cn1nc(O)ccc1=O	89904335	VWMYQCIWHMHCJB-VIFPVBQESA-N	277.284	-0.650	0	40	CBAB	
COC(=O)[C@@H](O)CNS(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1	95452539	UKFHQEPZZGJTRD-AEJSXWLSSA-N	294.373	-0.667	0	40	CBAB	
O=C(CC[C@H]1NC(=O)NC1=O)NCCCCn1ccnc1	97915196	ITJAMLJEEVOURB-SNVBAGLBSA-N	293.327	-0.232	0	40	CBAB	
Cc1nonc1C(=O)[C@H]1[C@H]2C(=O)[C@@H]3OC[C@@H](O3)[C@H]21	108247484	HSBUKHMBCOZJGR-RUZWHEBFSA-N	250.210	-0.253	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)c2cc(C)on2)C[C@H]1O	257316401	VFLGUJXOSFUYCF-NXEZZACHSA-N	253.258	-0.696	0	40	CBAB	
CCc1ncnc(N2C[C@H]3C(=O)NC(=O)[C@H]3C2)c1F	1163346883	NXCZYYNVPDHBAH-KNVOCYPGSA-N	264.260	-0.113	0	40	CBAB	
O[C@H]1COC[C@H]1N1CCN(c2ccncn2)CC1	2087120998	YILGTLLHZOSBLD-MNOVXSKESA-N	250.302	-0.642	0	40	CBAB	
COC(=O)c1c(O)[n+]([O-])c2ccc(OC)cc2[n+]1[O-]	2301103	UGZFOKSLZMJIIW-UHFFFAOYSA-N	266.209	-0.393	0	40	CBAB	
O=c1[nH]c(N2CCN(CCO)CC2)nc2c1CCC2	24252073	ZEDBXXRWRQTANI-UHFFFAOYSA-N	264.329	-0.627	0	40	CBAB	
NC(=O)COC(=O)CCn1ncc(=O)c2ccccc21	53024875	YKBONEPDPJUACT-UHFFFAOYSA-N	275.264	-0.185	0	40	CBAB	
COC(=O)CN1CCN(c2cc(C)nc3ncnn23)CC1	58330980	FQGBZNMOEBHUSM-UHFFFAOYSA-N	290.327	-0.272	0	40	CBAB	
C[C@H](O)CNCc1cnc(N2CCOCC2)nc1	62717776	PJNYEERBUAROTM-JTQLQIEISA-N	252.318	-0.216	0	40	CBAB	
Cn1cccc1[C@H](O)CNC(=O)C(=O)Nc1ccon1	75155136	KCQGYCMCEKFSBW-SECBINFHSA-N	278.268	-0.199	0	40	CBAB	
Cc1nnsc1C(=O)N1CCN(C[C@H](C)O)CC1	85436812	WNVCAURXNSSNSN-QMMMGPOBSA-N	270.358	-0.015	0	40	CBAB	
CS(=O)(=O)N1CCCN(C(=O)C2(O)CCC2)CC1	96012281	WBVBQPBSQFBCRK-UHFFFAOYSA-N	276.358	-0.605	0	40	CBAB	
C[C@H]1CCCN1S(=O)(=O)NCCN1CCOCC1	97095831	ZTLPBSPHBJUDSA-NSHDSACASA-N	277.390	-0.363	0	40	CBAB	
O=C(CCN1CCn2ccnc2C1)N1CCOCC1	97201641	MFLUKKCEOBXLTM-UHFFFAOYSA-N	264.329	-0.052	0	40	CBAB	
CCOC(=O)Cc1nnc(C([N+](=O)[O-])[N+](=O)[O-])[nH]1	101286414	JFJAXUMGQKNLIA-UHFFFAOYSA-N	259.178	-0.538	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CN	218579149	DXPIRRZIEDDFJH-DCAQKATOSA-N	258.318	-0.008	0	40	CBAB	
O=C(COc1ccccc1F)N[C@@H]1COC[C@@H](O)[C@H]1O	1615130078	ITQXPKZDSNFINU-BREBYQMCSA-N	285.271	-0.559	0	40	CBAB	
NC(=O)c1ccc[n+](CCC[n+]2cccc(C(N)=O)c2)c1	3023152	SELAYBBGWDVGIP-UHFFFAOYSA-P	286.335	-0.450	0	40	CBAB	
NC(=O)NC(=O)COC(=O)c1ccc2c(c1)OCCO2	6226465	OJQBEBOKZLMIQM-UHFFFAOYSA-N	280.236	-0.191	0	40	CBAB	
O=C(CN1CSCC1=O)Nc1nn2cnnc2s1	6881861	FZYZLTSMPZINIX-UHFFFAOYSA-N	284.326	-0.343	0	40	CBAB	
COCCNS(=O)(=O)c1ccc(C(=O)NOC)cc1	12931082	MEQQYXQJULNXBY-UHFFFAOYSA-N	288.325	-0.098	0	40	CBAB	
COc1ccc([C@]2(C)NC(=O)N(CC(N)=O)C2=O)cc1	14092715	XSNSSZIIROFPBS-ZDUSSCGKSA-N	277.280	-0.053	0	40	CBAB	
Cc1cc(C)c(CNC(=O)Cn2cccnc2=O)c(=O)[nH]1	32766793	QPJQSHKWQAXWML-UHFFFAOYSA-N	288.307	-0.135	0	40	CBAB	
Cc1n[nH]c([C@@H]2CN(CCNS(C)(=O)=O)CCO2)n1	76047991	SPUIKJUQYXECOA-VIFPVBQESA-N	289.361	-0.964	0	40	CBAB	
NS(=O)(=O)c1cc2c(cc1Cl)[C@@H](O)NC2=O	76556609	MMZIQYAGTHOGHN-SSDOTTSWSA-N	262.674	-0.278	0	40	CBAB	
Cn1cc(C[C@H]2[C@H](O)CCN2S(=O)(=O)C2CC2)cn1	96061629	JKHQFWLTNQGNCI-NWDGAFQWSA-N	285.369	-0.110	0	40	CBAB	
Cn1c(N)c(NCCN2CCCCC2)c(=O)n(C)c1=O	96517618	BLLTVQOVTAGXJB-UHFFFAOYSA-N	281.360	-0.436	0	40	CBAB	
CCC(CO)(CO)NC(=O)CN1CCC(C)CC1	97376837	RDXNENRBJADTJY-UHFFFAOYSA-N	258.362	-0.032	0	40	CBAB	
Cc1cnc(C(=O)N2C[C@H]3[C@H](NS(C)(=O)=O)[C@H]3C2)cn1	107253858	WQSTYBSXFFMQBO-JZYVYDRUSA-N	296.352	-0.595	0	40	CBAB	
CNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)O1	4758507	DYSDOYRQWBDGQQ-BIIVOSGPSA-N	265.273	-0.491	0	40	CBAB	
OC[C@@H]1O[C@H](n2cnc3ccccc32)[C@H](O)[C@H]1O	16951960	VQJDOEMQZNKEMJ-YFKTTZPYSA-N	250.254	-0.352	0	40	CBAB	
O=C1N(CN2CCOCC2)CCN1CN1CCOCC1	19798206	DOMNNRTVNZNYOS-UHFFFAOYSA-N	284.360	-0.697	0	40	CBAB	
CC(C)C[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)O	19979471	WZAYWZWZOPSZDP-IUCAKERBSA-N	292.357	-0.028	0	40	CBAB	
CS(=O)(=O)c1cccc(OCC(=O)NC(N)=O)c1	40543387	NSWRRWLXKCINFW-UHFFFAOYSA-N	272.282	-0.336	0	40	CBAB	
CCOC(=O)CN1CCCC[C@@H]1CNS(C)(=O)=O	51734822	PNAQANIXXUMRGG-SNVBAGLBSA-N	278.374	-0.047	0	40	CBAB	
COCCN(CC(N)=O)CC(=O)N1CCCCCC1	58325284	NQBLQBGYNGWEAW-UHFFFAOYSA-N	271.361	-0.177	0	40	CBAB	
Cc1ccc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)c(=O)[nH]1	75119148	PVRTVDRMGSHKKD-GFCCVEGCSA-N	284.337	-0.010	0	40	CBAB	
CN(C[C@H](O)COCc1ccccc1)S(N)(=O)=O	76106125	JOWLJVNZHVWIQU-NSHDSACASA-N	274.342	-0.301	0	40	CBAB	
COC(=O)[C@H]1CN(C(=O)[C@@H](N)C(C)C)CCN1C(C)=O	79420041	OXHDITZZGFDKEM-MNOVXSKESA-N	285.344	-0.798	0	40	CBAB	
CC(=O)N1CCN(C(=O)CN2CCC[C@@]2(C)C(=O)O)CC1	79490446	WJNQJYMDJFPKJL-AWEZNQCLSA-N	297.355	-0.384	0	40	CBAB	
CN1CCO[C@H](C(=O)NC[C@H](O)c2ccco2)C1	85505606	MFZIGUAEJRIQSU-ONGXEEELSA-N	254.286	-0.240	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)N2CCOCC2)[C@H](C)CO1	89930149	UDNZYOZZKAVGEU-ZJUUUORDSA-N	264.347	-0.327	0	40	CBAB	
Cc1noc([C@]23COC[C@H]2CN(S(C)(=O)=O)C3)n1	96110053	LWPDMFCYQJWBNQ-PSASIEDQSA-N	273.314	-0.463	0	40	CBAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	96930568	JKACUXCTUOMLPE-BDAKNGLRSA-N	291.238	-0.184	0	40	CBAB	
Cc1cc(C(=O)NC[C@H](O)Cn2ccccc2=O)no1	206888406	DDCRHGSJXBSALS-JTQLQIEISA-N	277.280	-0.064	0	40	CBAB	
CCOC(=O)N1NC(=S)N[C@H]2CS(=O)(=O)C[C@H]21	217362357	WRQOPMHXPUBXBB-NTSWFWBYSA-N	279.343	-0.997	0	40	CBAB	
Cc1n[nH]c(C)c1CC(=O)N1CCN(C)C[C@H](C(N)=O)C1	257256989	KNQQLIAHADPXHL-NSHDSACASA-N	293.371	-0.555	0	40	CBAB	
Cn1nnc2c(C(=O)N3C[C@@H](F)C[C@H]3CO)ccnc21	328662948	AYUZDYSLSQSYKX-YUMQZZPRSA-N	279.275	-0.092	0	40	CBAB	
COCC(=O)N[C@@H]1C[C@@H](c2nc(C)nn2C)CC[C@H]1O	2332241722	XLAHZOUAAJCXHN-HBNTYKKESA-N	282.344	-0.117	0	40	CBAB	
CCOc1nc(=O)c(C)cn1[C@@H]1C[C@H](O)[C@@H](CO)O1	5863716	ALVZYWVHJVQICM-AEJSXWLSSA-N	270.285	-0.409	0	40	CBAB	
CNC(=O)CN(C)S(=O)(=O)c1c(C)noc1C	8225378	CQHPRPVEUGMNNI-UHFFFAOYSA-N	261.303	-0.342	0	40	CBAB	
Cc1n[nH]c(=O)nc1NCc1ccc(S(N)(=O)=O)cc1	11990981	QDERIVQNBWXBBG-UHFFFAOYSA-N	295.324	-0.267	0	40	CBAB	
COC(=O)N1CCN(c2ncnc3c2nnn3C)CC1	13532916	ZTWQLWHPSBCQKF-UHFFFAOYSA-N	277.288	-0.353	0	40	CBAB	
COCCNC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1	29107042	IQNGTRLBHACXAZ-LBPRGKRZSA-N	290.323	-0.131	0	40	CBAB	
CN1CCO[C@@H](CNCc2ccc(OCC(N)=O)cc2)C1	69624559	XVVLYQDUCQWACT-AWEZNQCLSA-N	293.367	-0.029	0	40	CBAB	
C[C@](O)(CO)CNC(=O)[C@H]1CCCN(C(=O)C2CC2)C1	90287185	BPZYBVZQMVUCJG-SMDDNHRTSA-N	284.356	-0.506	0	40	CBAB	
Cc1cnc(C(=O)N[C@@]23C[C@H]2CN(S(C)(=O)=O)C3)cn1	106906482	LEBCAZFEDFACRQ-JOYOIKCWSA-N	296.352	-0.451	0	40	CBAB	
CC(=O)N1CCN(c2cnnc(N3CCOCC3)c2)CC1	224327532	PWJZFNTYLPAXKE-UHFFFAOYSA-N	291.355	-0.018	0	40	CBAB	
O[C@@H]1[C@H](O)COC[C@H]1N1CCN(Cc2ccco2)CC1	585291485	PENFQNLONUKFHD-MCIONIFRSA-N	282.340	-0.482	0	40	CBAB	
Cc1cc(N2CCO[C@H](C(=O)N3CCOCC3)C2)ncn1	1889101214	QYLLEZHETJVDQX-LBPRGKRZSA-N	292.339	-0.151	0	40	CBAB	
CCn1c(N(C)C)nc2c1c(=O)n(C)c(=O)n2C	119602	YRLDSXQERKHJTB-UHFFFAOYSA-N	251.290	-0.480	0	40	CBAB	
Cc1cc(=O)n(C)c(=O)n1CCCSC(=N)N	3098372	MEMJOKXAGFKMJX-UHFFFAOYSA-N	256.331	-0.128	0	40	CBAB	
CC[C@H](N)C(=O)N1CCOCCOCCOCC1	3900496	MDCSCJICYVAVIG-NSHDSACASA-N	260.334	-0.384	0	40	CBAB	
COc1ccc(C(=O)O[C@@H]2[C@@H](OC)OC[C@@H](O)[C@H]2O)cc1	4933704	SUPLYEZVLKNYNH-NMKXLXIOSA-N	298.291	-0.055	0	40	CBAB	
CC1(C)C(=O)O[C@@H](n2cc(F)c(=O)[nH]c2=O)C1=O	5707361	KAFJQYZHZNWMIY-SSDOTTSWSA-N	256.189	-0.674	0	40	CBAB	
COC(CNC(=O)C(=O)Nc1nccs1)OC	9995825	JJJMCVCZNLKMEK-UHFFFAOYSA-N	259.287	-0.183	0	40	CBAB	
C[C@H]1CCCN(S(=O)(=O)N2CCOCC2)[C@@H]1CN	70177289	ATXISHASUYXPMM-WDEREUQCSA-N	277.390	-0.377	0	40	CBAB	
COc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)cc1	245231682	ICFNOMMVIVXKRQ-BIRIHMBJSA-N	269.297	-0.065	0	40	CBAB	
CC(=O)N1CCN(c2ccc(-n3cncn3)nn2)CC1	575608190	WYBROPMNFLDVPB-UHFFFAOYSA-N	273.300	-0.274	0	40	CBAB	
Cc1ccc(S(=O)(=O)NCCNS(C)(=O)=O)cc1	2458954	ZPWMSUZSBBYDBQ-UHFFFAOYSA-N	292.382	-0.177	0	40	CBAB	
CCCCNC(=O)NS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	3158818	SGVIRVKXCOHOLF-MRVPVSSYSA-N	298.386	-0.397	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1[C@@H]1N[C@@H](C(=O)O)CS1	11767046	BHYACOMOMUGLGA-CLZZGJSISA-N	257.271	-0.840	0	40	CBAB	
CN(Cn1nc2ccccn2c1=O)[C@@H]1CCS(=O)(=O)C1	14287141	WKNRNTBHMSXZOW-SNVBAGLBSA-N	296.352	-0.428	0	40	CBAB	
O=C(NCCc1ccc2c(c1)OCCO2)[C@@H]1C[C@@H](O)CN1	20434159	SMQRFZFVOKCHNG-NEPJUHHUSA-N	292.335	-0.161	0	40	CBAB	
COC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C	47822309	WUESJFDZATUYRS-UHFFFAOYSA-N	280.284	-0.613	0	40	CBAB	
COC(=O)Cc1csc(NC(=O)[C@H]2CNC(=O)C2)n1	58015083	VIPYUJFBBYICQZ-ZCFIWIBFSA-N	283.309	-0.067	0	40	CBAB	
O=C(NCCN1CCCC1)NC[C@H]1CCS(=O)(=O)C1	65449573	UCKWGUFYWAMSAE-LLVKDONJSA-N	289.401	-0.184	0	40	CBAB	
CCn1nc2c(cc1=O)CN([C@@H]1CCOC1=O)CC2	76063867	BEGMFAOPDSUYDK-LLVKDONJSA-N	263.297	-0.063	0	40	CBAB	
Cc1cc(C)n(CC(=O)N2CCOC[C@H]2C(=O)O)n1	88373690	NFCGYGFNNPVERP-JTQLQIEISA-N	267.285	-0.188	0	40	CBAB	
CCS(=O)(=O)N1C[C@@H]2OCCN(CCN(C)C)[C@@H]2C1	96054314	DVHFFYJECJBQSD-NEPJUHHUSA-N	291.417	-0.717	0	40	CBAB	
COC(=O)C1=C[C@H](O)[C@H](O)[C@H](O[C@@H](C)C(=O)O)C1	96295899	QEIITRXHOIHGMT-DBNIFQIXSA-N	260.242	-0.930	0	40	CBAB	biogenic,in-vitro
CCNC(=O)CN(C)[C@@H](C)[C@H](C)S(C)(=O)=O	110591867	FSBMIDMYQIMYKB-IUCAKERBSA-N	250.364	-0.124	0	40	CBAB	
COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CO)cc1	218074364	KSEYSJHBMBXCDU-GRYCIOLGSA-N	271.338	-0.105	0	40	CBAB	
COCC(=O)NCCN1c2ccccc2N(C)S1(=O)=O	253472342	LLFMOVRHJZFROM-UHFFFAOYSA-N	299.352	-0.050	0	40	CBAB	
Cc1cc(C(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)ccc1F	585283694	CURBFLPDEYUXKV-UTUOFQBUSA-N	269.272	-0.015	0	40	CBAB	
OC[C@@H]1O[C@H](OC2CCCCC2)[C@@H](O)[C@H](O)[C@@H]1O	1757599	PUEQSGBQJWWOQJ-KNZXXDILSA-N	262.302	-0.864	0	40	CBAB	
CCN1CCN(C(=O)CNC(=O)c2cc(C)nn2C)CC1	40757559	RIWBGXYKAROUQU-UHFFFAOYSA-N	293.371	-0.378	0	40	CBAB	
CCCCN(C)S(=O)(=O)NC[C@H]1CCS(=O)(=O)C1	46799731	MNZRUACDWQYPRP-SNVBAGLBSA-N	298.430	-0.013	0	40	CBAB	
NC(=O)N1CCC(C(=O)N[C@H]2CCS(=O)(=O)C2)CC1	52602971	OLMPAPMIAFFASW-VIFPVBQESA-N	289.357	-0.920	0	40	CBAB	
COC[C@H](C)NS(=O)(=O)c1cccc(-n2cnnn2)c1	67419738	RDGFLPBVFNKKJS-VIFPVBQESA-N	297.340	-0.025	0	40	CBAB	
CO[C@H]1COC2(CCN(C(=O)CS(C)(=O)=O)CC2)C1	96110809	UPDUNKSEAAYRFZ-SNVBAGLBSA-N	291.369	-0.173	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)CC(F)(F)F	205688408	QYBSVXXVFFLYQR-RQJHMYQMSA-N	267.251	-0.269	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)C1(CN)CN	218132032	ZPFCMPLLJUFSCQ-NWDGAFQWSA-N	298.364	-0.171	0	40	CBAB	
CCCNc1ncc(CN[C@@H](CC(N)=O)C(=O)O)cn1	218763720	DTLWUWDERXYSME-VIFPVBQESA-N	281.316	-0.283	0	40	CBAB	
O=C(O)CN(CC(=O)O)C(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	247451291	ZYAKWTNQXTXTBY-JRPBRRGXSA-N	297.263	-0.493	0	40	CBAB	
C[C@@](O)(CNC(=O)CNS(C)(=O)=O)c1ccccc1	2050024741	FCHXWVHLTMEVSE-GFCCVEGCSA-N	286.353	-0.441	0	40	CBAB	
CC1(C)O[C@H]2[C@H](c3[nH]nc4c(O)nc(=O)[nH]c34)OC[C@H]2O1	3954411	FWAKSJVYBQFFSX-NLSBCDNUSA-N	294.267	-0.057	0	40	CBAB	in-vitro
COc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1	4557107	BCKDNMPYCIOBTA-ACZMJKKPSA-N	281.272	-0.942	0	40	CBAB	in-vitro
CC(=O)c1ccc(N[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1	5314046	PUVMKNXMLUAURC-QNWHQSFQSA-N	267.281	-0.260	0	40	CBAB	
C[C@H]1Oc2ccc(S(=O)(=O)NCC(N)=O)cc2NC1=O	12417092	LZJUAHKHEOSEHI-ZCFIWIBFSA-N	299.308	-0.830	0	40	CBAB	
O=C(CN1CC(=O)NC1=O)NC[C@H]1Cc2ccccc2O1	19375157	RSAACPKJYKIFEZ-SNVBAGLBSA-N	289.291	-0.342	0	40	CBAB	
C[C@H](C(=O)NCCCN1CCOCC1)n1cncn1	42377481	WZUAVXUAIUCIAJ-LLVKDONJSA-N	267.333	-0.322	0	40	CBAB	
O=C(NCc1nnc2n1CCC2)[C@@H]1CC(=O)N(C2CC2)C1	43966434	IDTAMMXZFNTQDS-SECBINFHSA-N	289.339	-0.149	0	40	CBAB	
CN(C)C(=O)[C@@H](NC(=O)Cn1cnnn1)c1ccccc1	59785538	LHDNNRHDEDTLBA-LBPRGKRZSA-N	288.311	-0.381	0	40	CBAB	
CC[C@H](NC(=O)NC(C(N)=O)C(N)=O)C1CCCCC1	69439052	SNXRWUKHVQLVJJ-VIFPVBQESA-N	284.360	-0.016	0	40	CBAB	
CC[C@@H]1CN(c2ccc3nnnn3n2)CCN1C[C@@H](C)O	72276331	IRFNMUAAVIBSFO-GHMZBOCLSA-N	291.359	-0.199	0	40	CBAB	
Cc1nccn1-c1ccc(=O)n(CCNS(C)(=O)=O)n1	75163048	GCQWEWOHHJJVNM-UHFFFAOYSA-N	297.340	-0.713	0	40	CBAB	
Cc1nc(C(=O)NC[C@@H]2CN(C3CC3)CCO2)no1	91623283	CCTMLKCXNGVLHB-SNVBAGLBSA-N	266.301	-0.029	0	40	CBAB	
C[C@H]1C[C@H](C(=O)O)C[C@@]1(C(=O)O)S(C)(=O)=O	96532506	WBHWQZBYUGBWMS-ATVXKPNKSA-N	250.272	-0.015	0	40	CBAB	
O=C(CN1CCn2ccnc2C1)N[C@H]1CCS(=O)(=O)C1	97201077	PCOPFFDCMCCPQW-JTQLQIEISA-N	298.368	-0.998	0	40	CBAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)N1CCNC1=O	102698419	JOTZPXKULSBSQF-DTORHVGOSA-N	277.280	-0.511	0	40	CBAB	
CN(C)C/C=C/C(=O)N[C@@H]1CCCC[C@@H](O)[C@@H]1O	585290560	YEHUCFZOAAQTLS-QGFMMLPSSA-N	256.346	-0.115	0	40	CBAB	
C[C@H]1C[C@@H]1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	3285308	JCOWOUXBDIJURD-BQBZGAKWSA-N	295.295	-0.952	0	40	CBAB	
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)c1nc2ccccc2s1	3954014	IHLGCRTYBDAHIA-RGOKHQFPSA-N	299.304	-0.503	0	40	CBAB	in-vitro
CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](C)O	4911635	CXSOKNWCTGHLRZ-ZCFIWIBFSA-N	267.289	-0.764	0	40	CBAB	
O=C(NCc1cccnc1)C(=O)NC[C@@H]1CCCO1	4959365	OZNNDYYPDVAQET-NSHDSACASA-N	263.297	-0.007	0	40	CBAB	
Nc1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	13520422	XCNVFDDRUPMRPU-ZIQFBCGOSA-N	287.337	-0.839	0	40	CBAB	in-vitro
C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)c1nnc2ccccc2n1	16248864	PDDQBDXBHIANDD-JADCEHMESA-N	265.269	-0.839	0	40	CBAB	
CCCCn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)O)C(=O)N2	20255180	XBWXLGKVOUZYKI-SSDOTTSWSA-N	295.295	-0.143	0	40	CBAB	
NC(=O)C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O	22143993	ZOGWFTFUKWIUPV-ZETCQYMHSA-N	290.272	-0.567	0	40	CBAB	in-vitro
Cc1noc(CN2CCN(S(=O)(=O)N(C)C)CC2)n1	28975221	MHMAUAMQVCAZML-UHFFFAOYSA-N	289.361	-0.698	0	40	CBAB	
O=C(NCc1ccc2c(c1)OCCO2)[C@H]1C[C@H](O)CN1	40805472	HQEYAMQZEMVPIW-WDEREUQCSA-N	278.308	-0.203	0	40	CBAB	
NC(=O)CNC(=O)Cc1csc(Nc2ncccn2)n1	49029403	ILQYLKNOPYZAQR-UHFFFAOYSA-N	292.324	-0.179	0	40	CBAB	
C[C@@H]1CN(CC(=O)NCC(C)(C)N2CCOCC2)CCO1	54172333	SQZJQXQZCVBLSS-CYBMUJFWSA-N	299.415	-0.066	0	40	CBAB	
CS(=O)(=O)N1CCOC[C@@H](Cc2ccncn2)C1	72381733	OTRXZHWPFXRDCJ-JTQLQIEISA-N	271.342	-0.073	0	40	CBAB	
CS(=O)(=O)[C@H]1CCN(S(=O)(=O)C2CC2)C1	96365167	KMLNOZQGFDKUAS-QMMMGPOBSA-N	253.345	-0.403	0	40	CBAB	
Cc1nonc1C(=O)[C@@H]1[C@H]2C(=O)[C@@H]3OC[C@H](O3)[C@@H]12	100239584	HSBUKHMBCOZJGR-MOFRDQBGSA-N	250.210	-0.253	0	40	CBAB	
CN(C)C(=O)N[C@@H]1COCc2c1cnn2CCO	306143745	YLHDFWBOOBOXPT-SECBINFHSA-N	254.290	-0.282	0	40	CBAB	
O=S(=O)(C1CC1)N1CCCN(CCn2ccnn2)CC1	1889139386	SPKPEHYKNPYJTH-UHFFFAOYSA-N	299.400	-0.222	0	40	CBAB	
COC(=O)C[C@H](C[P@@](=O)(O)CN(C)C=O)C(=O)OC	1758033	GIHFEUODVYYAJW-MRVPVSSYSA-N	295.228	-0.345	0	40	CBAB	
COc1ccc2c(c1)C=C1C(=O)NC(=O)N[C@]1(O)O2	3013267	XRXCYRGOUSANBE-GFCCVEGCSA-N	262.221	-0.044	0	40	CBAB	
Cc1ccnc(N2CCC(C(=O)NCC(N)=O)CC2)n1	4966004	YVGATYBJUKGKJZ-UHFFFAOYSA-N	277.328	-0.397	0	40	CBAB	
C[C@@]1(c2ccccc2)N=c2[nH]cnc2=C(C(N)=O)N1	5503496	PCDJXCHESPVGEH-ZDUSSCGKSA-N	255.281	-0.901	0	40	CBAB	
C[C@@H]1CN(CN2C(=O)C(=O)N(C)C2=O)C[C@@H](C)O1	12862779	WNLXQFIAOHZGFJ-HTQZYQBOSA-N	255.274	-0.526	0	40	CBAB	
CCOC(=O)Cn1cnc2c(nnn2CC)c1=O	13531656	IGBQZNVNFPGHDY-UHFFFAOYSA-N	251.246	-0.429	0	40	CBAB	
O=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCO1	21964373	SBNMWDWPNCBSRV-DTWKUNHWSA-N	253.258	-0.299	0	40	CBAB	
NCCN1CCN(S(=O)(=O)c2cccnc2)CC1	23478071	RQCLDHMTYCJMDD-UHFFFAOYSA-N	270.358	-0.653	0	40	CBAB	
Cc1ccc(C(=O)N2CCN(S(N)(=O)=O)CC2)n1C	40380811	MZBPMLNXVWBZBN-UHFFFAOYSA-N	286.357	-0.705	0	40	CBAB	
CCNC(=O)CN(C)Cc1nc(O)c2cnn(C)c2n1	49238429	YVRKXURQKXMOIZ-UHFFFAOYSA-N	278.316	-0.363	0	40	CBAB	
Cc1c(S(=O)(=O)CCN2CCNCC2)cnn1C	96524244	NLLPYVHGQGLEML-UHFFFAOYSA-N	272.374	-0.593	0	40	CBAB	
C[C@H](O)[C@@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O	218766515	NUNKWNHLVNLUDZ-GXSJLCMTSA-N	296.327	-0.763	0	40	CBAB	
CCC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1=O	256030374	NSAZKTLROGRNRV-VIFPVBQESA-N	274.342	-0.746	0	40	CBAB	
COCCN1C(=O)CO[C@H]2CN(c3cnccn3)C[C@@H]21	257240530	HTYYAJHHTTZFQO-QWRGUYRKSA-N	278.312	-0.461	0	40	CBAB	
Cc1cc2ncc(C(=O)[C@@H]3CNCCO3)c(N)n2n1	257322214	WFAVTGMIWNPQFQ-VIFPVBQESA-N	261.285	-0.209	0	40	CBAB	
Cc1nnc(NC(=S)N[C@H]2C=CS(=O)(=O)C2)s1	575425328	YEYXGDJSZCMMQP-LURJTMIESA-N	290.395	0.444	0	40	CBAB	
CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)CCn1cccc1	643586236	MWHAFSINQDZNQF-BZPMIXESSA-N	282.340	-0.295	0	40	CBAB	
CC[C@@H](C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	182554	FBRTVNGAUHJHTL-MRVPVSSYSA-N	293.327	-0.652	0	40	CBAB	biogenic
CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O	1576268	WYBVBIHNJWOLCJ-IUCAKERBSA-N	287.364	-0.808	0	40	CBAB	endogenous,in-vitro
CNc1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4946440	VEMBQZKPZAZEFQ-HAYRHPOISA-N	280.284	-0.916	0	40	CBAB	
CCCn1c(N)c(C(=O)CN2CCCC2)c(=O)[nH]c1=O	6625997	WHEMARDXKNBKOX-UHFFFAOYSA-N	280.328	-0.193	0	40	CBAB	
CCSC(SCC)[C@@H](O)[C@H](O)[C@@H](O)CO	14944597	IZQLWYVNJTUXNP-RNJXMRFFSA-N	256.389	-0.106	0	40	CBAB	
CNC(=O)CN(C)S(=O)(=O)c1ncn(C)c1Cl	27955700	FEWGQSFITOVNRT-UHFFFAOYSA-N	280.737	-0.560	0	40	CBAB	
C[C@@H](O)COCCOCCOCCOC[C@@H](C)O	39242627	FWSQTYSSARGHQF-VXGBXAGGSA-N	266.334	-0.186	0	40	CBAB	
O=C1CN(C(=O)C2CCC(Cn3cnnn3)CC2)CCN1	44892683	YAJMMKIPMCAVQJ-UHFFFAOYSA-N	292.343	-0.562	0	40	CBAB	
CS(=O)(=O)N1CCC(NC(=O)Nc2cn[nH]c2)CC1	45406623	QGLLVPHFOPIITQ-UHFFFAOYSA-N	287.345	-0.045	0	40	CBAB	
COCCNS(=O)(=O)c1sc(N)nc1C	68984716	LSTMSEBJGXWNMV-UHFFFAOYSA-N	251.333	-0.042	0	40	CBAB	
Cc1cnn(C[C@@H](C)NCc2cc(=O)n(C)c(=O)n2C)c1	69511346	BFTXWADTDVVZIK-LLVKDONJSA-N	291.355	-0.233	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)[C@H]2CCOC2)CC1	69924438	PBIFDEQZEMVZDW-RYUDHWBXSA-N	256.346	-0.062	0	40	CBAB	
Cn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2C(N)=O)cn1	96200966	NLEMXRIDZUAURJ-OLZOCXBDSA-N	293.371	-0.184	0	40	CBAB	
CS(=O)(=O)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1	97971518	JRVWIMOKWFOMCI-NXEZZACHSA-N	268.342	-0.196	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(N)CO	242495137	FWHPYDQFHGEZJF-IJLUTSLNSA-N	285.321	-0.385	0	40	CBAB	
CNC(=O)[C@]1(C)CN(CC(=O)N2CCCCC2)CCO1	257260762	LEFUXUIBTINXAJ-AWEZNQCLSA-N	283.372	-0.164	0	40	CBAB	
O=C(NCCN1C(=O)COC1=O)c1ccncc1F	575617233	UWEJOQIJHLVNFN-UHFFFAOYSA-N	267.216	-0.071	0	40	CBAB	
O=C(/C=C/c1cnc[nH]1)N[C@@H]1CCC[C@@H](O)[C@@H]1O	585291642	QZPWCCVTTHRWCX-NPXVAWEMSA-N	251.286	-0.187	0	40	CBAB	
CCCN(C(=O)c1cccn1C)[C@@H]1COC[C@@H](O)[C@H]1O	643585465	MYOVHYRFHGTIHK-UPJWGTAASA-N	282.340	-0.002	0	40	CBAB	
CCOC(=O)c1cnn2c1nnc1c(=O)n(C)cnc12	1408828	LNJWTJQCTCXJLJ-UHFFFAOYSA-N	274.240	-0.452	0	40	CBAB	
Cc1c(CCC(=O)O)c(=O)[nH]c2c1c(=O)[nH]n2C	12481455	CABWYWLWWFMOCH-UHFFFAOYSA-N	251.242	-0.119	0	40	CBAB	in-vitro
CC(=O)O[C@@H]1O[C@@H](CO)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	14687145	BGAWRLZKVIFLKK-ZRUFSTJUSA-N	276.241	-0.870	0	40	CBAB	
CS(=O)(=O)NC(=O)CCn1nnc2ccccc2c1=O	40543848	AVVFZELHCKAGKR-UHFFFAOYSA-N	296.308	-0.743	0	40	CBAB	
NS(=O)(=O)c1cnc(N2CCC[C@H](CO)C2)s1	58434901	GJUMCMHIRRCOEW-ZETCQYMHSA-N	277.371	-0.001	0	40	CBAB	
COCCNC(=O)[C@@H]1CCCCN1S(C)(=O)=O	65541873	SGMVMIIOCXOGFT-VIFPVBQESA-N	264.347	-0.437	0	40	CBAB	
CC(=O)N1CCO[C@H](c2cc(N3CC(O)C3)nc(C)n2)C1	72387921	KAENSGOLAIBKTN-ZDUSSCGKSA-N	292.339	-0.114	0	40	CBAB	
Cc1[nH]nc(O)c1CC(=O)N1CC[C@H]2CNC[C@H]21	77343716	LJJNBDQWOSGBAP-WCBMZHEXSA-N	250.302	-0.213	0	40	CBAB	
CCc1n[nH]c([C@@H]2CN(C(=O)[C@H]3CCC(=O)N3)CCO2)n1	83829787	JXFJYTYAMCANQD-BDAKNGLRSA-N	293.327	-0.454	0	40	CBAB	
COCCNCC(=O)N1C[C@H](C(N)=O)CC[C@H]1C	92496001	UGDVXTUNAQYGTO-NXEZZACHSA-N	257.334	-0.665	0	40	CBAB	
CS(=O)(=O)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1	96245038	ILEPMPQBXQONBT-ZJUUUORDSA-N	258.343	-0.254	0	40	CBAB	
CC(=O)NCC(=O)N1CCC[C@H](Oc2cnccn2)C1	225473161	TTYNQTAJUYSAOE-NSHDSACASA-N	278.312	-0.018	0	40	CBAB	
CN(C)S(=O)(=O)N1CCO[C@@H](c2nccnc2N)C1	257214154	CKVFCKJIDJAZNN-MRVPVSSYSA-N	287.345	-0.762	0	40	CBAB	
O=C(NCCN1C(=O)COC1=O)c1cncc(F)c1	575615063	BNVSFRAWVFRRIH-UHFFFAOYSA-N	267.216	-0.071	0	40	CBAB	
Cc1cc(C(=O)N2CC(CN3C(=O)COC3=O)C2)nn1C	575617123	SEGRIGPDMRDSLV-UHFFFAOYSA-N	292.295	-0.221	0	40	CBAB	
CC(=O)CSc1nnc(CNS(C)(=O)=O)o1	1337645	NMDIJEHWVWMCEA-UHFFFAOYSA-N	265.316	-0.200	0	40	CBAB	
CCOC(=O)c1cnc2nc(N3CCOCC3)nn2c1N	2581976	RJGZNIDLWPSKCX-UHFFFAOYSA-N	292.299	-0.280	0	40	CBAB	
O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nn1cnnc1	18137158	RFVYVVGCUZGSPT-IUCAKERBSA-N	277.284	-0.477	0	40	CBAB	
NC(=O)Cc1csc(NC(=O)Cn2ccccc2=O)n1	25407189	BEJYBGNHFZCZCN-UHFFFAOYSA-N	292.320	-0.029	0	40	CBAB	
Cn1cc(C(=O)NCc2ccccn2)c(=O)[nH]c1=O	40513687	CCBQZPRVRGEURR-UHFFFAOYSA-N	260.253	-0.601	0	40	CBAB	
NC(=O)[C@H]1C[C@H](O)CN1CC(=O)NCCc1ccccc1	65606314	LLEJXMYYQUNKEK-QWHCGFSZSA-N	291.351	-0.734	0	40	CBAB	
C[C@H]1CN(C(=O)CCn2ccnn2)C[C@@H]1N1CCOCC1	76052359	PITLRXIJCUSWBQ-STQMWFEESA-N	293.371	-0.153	0	40	CBAB	
Cc1nn(C)c(C)c1C(=O)N1CCOC[C@@H]1C(=O)O	88376118	GSWDTKPQGMWRBQ-SECBINFHSA-N	267.285	-0.037	0	40	CBAB	
CN(C)C(=O)[C@@]12CCO[C@@H]1CCN(S(C)(=O)=O)C2	96064831	SQVBMFTXBDKXRW-MWLCHTKSSA-N	276.358	-0.485	0	40	CBAB	
CN1CCN(CCO)C(=O)C12CCN([C@@H]1CCOC1)CC2	96230092	AKTXCBNLKYZYOW-CYBMUJFWSA-N	297.399	-0.624	0	40	CBAB	
COc1ccc(CCNC(=O)C(=O)NC[C@@H](C)O)cc1	170341172	ZHHXBJDBPQJILR-SNVBAGLBSA-N	280.324	-0.149	0	40	CBAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O)cc1	1728284	LESILPKULCPDIL-UHFFFAOYSA-N	286.309	-0.526	0	40	CBAB	
COC(=O)[C@@H]1C[C@@H](O)CN1C[C@H](O)C(F)(F)F	5914670	OFCMVPOHBJFJAO-VQVTYTSYSA-N	257.208	-0.482	0	40	CBAB	
CS(=O)(=O)Nc1ccc(C(=O)OCC(N)=O)cc1	12989143	RLJMPUHDILFKST-UHFFFAOYSA-N	272.282	-0.300	0	40	CBAB	
C1CO[C@H](Cn2nnnc2CN2CCOCC2)C1	19825328	SOTKZBXCMLQOKR-JTQLQIEISA-N	253.306	-0.316	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)c1	32917492	JIICRKFZVKRUKY-QMMMGPOBSA-N	273.314	-0.095	0	40	CBAB	
Cc1cc(C(=O)NCCCN(C)S(C)(=O)=O)no1	41949696	UCQKLLUUKVISAA-UHFFFAOYSA-N	275.330	-0.006	0	40	CBAB	
CC1=NN(C(=O)C(=O)N2N=C(C)C[C@]2(C)O)[C@@](C)(O)C1	59366449	MXXMUOWDDYMHQI-RYUDHWBXSA-N	282.300	-0.380	0	40	CBAB	
CC(=O)NCCNC(=O)CN[C@@H](C)[C@@H](C)n1cc(C)cn1	69516618	XFXNUEYYYWRHJW-NWDGAFQWSA-N	295.387	-0.017	0	40	CBAB	
Cc1ccnc(N2CCN(C(=O)[C@H](C)O)CC2)n1	95980041	OVNDCEFVTGSDPB-JTQLQIEISA-N	250.302	-0.186	0	40	CBAB	
O=C1CC[C@H](C(=O)N2CC(Oc3cccnc3)C2)N1	238871247	MYRBVJWEGGKKKQ-LLVKDONJSA-N	261.281	-0.050	0	40	CBAB	
CN1CCOCC2(CCN(C(=O)c3ncn(C)n3)CC2)C1	1565542026	CWUPXEGGEAGQMR-UHFFFAOYSA-N	293.371	-0.001	0	40	CBAB	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2CO[C@H](O2)[C@@H]1OC(C)=O	3843075	BAKQMOSGYGQJOJ-RMPHRYRLSA-N	288.252	-0.463	0	40	CBAB	in-vitro
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)C[C@H]2O)c(=S)[nH]1	4946065	HXXLXUUYARXUGG-OJFKHTATSA-N	283.313	-0.288	0	40	CBAB	
CC(=O)N1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1	9256271	XTWDHZFSXWAAGH-UHFFFAOYSA-N	286.357	-0.121	0	40	CBAB	
Cc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)nn1C	27970930	PCFGGQNDFIYVTD-QMMMGPOBSA-N	257.315	-0.355	0	40	CBAB	
Cc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	31539765	SCLFETMCMRCGEO-UJPOAAIJSA-N	269.297	-0.793	0	40	CBAB	
CC(C)S[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	36474597	OJOYPVVEPQFPPZ-MNDKRXPHSA-N	252.288	-0.980	0	40	CBAB	in-vitro
CN(C(=O)c1cnn(C)c1)[C@H]1CCS(=O)(=O)C1	44873231	VZEHJPDINNJTCL-VIFPVBQESA-N	257.315	-0.321	0	40	CBAB	
NS(=O)(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1	65434026	QWAKDCKAZUWVHX-UHFFFAOYSA-N	297.380	-0.057	0	40	CBAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCN(CCO)CC1	69947265	KZSMRSVDVUJWFT-OLZOCXBDSA-N	285.388	-0.720	0	40	CBAB	
Cn1ccnc1C(=O)NCc1cnc2n1CCNCC2	96197083	RZMSTCJUUSXUKI-UHFFFAOYSA-N	274.328	-0.308	0	40	CBAB	
O=C(O)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13	100840266	IUOYQEHMOHDDDU-VRDSTSQNSA-N	251.238	-0.401	0	40	CBAB	
COCC(=O)Nc1cnc(N2CCN(C)CC2)nc1	224251235	RKRYQNLGVASWOW-UHFFFAOYSA-N	265.317	-0.187	0	40	CBAB	
CN1C[C@@H](CO)CC12CN(C(=O)C1CC(O)C1)C2	585093937	QLWAHLXIGQWDCF-WHXUTIOJSA-N	254.330	-0.718	0	40	CBAB	
CN1CC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O	2665008	RTFSPTOCKHAPOC-UHFFFAOYSA-N	290.279	-0.382	0	40	CBAB	
CC(=O)Oc1ccccc1C(=O)NCC(=O)NCC(=O)O	2689482	DXUNGTQXZCUCKQ-UHFFFAOYSA-N	294.263	-0.458	0	40	CBAB	
CCN(C(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1	5428003	DTQVAPGNHPMSMJ-SNVBAGLBSA-N	276.358	-0.052	0	40	CBAB	
CNC(=O)Cn1c(=O)c2c(OC)c(C)cnc2n(C)c1=O	9571486	VLGGTIJOFIDBMB-UHFFFAOYSA-N	292.295	-0.842	0	40	CBAB	
CCn1c(SCc2nnn[nH]2)nnc1-c1nonc1N	12413688	IWJSFMHOSDXFIL-UHFFFAOYSA-N	294.304	-0.264	0	40	CBAB	
CN1C[C@](C)(O)[C@]2(C[C@@]3(C)N(C)N(C)C[C@@]3(C)O2)N1C	19170431	LXKALJLNKUNUAC-XJFOESAGSA-N	284.404	-0.044	0	40	CBAB	
NC(=O)Cc1ccc(OCc2noc(C(N)=O)n2)cc1	32095992	KAIICIPQXQJGOR-UHFFFAOYSA-N	276.252	-0.225	0	40	CBAB	
COCCNC(=O)C(=O)NC[C@@H](O)c1ccsc1	56906414	AHNHNODZEQVRMS-SECBINFHSA-N	272.326	-0.340	0	40	CBAB	
COCCN1CCN(C[C@H](O)Cn2cccn2)C[C@H]1C	69738893	ZFCMMXIBHRFELK-KGLIPLIRSA-N	282.388	-0.104	0	40	CBAB	
Cc1ccc(C(=O)N[C@@H]2CCCN(CC(N)=O)C2)c(=O)[nH]1	75125922	GGYBWNNTBXOCAF-SNVBAGLBSA-N	292.339	-0.637	0	40	CBAB	
COc1ncnc2c1CN(CCS(C)(=O)=O)CC2	97200459	RXUBMCQBPQZEDM-UHFFFAOYSA-N	271.342	-0.112	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(N)C(=O)O	242648405	QWWXCTCAUTVMRV-HOSYDEDBSA-N	299.304	-0.292	0	40	CBAB	
COCCC(=O)NC[C@]1(O)CCCN(c2ncccn2)C1	257220275	DKFWEDBREJRGGG-CQSZACIVSA-N	294.355	-0.039	0	40	CBAB	
CCn1cc(C(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)cn1	257243291	IGFVANUYSMLVPA-CHWSQXEVSA-N	294.355	-0.580	0	40	CBAB	
Cc1cnn(CC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)c1	257288851	PVYZWLYKQVYTJS-GHMZBOCLSA-N	252.318	-0.675	0	40	CBAB	
CNC(=O)C[C@]1(COC)CN(Cc2ncc[nH]2)CCO1	585276819	QWBPTAIRCXAGQE-CYBMUJFWSA-N	282.344	-0.237	0	40	CBAB	
C[C@@H](NC(=O)Cn1c(O)nc2ccccc2c1=O)C(=O)O	9046149	XUKABJAECWNTDT-SSDOTTSWSA-N	291.263	-0.309	0	40	CBAB	biogenic
O=c1[nH]c2cc3c(cc2[nH]c1=O)=N[C@@H]1C=CC=C[C@@H]1N=3	13161801	XOQWFTQQNQEZKQ-OCAPTIKFSA-N	266.260	-0.668	0	40	CBAB	
CS(=O)(=O)N1CC=C(C(=O)NCCc2ccncc2)C1	19572225	VGNPCXBEOJYHDK-UHFFFAOYSA-N	295.364	-0.058	0	40	CBAB	
CN(Cc1oc(CO)cc(=O)c1O)CC1OCCO1	20386778	XNAGYAXAXXXWJO-UHFFFAOYSA-N	271.269	-0.358	0	40	CBAB	
Cn1c(N)c([C@@H](CN)c2ccccc2)c(=O)n(C)c1=O	26422948	QJGADYDDPBQDRT-JTQLQIEISA-N	274.324	-0.243	0	40	CBAB	
COCCNC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1	29107040	IQNGTRLBHACXAZ-GFCCVEGCSA-N	290.323	-0.131	0	40	CBAB	
OCCNc1nc(N2CCOCC2)nc2nccnc12	32102018	UQAPLMBYTUAZME-UHFFFAOYSA-N	276.300	-0.339	0	40	CBAB	
O[C@@H](CNCCn1cccn1)CN1CCOCC1	42540656	RIPKEVGQDFQBEG-LBPRGKRZSA-N	254.334	-0.834	0	40	CBAB	
COc1cccc(CNCCNCCO)c1OCC(=O)O	62718556	XHROZNOWBVQQLH-UHFFFAOYSA-N	298.339	-0.170	0	40	CBAB	
CNC(=O)CO[C@@H]1CO[C@@]2(CCN(C(=O)COC)C2)C1	96072319	MBWBYZGPDOCXSD-GWCFXTLKSA-N	286.328	-0.845	0	40	CBAB	
O=C(NC[C@H]1CCCO1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O	101942126	WTXGQSXRJUJEMT-KJPMQGKISA-N	267.281	-0.064	0	40	CBAB	
COC(=O)[C@@H]1C[C@@H](OC)CN1S(=O)(=O)N(C)C	225634607	KDQJKRJYEHSSGD-SFYZADRCSA-N	266.319	-0.945	0	40	CBAB	
CN(C)C(=O)[C@@H]1CN(C(=O)c2cscn2)CCN1C	257295144	QXELQHGQZSUFRS-JTQLQIEISA-N	282.369	-0.013	0	40	CBAB	
CS(=O)(=O)N1CC[C@@H]2CN(C(=O)c3cc[nH]n3)C[C@@H]21	1565544133	DPPYUJFSRYNHRY-SCZZXKLOSA-N	284.341	-0.484	0	40	CBAB	
CC(=O)N1C[C@H]2OC[C@H](C(=O)NCCN3CCCC3)[C@H]2C1	2055713421	MWWVTNQRJYIRLE-HZSPNIEDSA-N	295.383	-0.308	0	40	CBAB	
COC(=O)[C@@H](C(C)=O)N1C(=O)c2ccccc2S1(=O)=O	3260164	NOVKGHCKUSNIFI-SNVBAGLBSA-N	297.288	-0.038	0	40	CBAB	
NC(=O)NC(=O)CCN1CCN(CC(F)(F)F)CC1	22788013	PLDDZBYAYABHDX-UHFFFAOYSA-N	282.266	-0.249	0	40	CBAB	
CN(C)c1ccc(NC(=O)C[C@H]2NC(=O)NC2=O)cn1	48421840	QVMZUXJNBJGLMV-MRVPVSSYSA-N	277.284	-0.316	0	40	CBAB	
Cn1c(CN2CCSCC2)cc(=O)n(C)c1=O	61283629	CSDQYWPSAARLOB-UHFFFAOYSA-N	255.343	-0.367	0	40	CBAB	
O=C(NC[C@@H](O)Cc1ccccc1)C(=O)NC1CC1	70639363	XEOYLTLSVRTVKP-LBPRGKRZSA-N	262.309	-0.015	0	40	CBAB	
CNCC(=O)N1CCOC[C@@H](Cc2cc(O)ncn2)C1	257305763	SRLMLYPIMAZHHV-JTQLQIEISA-N	280.328	-0.581	0	40	CBAB	
N=C(N)NNS(=O)(=O)c1cccc2cccnc12	6226665	FCYPQLZZQOPPNF-UHFFFAOYSA-N	265.298	-0.089	0	40	CBAB	
CC(C)NC(=O)CNC(=O)CSc1nnnn1C1CC1	9836397	SNWVETJIPAXWGO-UHFFFAOYSA-N	298.372	-0.259	0	40	CBAB	
Cc1noc(C)c1CC(=O)O[C@H](C)C(=O)NC(N)=O	21493568	QCSLABOMCQJFMT-SSDOTTSWSA-N	269.257	-0.039	0	40	CBAB	
CC(C)CCC[C@H](C)NC(=O)NC(C(N)=O)C(N)=O	29732297	QCUXYVFOCKSMFB-QMMMGPOBSA-N	272.349	-0.160	0	40	CBAB	
COCCN1C[C@@H](C(=O)N2CCC[C@@H]2C(=O)O)CC1=O	33442068	RWQSMRHEJGPGDN-VHSXEESVSA-N	284.312	-0.443	0	40	CBAB	
Cn1cc([C@@H](O)C2CCNCC2)c(=O)n(C)c1=O	36906404	ZTPNRIUTAPHDET-JTQLQIEISA-N	253.302	-0.883	0	40	CBAB	in-vitro
C[C@H]1CO[C@H](C)CN1C(=O)CCNS(C)(=O)=O	44916534	ONHVKPDDKDLMBJ-DTWKUNHWSA-N	264.347	-0.439	0	40	CBAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cc2c([nH]c1=O)CCC2	89764864	DOORWPNGVHTYPN-VIFPVBQESA-N	296.348	-0.220	0	40	CBAB	
CN(C)c1nc(N)nc(Cn2cc(F)ccc2=O)n1	190734978	RLIAZMOXOIKZTK-UHFFFAOYSA-N	264.264	-0.131	0	40	CBAB	
Cc1cnc(C(=O)N2CCN(C)[C@H](C(=O)N(C)C)C2)cn1	257233415	GPEFNCLZGYTICX-LBPRGKRZSA-N	291.355	-0.371	0	40	CBAB	
CCCn1c(N)c(N2CCOCC2)c(=O)[nH]c1=O	1697215	IWENSFIJLBEVCX-UHFFFAOYSA-N	254.290	-0.635	0	40	CBAB	
Cc1nnc(SCCSc2nnc(C)n2N)n1N	1778940	TXHCZHURUNFZCG-UHFFFAOYSA-N	286.390	-0.202	0	40	CBAB	
CC(=O)N1CCC(NC(=O)c2nccnc2N)CC1	22873809	LXEHISWBQWLFMH-UHFFFAOYSA-N	263.301	-0.201	0	40	CBAB	
CCOC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2[nH]c1=O	26423216	ZMLHVHPGOLIAEF-UHFFFAOYSA-N	279.252	-0.898	0	40	CBAB	
NC(=O)C[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O	32098910	FXHJNPKWNYXBKP-MRVPVSSYSA-N	262.221	-0.389	0	40	CBAB	
CNC(=O)CN(C)S(=O)(=O)N1CCC[C@H](C)C1	36390372	TYALSGASFSFGEH-VIFPVBQESA-N	263.363	-0.359	0	40	CBAB	
O=C(CNC(=O)c1ccc(=O)[nH]c1)NC[C@H]1CCCO1	42384792	GPPBLSXASFQCGP-SNVBAGLBSA-N	279.296	-0.600	0	40	CBAB	
CN(C)c1nccc([C@H]2CN(S(C)(=O)=O)CCO2)n1	72385110	MPOMVHVFKOFXJT-SNVBAGLBSA-N	286.357	-0.125	0	40	CBAB	
O=C(CN1CCN(C[C@H](O)C2CC2)CC1)N1CCCC1	85436821	NRMCONINBIOCFD-AWEZNQCLSA-N	281.400	-0.003	0	40	CBAB	
OC[C@H](O)[C@@H]1O[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O	105090	KAUCUKASFLXURN-SSRBZLIGSA-N	260.286	-0.499	0	40	CBAB	
CCCS(=O)(=O)NCCNS(=O)(=O)CCC	6944494	KMSJFXIYNQXVIA-UHFFFAOYSA-N	272.392	-0.355	0	40	CBAB	
CSC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@@H]1O	13508809	GXYLOXCSJFJFKA-YRCUVVFSSA-N	298.324	-0.898	0	40	CBAB	biogenic,in-vitro
O=C1N[C@H](Cc2ccccc2)C(=O)N2C[C@@H](O)C[C@@H]12	14950817	PYQJYHACQOBZLF-TUAOUCFPSA-N	260.293	-0.311	0	40	CBAB	biogenic
NC(=O)[C@H]1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1	52550774	QSVSYBBNHYBCTO-IUCAKERBSA-N	274.342	-0.855	0	40	CBAB	
CN(CC(=O)N[C@@H]1CCc2nccn2C1)S(C)(=O)=O	69974104	OUFHXCJULOWFLL-SECBINFHSA-N	286.357	-0.795	0	40	CBAB	
C[C@H]1CN(C(=O)CCn2ccnn2)C[C@H]1N1CCOCC1	76052369	PITLRXIJCUSWBQ-QWHCGFSZSA-N	293.371	-0.153	0	40	CBAB	
CC[C@H](N[C@H]1CCN(S(C)(=O)=O)C[C@H]1CC)C(N)=O	89948725	IXZBDOOMIOTWFG-VWYCJHECSA-N	291.417	-0.100	0	40	CBAB	
CN(C)c1cnnc(N2CCN(S(C)(=O)=O)CC2)c1	96098681	WANDWYVPSNXTKD-UHFFFAOYSA-N	285.373	-0.376	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(N)C(=O)O	218015593	NSDLNZPQGPWIEN-YWVKMMECSA-N	255.295	-0.021	0	40	CBAB	
O=C1CO[C@@H]2CCN(C(=O)CCn3ccnc3)C[C@@H]2N1	257210000	BSSJDPDIJKJPLI-WDEREUQCSA-N	278.312	-0.611	0	40	CBAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN(c2ccncn2)C1	257244371	IKZQFDWOGJXZIG-NSHDSACASA-N	277.328	-0.493	0	40	CBAB	
CO[C@@H]1c2cccc(O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]21	257294157	QSUKKZNFHOWMJN-UZUWAKDBSA-N	298.291	-0.473	0	40	CBAB	
O[C@@H]1[C@H](O)COC[C@H]1N1CCN(Cc2ccoc2)CC1	585290438	CQYBATGSEJFXTN-MCIONIFRSA-N	282.340	-0.482	0	40	CBAB	
CCn1c(SCC(N)=O)nnc1-c1cn(C)nn1	1775968251	VEKMPUSVOVFXBQ-UHFFFAOYSA-N	267.318	-0.329	0	40	CBAB	
CCN(CC)CCn1c(=O)[nH]c(=O)c2c1ncn2C	485860	BIBQPFKZXQTKET-UHFFFAOYSA-N	265.317	-0.235	0	40	CBAB	biogenic
COCCNC(=O)c1ccnc(C(=O)NCCOC)c1	1541061	JUCNGMPTCXPMNB-UHFFFAOYSA-N	281.312	-0.166	0	40	CBAB	in-man
CNS(=O)(=O)c1c(O)on[n+]1-c1ccccc1	1586214	LRHXFAWYQPIPBP-UHFFFAOYSA-O	256.263	-0.435	0	40	CBAB	
CCOc1ccc(NC(=O)CNC(=O)C(=O)NC)cc1	8188351	CMZDSJVFEFWFQI-UHFFFAOYSA-N	279.296	-0.114	0	40	CBAB	
Cc1ccn2c(=O)c(C(=O)NCCCO)c(O)nc2c1	9830155	HDRAWKJDEJHPFX-UHFFFAOYSA-N	277.280	-0.179	0	40	CBAB	
Nc1cc(=O)[nH]c(SC2=N[C@H](N)C[C@H](O)C2)n1	17193121	DWTKYFQMQZOWQM-WHFBIAKZSA-N	255.303	-0.718	0	40	CBAB	
CCCn1nc(C(=O)O[C@H](C)C(N)=O)ccc1=O	22614499	MOZLUYCDTREVTB-SSDOTTSWSA-N	253.258	-0.316	0	40	CBAB	
CC1(C)[C@H](C(=O)O)[C@H]1C(=O)N1CCN(CCO)CC1	34926344	AODQYMOBHVHVCZ-UWVGGRQHSA-N	270.329	-0.520	0	40	CBAB	
Cc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2[nH]1	43771835	NMRPZKUERWKZCL-IVZWLZJFSA-N	265.269	-0.326	0	40	CBAB	in-vitro
CCO[C@H](CC)C(=O)N1CCN(S(C)(=O)=O)CC1	57193853	SOFKYZWPOKQCMY-SNVBAGLBSA-N	278.374	-0.095	0	40	CBAB	
CS(=O)(=O)N1CCN(c2ccc(N)cc2C(N)=O)CC1	62096961	PTHQUJOBJDVIEK-UHFFFAOYSA-N	298.368	-0.551	0	40	CBAB	
Cc1n[nH]c([C@@H]2CN(C(=O)Cn3cncn3)CCO2)n1	78881365	GRXZOCUNMWEELO-VIFPVBQESA-N	277.288	-0.695	0	40	CBAB	
CC(=O)N[C@H]1CCN(C(=O)C2=NO[C@@]3(CCCNC3)C2)C1	96268191	KSYVWOVFPICOKP-FZMZJTMJSA-N	294.355	-0.378	0	40	CBAB	
COCCCN1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	100001988	GMXUANDJYZKPIU-COMAGPEQSA-N	267.281	-0.111	0	40	CBAB	
COc1cc(=O)n(C)cc1C(=O)N1CCC(C(N)=O)CC1	225649272	SHUXPWHXBPMKIT-UHFFFAOYSA-N	293.323	-0.269	0	40	CBAB	
C[C@@H](Nc1nnc(C(C)(C)C)c(=O)n1N)C(=O)O	226822880	GJDJZDFCQDFROH-RXMQYKEDSA-N	255.278	-0.465	0	40	CBAB	
CC1(C)O[C@H]2[C@H](O1)[C@@H](O)[C@@H](O)[C@@H]1OC(C)(C)O[C@H]12	4964199	ZQZGHZYIHMUHSI-UXAOAXNSSA-N	260.286	-0.238	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1C=CO[C@H](CO)[C@@H]1O	5086468	IPFBWWJGSRBBJW-ZXFLCMHBSA-N	263.257	-0.785	0	40	CBAB	
O=c1[nH]c(O)nnc1S(=O)(=O)c1ccccc1	17020199	QBNDEOUZNCMKQQ-UHFFFAOYSA-N	253.239	-0.297	0	40	CBAB	
CC(=O)NCCNC(=O)[C@@H]1CCCN(c2ncccn2)C1	32795386	IQDBMRALPXILRT-GFCCVEGCSA-N	291.355	-0.055	0	40	CBAB	
NC(=O)c1ccc(S(=O)(=O)NCCC(=O)O)cc1	37415033	PFTHPPSRDVHWBW-UHFFFAOYSA-N	272.282	-0.462	0	40	CBAB	
Cc1cc(C)nc(-n2[nH]c(C(=O)O)c(CCO)c2=O)n1	38342262	ONRRAUZLIKBFLA-UHFFFAOYSA-N	278.268	-0.195	0	40	CBAB	in-vitro
CN(C)C(=O)[C@H]1CCCN(S(=O)(=O)c2cn[nH]c2)C1	49480751	KZGSNSVTEMUWPB-VIFPVBQESA-N	286.357	-0.101	0	40	CBAB	
COc1ncccc1NC(=O)Cn1[nH]c(=O)ccc1=O	65610519	VRKRDKBBIJRMNZ-UHFFFAOYSA-N	276.252	-0.421	0	40	CBAB	
C[C@@H](O)CN1CCN(C(=O)CCNc2ncccn2)CC1	75602916	HEIUVTACQGTYHE-GFCCVEGCSA-N	293.371	-0.196	0	40	CBAB	
Cc1nc(CC(=O)N[C@H]2CCC(=O)NC2=O)cs1	82261126	ZHIGGWRIRPVHOW-QMMMGPOBSA-N	267.310	-0.085	0	40	CBAB	
CN(C)C(=O)COc1ccc(S(N)(=O)=O)cc1	96529969	VEHKZAIRXUEMBL-UHFFFAOYSA-N	258.299	-0.199	0	40	CBAB	
CCS(=O)(=O)C[C@]1(C2CC2)OC[C@@H](CO)O1	96531914	KVCHUAUQXKEDSN-ZJUUUORDSA-N	250.316	-0.065	0	40	CBAB	
O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NC[C@@H]1CCCO1	225675343	WTXGQSXRJUJEMT-HPENLJRUSA-N	267.281	-0.064	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CC(Nc3ccncn3)C2)cn1	585149114	YQUWXQSZQHZHSZ-UHFFFAOYSA-N	294.340	-0.305	0	40	CBAB	
COC[C@@]1(CC(=O)N(C)C)CCCN1S(C)(=O)=O	585275531	FXFCBTHSUFPUPX-NSHDSACASA-N	278.374	-0.095	0	40	CBAB	
Cc1cc2c(N3CC(N4C(=O)CNC4=O)C3)nccn2n1	1776009173	XFBVZKULLXFBDK-UHFFFAOYSA-N	286.295	-0.222	0	40	CBAB	
CCOC(=O)N1CCN(S(=O)(=O)N(C)C)CC1	2398823	CNMZJCHSXOXXEV-UHFFFAOYSA-N	265.335	-0.433	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)cn1	2537684	LZAOQDXYLIICDX-QMMMGPOBSA-N	273.314	-0.095	0	40	CBAB	
O=C(CC1CCNCC1)N1CCN(CCOCCO)CC1	2583940	WUOMGMUNCLSMBZ-UHFFFAOYSA-N	299.415	-0.471	0	40	CBAB	
O=C(C[C@@H](NCCO)C(=O)O)Nc1cccnc1	5258808	XLHHFAOWHLCZED-SECBINFHSA-N	253.258	-0.555	0	40	CBAB	
O=C(O)[C@@H](CO)NC(=O)C(Cl)(Cl)Cl	6360523	DXVLDRJNENBXDL-UWTATZPHSA-N	250.465	-0.082	0	40	CBAB	
O=C(NC[C@@H]1CCCO1)C(=O)NC[C@H]1CCCO1	13616747	ZZNOSDFZUXPZIS-AOOOYVTPSA-N	256.302	-0.423	0	40	CBAB	
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H]1NN=C(c2ccccc2)S1	16102369	BRMZRFPIECCNCT-UXCLJVHYSA-N	284.337	-0.914	0	40	CBAB	
CCN(Cc1ncc(C(=O)O)c(=O)[nH]1)S(C)(=O)=O	20134292	ZEAHUGQUVARKKJ-UHFFFAOYSA-N	275.286	-0.750	0	40	CBAB	
NC(=O)C1CCN(CC(=O)NCC(F)(F)F)CC1	21334550	JZWKYRXKZUDQHB-UHFFFAOYSA-N	267.251	-0.138	0	40	CBAB	
O=C([C@@H]1C[C@@H](O)CN1)N1CCN(CC2CC2)CC1	37816820	OYXMHRLOHFSKEF-NEPJUHHUSA-N	253.346	-0.737	0	40	CBAB	
CN(CC(=O)Nc1ncccc1O)[C@@H]1CCS(=O)(=O)C1	44909995	JYZXRHACQRYWQX-SECBINFHSA-N	299.352	-0.155	0	40	CBAB	
C[C@H](C(=O)NC[C@@H]1CCS(=O)(=O)C1)n1cncn1	45257407	KUKARVCXDJUFEJ-BDAKNGLRSA-N	272.330	-0.610	0	40	CBAB	
COC[C@](C)(O)CNC(=O)c1cccn(C)c1=O	70643813	WZMLQCPOGVGKOE-GFCCVEGCSA-N	254.286	-0.488	0	40	CBAB	
CC(=O)N1CCN(c2nc(C)cc(C)n2)C[C@H]1C(N)=O	72369200	WAUSLGPJOJLSHZ-NSHDSACASA-N	277.328	-0.384	0	40	CBAB	
CN(C)C(=O)CNS(=O)(=O)c1cnc(Cl)n1C	79108343	YPJUSXIBKCTKMP-UHFFFAOYSA-N	280.737	-0.560	0	40	CBAB	
O=c1c(NCCNCCO)c(NCc2ccco2)c1=O	101692460	JYCRWQFZOMMUSE-UHFFFAOYSA-N	279.296	-0.519	0	40	CBAB	
O=C1CCC(=O)N1c1cccc(S(=O)(=O)NCCO)c1	408722223	RQJMJFMGPCHAPC-UHFFFAOYSA-N	298.320	-0.389	0	40	CBAB	
Nc1cn(CCF)nc1C(=O)NCCN1CCOCC1	685936129	GHJQPBAHXHWYOS-UHFFFAOYSA-N	285.323	-0.503	0	40	CBAB	
C[C@@H]1C=C[C@@H](C)N(c2nnnn2C)N1c1nnnn1C	1564263	IRZBMVWFYAGOPN-HTQZYQBOSA-N	276.308	-0.692	0	40	CBAB	
Nc1ccc(S(=O)(=O)NCCS(=O)(=O)O)cc1	1651870	APNJWUUMYKYLIM-UHFFFAOYSA-N	280.327	-0.565	0	40	CBAB	in-vitro
CN(C)C(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1	20493005	OAGWYMPQTYZNAC-VIFPVBQESA-N	263.363	-0.407	0	40	CBAB	
O=C(Cn1cnnn1)NCCc1nc2ccccc2[nH]1	35048169	HDQRZXLXESHZAV-UHFFFAOYSA-N	271.284	-0.092	0	40	CBAB	
COCCOC(=O)N[C@]1(C)CCS(=O)(=O)C1	40168983	MOQWJKDCKPJXPO-SECBINFHSA-N	251.304	-0.064	0	40	CBAB	
O=C(c1ccn[nH]1)N1CCN(C(=O)[C@H]2CCCO2)CC1	42270014	LRURUCJSJOGEFP-LLVKDONJSA-N	278.312	-0.127	0	40	CBAB	
Cn1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1=O	44607133	MQVCKDANJXNMJF-UHFFFAOYSA-N	299.352	-0.897	0	40	CBAB	
O=S1(=O)C[C@@H](NC[C@@H]2C[C@H]3C=C[C@@H]2C3)[C@@H](O)C1	44893857	MGBZZIDDRIAMOE-MJDLHHQISA-N	257.355	-0.054	0	40	CBAB	
CNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)COC)o1	44918075	ZFNHPVSEZKTMRF-ZETCQYMHSA-N	276.314	-0.048	0	40	CBAB	
O=C1NCCCC[C@@H]1NS(=O)(=O)N1CCCCC1	44935823	SRXPQWPVKAKAOZ-JTQLQIEISA-N	275.374	-0.025	0	40	CBAB	
CNC(=O)NC(=O)[C@H](C)N1CCC([C@H](C)O)CC1	71897308	RXZBIKQADAFEBO-IUCAKERBSA-N	257.334	-0.077	0	40	CBAB	
O=C(C[C@H]1COCCN1)N1CCN(c2ncccn2)CC1	72150943	SRWFNSMYXNHSKX-LBPRGKRZSA-N	291.355	-0.496	0	40	CBAB	
COCCN1CCC(CNC(=O)[C@@H]2CCC(=O)NC2)CC1	89414216	PNECKMVEFPVLKV-CYBMUJFWSA-N	297.399	-0.013	0	40	CBAB	
Cc1n[nH]c([C@@H]2CN(C[C@@H](O)Cn3cccn3)CCO2)n1	107503757	UYQVYHJAMBKRDA-NEPJUHHUSA-N	292.343	-0.256	0	40	CBAB	
CN(C)C[C@]1(O)CCN(C(=O)C2(N)CCCC2)C1	205695007	QGWDDHLAWVFBHA-GFCCVEGCSA-N	255.362	-0.217	0	40	CBAB	
CN1CCN(c2cc(N3CCNCC3)ncn2)CC1	217512325	VKITZJZTDKSASF-UHFFFAOYSA-N	262.361	-0.362	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CN(Cc2cccs2)C[C@H]1O	257322722	WHBREYICNXVWMK-NXEZZACHSA-N	276.383	-0.158	0	40	CBAB	
CS(=O)(=O)NC[C@]1(O)CCN(c2ccc(F)cn2)C1	257340450	ZGEZEWDTBWIGJA-LLVKDONJSA-N	289.332	-0.289	0	40	CBAB	
C[C@@H](O)[C@@H](NC(=O)Nc1ncnc2[nH]cnc12)C(=O)O	1728072	LRLURXLUACWPAF-RFZPGFLSSA-N	280.244	-0.692	0	40	CBAB	
C[C@]1(c2cccc(-n3cnnn3)c2)NC(=O)NC1=O	4218716	UERGTDHREWSFSJ-LLVKDONJSA-N	258.241	-0.283	0	40	CBAB	
Cn1nc(CC(=O)Nc2nnn[nH]2)c2ccccc2c1=O	4785313	MVMWEYFLTKOHQQ-UHFFFAOYSA-N	285.267	-0.372	0	40	CBAB	
CN(C)S(=O)(=O)c1cccc(C(=O)OCC(N)=O)c1	5402511	NRGFJHQDXVWEDJ-UHFFFAOYSA-N	286.309	-0.421	0	40	CBAB	
O=C1NC(=S)NC(=O)C1=CNNC(=O)C1CCCCC1	6541733	RLFVJKOKHGVLIT-UHFFFAOYSA-N	296.352	-0.398	0	40	CBAB	
C[C@@H]1CC(=O)N=C(SCC(=O)N2CCOCC2)N1	8240595	XKEWGQNSSLMTGS-MRVPVSSYSA-N	271.342	-0.157	0	40	CBAB	
OC[C@H]1O[C@@H](Oc2ccc(Cl)cc2)[C@@H](O)[C@H](O)[C@@H]1O	12659750	VTNZLQTUEWINQW-PZWNZHSQSA-N	290.699	-0.481	0	40	CBAB	biogenic
CCn1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cn1	27938065	HARLDFXCMUTYFS-SECBINFHSA-N	257.315	-0.180	0	40	CBAB	
C[C@@H](O)CNC(=O)c1nnn(-c2ccc(F)cc2)n1	75163546	GFRDYIYMBSIJJN-SSDOTTSWSA-N	265.248	-0.088	0	40	CBAB	
Cc1noc([C@]23COC[C@H]2CN(C(=O)CN(C)C)C3)n1	96110051	ZQDPEZDMOPECLH-ZWNOBZJWSA-N	280.328	-0.334	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CCN(CCF)CC2)c1	390832030	WSLVRLGNYFHROD-UHFFFAOYSA-N	276.337	-0.304	0	40	CBAB	
Cn1ncnc1CN1CCC[C@@H](C(=O)N2CCOCC2)C1	408366509	PERLDTLZUFXHRE-GFCCVEGCSA-N	293.371	-0.114	0	40	CBAB	
CC(=O)N1CCN(CC2(O)CCOCC2)C[C@@H](CO)C1	585262833	KTQATOJHXXPYML-CYBMUJFWSA-N	286.372	-0.700	0	40	CBAB	
CCN(CC)c1nc(NCC(=O)O)nc(NCC(=O)O)n1	108824	IAQJLBBRUCDQMZ-UHFFFAOYSA-N	298.303	-0.289	0	40	CBAB	
CN(CCO)c1nc(NCCO)c2cnn(C)c2n1	4374996	OZBXTDQLDYVPJJ-UHFFFAOYSA-N	266.305	-0.804	0	40	CBAB	
Cc1cc(O)nc(-n2[nH]c(=O)c3cccnc3c2=O)n1	16283998	IACLBEGXZRSLEL-UHFFFAOYSA-N	271.236	-0.122	0	40	CBAB	
CCO[C@@H](C)C(=O)N1CCN(S(C)(=O)=O)CC1	40529782	NOPCJOCNCWKMTQ-VIFPVBQESA-N	264.347	-0.485	0	40	CBAB	
C[C@H](O)CN1CCN(C(=O)CN2CSCC2=O)CC1	71871060	SIIUFWITGBZQNU-JTQLQIEISA-N	287.385	-0.956	0	40	CBAB	
C[C@@H](O)CN1CCN(C(=O)c2cc(C(N)=O)cs2)CC1	75602979	JOQQVVDBDRVGEF-SECBINFHSA-N	297.380	-0.014	0	40	CBAB	
CN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(C)(=O)=O	96041500	VMWKRPZUFHVALZ-QJPTWQEYSA-N	292.401	-0.244	0	40	CBAB	
CC[C@H]1CN(C(=O)CNC(=O)OC)CCN1C[C@H](C)O	107506481	JUDADZDEAQASPF-QWRGUYRKSA-N	287.360	-0.354	0	40	CBAB	
Cc1nnsc1C(=O)N1CC[C@@H](N2C(=O)CNC2=O)C1	585331493	MZTSXGJARJABFD-SSDOTTSWSA-N	295.324	-0.387	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNCc2ccnn2C)[C@@H]1O	643912738	GVMVCIVXIPRPEY-JLLWLGSASA-N	255.318	-0.468	0	40	CBAB	
O=C1NCCC[C@H]1N1CC(C(=O)N2CCOCC2)C1	2298041236	ASIFRHHXHDBCFH-LLVKDONJSA-N	267.329	-0.944	0	40	CBAB	
CC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@H]1[C@H](O)CO	154903	MWHWTXULRQTAPZ-KGDYZURWSA-N	262.258	-0.852	0	40	CBAB	
COc1cc(OC)c(-n2[nH]c(=O)n(C)c2=O)c(OC)c1	1652844	SVQRMOWLHPAGRY-UHFFFAOYSA-N	281.268	-0.110	0	40	CBAB	
Cn1cccc1C(=O)NC(=O)COC(=O)C1=COCCO1	3531659	LNPLFPISCOVTPC-UHFFFAOYSA-N	294.263	-0.287	0	40	CBAB	
COCC(=O)N1CCC[C@H](NS(C)(=O)=O)C1	29206998	YECGUDZBLIJWJL-QMMMGPOBSA-N	250.320	-0.827	0	40	CBAB	
CS(=O)(=O)NCCCNS(=O)(=O)c1cccs1	30008638	QYAMFLPIUMWANE-UHFFFAOYSA-N	298.411	-0.034	0	40	CBAB	
COC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@@H](C)N(C)[C@H]1C	31689282	WLQFHSNVPVXSLV-BZNPZCIMSA-N	257.286	-0.144	0	40	CBAB	
CC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)C1	52603541	BPZRNNVBIJLYLE-GHMZBOCLSA-N	288.369	-0.452	0	40	CBAB	
CN(C)C(=O)[C@H](NC(=O)Cn1cnnn1)c1ccccc1	59785535	LHDNNRHDEDTLBA-GFCCVEGCSA-N	288.311	-0.381	0	40	CBAB	
CS(=O)(=O)N1CCN(CCNCc2ccco2)CC1	62097404	KKZXOISIJAMLGN-UHFFFAOYSA-N	287.385	-0.054	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)CCS(C)(=O)=O)C[C@@H](C)N1	70076752	IBONPUMLMAJIDH-DTORHVGOSA-N	284.403	-0.957	0	40	CBAB	
Cc1ccccc1NC(=O)C(=O)NC[C@H](O)CN(C)C	71793084	LHIOPZXWHDVPKV-NSHDSACASA-N	279.340	-0.028	0	40	CBAB	
CC(=O)N1CCO[C@@H](c2cc(N3CC(O)C3)nc(C)n2)C1	72387922	KAENSGOLAIBKTN-CYBMUJFWSA-N	292.339	-0.114	0	40	CBAB	
CN(C)[C@@H]1CCCN(C(=O)NCCN2C(=O)CCC2=O)C1	73219444	ZYBICCCOHFYKKX-LLVKDONJSA-N	296.371	-0.129	0	40	CBAB	
O=C(O)[C@@H]1[C@@H](C(=O)NCCN2CCOCC2)[C@H]2C=C[C@H]1C2	100272213	IEMXWVSGLVQIFE-CYDGBPFRSA-N	294.351	-0.042	0	40	CBAB	
CCOC1(OCC)[C@@H]2C=C[C@@H]1n1c(=O)n(C)c(=O)n12	104290894	OZCJRSBXSPEICY-IUCAKERBSA-N	267.285	-0.217	0	40	CBAB	
C[C@H](O)[C@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)C(=O)O	104850910	CSKWDHJGNZIGSK-IIZWTSTJSA-N	283.280	-0.541	0	40	CBAB	
Cc1noc(C)c1C(=O)N1CC(N2C(=O)CNC2=O)C1	253472448	MMMXUXLOKAIJBM-UHFFFAOYSA-N	278.268	-0.332	0	40	CBAB	
CC(=O)N1C[C@H](NC(=O)c2ccc(C)nc2)[C@H](C(N)=O)C1	257233689	GQFRZWKXHHVCJC-NEPJUHHUSA-N	290.323	-0.548	0	40	CBAB	
O=C(COc1ccccc1)N[C@@H]1COC[C@@H](O)[C@H]1O	643585143	LYIMFQCZMNVZAX-WZRBSPASSA-N	267.281	-0.698	0	40	CBAB	
Cc1cn([C@@H]2CN(C(C)C)C[C@H]2O)c(=O)nc1O	1615156153	LRDPKVSDSOXBMC-NXEZZACHSA-N	253.302	-0.117	0	40	CBAB	
CN(C)Cc1c(N)n(Cc2ccco2)c(=O)[nH]c1=O	12413939	JPZXITIRFDAMPU-UHFFFAOYSA-N	264.285	-0.178	0	40	CBAB	
OC[C@@H]1O[C@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O	12503112	FPVKHBSQESCIEP-KZVJFYERSA-N	268.273	-0.989	0	40	CBAB	biogenic,world
CCn1nc(C(=O)NCCN2CCOCC2)ccc1=O	38885347	ZTCYVKYMLGQKIS-UHFFFAOYSA-N	280.328	-0.675	0	40	CBAB	
O=S1(=O)CC[C@H](NC(=S)OC[C@H]2CO2)C1	40168250	NZTKFNYWLGBLHA-NKWVEPMBSA-N	251.329	-0.537	0	40	CBAB	
C[C@@H](Cn1cccn1)NC(=O)CC[C@H]1NC(=O)NC1=O	42501488	ZHTMBHWJBJNDOW-DTWKUNHWSA-N	279.300	-0.624	0	40	CBAB	
O=C(O)[C@H]1CCN(C(=O)CN2CSCC2=O)C1	62118370	YKLCRUDSBQWYTR-ZETCQYMHSA-N	258.299	-0.548	0	40	CBAB	
O=C1CCC(C(=O)N2CCC[C@@H](n3cncn3)C2)=NN1	72234705	LJVORSBCNVXZTJ-SECBINFHSA-N	276.300	-0.292	0	40	CBAB	
CN(C)S(=O)(=O)N1CCN(C2CCOCC2)CC1	80827041	YCRCFWHROYJABP-UHFFFAOYSA-N	277.390	-0.411	0	40	CBAB	
Cc1cnc(C(=O)N[C@@]23C[C@@H]2CN(S(C)(=O)=O)C3)cn1	96249233	LEBCAZFEDFACRQ-BXKDBHETSA-N	296.352	-0.451	0	40	CBAB	
O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccn1	217411399	BCWFUBFAEWHTJK-YUMQZZPRSA-N	253.283	-0.223	0	40	CBAB	
CC(=O)NC[C@]1(O)CN(C(=O)CC2CCCC2)C[C@H]1O	257336613	YPFKQSWMFVOKPN-OCCSQVGLSA-N	284.356	-0.363	0	40	CBAB	
COc1ccccc1C(=O)NC[C@@H]1COC[C@@H](O)[C@H]1O	585284431	IJLNVNOGHKRXTA-XWIASGKRSA-N	281.308	-0.207	0	40	CBAB	
COCCN1CCO[C@H]2CN(C(=O)c3cc[nH]n3)C[C@H]21	1565545003	BNHUNYUINQODQK-NEPJUHHUSA-N	280.328	-0.419	0	40	CBAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C[C@@H]1O	57256	OFEZSBMBBKLLBJ-KORWRZNCSA-N	251.246	-0.951	0	40	CBAB	
CCn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C	189480	USUMNXKIBYJIND-UHFFFAOYSA-N	292.343	-0.805	0	40	CBAB	
CCOC(=O)c1ccc(CNC(=O)c2c(N)no[n+]2[O-])o1	1430870	PRUAKCIIWKBIIT-UHFFFAOYSA-N	296.239	-0.410	0	40	CBAB	
C[C@@H](OC(=O)c1nn(C)c(=O)c2ccccc12)C(N)=O	3368599	ZGSRFFFAVLOIHB-SSDOTTSWSA-N	275.264	-0.036	0	40	CBAB	
C[C@@H]1CN(C(=S)c2cn(NCCO)nn2)C[C@@H](C)O1	3767314	ACEYZFBNWKCXMQ-RKDXNWHRSA-N	285.373	-0.401	0	40	CBAB	
COc1ccccc1CNC(=O)Cn1ccc(=O)[nH]c1=O	8277245	FLDCHJURVIZNMZ-UHFFFAOYSA-N	289.291	-0.138	0	40	CBAB	
CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	34420515	RUSRQHXGPHZZNI-DDHJBXDOSA-N	290.268	-0.216	0	40	CBAB	in-vitro
CNC(=O)NC(=O)COc1cccc(S(C)(=O)=O)c1	40543390	RSKOQQJQONGNFJ-UHFFFAOYSA-N	286.309	-0.076	0	40	CBAB	
O=C(NCCCn1ccnc1)C(=O)Nc1c[nH]ccc1=O	44920491	USCBIAVUJMRJFM-UHFFFAOYSA-N	289.295	-0.284	0	40	CBAB	
COc1c(CNCCNS(C)(=O)=O)c(C)nn1C	58325225	KBSJXTQSAAVWFD-UHFFFAOYSA-N	276.362	-0.624	0	40	CBAB	
CC(C)S(=O)(=O)NC[C@H]1CCCN(CC(N)=O)C1	58394047	KJUAPFHIDAZQEW-SNVBAGLBSA-N	277.390	-0.489	0	40	CBAB	
NS(=O)(=O)NC1CCN(C(=O)c2ccoc2)CC1	65458135	RTQWACDGPHXSDT-UHFFFAOYSA-N	273.314	-0.323	0	40	CBAB	
CCS(=O)(=O)N1C[C@@H]2C[C@@H](C(=O)NC)N(C)[C@@H]2C1	96054217	XXTHKPNKIDTVOO-LPEHRKFASA-N	275.374	-0.913	0	40	CBAB	
COc1ccc2nnc(CNC(=O)N3CCOCC3)n2n1	238890986	QPGUBXGXUZUDQX-UHFFFAOYSA-N	292.299	-0.325	0	40	CBAB	
Cn1cc(C(=O)N2CCCN([C@@H]3CCOC3)CC2)nn1	1565521817	BULIOLOSZXADGG-LLVKDONJSA-N	279.344	-0.248	0	40	CBAB	
COc1cccc(CNC(=O)C(=O)NCCCO)c1	9991395	GTSBHFIAWLJZCY-UHFFFAOYSA-N	266.297	-0.190	0	40	CBAB	
OC[C@@H]1O[C@H](n2ccc3c(=S)nc[nH]c32)[C@@H](O)[C@@H]1O	17380179	OYPIKKDDJHSVOA-PJFCORBGSA-N	283.309	-0.295	0	40	CBAB	
CN1CCC2(CC1)NC(=O)C1=C(CN(C)CC1)N2	20268135	ORSVCYWWCJMIQX-UHFFFAOYSA-N	250.346	-0.283	0	40	CBAB	
C[C@@H](O)[C@H](NS(=O)(=O)c1cccs1)C(=O)O	22149674	XCBFVCXWXPSUMC-VDTYLAMSSA-N	265.312	-0.140	0	40	CBAB	
CCCCC(=O)NCCN1CCN(S(C)(=O)=O)CC1	38680342	FJNCIEISNMXAQG-UHFFFAOYSA-N	291.417	-0.130	0	40	CBAB	
Cc1cnn(C[C@H](C)NC[C@@H](O)CN2CCOCC2)c1	71876972	RPERJPUQFQWPNT-UONOGXRCSA-N	282.388	-0.137	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2n[nH]c3c2CCCC3)CCN1	257236690	HDGCPUSFRBRBLG-LLVKDONJSA-N	291.355	-0.552	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2cnco2)CCO1	257237695	HHQPSOBZQSBECQ-LLVKDONJSA-N	253.258	-0.348	0	40	CBAB	
CN[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1	257300635	RVDGBSBNYFQHKG-IGJMFERPSA-N	292.343	-0.728	0	40	CBAB	
CS(=O)(=O)NC[C@@]1(O)CCN(c2ccc(F)cn2)C1	257340451	ZGEZEWDTBWIGJA-NSHDSACASA-N	289.332	-0.289	0	40	CBAB	
Cc1cc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)no1	575422944	DRJHNPHTRLVTDU-NKWVEPMBSA-N	273.339	-0.157	0	40	CBAB	
Nc1c(NC=O)c(=O)[nH]c(=O)n1Cc1ccccc1	2577150	MDGMZVVGHYWSBP-UHFFFAOYSA-N	260.253	-0.265	0	40	CBAB	
O=C(O)c1sc(C(=O)O)c(OCCO)c1OCCO	4653727	BHSBEDLIHYBLJO-UHFFFAOYSA-N	292.265	-0.113	0	40	CBAB	
OC[C@@H]1O[C@H](n2cnc3nc[nH]c(=S)c32)[C@@H](O)[C@@H]1O	4878403	UWAJJCGNKCAEOQ-HUEBKHCJSA-N	284.297	-0.900	0	40	CBAB	
C[C@H](Sc1nc(N)nc(N)n1)C(=O)N1CCOCC1	8704366	MIKSEGJMMSNLNH-LURJTMIESA-N	284.345	-0.625	0	40	CBAB	
Cn1cc(C(=O)O)c(C(=O)N2CCC(C(N)=O)CC2)n1	12358001	UDRYELSTPZJWIA-UHFFFAOYSA-N	280.284	-0.544	0	40	CBAB	
O=C1CN(S(=O)(=O)N2CCCCCC2)CCN1	14731077	KORLYPALUDAKOL-UHFFFAOYSA-N	261.347	-0.461	0	40	CBAB	
C[C@@H](C(=O)NC(N)=O)n1nnc2ccccc2c1=O	27240512	ZCNTYAABGMFRKW-LURJTMIESA-N	261.241	-0.453	0	40	CBAB	
O=c1c2ccccc2nnn1C[C@H](O)CN1CCOCC1	28689994	UXZXOFIZZHDEGI-LLVKDONJSA-N	290.323	-0.515	0	40	CBAB	
CC(C)NC(=O)CN1CCC(N(C)S(C)(=O)=O)CC1	58214771	IOWHFIFQRNBAJF-UHFFFAOYSA-N	291.417	-0.133	0	40	CBAB	
NC(=O)c1ccc(C(=O)N2CCOC[C@H]2C(=O)O)cc1	88376212	SMUNYAMDQTZIKM-JTQLQIEISA-N	278.264	-0.289	0	40	CBAB	
COCC(=O)NCc1cc(=O)n2c(n1)CN(C)CCC2	96197629	NTOVLSKMGSNPHM-UHFFFAOYSA-N	280.328	-0.659	0	40	CBAB	
O=C1O[C@@H]2C[C@@H]1N(C(=O)Cn1cnc3ccccc3c1=O)C2	101452844	HQCAPJJVLYHJJJ-SKDRFNHKSA-N	299.286	-0.077	0	40	CBAB	
Cc1nc(C)n(CCNC(=O)[C@@]2(C)CNCCO2)n1	257326715	WYHQZKPTOQIFHC-GFCCVEGCSA-N	267.333	-0.610	0	40	CBAB	
CN(C)C[C@@H]1CO[C@@H]2CN(C(=O)CS(C)(=O)=O)C[C@@H]21	306139265	STPARNOXDNNGNL-GMTAPVOTSA-N	290.385	-0.934	0	40	CBAB	
Cc1nnc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)s1	1889101438	WALLDVGHHORCEQ-SNVBAGLBSA-N	298.368	-0.089	0	40	CBAB	
CCOCCOCCN1CNc2nc(N)[nH]c(=O)c2C1	4621932	IFWMXZKGZHNCLA-UHFFFAOYSA-N	283.332	-0.410	0	40	CBAB	
CO[C@H]1O[C@@H]2COCO[C@@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O	5202050	UXVNCXFWXYDQRO-ROHXPCBUSA-N	290.268	-0.406	0	40	CBAB	
O=c1c2nnsc2ncn1CCN1CCOCC1	20052485	ILDKQDFBWPMZHC-UHFFFAOYSA-N	267.314	-0.420	0	40	CBAB	
CCOc1ncccc1NC(=O)Cn1ccc(=O)[nH]c1=O	27515643	ILIFSRYEGKXSKZ-UHFFFAOYSA-N	290.279	-0.031	0	40	CBAB	
O=C(NCCOCCO)C(=O)Nc1n[nH]c2ncccc12	40287728	ROBOMZSLSLIMOR-UHFFFAOYSA-N	293.283	-0.979	0	40	CBAB	
O=C1CN(C[C@@H](O)COc2ccc(F)cc2)CCN1	40459132	LENZBQKAJVEOEE-LLVKDONJSA-N	268.288	-0.003	0	40	CBAB	
Cn1c(COc2cccc(C(N)=O)c2)cc(=O)n(C)c1=O	40520298	KXOGMIOACRULIW-UHFFFAOYSA-N	289.291	-0.238	0	40	CBAB	
CCCn1nnc(N2C[C@H](C(=O)OCC)CC2=O)n1	45887948	KXECBMHIWZKWCX-MRVPVSSYSA-N	267.289	-0.001	0	40	CBAB	
COCCn1nc(C(=O)NC[C@H]2CCCO2)ccc1=O	48311704	FSFLHVUYQZDZBP-SNVBAGLBSA-N	281.312	-0.202	0	40	CBAB	
Cn1cc(N2C[C@@]3(CCN(CCO)C3)CC2=O)cn1	96077957	NTGVUXSEQNRBAJ-ZDUSSCGKSA-N	264.329	-0.159	0	40	CBAB	
COCCC(=O)N1C[C@H]2CN(c3cnn(C)c3)C(=O)[C@H]2C1	96245256	PSTSNNDAMKWWHR-JQWIXIFHSA-N	292.339	-0.122	0	40	CBAB	
Cn1nc2c(cc1=O)C[C@@H](NC(=O)c1cc[nH]n1)CC2	225788269	GRMVPYWXTDJRFQ-VIFPVBQESA-N	273.296	-0.209	0	40	CBAB	
COC(=O)[C@@H]1CS(=O)(=O)[C@@H](C(F)F)CC(=O)N1	225806601	BXCCVJUYXOQPPK-CRCLSJGQSA-N	271.241	-0.904	0	40	CBAB	
CC(=O)c1ccc(N[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1	13479834	PUVMKNXMLUAURC-RNJOBUHISA-N	267.281	-0.260	0	40	CBAB	
C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)NCc1ccco1	27026264	FFCGYTMQSPPTCW-ZCFIWIBFSA-N	279.256	-0.832	0	40	CBAB	
O=C(Cn1nc2ccccn2c1=O)NC[C@@H]1CCOC1	41939679	KDKFAOMIMHSDOG-JTQLQIEISA-N	276.296	-0.351	0	40	CBAB	
C[C@@H](C(=O)O)N(C)C(=O)[C@@H]1CCCN1S(C)(=O)=O	54052262	PGYXAPOHIYIYIX-YUMQZZPRSA-N	278.330	-0.658	0	40	CBAB	
C[C@@H](Cn1ccnc1)NC(=O)[C@@H]1CCC(=O)NC1	65563856	ZMHYIOPAKPJIEV-VHSXEESVSA-N	250.302	-0.086	0	40	CBAB	
CCOC(=O)[C@@H]1CCCN([C@@H]2CS(=O)(=O)C[C@H]2O)C1	84792530	XTZQODKBDHMPHD-GMTAPVOTSA-N	291.369	-0.581	0	40	CBAB	
O=C1CC[C@H](N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C(=O)N1	100490479	UQQAXRSOQDEDNI-YIZRAAEISA-N	262.265	-0.257	0	40	CBAB	
COc1nccnc1O[C@H]1CCN(C(=O)CNC(C)=O)C1	225808719	GOYQKHPZTNEYOD-JTQLQIEISA-N	294.311	-0.399	0	40	CBAB	
NC(=O)C(=O)NC[C@H](c1ccco1)N1CCSCC1	239611709	FBGZAYDTROTJDR-SECBINFHSA-N	283.353	-0.029	0	40	CBAB	
O=C(Nc1ncccn1)N[C@@H]1C=CS(=O)(=O)C1	575420728	JTOGGQBKPPRJBU-SSDOTTSWSA-N	254.271	-0.091	0	40	CBAB	
CN(C)S(=O)(=O)NCCn1ccnc1-c1cnccn1	575609123	JCMMPGRIUXDGKI-UHFFFAOYSA-N	296.356	-0.264	0	40	CBAB	
CC(=O)N1CCN(Cc2ccnc(C)n2)C[C@@H](C(N)=O)C1	1848356216	WDJPGORPRYWXDN-GFCCVEGCSA-N	291.355	-0.449	0	40	CBAB	
CC(C)NC(=O)[C@@H](C)N1CCN(CCn2nccn2)CC1	2086865356	PFDJXPGRNVDQMY-CYBMUJFWSA-N	294.403	-0.191	0	40	CBAB	
Nc1ncnc2c1nc(Br)n2C[C@H](O)CO	39698	XXTHNUCUAMMCPB-BYPYZUCNSA-N	288.105	-0.476	0	40	CBAB	biogenic,in-vivo
CC(=O)Nc1ccc(C(=O)N2CC(=O)NC(=O)C2)cc1	507813	BLSDVPZNWYPNHP-UHFFFAOYSA-N	275.264	-0.256	0	40	CBAB	
CCOc1ccc(N[C@@]2(CO)OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4773150	YLZQUQLHUPJLOJ-MQYQWHSLSA-N	299.323	-0.701	0	40	CBAB	
CN1C(=O)C(=O)N(CC(=O)NCC(F)(F)F)C1=O	5629148	JMBHVDRBFNZBLD-UHFFFAOYSA-N	267.163	-0.915	0	40	CBAB	
O=C(O)c1cc2nsnc2cc1[C@@H](O)[C@@H](O)C(=O)O	5670206	XZANKAXKIVBGOZ-HTQZYQBOSA-N	284.249	-0.132	0	40	CBAB	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1[C@@H]1CCS(=O)(=O)C1	12615466	LFQGTPUPHNZRTJ-XXFSISAASA-N	281.333	-0.019	0	40	CBAB	
NC(=O)CC1CCN(C(=O)c2ccc(=O)[nH]n2)CC1	40542671	YKJJFLDAZRBXET-UHFFFAOYSA-N	264.285	-0.503	0	40	CBAB	
O=C1OCC[C@H]1N1CCO[C@H](Cn2cccn2)C1	69414694	OSDUCCICPBBDFQ-WDEREUQCSA-N	251.286	-0.101	0	40	CBAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)N(CCO)C1CC1	89598179	LBTJNRODPBXQOY-VIFPVBQESA-N	276.358	-0.413	0	40	CBAB	
CNc1ncc(C2=NO[C@H](C(=O)N3CCOCC3)C2)cn1	226079903	MBGJFVHYMJWAED-NSHDSACASA-N	291.311	-0.130	0	40	CBAB	
O=C(NC1CC1)[C@H]1CN(c2ccc3nncn3n2)CCO1	1889091514	JCAPIBLSXYYFON-SNVBAGLBSA-N	288.311	-0.392	0	40	CBAB	
O=C1COC(=S)N1CCN1C(=O)COC1=S	2154231	WJJZXWMJSXFMRS-UHFFFAOYSA-N	260.296	-0.726	0	40	CBAB	
CCCCCN1CC(=O)N2CS(=O)(=O)C[C@H]2C1=O	4083586	YHXHCIWAIOAPCJ-VIFPVBQESA-N	274.342	-0.398	0	40	CBAB	biogenic
CCN(CC)CCNc1nc2c(=O)[nH]c(=O)n(C)c2[nH]1	6783604	URNBTTFTKZEMTM-UHFFFAOYSA-N	280.332	-0.296	0	40	CBAB	
Cn1ncc2c(N[C@H]3CCS(=O)(=O)C3)ncnc21	14220346	NYELNXTUKUWNEI-ZETCQYMHSA-N	267.314	-0.038	0	40	CBAB	
CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)N1CCN(CCO)CC1	34926343	AODQYMOBHVHVCZ-NXEZZACHSA-N	270.329	-0.520	0	40	CBAB	
CCN(CCC(=O)O)C(=O)CN1CSCC1=O	38022572	NNEDHHXLGMARFN-UHFFFAOYSA-N	260.315	-0.158	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CC[C@H](C(=O)O)C1	62118677	NKFSOCVGIRVSQI-DTWKUNHWSA-N	290.341	-0.657	0	40	CBAB	
CCOCCn1c(N)nc2c1c(=O)[nH]c(=O)n2C	72226869	OZWHVRCTDBLATE-UHFFFAOYSA-N	253.262	-0.958	0	40	CBAB	
Cc1ccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)c(=O)[nH]1	75119486	WPFPPJGXPDKDIY-SECBINFHSA-N	284.337	-0.152	0	40	CBAB	
Cn1nnn(-c2ccc(NS(=O)(=O)C3CC3)cc2)c1=O	75163198	VYUSAAHNWBHACZ-UHFFFAOYSA-N	295.324	-0.130	0	40	CBAB	
CN(CCN1CCOCC1)CC(=O)NCc1cccnc1	79311540	BBLDIKLYSRPJCI-UHFFFAOYSA-N	292.383	-0.038	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2cscn2)CCN1C	257222257	DSOVXCWIGCSXLC-SECBINFHSA-N	268.342	-0.355	0	40	CBAB	
Cc1cncc(N2CCO[C@H](C(=O)N3CCOCC3)C2)n1	1889101201	OSLDQIXHZGFFPS-LBPRGKRZSA-N	292.339	-0.151	0	40	CBAB	
CC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](C)O	12232185	DCMWAEPPWGWLSU-ZETCQYMHSA-N	281.316	-0.376	0	40	CBAB	
CSC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@@H]1O	13508805	GXYLOXCSJFJFKA-IZCITBFLSA-N	298.324	-0.898	0	40	CBAB	biogenic,in-vitro
OC[C@H](O)[C@H](O)c1n[nH]c2nc3ccccc3nc12	16545543	OFVNCXZAKRZDJU-KWQFWETISA-N	260.253	-0.107	0	40	CBAB	
CC(=O)Nc1ccc(-n2nnc(C(N)=O)c2N)cc1	33435981	WLHJUXVVQSRHAR-UHFFFAOYSA-N	260.257	-0.093	0	40	CBAB	
C[C@H](CN(C)C(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)O	42699278	VUZQHBRMLBKLLK-BDAKNGLRSA-N	292.357	-0.411	0	40	CBAB	
COCCN1CCN(CC(=O)Nc2cc(C)nn2C)CC1	53844883	WUMUPZWMYZGYJU-UHFFFAOYSA-N	295.387	-0.069	0	40	CBAB	
COCCNC(=O)C(=O)NC[C@](C)(O)c1cccs1	75155918	GZLQNXHPGMFOKK-LBPRGKRZSA-N	286.353	-0.166	0	40	CBAB	
CN1CCN(NC(=O)c2nnn(-c3ccccc3)n2)CC1	75163354	WPJNDRPYTNUUKA-UHFFFAOYSA-N	287.327	-0.446	0	40	CBAB	
CN(C1(C(N)=O)CCCC1)S(=O)(=O)c1cn(C)cn1	93020523	ORQUIWJIENMOSO-UHFFFAOYSA-N	286.357	-0.161	0	40	CBAB	
COCCN1C[C@@H]2CN(C(=O)c3ccno3)C[C@@H]2C1=O	96080642	UQMMDOHNDRUWPD-ZJUUUORDSA-N	279.296	-0.149	0	40	CBAB	
CCS(=O)(=O)N(C)CC(=O)NC[C@H]1CCCO1	175674446	NOZKAJXXFGSSKK-SECBINFHSA-N	264.347	-0.437	0	40	CBAB	
CO[C@H]1CN(C(=O)CN(C)C)Cc2ccnn2C1	248034825	UMPSPGXFLHYQMC-NSHDSACASA-N	252.318	-0.198	0	40	CBAB	
CCc1nccn1CC(=O)N1CCN(C)C[C@@H](C(N)=O)C1	257234323	GSZVPACFAVWCBZ-LLVKDONJSA-N	293.371	-0.679	0	40	CBAB	
CC(=O)N1CCN[C@@H](C(=O)NCCc2ccccn2)C1	257249662	JJGSIVIQUCGMNV-CYBMUJFWSA-N	276.340	-0.439	0	40	CBAB	
CNC[C@]1(O)CN(C(=O)c2ccccc2)CC[C@H]1O	585290626	RMJNCVICAUNWIS-OCCSQVGLSA-N	264.325	-0.156	0	40	CBAB	
CN(C=O)C[P@](=O)(O)C[C@@H](CC(=O)O)C(=O)O	2129441	SLFCYUXTCYDLIU-ZCFIWIBFSA-N	267.174	-0.522	0	40	CBAB	biogenic
OC[C@@H]1O[C@H](Oc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C@@H]1O	4010946	VTNZLQTUEWINQW-KQSJRHEJSA-N	290.699	-0.481	0	40	CBAB	
COC([C@H]1OCOC[C@H]1OC)[C@H]1OCOC[C@H]1OC	4403060	HUNOKSDALSJGKS-ZNSHCXBVSA-N	278.301	-0.223	0	40	CBAB	
CC(C)(C)NC(=O)Cn1cnc2c(cnn2CCO)c1=O	5271359	ICRSTSHBOHAPAV-UHFFFAOYSA-N	293.327	-0.500	0	40	CBAB	
Cc1ccn2c(=O)c(C(=O)NC[C@H](C)O)c(O)nc2c1	9830157	ZJCGKKDFQAVWAQ-QMMMGPOBSA-N	277.280	-0.181	0	40	CBAB	
CCc1c(C)nc(N2CCN(CCO)CC2)[nH]c1=O	22213602	IIPGODKQENQOMW-UHFFFAOYSA-N	266.345	-0.245	0	40	CBAB	
CCC(=O)N(CCC(=O)OC)[C@@H]1CCS(=O)(=O)C1	32641505	LABWGLOUWZRXIC-SECBINFHSA-N	277.342	-0.025	0	40	CBAB	
O=S(=O)(O)c1cc(S(=O)(=O)O)c(O)cc1O	34049542	VWXVJYKCCPSYRD-UHFFFAOYSA-N	270.240	-0.409	0	40	CBAB	
CCN1CCN([C@H](CC(=O)OC)C(=O)OC)CC1	39280781	QBXQQUVELWBALJ-SNVBAGLBSA-N	258.318	-0.271	0	40	CBAB	
CC(=O)N1CCN(C(=O)[C@@H](C)NCCn2cccn2)CC1	71879242	QCVCIRLMEJCCBQ-GFCCVEGCSA-N	293.371	-0.448	0	40	CBAB	
O=C(O)CN1C(=O)S[C@@H]([C@H]2SC(=O)NC2=O)C1=O	101375811	ISBUDJYFBRDNEO-DMTCNVIQSA-N	290.278	-0.513	0	40	CBAB	
CN(C)CCCNc1c(NCCCO)c(=O)c1=O	101680182	GJFJRTNKPWTXNE-UHFFFAOYSA-N	255.318	-0.560	0	40	CBAB	
CSC1=CS(=O)(=O)[C@@H]2SC(N)=N[C@@]12O	136255998	LDNNDYTWOBJNPD-UJURSFKZSA-N	252.342	-0.305	0	40	CBAB	
C[C@@]1(N2CCOCC2)C[C@@]2(O)C(=[N+]1[O-])CCc1nonc12	19320497	HCRTYOPGOIYNCG-QWHCGFSZSA-N	294.311	-0.393	0	40	CBAB	
O=S(=O)(NCc1ccccc1)N1CCNCC1	20247412	LVRRVSNWUOPCSV-UHFFFAOYSA-N	255.343	-0.074	0	40	CBAB	in-vitro
COc1ccc([C@H](O)[C@@H](C)N)cc1S(N)(=O)=O	22060794	YTIZMCMQKMNHLF-LHLIQPBNSA-N	260.315	-0.277	0	40	CBAB	in-vitro
O=C(CN1CCOCC1)N[C@@H]1CCCCNC1=O	40513619	KECUWKJWAFZKBX-SNVBAGLBSA-N	255.318	-0.897	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)CCCn2cncn2)CC1	71882226	AIIVFJHCKBHDFD-ZDUSSCGKSA-N	295.387	-0.027	0	40	CBAB	
CN1CC(=O)N(CC(=O)N[C@@H]2CCc3nccn3C2)C1=O	72278567	ZRXHRRPAGMMKNQ-SECBINFHSA-N	291.311	-0.792	0	40	CBAB	
COCCCNC(=O)[C@@H]1CC(=O)N(c2cnn(C)c2)C1	96192281	WMPBFBUCOHVZMA-SNVBAGLBSA-N	280.328	-0.074	0	40	CBAB	
CCS(=O)(=O)NC[C@@]1(O)CCN(c2ncccn2)C1	257327857	XDALELLEGIVTOZ-NSHDSACASA-N	286.357	-0.643	0	40	CBAB	
Nc1cnn(CCF)c1C(=O)NCCN1CCOCC1	685936385	VCVJDXHGKZGCGD-UHFFFAOYSA-N	285.323	-0.503	0	40	CBAB	
O=C(COCCO)N[C@@H](Cc1ccccc1F)C(=O)O	725424025	ORPSVLPUTTYJKT-NSHDSACASA-N	285.271	-0.054	0	40	CBAB	
CC(C)NC(=O)[C@H](C)N1CCN(Cc2nncn2C)CC1	2086865932	BRYJKTUDDNKOSS-LBPRGKRZSA-N	294.403	-0.154	0	40	CBAB	
Nc1ncn(CCCO)c2nc(NCCO)nc1-2	2105930	JNHCCFXBNNYDLW-UHFFFAOYSA-N	252.278	-0.853	0	40	CBAB	biogenic
CCCCN1C(=O)C(=O)N(CC(=O)NC(=O)NCC)C1=O	3371734	NQMOKUVRMSRVNZ-UHFFFAOYSA-N	298.299	-0.577	0	40	CBAB	
CO[C@H]1O[C@@H]2CO[C@H]([C@H]1OC(C)=O)[C@@H]2OC(C)=O	4656451	JPGDSDWYTMQYNV-NZFPMDFQSA-N	260.242	-0.380	0	40	CBAB	
CNC(=O)NC(=O)[C@H](C)OC(=O)c1cnc(C)cn1	5637052	JDBMPSJUTCIURU-ZETCQYMHSA-N	266.257	-0.214	0	40	CBAB	
Cn1c(=O)n(C)c2cc(CNn3nnnc3N)ccc21	7602014	USKQXAIFSUKVCK-UHFFFAOYSA-N	274.288	-0.811	0	40	CBAB	
O=C(Cn1ccccc1=O)N1CCN(c2ncccn2)CC1	8392023	SMGAKELRTKZSBR-UHFFFAOYSA-N	299.334	-0.013	0	40	CBAB	
COC(=O)C[C@@H](NC(=S)NC(C)C)C(=O)OC	12981314	ULHXYKCCMIDJAV-SSDOTTSWSA-N	262.331	-0.036	0	40	CBAB	
Cn1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1=O	40496707	OJJUITXYVBKBIJ-VIFPVBQESA-N	270.310	-0.698	0	40	CBAB	
C[C@H](C(=O)NCCNc1ncccn1)n1cncn1	47104775	BFVIOEOQFBJXRM-SECBINFHSA-N	261.289	-0.143	0	40	CBAB	
CCS(=O)(=O)NCCNC(=O)COCC1CC1	48342253	NSYFHCFXGQTNOR-UHFFFAOYSA-N	264.347	-0.532	0	40	CBAB	
O=C(C[C@@H]1COCCN1)N1CCN(c2ncccn2)CC1	72150942	SRWFNSMYXNHSKX-GFCCVEGCSA-N	291.355	-0.496	0	40	CBAB	
Cc1cc(NC(=O)CN)n([C@H]2CCS(=O)(=O)C2)n1	72220454	KIVPTAVQMFYXAK-QMMMGPOBSA-N	272.330	-0.552	0	40	CBAB	
C[C@H](C(=O)NCC(F)(F)F)N1CCN(CCO)CC1	72241049	STXUCTVGDLTCDJ-SECBINFHSA-N	283.294	-0.337	0	40	CBAB	
Cc1cc(C(=O)NCCC(=O)N2CCOCC2)n(C)n1	96192437	SJNQRRGTVZUDSR-UHFFFAOYSA-N	280.328	-0.293	0	40	CBAB	
CN1CCN(C)C2(CCN(C(=O)c3cc[nH]n3)CC2)C1=O	96230027	KPHFIGDFEBJHNK-UHFFFAOYSA-N	291.355	-0.212	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2cscn2)CCN1C(C)=O	257229478	FYGPASRGYAAHGN-SNVBAGLBSA-N	296.352	-0.438	0	40	CBAB	
CN(C)C[C@]12COC[C@H]1CN(C(=O)c1ncn(C)n1)C2	585108309	XNOWEJXVDVSMED-MFKMUULPSA-N	279.344	-0.535	0	40	CBAB	
CNC(=O)C(=O)NCCCNc1cc(OC)ncn1	585141284	SQKJVUWDEYFJTK-UHFFFAOYSA-N	267.289	-0.851	0	40	CBAB	
O=C(OCOC(=O)N1CCOCC1)N1CCOCC1	1616595	OMSDBQVCVSDSOG-UHFFFAOYSA-N	274.273	-0.119	0	40	CBAB	
Nc1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1O	1847774	HTYRTGGIOAMLRR-UHFFFAOYSA-N	269.256	-0.532	0	40	CBAB	
CC1=NON[C@H]1OC[C@](C)(N)COc1nonc1C	4142087	YAPUKCXULGZWBU-WPRPVWTQSA-N	271.277	-0.272	0	40	CBAB	
CC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H](O)CO	5228313	MWHWTXULRQTAPZ-VFCFLDTKSA-N	262.258	-0.852	0	40	CBAB	
O=C(CCn1nnc2ccccc2c1=O)Nn1cnnc1	13629986	TZUROMCOTIQRCS-UHFFFAOYSA-N	285.267	-0.457	0	40	CBAB	
CS(=O)(=O)N1CCN(C(=O)c2ccccn2)CC1	40480850	IWWGIMYEWHIODQ-UHFFFAOYSA-N	269.326	-0.201	0	40	CBAB	
CCN(C[C@@H]1CCOC1)C(=O)CN(C)S(C)(=O)=O	40541220	CEXJARFEUSTNJW-JTQLQIEISA-N	278.374	-0.237	0	40	CBAB	
Cc1cccc2c(=O)n(CC(=O)NS(C)(=O)=O)cnc12	40543889	QFCOCMHMXVTIBX-UHFFFAOYSA-N	295.320	-0.219	0	40	CBAB	
CNC(=S)NCCN1CCN(C(=S)NC)CC1	55155483	YRUGQCBOGDCZHY-UHFFFAOYSA-N	275.447	-0.798	0	40	CBAB	
Cn1cccc1C(=O)NCCNC(=O)[C@H]1CCO1	95445119	JBFMDLKXHLTCGP-SNVBAGLBSA-N	251.286	-0.340	0	40	CBAB	
CCO[C@@H]1C[C@H](NC(=O)Cn2cnnn2)C1(C)C	96414169	QUZKOULUISEWDL-DTWKUNHWSA-N	253.306	-0.007	0	40	CBAB	
Cc1cc(=O)n2nc(C(=O)N3CCOCC3)nc2[nH]1	100650738	QCZOCSUGWUISTB-UHFFFAOYSA-N	263.257	-0.802	0	40	CBAB	
COC(=O)[C@H](Cc1ccc(OC(=O)CO)cc1)NC(C)=O	113548910	BFARVWZGYQTNDW-LBPRGKRZSA-N	295.291	-0.196	0	40	CBAB	
CN(C)C[C@]1(O)CCN(S(=O)(=O)N2CCCC2)C1	257313723	UTVDAIFYCNUBBG-LLVKDONJSA-N	277.390	-0.675	0	40	CBAB	
CCOCC(=O)N1CC2(C1)CN(C)[C@H](C(=O)N(C)C)CO2	575403447	IHDUBLRALICOCU-NSHDSACASA-N	299.371	-0.977	0	40	CBAB	
Cc1nnc2ccc(N3CC[C@](F)(C(N)=O)C3)nn12	1888842636	GCBPKRHSCHMREJ-LLVKDONJSA-N	264.264	-0.164	0	40	CBAB	
O=C(NCCc1ccc2c(c1)OCCO2)[C@H]1C[C@H](O)CN1	20434156	SMQRFZFVOKCHNG-NWDGAFQWSA-N	292.335	-0.161	0	40	CBAB	
O=C1CN(CC(=O)NCc2ccc(F)cc2)CCN1	57369815	JNVRVDXQTVWLIH-UHFFFAOYSA-N	265.288	-0.126	0	40	CBAB	
CCOC(=O)C1=CNc2c(c(=O)n(C)c(=O)n2C)C1	57477967	DYVXPIPUAHJPFM-UHFFFAOYSA-N	265.269	-0.501	0	40	CBAB	
O=C1CC[C@@H](N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)C(=O)N1	104185619	URGWTRNRIHKEGJ-LMZXYNMPSA-N	288.303	-0.011	0	40	CBAB	
COC(=O)CCOCCOCCOCCOCCN	104530294	VLFKACRIAGHXGG-UHFFFAOYSA-N	279.333	-0.425	0	40	CBAB	
CC(C)(C)OC(=O)NC[C@@H](C(=O)O)[C@@H](O)C(=O)O	225805673	CTQDGDKIFCGDIC-PHDIDXHHSA-N	263.246	-0.343	0	40	CBAB	
O=S(=O)(c1cn[nH]c1)N1CCO[C@@H](c2cnccn2)C1	257319070	VQOMNFZKVQBOKR-LLVKDONJSA-N	295.324	-0.038	0	40	CBAB	
COc1ncccc1C(=O)N1C[C@@H](O)[C@H](N(C)C)C1	257326465	WXHWJMZQYAKUGD-GHMZBOCLSA-N	265.313	-0.163	0	40	CBAB	
COCCNC(=O)NC(=O)COC(=O)c1cccn1C	3367403	CCEHSDJJGGJVSI-UHFFFAOYSA-N	283.284	-0.346	0	40	CBAB	
Cc1csc(NC(=O)CSc2nncc(=O)n2N)n1	4338188	FVAXJZJQWNWNKB-UHFFFAOYSA-N	298.353	-0.152	0	40	CBAB	
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCO	4386407	GRQZEWIHKGROCE-UHFFFAOYSA-N	291.311	-0.623	0	40	CBAB	
O=C(CN1CC1)NCCCCCCCNC(=O)CN1CC1	4994409	IDLWIWBLBLQMGT-UHFFFAOYSA-N	296.415	-0.200	0	40	CBAB	
CNC(=O)CN(C)S(=O)(=O)N1CCCCCC1	23399667	FFRULKVDDNGXMO-UHFFFAOYSA-N	263.363	-0.215	0	40	CBAB	
C[C@H](C(=O)NC(=O)NC1CC1)N1CCC[C@@H](O)C1	25316693	YONAUZKDQVTTJY-PSASIEDQSA-N	255.318	-0.180	0	40	CBAB	
Cn1nc2c(c1NC(=O)C[C@@H]1NC(=O)NC1=O)CCC2	49425644	JIHSMEOOXVGLAI-QMMMGPOBSA-N	277.284	-0.555	0	40	CBAB	
CCN1CCN(C[C@H](O)CN2CCCNCC2)CC1	64875854	PEXZEJYXCCADKJ-CQSZACIVSA-N	270.421	-0.720	0	40	CBAB	
COC[C@H](O)CN(C)C(=O)N[C@H]1CCCCNC1=O	65437132	ZEIACBBXYCRORL-ZJUUUORDSA-N	273.333	-0.696	0	40	CBAB	
C[C@H]1CN=C(C(C2=N[C@H](C)CN2)C2=NC[C@@H](C)N2)N1	68604456	JZMBRHQYWRTVLL-HLTSFMKQSA-N	262.361	-0.227	0	40	CBAB	
CCNC(=O)CN1CCN([C@H]2C[C@@H](C)OC2=O)CC1	71852584	SGKDCOXGEOXTGW-MNOVXSKESA-N	269.345	-0.556	0	40	CBAB	
C[C@H](O)CN1CCN(C(=O)CCN2CCCC2=O)CC1	75603032	JSKIJYLLMCSMIJ-LBPRGKRZSA-N	283.372	-0.476	0	40	CBAB	
C[C@@H]1CN(C(=O)CCCN2C(=O)CNC2=O)C[C@H]1N(C)C	78894647	VDDBBDNRWDXVDU-GHMZBOCLSA-N	296.371	-0.273	0	40	CBAB	
COCC(=O)NC1CCN(C2CCNCC2)CC1	96060905	KFZIYTDHKKPCCP-UHFFFAOYSA-N	255.362	-0.035	0	40	CBAB	
O=C(CN1CCCC1=O)N[C@@H]1CCc2nccn2C1	97197407	NOILDACCCXWTDQ-SNVBAGLBSA-N	262.313	-0.064	0	40	CBAB	
COC(=O)c1ccn([C@@H]2CC(=O)[C@H]3OC[C@H]2O3)n1	106883754	BCACUFSEGLKOPA-ZOFUNIGCSA-N	252.226	-0.075	0	40	CBAB	
C[S@@](=O)(=S)OCCCO[S@](C)(=O)=S	114098200	WZAXJZKBMPNHSM-STQMWFEESA-N	264.415	-0.008	0	40	CBAB	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)/C(O)=C/c1ccccc1	169234205	HLTKFDHQVJNEGV-XVLOXBFYSA-N	268.265	-0.772	0	40	CBAB	
COc1ncc(NC(=O)[C@H]2CCCN2)cc1C(N)=O	178848995	YFZKHFAYRZATSP-SECBINFHSA-N	264.285	-0.120	0	40	CBAB	
Cc1nc(O)cc([C@H]2COCCN2C(=O)CN)n1	257236637	HDAVPHMZSLBXQE-SECBINFHSA-N	252.274	-0.651	0	40	CBAB	
CN1CC2(CCN(C(=O)C3CC(O)C3)CC2)C1=O	1565551667	QGZIOSYWFMRTFP-UHFFFAOYSA-N	252.314	-0.162	0	40	CBAB	
CC(C)NC(=O)[C@@H](C)N1CCN(Cc2nncn2C)CC1	2086865929	BRYJKTUDDNKOSS-GFCCVEGCSA-N	294.403	-0.154	0	40	CBAB	
NC(=O)[C@@H]1CCCN1C(=O)CN1CCCCCC1=O	3157788	TWHBVAPUYINHCN-JTQLQIEISA-N	267.329	-0.135	0	40	CBAB	
CC(=O)Nc1ccc(C(=O)OCC(=O)NC(N)=O)cc1	3274730	YWLWTPKOANFOOT-UHFFFAOYSA-N	279.252	-0.003	0	40	CBAB	
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)O)c1	3340128	FMVKPAMZUGITEG-UHFFFAOYSA-N	286.309	-0.249	0	40	CBAB	
Cc1ccc(NC[C@@H](O)[C@@H](O)[C@H](O)CO)cc1C	3878461	ZPFOXBJGVIUHDO-JHJVBQTASA-N	255.314	-0.210	0	40	CBAB	
COc1ccc(CNC(=O)C(=O)NCCCO)cc1	9913931	UJPNPKWRMOOUQI-UHFFFAOYSA-N	266.297	-0.190	0	40	CBAB	
Cn1cc[n+]2c1[C@@](O)(C(F)(F)F)[C@H](C(=O)O)C2	25047484	ZEGWPIVYFNJMBS-YLWLKBPMSA-O	251.184	-0.223	0	40	CBAB	
O=c1[nH]cnc2c1cnn2[C@@H]1CCS(=O)(=O)C1	26421295	CLIXWPZMUHETIQ-ZCFIWIBFSA-N	254.271	-0.521	0	40	CBAB	
Cn1cc(C(=O)NCCCN2CCOCC2)cn1	27937976	ZAOHERUZTMQWPX-UHFFFAOYSA-N	252.318	-0.128	0	40	CBAB	
CCn1c(=O)c2c(nc(NCCCOC)n2C)n(C)c1=O	36693345	IRZPFEFHPYQWND-UHFFFAOYSA-N	295.343	-0.098	0	40	CBAB	
CC(C)CCNC(=O)C(=O)NCCN1CCOCC1	38717965	PMEPGUVJZFDLQN-UHFFFAOYSA-N	271.361	-0.403	0	40	CBAB	
CS(=O)(=O)NCCC(=O)N[C@H]1CCc2nccn2C1	72278622	LEIAJHQGDDLQHP-VIFPVBQESA-N	286.357	-0.747	0	40	CBAB	
C[C@]1(C(N)=O)CN(C(=O)c2cscn2)CCO1	72355272	CLNUYFDTBCEVBR-SNVBAGLBSA-N	255.299	-0.141	0	40	CBAB	
C[C@]1(C(N)=O)CN(C(=O)c2cnccn2)CCO1	72355827	NKMZLRBCFBJISX-LLVKDONJSA-N	250.258	-0.807	0	40	CBAB	
O=C1NC[C@H](C(=O)N2CCN(Cc3ccccn3)CC2)N1	89883719	GHOCRNDPWDQBTG-GFCCVEGCSA-N	289.339	-0.593	0	40	CBAB	
CNC(=O)NCC(=O)N1CCN(CC2CC2)CC1	90026786	DOTITIVHPBTORK-UHFFFAOYSA-N	254.334	-0.530	0	40	CBAB	
OCCn1ncc2c(N3CCC[C@@H](O)C3)ncnc21	97200113	JSHYGSHIRZPAQL-SECBINFHSA-N	263.301	-0.220	0	40	CBAB	
CN(CCO)CCOC(=S)NC1=CCS(=O)(=O)C1	100850751	MTCUETIHPGQTSU-UHFFFAOYSA-N	294.398	-0.886	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(N)CN	218584105	XZENJZYTTXWSKX-AXFHLTTASA-N	258.318	-0.008	0	40	CBAB	
Cc1cc(O)nc([C@H]2CN(C(=O)CN(C)C)CCO2)n1	257260969	LFGRASFYIZBGBK-SNVBAGLBSA-N	280.328	-0.048	0	40	CBAB	
C[C@]1(C(=O)N2CCN(c3ncccn3)CC2)CNCCO1	257278172	OBDHJYDCRWSGAY-CQSZACIVSA-N	291.355	-0.496	0	40	CBAB	
CN(C(=O)CCCn1cccn1)[C@@H]1COC[C@@H](O)[C@H]1O	585285505	FBEWZCSUROUJNK-WZRBSPASSA-N	283.328	-0.758	0	40	CBAB	
COc1ccc(C(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)c(OC)c1	643585243	YKONMNXEUPMWPS-WZRBSPASSA-N	297.307	-0.446	0	40	CBAB	
Cc1ccc(NC[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	6256058	MCBMRIOXIOEJPX-WUHRBBMRSA-N	253.298	-0.112	0	40	CBAB	
O=c1[nH]nc(SCc2cn3cccnc3n2)c(=O)[nH]1	6982642	FHAACSZXNBSQQZ-UHFFFAOYSA-N	276.281	-0.207	0	40	CBAB	
COCS(=O)(=O)c1nnnn1-c1ccc([N+](=O)[O-])cc1	22145761	DRVYCOKCMPRMDY-UHFFFAOYSA-N	299.268	-0.052	0	40	CBAB	
CCC(=O)N([C@@H](C)C(=O)OC)[C@@H]1CCS(=O)(=O)C1	32641411	UOWWAJABQNNKGE-DTWKUNHWSA-N	277.342	-0.026	0	40	CBAB	
CCOC(=O)CN(C)C(=O)Cn1nc2ccccn2c1=O	42693966	GQHOPLNYKVMZSC-UHFFFAOYSA-N	292.295	-0.483	0	40	CBAB	
CN1CCO[C@@H](CNC[C@@H](O)Cn2cccn2)C1	106908916	APPJOSCNLHLPQA-NEPJUHHUSA-N	254.334	-0.836	0	40	CBAB	
CC(C)N1CCN(Cc2nccn2C)C[C@H]1C(N)=O	248090285	CAXFSYFVZGYXGJ-NSHDSACASA-N	265.361	-0.200	0	40	CBAB	
NC(=O)CC[C@@H](C(=O)O)n1cc(C(=O)O)ccc1=O	257204939	AWYVBFOXFQRAFE-ZETCQYMHSA-N	268.225	-0.562	0	40	CBAB	
Cn1cnnc1C1(C)CCN([C@H]2COC[C@@H]2O)CC1	257293717	QQVXIEOEQIMNRW-QWRGUYRKSA-N	266.345	-0.072	0	40	CBAB	
CCCCOC(=S)N[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	585162569	IGPAFQHPIMRORE-XSPKLOCKSA-N	265.331	-0.883	0	40	CBAB	
NC(=O)[C@@H](Cc1ccc(O)cc1)N(CCO)CCO	1701264	CAAOTSFCYULVPT-GFCCVEGCSA-N	268.313	-0.925	0	40	CBAB	
COc1ccc(CCNC(=O)C(N)=O)cc1OC	4525691	NGUOUCPEJQXGHP-UHFFFAOYSA-N	252.270	-0.152	0	40	CBAB	
CCOC(=O)C(=O)N(CC)[C@H]1CCS(=O)(=O)C1	5557220	YIIXKHGEJOZSMV-QMMMGPOBSA-N	263.315	-0.415	0	40	CBAB	
CNC[C@H](O)c1ccc(OS(=O)(=O)O)c(O)c1	12495314	AELFRHHZGTVYGJ-QMMMGPOBSA-N	263.271	-0.173	0	40	CBAB	endogenous,world
Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@@H]1O	18150621	OMKHWTRUYNAGFG-FBIMIBRVSA-N	262.269	-0.791	0	40	CBAB	
C[C@@H](CN1CCOCC1)C(=O)N1CCS(=O)(=O)CC1	19456260	XRADNAQTYZYPFP-NSHDSACASA-N	290.385	-0.788	0	40	CBAB	
CC(C)CCC[C@@H](C)NC(=O)NC(C(N)=O)C(N)=O	29732296	QCUXYVFOCKSMFB-MRVPVSSYSA-N	272.349	-0.160	0	40	CBAB	
NC(=O)CCN1CCN(S(=O)(=O)c2cccnc2)CC1	29819728	QWPSDTLNXWNUEP-UHFFFAOYSA-N	298.368	-0.737	0	40	CBAB	
CCCS(=O)(=O)N1CCN(CC(=O)NC(C)C)CC1	30137971	LWPCYUSUFGWHPU-UHFFFAOYSA-N	291.417	-0.132	0	40	CBAB	
O=C1C=C[C@H](O)[C@H]([C@H](O)[C@@H](O)c2ccccc2)O1	36468320	AWCDBKHWVKLXEE-FTYKPCCVSA-N	250.250	-0.077	0	40	CBAB	biogenic,in-vitro
O=C(O)[C@@H]1CCCCN1C(=O)Cn1ccc(=O)[nH]c1=O	36974865	KMPHVVTWCWRTKO-QMMMGPOBSA-N	281.268	-0.998	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCOCC1	44359353	BMUIIOIBQYJNFT-SECBINFHSA-N	262.331	-0.731	0	40	CBAB	
Cc1nn(C)c(C)c1C(=O)N1CCO[C@H](C(=O)O)C1	49864780	OHMZDXISRFCEKH-VIFPVBQESA-N	267.285	-0.037	0	40	CBAB	
COCCc1noc(CN2CCN(C[C@H](C)O)CC2)n1	71877373	JPVFDYHBFHLNJY-NSHDSACASA-N	284.360	-0.243	0	40	CBAB	
COc1cccc(CN2C(=O)CNC(=O)[C@@H]2[C@@H](C)O)c1	72233587	HAGZSNAMVKKWFG-RNCFNFMXSA-N	278.308	-0.097	0	40	CBAB	
O=C1COC2(CCN(C(=O)c3ccno3)CC2)CN1	96201336	AHOOVSUVXPEJFM-UHFFFAOYSA-N	265.269	-0.204	0	40	CBAB	
CN(C)CC(=O)N1CC[C@H]2[C@@H]1CC(=O)N2c1cnn(C)c1	96245991	PDJYMPAUIGXSKZ-RYUDHWBXSA-N	291.355	-0.312	0	40	CBAB	
CCS(=O)(=O)N1CCN([C@H](C)COC)CC1	96421240	DHZHTGPUGJROPO-SNVBAGLBSA-N	250.364	-0.011	0	40	CBAB	
Cn1cccc(S(=O)(=O)N2CC[C@H](C(=O)O)C2)c1=O	96516511	RWLUTGVHBPLPJG-QMMMGPOBSA-N	286.309	-0.520	0	40	CBAB	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCOCC1	4387546	DMXRRRMQOKATHK-LFSVMHDDSA-N	290.319	-0.348	0	40	CBAB	
C1CN(C2=NC(=[N+]3CCOCC3)CS2)CCO1	16138180	AIBPZJNHKCPSCR-UHFFFAOYSA-N	256.351	-0.137	0	40	CBAB	
C[C@H]1C=C[C@@H](C)N(c2nnnn2C)N1c1nnnn1C	17104966	IRZBMVWFYAGOPN-OCAPTIKFSA-N	276.308	-0.692	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCCn1nccc1C	19238516	AMWOTZMBEVOLNR-UHFFFAOYSA-N	291.311	-0.765	0	40	CBAB	
Cn1c(=O)[nH]c(=O)c2ccc(C(=O)N3CCCC3)nc21	40498044	BTDZDIWXZBEUKD-UHFFFAOYSA-N	274.280	-0.142	0	40	CBAB	
CCO[C@@H]1C[C@@H](NC(=O)Cn2cnnn2)C1(C)C	96414171	QUZKOULUISEWDL-RKDXNWHRSA-N	253.306	-0.007	0	40	CBAB	
CN1C(=O)C[C@@H](NC(=O)CNC(=O)c2ccccc2)C1=O	104243992	HVASKVZUEFCSFN-SNVBAGLBSA-N	289.291	-0.710	0	40	CBAB	
CCCS(=O)(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	205680700	UVORECIIQOKHAA-GHMZBOCLSA-N	278.374	-0.897	0	40	CBAB	
CN(C)C[C@@]1(O)CCN(C(=O)Cn2cccn2)C1	205682021	RUSQCOQLADVVHX-LBPRGKRZSA-N	252.318	-0.592	0	40	CBAB	
C[C@@H]1NCCn2cc(CC(=O)N3CCOCC3)nc21	247959722	NRKZHOXRRBPTFJ-JTQLQIEISA-N	264.329	-0.051	0	40	CBAB	
CS(=O)(=O)c1cn[nH]c1[C@@H]1COCCN1CC(=O)O	257235290	GXFCZUHZRSJJFD-ZETCQYMHSA-N	289.313	-0.729	0	40	CBAB	
O=C1CSC(NCCNC2=NC(=O)CS2)=N1	1701172	ACDCZYKHYCBSNR-UHFFFAOYSA-N	258.328	-0.576	0	40	CBAB	
COC(=O)CNC(=O)CCc1nnc(=S)[nH]c1O	3285371	KYYTXWSEMGISTR-UHFFFAOYSA-N	272.286	-0.538	0	40	CBAB	
O=C(O)c1ccccc1S(=O)(=O)n1ccc(=O)[nH]c1=O	5771797	OIEMQDYLZDDGGU-UHFFFAOYSA-N	296.260	-0.528	0	40	CBAB	
O=C1CC(=O)NC(NNC(=S)Nc2ccccc2)=N1	6816313	IIODNDCLPXFVCV-UHFFFAOYSA-N	277.309	-0.120	0	40	CBAB	
CC(C)NC(=O)[C@@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	7901378	WARUNHZHAXXGJC-MRVPVSSYSA-N	293.327	-0.481	0	40	CBAB	
C[C@@H](CNC(=O)c1nccnc1N)N1CCOCC1	40512406	DDUSBKOFRZKBIF-VIFPVBQESA-N	265.317	-0.491	0	40	CBAB	
O=C(NC1CCC(O)CC1)N[C@H]1CCS(=O)(=O)C1	47633279	YQFBSTGUILNMRJ-KYHHOPLUSA-N	276.358	-0.224	0	40	CBAB	
CNC(=O)C1CCN([C@H](C)C(=O)NC(N)=O)CC1	58343711	CAKUGRXBMVSUSV-SSDOTTSWSA-N	256.306	-0.972	0	40	CBAB	
CCOC(CNC(=O)c1c[nH]c(=O)n(C)c1=O)OCC	70631619	SWNXFUHDARUYLY-UHFFFAOYSA-N	285.300	-0.798	0	40	CBAB	
C[C@H](C(=O)N1CCOC[C@@H]1C(=O)O)n1cncn1	88375418	IDHPRKJFHGGJEN-HTQZYQBOSA-N	254.246	-0.849	0	40	CBAB	
O=C1CC[C@H](NC(=O)[C@@H]2COc3ccccc3O2)C(=O)N1	89752774	MQBGPFWCSPZCCG-KWQFWETISA-N	290.275	-0.252	0	40	CBAB	
CN1CCN(CC(=O)NC[C@H]2CCCS2)CC1=O	95942160	XKJDIFZJSPLAGJ-SNVBAGLBSA-N	271.386	-0.228	0	40	CBAB	
CCOc1cc(CNC(=O)C[C@H]2NC(=O)NC2=O)ccn1	97742935	FUFWOESZWXRJCT-SECBINFHSA-N	292.295	-0.305	0	40	CBAB	
C[C@@H]1CN(CC(=O)N[C@H]2CCCCNC2=O)CCO1	106058166	DSTPONJALFRWSI-MNOVXSKESA-N	269.345	-0.508	0	40	CBAB	
O=C(c1cnccn1)N1CCC(N2C(=O)CNC2=O)CC1	253400857	MBKDJPWMNZRFTK-UHFFFAOYSA-N	289.295	-0.367	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)CCn2nccc2C)[C@@H]1O	643585248	ZFMIAZUCOZCBRH-BZPMIXESSA-N	297.355	-0.280	0	40	CBAB	
CCN(CC)CCCN[C@@H]1CS(=O)(=O)C[C@@H]1O	4129604	JAEFETPFAVEXLA-MNOVXSKESA-N	264.391	-0.534	0	40	CBAB	
COCCNCC(=O)Nc1cccc(S(N)(=O)=O)c1	6537547	WLBNMQXXUVRUMT-UHFFFAOYSA-N	287.341	-0.492	0	40	CBAB	
O=C(O)CN(CC(=O)O)C(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O	6691908	ZYAKWTNQXTXTBY-KYAGDKKUSA-N	297.263	-0.493	0	40	CBAB	
CC(=O)OCCN(CCOC(C)=O)CCOC(C)=O	31302728	DJYQGDNOPVHONN-UHFFFAOYSA-N	275.301	-0.022	0	40	CBAB	
Cc1n[nH]c(C)c1S(=O)(=O)N(C)CC(=O)NC1CC1	35149030	FBJQXONHLFXXSM-UHFFFAOYSA-N	286.357	-0.074	0	40	CBAB	
N[C@@H](Cc1ccccc1)C(=O)N1CCN(CCO)CC1	35609643	KLPQYVVLHNUHPX-AWEZNQCLSA-N	277.368	-0.307	0	40	CBAB	
OC[C@@H]1O[C@H](c2ccccc2)O[C@H]([C@H](O)CO)[C@@H]1O	35994579	UZTHQPNUYCELPZ-MLGHIDQZSA-N	270.281	-0.824	0	40	CBAB	
CC(C)(C)OC(=O)N1CCN2C(=O)C(=O)NC[C@@H]2C1	75104840	TYBJHKVZZXZMLQ-MRVPVSSYSA-N	269.301	-0.436	0	40	CBAB	in-vitro
Cc1nc(S(=O)(=O)N2CCN[C@H](C)C2)cn1C	88059699	XRABIMBRIRKBHS-MRVPVSSYSA-N	258.347	-0.289	0	40	CBAB	
CNC(=O)[C@@H]1CNCCN1C(=O)Cc1ccc(F)cc1	89084556	AGVOKFKBRGMNKF-LBPRGKRZSA-N	279.315	-0.085	0	40	CBAB	
CCS(=O)(=O)C1CN(S(=O)(=O)c2cnn(C)c2)C1	225747430	NUMGSUNQNFHEOY-UHFFFAOYSA-N	293.370	-0.772	0	40	CBAB	
Cc1cnc(CNC(=O)[C@H]2C[C@]3(CNCCO3)CO2)nc1	2056226128	KXISMMDHJXVWDN-RISCZKNCSA-N	292.339	-0.451	0	40	CBAB	
O[C@@H]1COC[C@@H]1N1CCN(c2ccncn2)CC1	2087121000	YILGTLLHZOSBLD-WDEREUQCSA-N	250.302	-0.642	0	40	CBAB	
O=C(O)Cn1ccc2nc(N3CCOCC3)ncc2c1=O	20153814	DPVMFTAFZXGYFO-UHFFFAOYSA-N	290.279	-0.287	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1C[C@H](C)O[C@H](C)C1	44893420	XEPHOBCAMPQQCE-DTORHVGOSA-N	295.339	-0.060	0	40	CBAB	
CCNC(=O)CNC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1	58157538	BSDWXAPVHXWMGL-LLVKDONJSA-N	281.356	-0.113	0	40	CBAB	
Cc1cc(NC(=O)CN)n([C@@H]2CCS(=O)(=O)C2)n1	72220453	KIVPTAVQMFYXAK-MRVPVSSYSA-N	272.330	-0.552	0	40	CBAB	
CC(C)=CC(=O)N1CCN(CC(=O)N2CCOCC2)CC1	72273607	MTXSLYHPMCKGIQ-UHFFFAOYSA-N	295.383	-0.044	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2ccc(F)cc2)[C@@H](C(N)=O)C1	72350929	BHFJQTMDYVUFND-GFCCVEGCSA-N	293.298	-0.016	0	40	CBAB	
CNC(=O)[C@H]1C[C@@H]2CN(c3ncc(F)cn3)C[C@H]1O2	96100676	RHQIDIMRMDMHQX-KXUCPTDWSA-N	266.276	-0.045	0	40	CBAB	
CN(C)C[C@@H]1CO[C@@H]2CN(S(=O)(=O)N(C)C)C[C@@H]21	248014693	QAVZMHJAKINMOY-GMTAPVOTSA-N	277.390	-0.699	0	40	CBAB	
Cc1csc2ncn(CC(=O)NCC(=O)O)c(=O)c12	574632289	RYUZQFQZKHBGJI-UHFFFAOYSA-N	281.293	-0.033	0	40	CBAB	
CNC(=O)C[C@]1(O)COCCN(CC2CCOCC2)C1	585278743	FQUDJWASZGCOHJ-CQSZACIVSA-N	286.372	-0.388	0	40	CBAB	
CO[C@H]1CN(C(=O)c2cncnc2C)C[C@H]1CC(N)=O	585279559	ZZZQGHMINZDGSK-KOLCDFICSA-N	278.312	-0.253	0	40	CBAB	
CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)[C@H]3[C@H]4COC[C@H]43)C[C@H]2O1	1565543295	FYJMUJFJUGZJJB-RGEHDMMSSA-N	294.351	-0.369	0	40	CBAB	
CCOCCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1	2712789	OEZHHXISYDPCAE-UHFFFAOYSA-N	255.274	-0.852	0	40	CBAB	
CC1=C(S(=O)(=O)N2CCOCC2)CS(=O)(=O)C1	3019141	UFGDFKKAHHPAOU-UHFFFAOYSA-N	281.355	-0.649	0	40	CBAB	
O=C(CSc1ncccn1)N[C@@H]1CCS(=O)(=O)C1	3530890	UVPJYLYAHOOUHF-MRVPVSSYSA-N	287.366	-0.128	0	40	CBAB	
OC[C@@H]1O[C@H](n2ccc3c(Cl)ncnc32)[C@@H](O)[C@@H]1O	4775776	BFDDOTZWMOKUCD-PJFCORBGSA-N	285.687	-0.304	0	40	CBAB	
CN(CCO)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2	19586126	MUMGOMWELYKSGD-UHFFFAOYSA-N	286.309	-0.370	0	40	CBAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccco1)NC(=O)N2	20732247	XDQNUAJIDRWQKO-MRVPVSSYSA-N	276.252	-0.099	0	40	CBAB	
Nc1nccc2c1ncn2[C@H]1C=C(CO)[C@@H](O)[C@@H]1O	29241818	OMKHWTRUYNAGFG-JMJZKYOTSA-N	262.269	-0.791	0	40	CBAB	
C[C@@H](CNC(=O)Cn1cnnn1)N1CCC[C@@H](C)C1	40534649	NRANIJLWVQIANJ-MNOVXSKESA-N	266.349	-0.090	0	40	CBAB	
O=C(Cn1cnnn1)Nc1cc(N2CCCC2)ncn1	77198290	ZKTIWPNRRRDTJC-UHFFFAOYSA-N	274.288	-0.298	0	40	CBAB	
CCCn1nc(C(=O)N[C@H]2CCC(=O)NC2=O)ccc1=O	89755700	GHZMUURKWCKEOP-QMMMGPOBSA-N	292.295	-0.812	0	40	CBAB	
CO[C@@]1(CNC(=O)CN2C(=O)CCC2=O)CCSC1	96097544	UUIRXJRYCGMEMB-GFCCVEGCSA-N	286.353	-0.226	0	40	CBAB	
CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)NCC(N)=O)C(=O)C2	104815116	NDGUGRDWFMXYBX-PELKAZGASA-N	288.369	-0.214	0	40	CBAB	
CCn1ccc(C(=O)NCc2nnc3c(O)nccn23)n1	253406217	UJDCRQMYUSJVMB-UHFFFAOYSA-N	287.283	-0.024	0	40	CBAB	
CN(C)C[C@@]1(O)CCN(S(=O)(=O)N2CCCC2)C1	257313724	UTVDAIFYCNUBBG-NSHDSACASA-N	277.390	-0.675	0	40	CBAB	
O=C(O)COCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	575617698	GEKUBCMUEUNZIQ-JTQLQIEISA-N	281.264	-0.100	0	40	CBAB	
C=C1C=C(N)C=CN1c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1	517453	LZNFKXOLDQZRGU-UHFFFAOYSA-N	286.295	-0.350	0	40	CBAB	
Cc1cc2nnn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C	4887644	WNWDJCXRQUOXOU-UMSGYPCISA-N	279.296	-0.340	0	40	CBAB	
CNC(=O)NC(=O)CSc1nnnn1C1CC1	12990300	LNMDCBCYEDUFIU-UHFFFAOYSA-N	256.291	-0.444	0	40	CBAB	
O=C1N[C@H](Cc2ccccc2)C(=O)N2C[C@H](O)C[C@H]12	13416033	PYQJYHACQOBZLF-IJLUTSLNSA-N	260.293	-0.311	0	40	CBAB	biogenic
O=C([C@H]1C[C@H](O)CN1)N1CCN(c2nccs2)CC1	20434204	XSFHBXBIESIRBS-VHSXEESVSA-N	282.369	-0.486	0	40	CBAB	
C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)NCc1ccccc1	26532250	ZUWOMWSSQBDDJG-QMMMGPOBSA-N	289.295	-0.425	0	40	CBAB	
COc1cccc(OC[C@@H](O)CN2C(=O)CNC2=O)c1	28297033	BLDGTXBACHBVRT-VIFPVBQESA-N	280.280	-0.013	0	40	CBAB	
O=S(=O)(Cc1ccccc1)N(CCO)CCO	40751845	SXKYANNECXFDFM-UHFFFAOYSA-N	259.327	-0.197	0	40	CBAB	
COc1ccncc1S(=O)(=O)N1CCNCC1	72210655	ZYBNPBRVHVGYLE-UHFFFAOYSA-N	257.315	-0.316	0	40	CBAB	
COC(=O)CS(=O)(=O)CC(=O)OC(C)(C)C	72329923	NIZGEPBNOSOZFS-UHFFFAOYSA-N	252.288	-0.084	0	40	CBAB	
O=C(CO)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	95451404	LGPNZAADPJKJAY-UHFFFAOYSA-N	298.364	-0.347	0	40	CBAB	
CC(=O)NC[C@@H]1CC[C@H](CC(=O)O)N1S(C)(=O)=O	205675068	AZSNMUUUBCXBNI-BDAKNGLRSA-N	278.330	-0.610	0	40	CBAB	
C[C@]1(C(=O)NC2CC2)CN(S(C)(=O)=O)CCO1	205686538	BQBDFGHOWLYIGB-SNVBAGLBSA-N	262.331	-0.685	0	40	CBAB	
CN(C)C[C@]1(O)CCCN(C(=O)c2ccc(=O)[nH]n2)CC1	257232042	GJEXVRFKZSJPEY-AWEZNQCLSA-N	294.355	-0.311	0	40	CBAB	
CC(C)NC(=O)[C@H]1CCc2c(C(=O)NCCO)ncn2C1	2055714814	SHZFEBDOIQTLAH-JTQLQIEISA-N	294.355	-0.308	0	40	CBAB	
NCCNCCNCCNC(=O)c1cccc([N+](=O)[O-])c1	4553245	TYMHAQPYKHXSCW-UHFFFAOYSA-N	295.343	-0.538	0	40	CBAB	
Cn1c(=O)c2c(nc(OC[C@@H]3CCCO3)n2C)n(C)c1=O	4878338	TXZUJEILOMLKDJ-QMMMGPOBSA-N	294.311	-0.472	0	40	CBAB	
CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](C)O	4911639	CXSOKNWCTGHLRZ-LURJTMIESA-N	267.289	-0.764	0	40	CBAB	
CCO[C@H]1O[C@@H]([C@@H]2COC(=S)O2)[C@@H](O)[C@@H]1O	4933640	JTOXXBOMOXTNLX-WXUMCUSRSA-N	250.272	-0.830	0	40	CBAB	
COc1nc(=O)c(C)cn1[C@H]1C[C@H](O)[C@@H](CO)O1	6069532	OVADECQWSOWNFN-DJLDLDEBSA-N	256.258	-0.799	0	40	CBAB	
CC(C)OCc1ccc(C(=O)NC(C(N)=O)C(N)=O)cc1	12752784	WKQJLXIOCFDSMW-UHFFFAOYSA-N	293.323	-0.319	0	40	CBAB	
CCOC(=O)C(=O)N1CCN(S(=O)(=O)C2CC2)CC1	42383971	TYOLAYHTAUBCPC-UHFFFAOYSA-N	290.341	-0.814	0	40	CBAB	
CN1C(=O)c2ccc(N3C[C@H](C(N)=O)CC3=O)cc2C1=O	45958508	BKYMJNIXNKTJAS-SSDOTTSWSA-N	287.275	-0.249	0	40	CBAB	
CC(C)(O)CN1CCN(C(=O)CCN2CCCC2=O)CC1	69897374	VTINENKZBGLOIA-UHFFFAOYSA-N	297.399	-0.086	0	40	CBAB	
COC[C@@](C)(CCO)NCC(=O)NC(=O)NC1CC1	75106354	MNGPOLZXQCMZKJ-GFCCVEGCSA-N	273.333	-0.648	0	40	CBAB	
COCCN1CCO[C@@H]2[C@@H]1CC[C@H]2OCC(=O)N(C)C	96041577	ZYNNLBCOQHFJLH-OUCADQQQSA-N	286.372	-0.031	0	40	CBAB	
Cc1cncn(CCNS(=O)(=O)c2cccnc2)c1=O	96119202	XTCLZLNMEMAHDI-UHFFFAOYSA-N	294.336	-0.075	0	40	CBAB	
Cc1nn(C)c(C)c1S(=O)(=O)CCN1CCNCC1	96524240	LSMIYMINFOXZAY-UHFFFAOYSA-N	286.401	-0.284	0	40	CBAB	
O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nn1cnnc1	100114660	RFVYVVGCUZGSPT-RKDXNWHRSA-N	277.284	-0.477	0	40	CBAB	
NC(=O)CC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	100367583	FHBPKFKTFKDXTK-MZFCOBPBSA-N	294.307	-0.264	0	40	CBAB	
CCC(=O)OC[C@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@@H]1O	104215200	LDGRMZBZTVVOOZ-WRSRJMLGSA-N	299.279	-0.874	0	40	CBAB	
CCOCCCNC(=O)C(=O)NCCCCCO	408707009	HRELTECVEJMBFB-UHFFFAOYSA-N	260.334	-0.192	0	40	CBAB	
CC(=O)NC1=NN(C(C)=O)[C@@]2(NC(=O)CS2)S1	1236725	RSNINXSQNRJXBO-MRVPVSSYSA-N	274.327	-0.537	0	40	CBAB	
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12	1854776	ZSKVGTPCRGIANV-OOZYFLPDSA-N	299.352	-0.176	0	40	CBAB	
NC(=O)CN1C(=O)C(=O)N(Cc2ccc(F)cc2)C1=O	2243914	PAJSHHXSSDJZIL-UHFFFAOYSA-N	279.227	-0.398	0	40	CBAB	
COC(=O)CNC(=O)[C@H](CCSC)NC(C)=O	4902334	AZLAXWRZVKQBEA-QMMMGPOBSA-N	262.331	-0.467	0	40	CBAB	
Cc1cc2[nH]c(=O)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C	5066595	HDHILHFVIVDQCB-UMSGYPCISA-N	294.307	-0.442	0	40	CBAB	
c1cnc(N2CCN(c3ccc4nnnn4n3)CC2)nc1	40477683	XDBHSYWGXCSTDP-UHFFFAOYSA-N	283.299	-0.364	0	40	CBAB	
Cn1c(=O)c2c(ncn2Cc2ccncc2)n(C)c1=O	48303777	GNRFMHISTOTHNG-UHFFFAOYSA-N	271.280	-0.123	0	40	CBAB	
C[C@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O	62717784	QCEZXAULONJKOT-VIFPVBQESA-N	266.301	-0.124	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2cocn2)Cc2ccnn21	247951970	MLPAYDQSFKOUON-SNVBAGLBSA-N	275.268	-0.186	0	40	CBAB	
CCN(C(=O)CCn1cccc1)[C@@H]1COC[C@@H](O)[C@H]1O	585286726	OQBRVHICYVKBPQ-BZPMIXESSA-N	282.340	-0.153	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2cncc(C)n2)[C@@H]1O	643585404	HIJPUKLKMLTESK-JLLWLGSASA-N	281.312	-0.463	0	40	CBAB	
NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C[C@H]1O	3590982	WUGWUQVMPOHXKQ-VQVTYTSYSA-N	250.262	-0.984	0	40	CBAB	in-vitro
Cc1cn2c(nc3c2c(=O)n(CCCO)c(=O)n3C)o1	6660313	NCQKJUJPVSUEOF-UHFFFAOYSA-N	278.268	-0.368	0	40	CBAB	
CCOC(=O)Cn1nnnc1CN1CCSCC1	19530572	GEOPRSXCCCUMFS-UHFFFAOYSA-N	271.346	-0.215	0	40	CBAB	
CC[C@@H](NC(=O)[C@H]1CCCCN1S(C)(=O)=O)C(=O)O	35409466	VPDJIBPCBZIIRW-RKDXNWHRSA-N	292.357	-0.220	0	40	CBAB	
CN(CC(=O)NC[C@@H]1Cc2ccccc2O1)S(C)(=O)=O	46277583	HJOIRBDQVOPEPY-NSHDSACASA-N	298.364	-0.002	0	40	CBAB	
C[C@H]1CN(CC(=O)NCC(C)(C)N2CCOCC2)CCO1	54172334	SQZJQXQZCVBLSS-ZDUSSCGKSA-N	299.415	-0.066	0	40	CBAB	
Cc1n[nH]c(NC(=O)Cn2ccc(=O)n(C)c2=O)c1C	69531294	UGFAEIYDOVYKOZ-UHFFFAOYSA-N	277.284	-0.474	0	40	CBAB	
O=C1C[C@@H](NC(=O)c2cnn(-c3ccccc3)n2)CN1	75158201	MDAKGCJDTNIJNO-SECBINFHSA-N	271.280	-0.114	0	40	CBAB	
CC[C@@H](C)C(=O)N[C@H](C)C(=O)N1CCS(=O)(=O)CC1	78453655	AQPBHMVNWWZERI-NXEZZACHSA-N	290.385	-0.206	0	40	CBAB	
NS(=O)(=O)c1cccnc1N1CCC[C@@H](O)C1	78674396	QUUMPADDCAGIKU-MRVPVSSYSA-N	257.315	-0.310	0	40	CBAB	
CN(CC(=O)NC1CC1)c1ncnc2c1cnn2CCO	97200163	HHSXLCPQLMTJQN-UHFFFAOYSA-N	290.327	-0.467	0	40	CBAB	
COCCCN1C(=O)[C@H](CCC(=O)O)NC1=S	225783153	QRHNNFMAIRYTEE-ZETCQYMHSA-N	260.315	-0.027	0	40	CBAB	
CCN(CC)[C@@H]1CN(C(=O)c2ncn(C)n2)[C@@H]2COC[C@H]12	585108179	MRHWWBGLUGIITJ-IJLUTSLNSA-N	293.371	-0.004	0	40	CBAB	
N[C@@H](Cc1ccccc1C[C@H](N)C(=O)O)C(=O)O	2111574	PKBDZWBCXCQRQC-UWVGGRQHSA-N	252.270	-0.405	0	40	CBAB	biogenic
CC(=O)O[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	14687148	BGAWRLZKVIFLKK-CHWFTXMASA-N	276.241	-0.870	0	40	CBAB	
Cc1cc2c(cc1NS(C)(=O)=O)n(C)c(=O)c(=O)n2C	15733662	ZERCYEBAHBSCAJ-UHFFFAOYSA-N	297.336	-0.083	0	40	CBAB	
O=C1CCNC(=O)N1CN1CCN(c2ncccn2)CC1	23624114	VAZLYXFCHHOTPI-UHFFFAOYSA-N	290.327	-0.502	0	40	CBAB	
CCOC(=O)C1CCN(C(=O)Cn2cnnn2)CC1	32611409	RGRTZRFZCZCDEN-UHFFFAOYSA-N	267.289	-0.525	0	40	CBAB	
CCN(CC(=O)NCCO)S(=O)(=O)c1ccccc1	39985144	KOWXFVDAZUQICU-UHFFFAOYSA-N	286.353	-0.194	0	40	CBAB	
Cc1nn(C)c(C)c1NC(=O)C(=O)NCCCO	40284768	NZEHBWMDIKDBHW-UHFFFAOYSA-N	254.290	-0.526	0	40	CBAB	
C[C@H](C(N)=O)S(=O)(=O)Cc1nc(C2CC2)no1	40528724	BNORQNNPTJVTOU-RXMQYKEDSA-N	259.287	-0.264	0	40	CBAB	
CCN(CC)C(=O)CN(C)c1nc2[nH]ncc2c(=O)[nH]1	97097185	BPWMLELOFJQYTR-UHFFFAOYSA-N	278.316	-0.049	0	40	CBAB	
Cn1nc(C(=O)N[C@@H]2CC[C@@H]3OCCO[C@@H]3C2)ccc1=O	245174026	YGWXDVNLVXMWRX-ADEWGFFLSA-N	293.323	-0.153	0	40	CBAB	
COC(CNC(=O)c1cc(N2CCOCC2)ncn1)OC	253405654	SYMZPKMCFHSCJR-UHFFFAOYSA-N	296.327	-0.338	0	40	CBAB	
O=C(C1CCOCC1)N1CC[C@](O)(CN2CCOCC2)C1	257275833	NRCTWKWPVLMQCL-HNNXBMFYSA-N	298.383	-0.291	0	40	CBAB	
CC(=O)NC[C@]1(O)CCN(C(=O)c2cccn2C)C[C@H]1O	257294417	QUAQAYDSUJZXJN-TZMCWYRMSA-N	295.339	-0.901	0	40	CBAB	
Cc1noc(C)c1CCC(=O)N(C)[C@@H]1COC[C@@H](O)[C@H]1O	585285261	ARIOPAMQJJALKG-BZPMIXESSA-N	298.339	-0.197	0	40	CBAB	
O=C(O)[C@@]12C(=O)NC(=O)[C@@]1(C(=O)O)C21CCCCC1	1627191	OPTGTJBGZGBSKV-VXGBXAGGSA-N	267.237	-0.251	0	40	CBAB	
NS(=O)(=O)c1cc2c(cc1Cl)C(=O)NC2=O	2038342	BSWMHSXPIVWLJR-UHFFFAOYSA-N	260.658	-0.129	0	40	CBAB	
Cc1ccccc1-c1nnn(CC(=O)NC(N)=O)n1	4762986	JULKFVQISAMJEG-UHFFFAOYSA-N	260.257	-0.157	0	40	CBAB	
Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1	36885547	FVGWHAMUXQODBH-UHFFFAOYSA-N	273.314	-0.095	0	40	CBAB	
Cc1nn(C)c(C)c1NC(=O)C(=O)NCCOCCO	40286106	SVWIMUXAMDGWCK-UHFFFAOYSA-N	284.316	-0.899	0	40	CBAB	
O=C(CN1CCOCC1)N1CCN(c2ncccn2)CC1	40466032	ZVEIUSMZKZOPSO-UHFFFAOYSA-N	291.355	-0.543	0	40	CBAB	
O=C(C[C@@H]1NC(=O)NC1=O)NC[C@H]1Cc2ccccc2O1	42727170	KAZMFCCVXKAMBH-ZJUUUORDSA-N	289.291	-0.296	0	40	CBAB	
C[C@H](NC(=O)NCCN1CCOCC1)c1nncn1C	65565426	YQCMXCVJUJMEQL-JTQLQIEISA-N	282.348	-0.493	0	40	CBAB	
COC[C@H](O)CNC1=NS(=O)(=O)c2ccccc21	71271520	NUFQZKNOXPYDJP-MRVPVSSYSA-N	270.310	-0.268	0	40	CBAB	
O=C(c1ccc(=O)[nH]c1)N1CCN2C(=O)NC[C@H]2C1	91756896	IQQUTOWUDBZODD-VIFPVBQESA-N	262.269	-0.776	0	40	CBAB	
CN(C)C(=O)c1n[nH]c2c1CN(S(C)(=O)=O)C2	96066698	HMEVANOSSUWHHC-UHFFFAOYSA-N	258.303	-0.613	0	40	CBAB	
Cn1cc(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)cn1	96250910	PDWVIHVYRURLNL-MNOVXSKESA-N	270.358	-0.504	0	40	CBAB	
CCO[C@@H]1C[C@H](O)C12CCN(CC(=O)NC)CC2	96421803	NCWQYTOYBOHXGU-WDEREUQCSA-N	256.346	-0.016	0	40	CBAB	
CS(=O)(=O)CCN1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	104155989	NXBQBKINRILDNX-JBDRJPRFSA-N	273.310	-0.807	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)CN	242722945	XZENJZYTTXWSKX-HBNTYKKESA-N	258.318	-0.008	0	40	CBAB	
CN1CCN(CC(=O)N2CCCCC2)C[C@H](C(N)=O)C1	257316769	VGYLLGLEYMVTMZ-GFCCVEGCSA-N	282.388	-0.652	0	40	CBAB	
CC(=O)OCCn1c(O)nc(=O)c2nsnc21	1470797	XNIQCJLZBHZVDS-UHFFFAOYSA-N	256.243	-0.483	0	40	CBAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)O[C@H]1CCOC1=O	6149680	HZFRMYPVDFMFJJ-QMMMGPOBSA-N	296.279	-0.290	0	40	CBAB	
Cc1ccccc1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O	35643607	UPSZSICMSBXXRN-CJJWORHMSA-N	284.264	-0.734	0	40	CBAB	
NCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	39935771	BNCJEZWKLUBUBB-WCABBAIRSA-N	286.401	-0.213	0	40	CBAB	
C[C@@H](C(=O)NC[C@@H](C)N1CCOCC1)n1cncn1	46268411	CLIQOJRNZXPHDM-MNOVXSKESA-N	267.333	-0.324	0	40	CBAB	
CC(=O)N1CCCN(C(=O)Cn2cccn2)CC1	65417154	SNUVBHZJUTVNQP-UHFFFAOYSA-N	250.302	-0.036	0	40	CBAB	
CC(=O)NCCNC(=O)CN[C@H](C)[C@@H](C)n1cccn1	72269738	DOCITLZZJGZEGO-GHMZBOCLSA-N	281.360	-0.326	0	40	CBAB	
COCCNC(=O)N[C@H]1CCN(c2cnn(C)c2)C1	96410705	ATGDSGMVWPUBFO-JTQLQIEISA-N	267.333	-0.056	0	40	CBAB	
CCOC(=O)NCCCN[C@H]1CCS(=O)(=O)C1	217388462	IPIQWJPMIURVST-VIFPVBQESA-N	264.347	-0.101	0	40	CBAB	
CS(=O)(=O)N1Cc2cncn2[C@@H](CNC(=O)C2CC2)C1	247515650	JTJHFBCUSLRCNS-NSHDSACASA-N	298.368	-0.274	0	40	CBAB	
CCn1nccc1C(=O)NCc1nnc2c(O)nccn12	253406937	VHCBNTUHMWXKIL-UHFFFAOYSA-N	287.283	-0.024	0	40	CBAB	
C[C@@H]1NCCN(C(=O)NC[C@@H]2CNCCCO2)[C@H]1C	333490473	DFEMGRQAMUUCNL-SRVKXCTJSA-N	270.377	-0.243	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2ccccn2)[C@@H]1O	585286023	HTWVJXSGGRFJFS-JLLWLGSASA-N	266.297	-0.166	0	40	CBAB	
O=C1NCCC[C@@H]1N1CCO[C@@H](C(=O)NC2CC2)C1	1889070548	UDZMIJDQNRFYIH-WDEREUQCSA-N	267.329	-0.756	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](O)CO1	4823965	NCOXWUCHLQRZJI-QYNIQEEDSA-N	251.246	-0.951	0	40	CBAB	
CC(=O)Nn1ccc2nc(N3CCOCC3)ncc2c1=O	12322062	TWBIEBXEFQWTDR-UHFFFAOYSA-N	289.295	-0.282	0	40	CBAB	
CCOC(=O)N1CCN(C(=O)C2=NN(C)C(=O)CC2)CC1	21894681	IJYDRCJASOMOFF-UHFFFAOYSA-N	296.327	-0.105	0	40	CBAB	
NC(=O)C(NC(=O)c1ccccc1Cl)C(N)=O	23388119	KNFQFOBLWFQEQB-UHFFFAOYSA-N	255.661	-0.591	0	40	CBAB	
NC(=O)COc1ccc(/C=C2\NC(=S)NC2=O)cc1	26532658	ZQXFXIIFXTTXIC-UITAMQMPSA-N	277.305	-0.104	0	40	CBAB	
NC(=O)NC(=O)CCN1CCN(C(=O)c2ccoc2)CC1	27583630	QVPHAIHNAKAVAG-UHFFFAOYSA-N	294.311	-0.378	0	40	CBAB	
CCn1nccc1C(=O)N[C@@H]1CCS(=O)(=O)C1	27938650	XSVHJCRALZUUNG-MRVPVSSYSA-N	257.315	-0.180	0	40	CBAB	
CCC[C@H](NC(=O)CN1CSCC1=O)C(=O)O	36836669	FCKHENQCUWPADA-ZETCQYMHSA-N	260.315	-0.111	0	40	CBAB	
COC(=O)[C@@H](CO)NC(=O)c1ccnc(Cl)c1	37978784	GDWSWJDERKLYJK-SSDOTTSWSA-N	258.661	-0.001	0	40	CBAB	
Cn1c(CNCCn2cccn2)cc(=O)n(C)c1=O	49076604	RIWUNSFYSWEQHI-UHFFFAOYSA-N	263.301	-0.930	0	40	CBAB	
CCOC(=O)CNC(=O)CN1CC(c2nc(C)no2)C1	49482604	UREMLGGGUPOMJL-UHFFFAOYSA-N	282.300	-0.543	0	40	CBAB	
COCCn1nc(C(=O)N2CCN(C)CC2)ccc1=O	52586677	RLZZCPFRTZSGHO-UHFFFAOYSA-N	280.328	-0.723	0	40	CBAB	
CCC[C@@H]1NC(=O)N(CC(=O)N2CCO[C@@H](C)C2)C1=O	54192916	DYIIFQGIJBVPQJ-UWVGGRQHSA-N	283.328	-0.046	0	40	CBAB	
C[C@]1(c2ccsc2)NC(=O)N(CC(=O)NC(N)=O)C1=O	58171483	KJWBBIJBJNYBTN-LLVKDONJSA-N	296.308	-0.290	0	40	CBAB	
CN1CCOc2ccc(S(=O)(=O)Nc3nnn[nH]3)cc21	71446872	AAQDOPODDXAYDL-UHFFFAOYSA-N	296.312	-0.171	0	40	CBAB	
CN1CC2(CCN(C(=O)c3ccnnc3)CC2)OCC1=O	96070201	KJJZDTMFVSAXLN-UHFFFAOYSA-N	290.323	-0.060	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(CN)CO	218132469	RMOFMFALAKCNGT-RWMBFGLXSA-N	299.348	-0.137	0	40	CBAB	
Cc1ncc(C(=O)N2[C@H](CN)CC[C@@H]2CC(N)=O)c(C)n1	257294457	QUGUWLAJCLECKI-MNOVXSKESA-N	291.355	-0.099	0	40	CBAB	
CS(=O)(=O)N1CC[C@@H]2CN(C(=O)C3(F)CC3)C[C@@H]21	1565544674	QJKLANHLYNRCBV-BDAKNGLRSA-N	276.333	-0.019	0	40	CBAB	
CN1C[C@@]2(COCC1=O)CN(C(=O)CC1CC1)CCO2	2037983947	LPBKTOFZKSAECY-AWEZNQCLSA-N	282.340	-0.127	0	40	CBAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)CN(C)C)C1	2055772208	HVEPRCPQOBZAFP-CQSZACIVSA-N	293.371	-0.492	0	40	CBAB	
CCN1CCN(c2ncnc3c2n(C)c(=O)n3C)CC1	2086929641	ZHNTVLAXQZNPIB-UHFFFAOYSA-N	276.344	-0.191	0	40	CBAB	
COCCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C	4504437	AUYHCEUIDCPWOU-UHFFFAOYSA-N	299.352	-0.198	0	40	CBAB	
CO[C@H]1O[C@H](CO)[C@H](N(C)C(=O)C(F)(F)F)[C@H]1O	5081296	GSWFUCCVGPWZMQ-UCROKIRRSA-N	273.207	-0.900	0	40	CBAB	
O=C1NC2=C(C(=O)NNC2)[C@H](c2cccs2)N1	5937327	FTTMNFDBNDAUKB-QMMMGPOBSA-N	250.283	-0.010	0	40	CBAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@@H](CO)C(=O)O	9577104	KLGOYNFYMGQGOG-JTQLQIEISA-N	291.263	-0.973	0	40	CBAB	
CCN1CCC(NC(=O)CN2CCN(CCO)CC2)CC1	22943646	LEUDEHLNQIFHIK-UHFFFAOYSA-N	298.431	-0.803	0	40	CBAB	
CNC(=O)NC(=O)CCN1C(=O)N[C@H](C(C)C)C1=O	28988690	YROHLKCUKVPZNP-MRVPVSSYSA-N	270.289	-0.592	0	40	CBAB	
COC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@H](C)N(C)[C@H]1C	31689293	WLQFHSNVPVXSLV-RBXMUDONSA-N	257.286	-0.144	0	40	CBAB	
C[C@H]1CCCN(CCCNC(=O)Cn2cnnn2)C1	46961172	UVBVEUZWCFDBJV-NSHDSACASA-N	266.349	-0.089	0	40	CBAB	
C[C@@H]1CN(Cc2nc3c(cnn3C)c(=O)[nH]2)CCO1	54417964	ZIAGXSIXCAKCGL-MRVPVSSYSA-N	263.301	-0.123	0	40	CBAB	
NS(=O)(=O)N1CCC(C(=O)NCc2ccco2)CC1	65621716	GBHPWDIEHUJLSW-UHFFFAOYSA-N	287.341	-0.189	0	40	CBAB	
CC1CCN(C[C@H](O)CN2CCN(CCO)CC2)CC1	66475421	IKQDDPVHYCKELL-HNNXBMFYSA-N	285.432	-0.311	0	40	CBAB	
CN(C)S(=O)(=O)CCCN[C@@H]1CCc2ncnn2C1	69630841	WORXDBMONVIVLS-SNVBAGLBSA-N	287.389	-0.536	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)[C@@H](C)N2CCOCC2)CC1	69901535	OYCWNEZJLROYLH-KGLIPLIRSA-N	299.415	-0.378	0	40	CBAB	
Cc1ccccc1NC(=O)C(=O)NC[C@@H](O)CN(C)C	71793085	LHIOPZXWHDVPKV-LLVKDONJSA-N	279.340	-0.028	0	40	CBAB	
CNC(=O)c1ccc([C@H]2CN(S(C)(=O)=O)CCO2)nc1	72380863	ATVSAVWFXNXFNJ-LLVKDONJSA-N	299.352	-0.226	0	40	CBAB	
CS(=O)(=O)NCC(=O)N1CCC[C@H](c2cnccn2)C1	72386057	ZRHBGBYBOPKDNH-JTQLQIEISA-N	298.368	-0.268	0	40	CBAB	
O=C1CCSC[C@@H](C(=O)N[C@@H]2CCSC2=O)N1	75171402	RUOPEQFIEKJMFW-RQJHMYQMSA-N	274.367	-0.244	0	40	CBAB	
CCCn1nnnc1CN1CCN([C@@H](CC)CO)CC1	75958182	QINCTWYSBSWCFX-LBPRGKRZSA-N	282.392	-0.028	0	40	CBAB	
CN1C[C@H]2CN(C(=O)c3cnccn3)CCN2C1=O	85436083	CDLYSUVFWGXCTF-VIFPVBQESA-N	261.285	-0.332	0	40	CBAB	biogenic,in-vitro
Cn1nccc1/C=C/C(=O)N1CCOC[C@@H]1C(=O)O	88375908	NAJZCKKHMLTGJP-VMZHVLLKSA-N	265.269	-0.255	0	40	CBAB	
CCOC(=O)COc1nc(N(C)C)nc(N(C)C)n1	341207	AEIIZVYVZTYUIR-UHFFFAOYSA-N	269.305	-0.055	0	40	CBAB	
O=C1NC2(CCCCC2)C(=O)N1CCN(CCO)CCO	5063166	GEPKEWHXKVWBGY-UHFFFAOYSA-N	299.371	-0.472	0	40	CBAB	
CC(C)C[C@@H](N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O	5501044	XWOBNBRUDDUEEY-NXEZZACHSA-N	268.317	-0.105	0	40	CBAB	endogenous,in-man
O=C(O)C[C@H](NC[C@H](O)COc1ccccc1)C(=O)O	5604099	IYOBRPYAMVJOPX-ONGXEEELSA-N	283.280	-0.056	0	40	CBAB	
C[C@@H]1C[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C(=O)O1	12559208	CWDOUXVEBZLVPM-RNFRBKRXSA-N	278.268	-0.690	0	40	CBAB	
CC(=O)c1ccc(S(=O)(=O)N[C@H](CO)C(=O)O)cc1	20003366	IQSNRUSEFYZYGJ-SNVBAGLBSA-N	287.293	-0.387	0	40	CBAB	
CNC(=O)[C@H](C)NC(=O)CNC(=O)c1ccc(F)cc1	48748152	WWIGLHYHQBKJEA-QMMMGPOBSA-N	281.287	-0.194	0	40	CBAB	
O=C(CSc1nnc(O)[nH]c1=O)N1CCCC1	71405398	KDGIYQQRAVUHMW-UHFFFAOYSA-N	256.287	-0.415	0	40	CBAB	
CNC(=O)c1cnc(N2CCOCC2)nc1COC	72265525	FOSKWMXFYVSGOT-UHFFFAOYSA-N	266.301	-0.181	0	40	CBAB	
O=C(NCC[C@@H](O)C1CC1)C(=O)Nc1ccon1	77108185	AJBLJVCIDXYCPT-MRVPVSSYSA-N	253.258	-0.110	0	40	CBAB	
CC[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCS(=O)(=O)CC1	78453644	AQPBHMVNWWZERI-ZJUUUORDSA-N	290.385	-0.206	0	40	CBAB	
C[C@H]1CO[C@H](C)CN1CC(=O)N[C@H]1CCCCNC1=O	106074835	RPBOPNCPAYHIIF-TUAOUCFPSA-N	283.372	-0.120	0	40	CBAB	
Cc1ccc(NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	247990287	MCBMRIOXIOEJPX-QNWHQSFQSA-N	253.298	-0.112	0	40	CBAB	
O=C1CN(C2CN(c3ncnc4c3CCCC4)C2)CCN1	1165114737	FVMGYSRQZVMHDP-UHFFFAOYSA-N	287.367	-0.024	0	40	CBAB	
CN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)[C@@H]1[C@H]2COC[C@H]21	1565552935	DSKXECTYURYBCC-YXZBHFDYSA-N	250.298	-0.290	0	40	CBAB	
CC(C)c1nnc(SCC(=O)NC(N)=O)n1N	3331521	XMNSPQYGKSQIHX-UHFFFAOYSA-N	258.307	-0.598	0	40	CBAB	
OC[C@@H](O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O	4011935	KAUCUKASFLXURN-ZKKRXERASA-N	260.286	-0.499	0	40	CBAB	
C[C@H]1NC(=S)N(C2CCN(CC(N)=O)CC2)C1=O	12985552	POVJSIOGBODIPU-SSDOTTSWSA-N	270.358	-0.959	0	40	CBAB	
Cc1cc(O)cc(O)c1C(=O)OC[C@H](O)[C@H](O)CO	14609989	YTCVPMVUPQABQB-ZJUUUORDSA-N	272.253	-0.723	0	40	CBAB	biogenic,in-vitro
CN1CCN(c2ccnc(SCC(N)=O)n2)CC1	16189192	KWXJAZIFHCQJHZ-UHFFFAOYSA-N	267.358	-0.194	0	40	CBAB	
C[S@@](=O)CCNC(=O)c1cnc2ccccn2c1=O	19573837	GIKWQPVJRYQEOP-IBGZPJMESA-N	279.321	-0.197	0	40	CBAB	
CN(C)C[C@]1(O)CCN(S(=O)(=O)c2cn(C)cn2)C1	257241337	HXRXGNRKJWBWIB-LLVKDONJSA-N	288.373	-0.893	0	40	CBAB	
CC1CCN(C[C@@H]2OC[C@H](NS(C)(=O)=O)[C@H]2O)CC1	514288438	FMLRBUHKGUPXIL-SDDRHHMPSA-N	292.401	-0.604	0	40	CBAB	biogenic,in-vitro
CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(CC3CC3)C2)C1	514290429	ZHINILKIUFHKMB-UONOGXRCSA-N	279.384	-0.252	0	40	CBAB	biogenic,in-vitro
Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1CCC(=O)O	1556540	HDKXFTPLTJRHRP-UHFFFAOYSA-N	278.268	-0.647	0	40	CBAB	
CCOC(=O)NC(=O)CN1C(=O)C(=O)N(CC(C)C)C1=O	3454238	BFCWPMTVIHLYGT-UHFFFAOYSA-N	299.283	-0.294	0	40	CBAB	
Cn1nc(C(=O)NCCCn2cccn2)ccc1=O	30167433	VHAQDHZGYNCLFJ-UHFFFAOYSA-N	261.285	-0.203	0	40	CBAB	
O=C1CN(C(=O)[C@H]2CCCN(c3ncccn3)C2)CCN1	32795744	SDHBKACFNSQPLX-NSHDSACASA-N	289.339	-0.349	0	40	CBAB	
C[C@@H](C(=O)NC1CC1)S(=O)(=O)Cc1ccn(C)c(=O)c1	55209852	QQTAFNGWKVXDTL-VIFPVBQESA-N	298.364	-0.033	0	40	CBAB	
Cc1nc(N2CCN(S(C)(=O)=O)CC2)[nH]c(=O)c1C	72373469	ZHXAJJZZCXLQIG-UHFFFAOYSA-N	286.357	-0.532	0	40	CBAB	
CN(CCN1C(=O)CNC1=O)CC1CCN(CCO)CC1	75603059	LUHVZJOBHGSOGK-UHFFFAOYSA-N	298.387	-0.826	0	40	CBAB	
C[C@@H](N)C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1	97019897	SLGGLLCXMQRABH-SNVBAGLBSA-N	276.340	-0.219	0	40	CBAB	
O=C(O)CSc1nnc(SCC(=O)O)nn1	196149156	RUEFGOUVGKFAEQ-UHFFFAOYSA-N	262.272	-0.380	0	40	CBAB	
Cc1c[nH]c([C@H]2COCCN2C(=O)CN2CCOCC2)n1	257313658	UTODADJLJQYUAW-GFCCVEGCSA-N	294.355	-0.050	0	40	CBAB	
CN(C)c1nccc(N2CCN([C@H]3COC[C@H]3O)CC2)n1	361310889	VDUHMRFKLACUOP-NWDGAFQWSA-N	293.371	-0.576	0	40	CBAB	
CN(C)[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C2CC2)nn1	1549162777	WIXYPHIKTMSDLT-QJPTWQEYSA-N	252.318	-0.155	0	40	CBAB	
Cn1c(=O)c2c(ncn2C[C@H]2CCCO2)n(C)c1=O	6929305	MRWMIRLVYKBMSE-MRVPVSSYSA-N	264.285	-0.387	0	40	CBAB	
CN(CC(=O)NN1CC(=O)NC1=O)C(=O)c1ccccc1	29020154	KHLHQIWZRNGDRT-UHFFFAOYSA-N	290.279	-0.658	0	40	CBAB	
Cc1noc(N)c1C(=O)O[C@H](C)C(=O)N1CCOCC1	32830260	MFBVVQVKSSCXDC-MRVPVSSYSA-N	283.284	-0.031	0	40	CBAB	
O=C(CNC[C@@H]1CCCO1)N[C@@H]1CCS(=O)(=O)C1	36724826	UYGHIYQRLPKUBX-ZJUUUORDSA-N	276.358	-0.942	0	40	CBAB	
COCCCNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	48411681	VKEFTIBHELOVLQ-NXEZZACHSA-N	266.363	-0.034	0	40	CBAB	
CCNC(=O)CN1CCN([C@H](CC)C(N)=O)CC1	65522399	HXAXELHLXZLOFR-SNVBAGLBSA-N	256.350	-0.996	0	40	CBAB	
CS(=O)(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1	69929344	LTOHAHIZNRDGHV-UHFFFAOYSA-N	283.353	-0.133	0	40	CBAB	
O=C1CN(C(=O)[C@@H]2CCN(c3ncccn3)C2)CCN1	72371817	GBVQLKZMDFDGJU-SNVBAGLBSA-N	275.312	-0.739	0	40	CBAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCOC1	106060275	NQXSGVYLCWSKMX-ZJUUUORDSA-N	276.358	-0.437	0	40	CBAB	
CC(=O)NC1=NNC(=O)[C@H]1NC(=O)c1ccc(C)cc1	110004272	JHGPNBFXDGSIMI-JTQLQIEISA-N	274.280	-0.327	0	40	CBAB	
CCS(=O)(=O)C1(CN2CCN(C)CC2)CCNCC1	217931105	ALCRKDCHMBQCEN-UHFFFAOYSA-N	289.445	-0.209	0	40	CBAB	
COc1ncc(CN2C[C@@H](O)[C@H](NC(C)=O)C2)cn1	257247044	IXDGINZVVIUYFR-GHMZBOCLSA-N	266.301	-0.834	0	40	CBAB	
Cn1nc(C(=O)N2CC(n3nccn3)C2)ccc1=O	888106902	APRFRUJTXYIPOP-UHFFFAOYSA-N	260.257	-0.931	0	40	CBAB	
Cc1nccc(N2CCO[C@H](C(=O)N3CCOCC3)C2)n1	1889101170	GBXZWLUMEJPPDB-LBPRGKRZSA-N	292.339	-0.151	0	40	CBAB	
COC(=O)c1c(C(N)=O)c(C)n(NC(N)=O)c1C	1591309	FNHZIWUBNOYJKE-UHFFFAOYSA-N	254.246	-0.387	0	40	CBAB	
CC(C)[C@@H](NC(=O)[C@H]1CSC(C)(C)N1C=O)C(N)=O	1761413	BQJXZVUGNOVSRC-RKDXNWHRSA-N	287.385	-0.078	0	40	CBAB	
CCSC(SCC)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	2545094	BTOYCPDACQXQRS-RYPBNFRJSA-N	286.415	-0.745	0	40	CBAB	
CC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O	3502284	HHELRXQPHWKYHH-UHFFFAOYSA-N	276.248	-0.178	0	40	CBAB	
NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)O)c1	3888756	DMFZVEPUUJLDTA-UHFFFAOYSA-N	286.309	-0.131	0	40	CBAB	
Nc1ccc(S[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4513773	XCNVFDDRUPMRPU-KNZXXDILSA-N	287.337	-0.839	0	40	CBAB	
NC(=O)C[C@H](NC[C@@H](O)COc1ccccc1)C(=O)O	5604083	GMUWQMAVVSUBPD-KOLCDFICSA-N	282.296	-0.656	0	40	CBAB	
Nc1nonc1C(=O)n1[nH]c(=O)c2ccccc2c1=O	15012196	VYSVJPILAGSJEW-UHFFFAOYSA-N	273.208	-0.657	0	40	CBAB	
OC[C@@H]1O[C@@H](n2ccc3c(=S)nc[nH]c32)[C@@H](O)[C@@H]1O	17380175	OYPIKKDDJHSVOA-MCHASIABSA-N	283.309	-0.295	0	40	CBAB	
CN(C)C(=O)N1CCN(Cc2nnnn2C2CC2)CC1	30969023	ATAXELXQVYJUEG-UHFFFAOYSA-N	279.348	-0.193	0	40	CBAB	
CN(C)S(=O)(=O)N[C@@H](Cc1ccccc1)C(N)=O	51137764	SJFBPFRVMNOLHO-JTQLQIEISA-N	271.342	-0.521	0	40	CBAB	
NS(=O)(=O)CCS(=O)(=O)c1ccc(F)cc1	71790272	KALIPARJWCQDTN-UHFFFAOYSA-N	267.303	-0.112	0	40	CBAB	in-vitro
O=C(N[C@@H]1CN(Cc2cscn2)C[C@H]1O)c1cc[nH]n1	257252910	JWQKYINZVYZVRE-GHMZBOCLSA-N	293.352	-0.159	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(CC2(O)CCOCC2)CCO1	585262859	AZDJVLHKYZJYTP-GFCCVEGCSA-N	272.345	-0.635	0	40	CBAB	
Nc1ncnc2c1ncn2[C@H]1C=CO[C@@H](CO)[C@@H]1O	1728339	IPFBWWJGSRBBJW-ACLDMZEESA-N	263.257	-0.785	0	40	CBAB	
CCS(=O)(=O)[C@H](S(C)(=O)=O)S(=O)(=O)C(C)C	2033558	XEAQKVJZSVELNJ-ZETCQYMHSA-N	292.400	-0.428	0	40	CBAB	
CNC(=O)c1n[nH]nc1NS(=O)(=O)c1ccccc1	4499991	IVWMQILSRCSYOE-UHFFFAOYSA-N	281.297	-0.035	0	40	CBAB	
O=C(C[C@H]1NCCNC1=O)Nc1cccc(C(=O)O)c1	6471622	OOHLSQVURIYCNX-SNVBAGLBSA-N	277.280	-0.199	0	40	CBAB	
CC(=O)NCCNS(=O)(=O)c1cccc(C(=O)O)c1	13071391	IGJYPQHELZEIKC-UHFFFAOYSA-N	286.309	-0.201	0	40	CBAB	
CC(C)(C)OC(=O)N[C@H](C(=O)O)C(=O)NCCC(=O)O	22052516	XCFFIJUYJMERIS-ZETCQYMHSA-N	290.272	-0.445	0	40	CBAB	in-vitro
CNS(=O)(=O)c1cccc(CNC(=O)COC)c1	27346795	QUCRTIMAWQELJX-UHFFFAOYSA-N	272.326	-0.143	0	40	CBAB	
O[C@H](CN1CCN(c2ncccn2)CC1)Cn1cccn1	44974595	QLDIEAJVVGGYKG-CYBMUJFWSA-N	288.355	-0.144	0	40	CBAB	
CCN1C[C@@H](C(=O)N(CCOC)CC(=O)O)CC1=O	49606783	RLCALEAPBUVOPE-VIFPVBQESA-N	272.301	-0.586	0	40	CBAB	
O=C(NCCCc1ccccn1)C12CNCC1CNC2	96166453	NLOYSVTVDBRLSI-UHFFFAOYSA-N	274.368	-0.061	0	40	CBAB	
CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)N(C)C)C[C@H]2O1	96217509	ILISQQCIKWVFMO-LPEHRKFASA-N	255.318	-0.107	0	40	CBAB	
CC(C)NC(=O)CN(C)c1ncnc2c1cnn2CCO	97200119	GIFBWHJHFQXBPC-UHFFFAOYSA-N	292.343	-0.221	0	40	CBAB	
Cc1nc(C(=O)N2CCN(C)[C@@H](C(=O)N(C)C)C2)co1	257258502	KUHGCVGOKXQSJM-LLVKDONJSA-N	280.328	-0.173	0	40	CBAB	
CNC(=O)[C@@H]1COC2(CN(C(C)=O)C2)CN1CC1CC1	585109282	GFIOXCJSAKIEJT-LBPRGKRZSA-N	281.356	-0.556	0	40	CBAB	
CCN(C(=O)CCCn1cccn1)[C@@H]1COC[C@@H](O)[C@H]1O	585287068	SHGUPLRTHSMCMJ-BZPMIXESSA-N	297.355	-0.368	0	40	CBAB	
NC(=O)Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O	1344563	XOCXFCBUVFNUMM-UHFFFAOYSA-N	288.242	-0.398	0	40	CBAB	
COCCNC(=O)Cn1nc2c(c1N)CSC2	26421993	WYRYMPQQYBQDGS-UHFFFAOYSA-N	256.331	-0.025	0	40	CBAB	
Cc1cc(C)n(CC(=O)NCCN2CCOCC2)n1	27982451	FBHHVYHMTZCJNV-UHFFFAOYSA-N	266.345	-0.052	0	40	CBAB	
Cn1c(=O)[nH]c(=O)n2c(CC(=O)Nc3ccccc3)cnc12	28527186	FZJBRBSLVNWVMQ-UHFFFAOYSA-N	299.290	-0.098	0	40	CBAB	
NC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)o1	32628993	JJUHFYRMQKNGEB-LURJTMIESA-N	288.281	-0.384	0	40	CBAB	
C[C@]1(c2ccc(-n3cnnn3)cc2)NC(=O)NC1=O	47844151	YEJRCFFCGAVCLR-LLVKDONJSA-N	258.241	-0.283	0	40	CBAB	in-vitro
O=C([C@H]1CSCN1)N1CC[C@@H](N2CCOCC2)C1	62976769	YVGQVFCEXGPBCH-GHMZBOCLSA-N	271.386	-0.418	0	40	CBAB	
O=C1CNC(=O)N1CCN1CCCC[C@@H]1Cn1cncn1	71876336	JEKHNMRMQNBOIA-LLVKDONJSA-N	292.343	-0.316	0	40	CBAB	
O=S(=O)(NCCCO)c1cnn(-c2ccccn2)c1	72238988	ZILKFLNTUXYJDH-UHFFFAOYSA-N	282.325	-0.072	0	40	CBAB	
CC(C)CN1CCO[C@H](CNS(N)(=O)=O)C1	89840209	OVZLEJWHAJRJIS-SECBINFHSA-N	251.352	-0.864	0	40	CBAB	
COCCN1CCN(C(=O)c2ccon2)CC1=O	92029233	JVMVGEYNXHCTPT-UHFFFAOYSA-N	253.258	-0.395	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CCC[C@]3(CCNC3=O)C2)c1	96223772	DHCOLZTZDUBKSB-LBPRGKRZSA-N	298.368	-0.289	0	40	CBAB	
NC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)NCCc1ccccc1	106553108	LLEJXMYYQUNKEK-OLZOCXBDSA-N	291.351	-0.734	0	40	CBAB	
CC(C)(C)C(=O)NCC(=O)N1CCOC[C@H]1CC(=O)O	129357778	RANOOIWUVPDZSR-SECBINFHSA-N	286.328	-0.149	0	40	CBAB	
CCCn1cc(CN2C[C@@H](O)[C@H](NC(=O)COC)C2)cn1	257215593	CQUSKZOMUXTSGZ-CHWSQXEVSA-N	296.371	-0.399	0	40	CBAB	
CNC(=O)[C@H]1COC2(CN(C(=O)C(C)C)C2)CN1C	575406038	WUOREPGHLIFQLW-SNVBAGLBSA-N	269.345	-0.700	0	40	CBAB	
Cc1cc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)no1	575422942	DRJHNPHTRLVTDU-BQBZGAKWSA-N	273.339	-0.157	0	40	CBAB	
CO[C@H]1CN(C(=O)c2ncn(C)n2)[C@@H]2CCCO[C@H]12	2055756553	WWKDMVWSZQLHGH-UTLUCORTSA-N	266.301	-0.167	0	40	CBAB	
COC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C	176697	WVKQBEIQHLIVDO-UHFFFAOYSA-N	286.675	-0.740	0	40	CBAB	biogenic
O=c1[nH]c(O)c([C@@H](O)c2ccccc2O)c(=O)[nH]1	519710	WPBASTUWPXAMBN-QMMMGPOBSA-N	250.210	-0.444	0	40	CBAB	biogenic
CS(=O)(=O)[C@]12CCCN1C(=O)[C@@H]1CCCN1C2=O	1562997	XAJYWWXBPOIUPF-KWQFWETISA-N	272.326	-0.646	0	40	CBAB	
CC1(C)O[C@H]2CO[C@H](c3n[nH]c(C(N)=O)c3C(N)=O)[C@@H]2O1	4973045	NZWPRDLZCLEPDF-GFEROQDTSA-N	296.283	-0.801	0	40	CBAB	
Cn1cc(C(=O)O)c(C(=O)NCCCN2CCOCC2)n1	12358027	MTXWCTYTMSQZPC-UHFFFAOYSA-N	296.327	-0.430	0	40	CBAB	
O=C(CSc1ncn[nH]1)N[C@@H]1CCS(=O)(=O)C1	21160890	DQRMDWFIMXMIGK-ZCFIWIBFSA-N	276.343	-0.800	0	40	CBAB	
CN(CCCNC(=O)c1ccc[nH]c1=O)S(C)(=O)=O	40515394	LPCNPIDKTOVVGJ-UHFFFAOYSA-N	287.341	-0.614	0	40	CBAB	
C[C@H]1CN(C(=O)CN[C@@H]2CCc3ncnn3C2)CCO1	69816570	YWMSXBFCIXYDRH-WDEREUQCSA-N	279.344	-0.570	0	40	CBAB	
O=C(Nc1ncccn1)C1CN(C(=O)c2cnccn2)C1	70808853	NZBWEQCCVKEFHL-UHFFFAOYSA-N	284.279	-0.023	0	40	CBAB	
CC(C)(C)OC(=O)N[C@H](Cn1cc(C(=O)O)nn1)C(N)=O	72233669	MADKUZZOZRQWIU-ZCFIWIBFSA-N	299.287	-0.645	0	40	CBAB	
Cc1nnsc1C(=O)N1CCOC[C@@H]1C(=O)O	88375037	VPSOIGISSHAEQG-ZCFIWIBFSA-N	257.271	-0.228	0	40	CBAB	
O=C1CNC(=O)N1CCN1CCOC[C@@H]1C1CC1	90008477	WABCPZSXJZTEQE-SNVBAGLBSA-N	253.302	-0.351	0	40	CBAB	
COCC(=O)N1Cc2c(CN(C)C(C)=O)nn(C)c2C1	96259090	RCRXQIQTMXGDDV-UHFFFAOYSA-N	280.328	-0.113	0	40	CBAB	
CC[C@@H]1CN(C(=O)[C@H]2COCCO2)C[C@@H]1N1CCOCC1	107354598	CWCKHTFWTZLYPT-HZSPNIEDSA-N	298.383	-0.029	0	40	CBAB	
CC(C)N1CC[C@@](O)(CNC(=O)c2cnccn2)[C@H](O)C1	257317572	VKIROUVQQDGFOJ-TZMCWYRMSA-N	294.355	-0.588	0	40	CBAB	
CN1CCN([C@@H]2CN(C(=O)C3(N)CCCC3)C[C@H]2O)CC1	257334584	YGOITVFTQSBPQQ-CHWSQXEVSA-N	296.415	-0.923	0	40	CBAB	
O=C(NC1CC1)[C@H]1CN([C@@H]2CCCNC2=O)CCO1	1889070545	UDZMIJDQNRFYIH-GHMZBOCLSA-N	267.329	-0.756	0	40	CBAB	
O[C@@H]1CO[C@H](NCCc2ccccc2)[C@H](O)[C@@H]1O	4580552	PZNRSLJRBCKNLL-LPWJVIDDSA-N	253.298	-0.742	0	40	CBAB	
OC[C@@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H](O)[C@@H]1O	4775777	BFDDOTZWMOKUCD-MCHASIABSA-N	285.687	-0.304	0	40	CBAB	
COc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1	4959825	ICFNOMMVIVXKRQ-AJSQTZRNSA-N	269.297	-0.065	0	40	CBAB	
NS(=O)(=O)c1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1	5251648	UQIWWMJWLUYJQA-UHFFFAOYSA-N	294.292	-0.330	0	40	CBAB	
CCCNC(=O)[C@@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	7029326	KSRVTOBHCVWHLN-MRVPVSSYSA-N	293.327	-0.479	0	40	CBAB	
NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C(N)=O	36366864	XEULURTYRXBAPM-UHFFFAOYSA-N	299.333	-0.029	0	40	CBAB	
CN(CCCC(=O)O)C(=O)CN1CSCC1=O	37455951	MPGHXHITNZTSAK-UHFFFAOYSA-N	260.315	-0.158	0	40	CBAB	
C[C@]1(NC(=S)OC[C@H]2CO2)CCS(=O)(=O)C1	40168256	MBZNMMSAVOCGBJ-APPZFPTMSA-N	265.356	-0.147	0	40	CBAB	
O=C(c1ccn[nH]1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	42270011	LRURUCJSJOGEFP-NSHDSACASA-N	278.312	-0.127	0	40	CBAB	
CC(=O)N1CCC(NS(=O)(=O)c2cnn(C)c2)CC1	46033834	SIUOFEHMTJQENS-UHFFFAOYSA-N	286.357	-0.291	0	40	CBAB	
CCn1cnnc1CNC(=O)[C@H]1CC(=O)N(C)C1	60583709	NYWUFJUGTSTZHV-QMMMGPOBSA-N	251.290	-0.608	0	40	CBAB	
CN(C)c1nccc(N2CCS(=O)(=O)CC2)n1	77216511	FHAMZEQWDYDCIR-UHFFFAOYSA-N	256.331	-0.223	0	40	CBAB	
COCCNC(=O)N1CCN(C[C@H](O)C2CC2)CC1	85466824	KZNFYURFAOOTMQ-LBPRGKRZSA-N	271.361	-0.269	0	40	CBAB	
O=C1CC[C@@H](N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C(=O)N1	100490476	UQQAXRSOQDEDNI-HRDYMLBCSA-N	262.265	-0.257	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)C2CCOCC2)C1	257225455	FGGZBFUENLHDNO-GFCCVEGCSA-N	283.372	-0.451	0	40	CBAB	
Cc1cn[nH]c1[C@@H]1COCCN1S(=O)(=O)N(C)C	257325008	WRBRRZMRYLXMHX-VIFPVBQESA-N	274.346	-0.102	0	40	CBAB	
CCn1cc(NS(=O)(=O)C[C@@H](C)OC)c(C(N)=O)n1	294333805	XXVFZDKSRWPQQX-SSDOTTSWSA-N	290.345	-0.222	0	40	CBAB	
CCOC(=O)[C@@H](N)CCN1CC[C@@H]1C(=O)OCC	504652891	JWXDZGJCKKEQPZ-VHSXEESVSA-N	258.318	-0.096	0	40	CBAB	in-vitro
CC(=O)NCc1nc(N(C)C)nc(N2CCOCC2)n1	575606391	OLCDLARHLPGASJ-UHFFFAOYSA-N	280.332	-0.590	0	40	CBAB	
CC1(C)O[C@@H]2O[C@@H]([C@H]3COC(C)(C)O3)C(O)(O)[C@H]2O1	4602283	BGNGIHFLGJGMFF-XGEHTFHBSA-N	276.285	-0.305	0	40	CBAB	
O=C(NCCCO)C(=O)NC[C@@H]1COC2(CCCC2)O1	5352455	UHZXBQIJQOWGFU-SNVBAGLBSA-N	286.328	-0.713	0	40	CBAB	
C1OC[C@@H]([C@@H]2OCO[C@@H]2[C@@H]2OCO[C@H]2[C@@H]2COCO2)O1	5600710	DVCKAQMOLVJADV-SDONNHMOSA-N	290.268	-0.785	0	40	CBAB	
C[C@H](O)CNC(=O)CSC1=NC(=O)C[C@H](C)N1	6199791	ONHFKZLERUCGJA-BQBZGAKWSA-N	259.331	-0.519	0	40	CBAB	
COCCNC(=O)C(=O)NCC1CCN(C(C)C)CC1	12441365	XQRJDDBGAJQDEC-UHFFFAOYSA-N	285.388	-0.014	0	40	CBAB	
CN(C)C(=O)CN1CCN(c2ncnc3[nH]ncc23)CC1	12559260	VNMFDRQMLFHPKP-UHFFFAOYSA-N	289.343	-0.437	0	40	CBAB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccco1)NC(=O)N2	20732243	XDQNUAJIDRWQKO-QMMMGPOBSA-N	276.252	-0.099	0	40	CBAB	
C[C@H]1CCCN(S(=O)(=O)N2CCNC(=O)C2)C1	28083229	MNVGDCHICKVBHQ-VIFPVBQESA-N	261.347	-0.605	0	40	CBAB	
NC1(C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)CC1	30769051	RLNMSQYVWXQHPA-UHFFFAOYSA-N	275.356	-0.136	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@H]2CSCN2)C1	37811501	TXLSHRFOPZXDPI-RKDXNWHRSA-N	293.414	-0.811	0	40	CBAB	
Cc1cccnc1NC(=O)Cn1ccc(=O)n(C)c1=O	40513972	IUJWLPCDANWHKM-UHFFFAOYSA-N	274.280	-0.111	0	40	CBAB	
CN1C[C@@H](C(=O)N[C@]2(C(=O)O)CCSC2)CC1=O	43510192	NCGYDATZCMMOJO-WRWORJQWSA-N	272.326	-0.459	0	40	CBAB	
COc1ccc(NC(=O)CN(C)S(C)(=O)=O)cn1	46121999	UCOUSSFNRMDVQN-UHFFFAOYSA-N	273.314	-0.080	0	40	CBAB	
C[C@@]1(C(N)=O)CN(C(=O)CCCN2CCCC2)CCO1	72379840	OONQEJFTXRODCT-AWEZNQCLSA-N	283.372	-0.035	0	40	CBAB	
COc1ccc(-n2nnc(C(=O)N3CC(O)C3)n2)cc1	75163514	BWIJIPVBZNQLOY-UHFFFAOYSA-N	275.268	-0.512	0	40	CBAB	
C[C@@H]1CCO[C@@H]1C(=O)N1CCN(CC(=O)NC2CC2)CC1	84700119	QIEJPNUFGQWEGO-RISCZKNCSA-N	295.383	-0.166	0	40	CBAB	
CNC(=O)[C@@H]1CNCCN1C(=O)c1cccc(N(C)C)c1	89084420	GYQPGHBXOYYNIS-ZDUSSCGKSA-N	290.367	-0.087	0	40	CBAB	
C[C@@H]1CN(C)CCN1C(=O)Cc1nc2ncccn2n1	89938098	VWUUAPXGXVZRQB-SNVBAGLBSA-N	274.328	-0.171	0	40	CBAB	
COc1ccc(C(=O)NC[C@](C)(O)C(=O)O)c(O)c1	90274952	UIXPLLFYYLWYPA-LBPRGKRZSA-N	269.253	-0.034	0	40	CBAB	
CCc1cc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)on1	257321839	WDMOSCXFKAXILM-GFCCVEGCSA-N	267.285	-0.047	0	40	CBAB	
CC1(C)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](OC(=O)CF)[C@H]2O1	4792409	FUDKQBGGFSYOSZ-BOHATCBPSA-N	280.248	-0.903	0	40	CBAB	
COC(=O)CNC(=O)c1ccc(NS(C)(=O)=O)cc1	10891108	QXNISGYQZRQSKX-UHFFFAOYSA-N	286.309	-0.039	0	40	CBAB	
C[C@H](CN1CCOCC1)NC(=O)c1nn(C)cc1C(=O)O	12358026	ZRWMAROVSDOBRP-SECBINFHSA-N	296.327	-0.431	0	40	CBAB	
C[C@H](Sc1nnnn1C1CC1)C(=O)NC(N)=O	12985398	LLVWJMLLFHGWKO-BYPYZUCNSA-N	256.291	-0.317	0	40	CBAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)N1CCOCC1	36107521	BMUIIOIBQYJNFT-VIFPVBQESA-N	262.331	-0.731	0	40	CBAB	
Nc1nccnc1C(=O)NCCCN1CCCC1=O	36684392	VUDBYLVMIQCYFX-UHFFFAOYSA-N	263.301	-0.199	0	40	CBAB	
O=S1(=O)C[C@@H](O)[C@H](N2CCN(c3ccccn3)CC2)C1	37487473	QFFWRXKBKYPTSH-VXGBXAGGSA-N	297.380	-0.639	0	40	CBAB	
CC(C)[C@H](CNC(=O)c1ccc(=O)[nH]n1)N1CCOCC1	42032856	BYHOVLFDQWBDAX-LBPRGKRZSA-N	294.355	-0.144	0	40	CBAB	
CS(=O)(=O)c1ccc(N2CCNC(=O)C2)cc1N	42783743	CELRETUYRXUBNB-UHFFFAOYSA-N	269.326	-0.392	0	40	CBAB	
CN1CCC[C@@](O)(CN2CCN(S(C)(=O)=O)CC2)C1	46087831	JIEPGVDRLGFEJZ-LBPRGKRZSA-N	291.417	-0.980	0	40	CBAB	
NC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1	52550776	QSVSYBBNHYBCTO-BDAKNGLRSA-N	274.342	-0.855	0	40	CBAB	
O=S1(=O)CC[C@H](NC[C@H]2CNc3ccnn3C2)C1	58309839	HMSNILQITGVVCY-UWVGGRQHSA-N	270.358	-0.299	0	40	CBAB	
C[C@@H](NC(=O)Cn1[nH]c(=O)ccc1=O)[C@@H]1CCCO1	65608408	LVTVLPDIQDHZJS-BDAKNGLRSA-N	267.285	-0.780	0	40	CBAB	
CC[C@H]1CN(CC(=O)N[C@@H]2CCCCNC2=O)CCO1	69384322	DBFPRJZLOWUAPW-NWDGAFQWSA-N	283.372	-0.118	0	40	CBAB	
CC1(C)N=C(O)N(C[C@@H](O)CN2CCC(O)CC2)C1=O	71282516	RTSKQVUCKLJKQS-JTQLQIEISA-N	285.344	-0.661	0	40	CBAB	
CN1CCN(C[C@H](O)CN2CCc3c(ncn3C)C2)CC1	71880895	MLTUOCASLUJSDF-ZDUSSCGKSA-N	293.415	-0.614	0	40	CBAB	
COc1ccccc1OCC(=O)NCCn1ncnn1	79109964	VIMBTNAOSZZLDB-UHFFFAOYSA-N	277.284	-0.123	0	40	CBAB	
CN(C)CCNc1c(NCCN2CCOCC2)c(=O)c1=O	101700663	VFCRXOUMZLKKGL-UHFFFAOYSA-N	296.371	-1.000	0	40	CBAB	
O=CN[C@@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1	217403113	NACKGVBCWGRRCO-NWDGAFQWSA-N	268.338	-0.312	0	40	CBAB	
CCc1cc(C(=O)N2CCN(C)C[C@H](C(=O)NC)C2)on1	257218828	DENSITRJWFAQSK-JTQLQIEISA-N	294.355	-0.013	0	40	CBAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2cnco2)C1	257255344	KHCMRMRSPMRQKG-JTQLQIEISA-N	294.311	-0.659	0	40	CBAB	
CN(C)C(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)C2CC(O)C2)O1	1565549735	AQZUVLRLIQQSSJ-ABLIHOLZSA-N	296.367	-0.006	0	40	CBAB	
CCOC(=O)Cc1cn2c(nc3c2c(O)nc(=O)n3C)o1	1888924350	UOPPPYLEMVQHGD-UHFFFAOYSA-N	292.251	-0.015	0	40	CBAB	
C[C@H](NC(=O)Cn1cnc2ccccc2c1=O)C(=O)O	2130241	QNUPFWMTLMBACO-QMMMGPOBSA-N	275.264	-0.014	0	40	CBAB	
O=C(CCC(=O)N1CCOCC1)N1CCOCC1	3159978	NOESYBNJWVIBHT-UHFFFAOYSA-N	256.302	-0.516	0	40	CBAB	
COC(=O)c1csc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1	5707514	VAZMWZPZBBMCQF-FKSUSPILSA-N	275.282	-0.916	0	40	CBAB	
COc1ccc(N2C(=O)CS(=O)(=O)CC2=O)cc1	6843813	FMRJFWTYXQFGTK-UHFFFAOYSA-N	269.278	-0.017	0	40	CBAB	
CNC(=O)NC(=O)[C@H](C)Sc1nc(O)c2cn[nH]c2n1	24747082	MWUZRDRYYOYSDU-BYPYZUCNSA-N	296.312	-0.005	0	40	CBAB	
CN(C(=O)[C@@H](N)CCS(C)(=O)=O)C1CCOCC1	36321024	CNKYCFNLMNSRHE-JTQLQIEISA-N	278.374	-0.614	0	40	CBAB	in-vitro
CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@@H]2CSCN2)C1	37811499	TXLSHRFOPZXDPI-BDAKNGLRSA-N	293.414	-0.811	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CCCC[C@H]2CN)cn1	44556430	VWLBBUUQDCQVRT-VIFPVBQESA-N	258.347	-0.078	0	40	CBAB	
Cc1ccn(CCNC(=O)C(=O)Nc2c[nH]ccc2=O)n1	44918590	IXTNYXNGTGSRJW-UHFFFAOYSA-N	289.295	-0.365	0	40	CBAB	
CNC(=O)c1ccc(S(=O)(=O)N(C)CC(N)=O)cc1	45744641	QCDMPGQZIFXOEX-UHFFFAOYSA-N	285.325	-0.848	0	40	CBAB	
C[C@H](C(=O)NC(=O)NC1CC1)N1CCC[C@H](O)C1	48391265	YONAUZKDQVTTJY-SCZZXKLOSA-N	255.318	-0.180	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)N(C)CC(=O)N(C)C)C[C@@H](C)O1	48411749	GYIXFQREFGJWNU-NXEZZACHSA-N	293.389	-0.640	0	40	CBAB	
CCc1cc(NC[C@H](C)S(N)(=O)=O)n2ncnc2n1	95453355	OGZQEEPJIOGTBC-ZETCQYMHSA-N	284.345	-0.224	0	40	CBAB	
Cn1c(CN2CCn3ccnc3C2)cc(=O)n(C)c1=O	97201291	QBWFSSJJSYQRCG-UHFFFAOYSA-N	275.312	-0.704	0	40	CBAB	
C[C@H]1CO[C@H](C)CN1S(=O)(=O)N1CCOCC1	107571967	UDNZYOZZKAVGEU-VHSXEESVSA-N	264.347	-0.327	0	40	CBAB	
CCN(CC)c1nc2[nH]c3c(c(=O)n2n1)CNCC3	110756226	RHYCJLGXVADOKF-UHFFFAOYSA-N	262.317	-0.091	0	40	CBAB	
COc1ccc(CCNC(=O)C(=O)NCCO)cc1	170341292	ILAVIJSDWHKDAG-UHFFFAOYSA-N	266.297	-0.538	0	40	CBAB	
Cn1cnnc1S(=O)(=O)C1CN(C(=O)c2ccoc2)C1	245180738	ZISBSUVENSPLTN-UHFFFAOYSA-N	296.308	-0.294	0	40	CBAB	
Cc1cc(C)n(CC(=O)N2C[C@@H]3NC(=O)CO[C@H]3C2)n1	257205215	AYCIWKRASJIWSV-QWRGUYRKSA-N	278.312	-0.774	0	40	CBAB	
Cc1nc(O)cc([C@@H]2COCCN2C(=O)CN(C)C)n1	257220466	DKXQLVPGXBDRMI-NSHDSACASA-N	280.328	-0.048	0	40	CBAB	
Cn1c(N2C[C@@H]3C[C@H]2CS3)cc(=O)n(C)c1=O	664006071	VNTSTXZPLZCYIN-YUMQZZPRSA-N	253.327	-0.222	0	40	CBAB	
CCOC(=O)CNC(=O)/C=C/C(=O)NC(=O)OCC	1559112	HRSGCZYMFXPZOG-AATRIKPKSA-N	272.257	-0.505	0	40	CBAB	
C[C@@]12C=C[C@@]3(O1)[C@@H](C(=O)N1CCCO[C@@H]13)[C@@H]2C(=O)O	4045349	JYQCSJSOEZQAJI-JVRMSLSOSA-N	265.265	-0.011	0	40	CBAB	
CCn1nnnc1SCCC(=O)NC(=O)NC	12918863	LUEVXEKXDRXAMQ-UHFFFAOYSA-N	258.307	-0.369	0	40	CBAB	
Cc1[nH]n(-c2nc(O)c(C)c(=O)[nH]2)c(=O)c1CCO	19797259	GDHUYCXJCDSRLV-UHFFFAOYSA-N	266.257	-0.894	0	40	CBAB	
CCOCCN1CCN(C(=O)CN2CCCC2=O)CC1	19801889	ZCHKKSXBFHZTRD-UHFFFAOYSA-N	283.372	-0.211	0	40	CBAB	
C[C@H]1c2cccn2CCN1C(=O)Cn1ccc(=O)[nH]c1=O	30263019	CFPKEAAUNNDNQO-JTQLQIEISA-N	288.307	-0.059	0	40	CBAB	
COC(=O)CCN(C(C)=O)[C@@H]1CCS(=O)(=O)C1	32641502	OXCCJSJHZHATSO-SECBINFHSA-N	263.315	-0.415	0	40	CBAB	
Cc1nc2n(n1)C[C@@H](NCCC(=O)N1CCOCC1)CC2	72268021	JVFKIVDVTUBLSW-LBPRGKRZSA-N	293.371	-0.260	0	40	CBAB	
CCc1cc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)no1	72379805	VYCZDWLVDNFYQZ-GFCCVEGCSA-N	267.285	-0.047	0	40	CBAB	
Nc1nc(N2CCNCC2)ncc1C(=O)NC1CC1	96517237	LFLONLKMWMEGRO-UHFFFAOYSA-N	262.317	-0.639	0	40	CBAB	
CONC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	102425596	XDKWSXYVELDXGE-YIKMNZTOSA-N	250.254	-0.529	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)c2cccnc2C)C[C@H]1O	257285301	PGNMDDKSYGMYHH-VXGBXAGGSA-N	263.297	-0.289	0	40	CBAB	
Cc1cc(C)n(CC(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)n1	257314910	UZCUMVAOUGFNKE-NQBHXWOUSA-N	267.329	-0.110	0	40	CBAB	
CO[C@]12C(=O)N(C)C(=O)N(C)[C@@]1(OC)N(C)C(=O)N2C	339594	YUNAFUMZKPLLPL-GHMZBOCLSA-N	286.288	-0.850	0	40	CBAB	
N[C@H](Cc1ccccc1C[C@@H](N)C(=O)O)C(=O)O	2111578	PKBDZWBCXCQRQC-NXEZZACHSA-N	252.270	-0.405	0	40	CBAB	biogenic
OCCN(CCO)CCCCCCN(CCO)CCO	4429887	CKCCHKQRHWOCLZ-UHFFFAOYSA-N	292.420	-0.880	0	40	CBAB	
CC(=O)Nc1nc(COC(=O)CNC(N)=O)cs1	7976560	OEGNOTIKHWZUPI-UHFFFAOYSA-N	272.286	-0.187	0	40	CBAB	
C[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O	9109721	XUKABJAECWNTDT-ZETCQYMHSA-N	291.263	-0.721	0	40	CBAB	biogenic
CS(=O)(=O)NC1CCN([C@@H]2CCCCNC2=O)CC1	10988908	XRLURWGZRQURQX-LLVKDONJSA-N	289.401	-0.331	0	40	CBAB	
CC(=O)N1CCNC(=O)[C@H]1CC(=O)OCC(C)C	12137313	GJAKTSOOVHLHAI-SNVBAGLBSA-N	256.302	-0.077	0	40	CBAB	
NC(=O)CCn1c(SCC(N)=O)nnc1-c1ccco1	12763215	NAWKPLHMNZLHKR-UHFFFAOYSA-N	295.324	-0.009	0	40	CBAB	
Cn1ccs/c1=N\C(=O)[C@@H]1CCCN1S(C)(=O)=O	25320153	YFVHEIRACZOVNH-IZXMIOPHSA-N	289.382	-0.062	0	40	CBAB	
CCN1CCN([C@@H](CC(=O)OC)C(=O)OC)CC1	39280779	QBXQQUVELWBALJ-JTQLQIEISA-N	258.318	-0.271	0	40	CBAB	
CN1N=C(C(=O)NCCNc2cnccn2)CCC1=O	47492616	RWFUTRKRYMKMPT-UHFFFAOYSA-N	276.300	-0.387	0	40	CBAB	
C[C@H](Cn1cccn1)NC(=O)[C@H]1CCC(=O)NC1	48127285	QKAYFSUFMKAXJT-ZJUUUORDSA-N	250.302	-0.086	0	40	CBAB	
C[C@@H](C(=O)N1CCN(C[C@@H](C)O)CC1)N1CCCCC1=O	71871509	IXNAJDJUEZWOPO-OLZOCXBDSA-N	297.399	-0.088	0	40	CBAB	
CC(C)N1CCN(C(=O)c2ccn(C)n2)C[C@@H]1C(N)=O	72350968	NBQAYKTZGQPOIN-LLVKDONJSA-N	279.344	-0.560	0	40	CBAB	
Cc1cnn(CC(=O)N2CCO[C@](C)(C(N)=O)C2)c1	72378250	RYMSMHULCOEEIN-LBPRGKRZSA-N	266.301	-0.706	0	40	CBAB	
CN(C)C(=O)[C@]1(C)CN(S(C)(=O)=O)CCO1	72379289	NMLMHJIQWSJPBB-VIFPVBQESA-N	250.320	-0.875	0	40	CBAB	
Cc1n[nH]c([C@@H]2CN(CCS(C)(=O)=O)CCO2)n1	78892359	ZUDQAGRAADIBCH-VIFPVBQESA-N	274.346	-0.469	0	40	CBAB	
CS(=O)(=O)NCCN1CC[C@](O)(C(F)(F)F)C1	81085161	TWIXBGNJWDWXME-SSDOTTSWSA-N	276.280	-0.465	0	40	CBAB	
NC(=O)C[C@H]1CCCCN1C(=O)CCN1C(=O)CCC1=O	89819030	GVZBJWBARIBBSU-SNVBAGLBSA-N	295.339	-0.218	0	40	CBAB	
CC(=O)NCC(=O)N1Cc2nccn2C[C@H](CN(C)C)C1	96066902	JMJBKWJVORDNBB-LBPRGKRZSA-N	293.371	-0.461	0	40	CBAB	
CN1CCN(C(=O)Cc2ccc(F)cc2)C[C@@H]1C(N)=O	257267700	MILQGAVIGOCDTD-GFCCVEGCSA-N	279.315	-0.004	0	40	CBAB	
CC(=O)N1CCN(CC2CCOCC2)C[C@H](C(N)=O)C1	607853853	CPULJDVGWZAOHS-ZDUSSCGKSA-N	283.372	-0.321	0	40	CBAB	
COC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1	181478	BJWZBKNPJQQSMF-UHFFFAOYSA-N	279.304	-0.536	0	40	CBAB	
Cc1nn2c(=O)/c(=C/c3ccccn3)sc2nc1=O	1747887	QVNHJRIHIBXWBU-TWGQIWQCSA-N	272.289	-0.238	0	40	CBAB	
O=C(OCCO)c1ccccc1C(=O)OCCO	5846754	CAKVXHUYTFYBPK-UHFFFAOYSA-N	254.238	-0.015	0	40	CBAB	
Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)NCCC(=O)O	11566515	IMBFJINAEJBVKC-UHFFFAOYSA-N	299.308	-0.082	0	40	CBAB	
NC(=O)C(NC(=O)c1cc(F)ccc1F)C(N)=O	12740281	OUMDRZSYXQHUAT-UHFFFAOYSA-N	257.196	-0.966	0	40	CBAB	
Cn1ccc(=O)n(C[C@@H](O)COc2ccccc2)c1=O	12997095	KMQICMOHIOKPGP-LLVKDONJSA-N	276.292	-0.013	0	40	CBAB	
O=C(O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	13425136	QNUBRHYSSHJWDH-CHWFTXMASA-N	269.253	-0.764	0	40	CBAB	
COc1ccc(Cn2ccn(CC(N)=O)c(=O)c2=O)cc1	20488664	MCGRWWIZVPTRAN-UHFFFAOYSA-N	289.291	-0.448	0	40	CBAB	
NC[C@H](O)COc1ccc(OC[C@H](O)CN)cc1	26896266	WLRDKQUQWQBTNK-AOOOYVTPSA-N	256.302	-0.917	0	40	CBAB	
C[C@@H]1CCCN(S(=O)(=O)NCCNS(C)(=O)=O)C1	27972789	VTQIKYBDPLTTRK-SECBINFHSA-N	299.418	-0.898	0	40	CBAB	
C[C@@H]1COCCN1Cc1cc(=O)n(C)c(=O)n1C	40511295	SPVUCFKXXIKBKV-SECBINFHSA-N	253.302	-0.695	0	40	CBAB	
CN1CC[C@H](C(=O)N2CCC[C@H](C(N)=O)C2)CC1=O	44401576	XFFURLHSQSRWNI-UWVGGRQHSA-N	267.329	-0.421	0	40	CBAB	
C[C@H](C(=O)NC[C@H]1CCS(=O)(=O)C1)n1cncn1	45257417	KUKARVCXDJUFEJ-RKDXNWHRSA-N	272.330	-0.610	0	40	CBAB	
CC(C)(C)OC(=O)[C@H](N)C(=O)N1CCC(C(=O)O)CC1	96028491	RXIRGOYKISQCDW-SECBINFHSA-N	286.328	-0.021	0	40	CBAB	
Cn1c(N)c(CNCCc2ccccc2)c(=O)[nH]c1=O	219779949	FYIOVMIBZNULAD-UHFFFAOYSA-N	274.324	-0.012	0	40	CBAB	
CO[C@@H](C)CS(=O)(=O)N[C@@H](C)C(=O)N1CCOCC1	252487668	HZGNHAXAXNRWDP-UWVGGRQHSA-N	294.373	-0.812	0	40	CBAB	
NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	13147068	AXNOGOVNZLKBFI-OCAPTIKFSA-N	268.269	-0.810	0	40	CBAB	
CN(C)S(=O)(=O)N1CCc2nc(N)sc2C1	19976209	AWZKYWIHEJLDIW-UHFFFAOYSA-N	262.360	-0.110	0	40	CBAB	
COc1nc(=O)c(C)cn1[C@@H]1C[C@H](O)[C@@H](CO)O1	28631440	OVADECQWSOWNFN-YIZRAAEISA-N	256.258	-0.799	0	40	CBAB	
CC[C@H](C)N(CC(=O)O)C(=O)CN1C(=O)CN(C)C1=O	37590209	MOTFSPYPEOEWPN-QMMMGPOBSA-N	285.300	-0.408	0	40	CBAB	
CS(=O)(=O)CCN1CCN(c2ncccn2)CC1	40460400	QLEXGDJRHJICMZ-UHFFFAOYSA-N	270.358	-0.357	0	40	CBAB	
NCC(=O)NCC(=O)NCCCN1CCc2ccccc21	40831603	QLRHUZWITOSCMH-UHFFFAOYSA-N	290.367	-0.370	0	40	CBAB	
COCCN1CCCN(C(=O)c2ccc(O)nn2)CC1	48325734	MFTLJMGGISQPBF-UHFFFAOYSA-N	280.328	-0.024	0	40	CBAB	
CCn1cnnc1CNC(=O)C1CCN(C(N)=O)CC1	60579560	YSWRFBPJBGIXEQ-UHFFFAOYSA-N	280.332	-0.295	0	40	CBAB	
CN(CCNS(C)(=O)=O)C(=O)[C@H]1CCCO1	78694858	BPFGROVPSLIHIC-MRVPVSSYSA-N	250.320	-0.827	0	40	CBAB	
O=C(O)CNC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	102653861	IKFSOFKOJBJPCY-HTQZYQBOSA-N	268.269	-0.638	0	40	CBAB	
CC(C)(C)OC(=O)N1CC2(C1)CS(=O)(=O)CCN2	306145958	XFEIDNKZGSDCEG-UHFFFAOYSA-N	276.358	-0.006	0	40	CBAB	
O=C(NCCO)C(=O)Nc1ccccc1C(=O)NC1CC1	408709739	WMVGOURFJLFZRV-UHFFFAOYSA-N	291.307	-0.374	0	40	CBAB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)N1CCOCC1	4387545	DMXRRRMQOKATHK-NIFPGPBJSA-N	290.319	-0.348	0	40	CBAB	
CNc1nc2c(N)ncnc2n1[C@H]1C[C@@H](O)[C@H](CO)O1	4775786	QPKHFQHVYJMSQB-DSYKOEDSSA-N	280.288	-0.909	0	40	CBAB	
C[C@@H]1Oc2ccccc2N(CC(=O)NCCO)C1=O	4970645	QRIFXVRKCWSUIX-VIFPVBQESA-N	264.281	-0.091	0	40	CBAB	
O=C1C[C@H](C(=O)O)c2c(nc(N3CCOCC3)[nH]c2=O)N1	12390332	IJOVGHIIMNSTDU-LURJTMIESA-N	294.267	-0.883	0	40	CBAB	
CC(=O)Nc1nnc(Sc2nnc(O)[nH]c2=O)s1	16951493	PYSZOFYCMORTCL-UHFFFAOYSA-N	286.298	-0.168	0	40	CBAB	
CCCCn1nnnc1Cn1cnc2c(cnn2C)c1=O	24108518	YXDKCAJGGDDJPH-UHFFFAOYSA-N	288.315	-0.035	0	40	CBAB	
COc1cc(C(=O)OCCO)cc(OC)c1OCC(N)=O	32907011	UPFRXKPBEQMLAL-UHFFFAOYSA-N	299.279	-0.283	0	40	CBAB	
CC(C)OCCCNS(=O)(=O)c1cnc(O)[nH]c1=O	33327129	ZRRCYQUUNUDCDK-UHFFFAOYSA-N	291.329	-0.431	0	40	CBAB	
Cn1nnnc1SCCNCc1cnc(N)nc1	62717376	OIEHCYIGJCNCNC-UHFFFAOYSA-N	266.334	-0.536	0	40	CBAB	
O=C(NC[C@@H](O)CO)c1ccc(Br)cn1	85244701	OZNINFZPNFTTLI-SSDOTTSWSA-N	275.102	-0.073	0	40	CBAB	
COCCn1cc2c(n1)[C@H](CNC(=O)COC)OCC2	96059716	PKDBMZSQSJSWJD-NSHDSACASA-N	283.328	-0.094	0	40	CBAB	
CC(=O)N1CCN(C(=O)C2(N)CCCC2)C[C@@H](C(N)=O)C1	257279522	OGZWPSOLQGGHQN-NSHDSACASA-N	296.371	-0.950	0	40	CBAB	
CC(C)CN1C[C@H]2C[C@@H](O)CN2C2(C1)CN(CCCO)C2	514290304	WUJMLKYJYOZQAX-HUUCEWRRSA-N	297.443	-0.170	0	40	CBAB	biogenic,in-vitro
CN1C[C@H](NC(=O)CN2CCCCCC2)[C@H](C(N)=O)C1	585182339	SWMSALIAYYGALJ-NEPJUHHUSA-N	282.388	-0.606	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2ocnc2C)[C@@H]1O	585286557	LAKTUFRMFRTUQY-BBBLOLIVSA-N	270.285	-0.170	0	40	CBAB	
CC(C)[C@H](N)C(=O)N1CCOCCOCCOCC1	244258	CVFYXCAXFRDKNY-LBPRGKRZSA-N	274.361	-0.138	0	40	CBAB	
O=C(CN1C(=O)N[C@H]2NC(=O)N[C@H]21)NC1CCCCC1	539982	ZXZXAGIWPBAOER-ZJUUUORDSA-N	281.316	-0.575	0	40	CBAB	
CCS(=O)(=O)c1ncccc1S(N)(=O)=O	987779	BCKUGYPZNGSCNZ-UHFFFAOYSA-N	250.301	-0.477	0	40	CBAB	
CN(C)c1nnnn1-c1ccc(S(=O)(=O)N(C)C)cc1	1395897	TXGKYQPRSPZIIG-UHFFFAOYSA-N	296.356	-0.021	0	40	CBAB	
CCOC(=O)NCS(=O)(=O)N1CCOCC1	1574720	CKZZKLUBDBJNGO-UHFFFAOYSA-N	252.292	-0.648	0	40	CBAB	
C[C@@H](CN1CCOCC1)NC(=O)c1nn(C)cc1C(=O)O	12358025	ZRWMAROVSDOBRP-VIFPVBQESA-N	296.327	-0.431	0	40	CBAB	
Cc1noc(CN2CCN(C(=O)N3CCOCC3)CC2)n1	12920577	XBHCGPBTYUWEKP-UHFFFAOYSA-N	295.343	-0.052	0	40	CBAB	
N=C1N[C@@H]2[C@H](CCCCC(=O)O)[S@](=O)C[C@@H]2N1	18192634	YAMSKNCJZZUJME-OKPRWBIXSA-N	259.331	-0.373	0	40	CBAB	
C[C@H]1CN(CC(=O)N[C@@H]2CCCCNC2=O)C[C@@H](C)O1	48009238	CNEXAKYFPKYRIR-GRYCIOLGSA-N	283.372	-0.120	0	40	CBAB	
C[C@H](CNC(=O)[C@H]1CCCCN1S(C)(=O)=O)C(=O)O	54310934	AWDWGNQLOHGSMA-RKDXNWHRSA-N	292.357	-0.363	0	40	CBAB	
NS(=O)(=O)N1CCC(C(=O)NC[C@@H]2CCCO2)CC1	65609318	REXQJLMHVIKGAO-JTQLQIEISA-N	291.373	-0.803	0	40	CBAB	
NC(=O)c1nc(CN2CCO[C@H](C(F)(F)F)C2)no1	71416042	YJYGHJVSMNAJQP-YFKPBYRVSA-N	280.206	-0.068	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CCCN(CC(=O)NC2CC2)C1	78428489	OWGOXUDTPNINFT-SNVBAGLBSA-N	275.374	-0.721	0	40	CBAB	
Cn1cnnc1S(=O)(=O)C1CN(C(=O)C(C)(C)C)C1	245174500	YPTIKMZQNKKMBQ-UHFFFAOYSA-N	286.357	-0.154	0	40	CBAB	
O=C(NC[C@@H]1CC[C@H]2NCCO[C@@H]12)c1cnccn1	247524999	YXTUSBFUPBNILY-UMNHJUIQSA-N	262.313	-0.027	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)c2n[nH]c3c2CCCC3)CCN1	257236691	HDGCPUSFRBRBLG-NSHDSACASA-N	291.355	-0.552	0	40	CBAB	
COC(=O)COc1ccc(S(=O)(=O)NCCO)cc1	269735157	SDLRSTQKPSPFNJ-UHFFFAOYSA-N	289.309	-0.491	0	40	CBAB	
Cn1cc(/C=C/C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)cn1	585289352	FGVKIFYSPTWFGG-BYNAWZOMSA-N	265.313	-0.176	0	40	CBAB	
COCC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C(C)C)C2	604381295	GVDCQWRUNQMCOH-CYBMUJFWSA-N	297.399	-0.361	0	40	CBAB	biogenic,in-vitro
C[C@]1(c2ccc(OCC(N)=O)cc2)NC(=O)NC1=O	3299639	YKICIRUWCMLSIO-GFCCVEGCSA-N	263.253	-0.395	0	40	CBAB	
C[C@@H]1NC(=S)N(Cc2nnc3n2CCC3)C1=O	12985546	VDSNDKTUDYXDQW-LURJTMIESA-N	251.315	-0.171	0	40	CBAB	
Cn1ccc(C(=O)NCCCN2CCOCC2)n1	23379242	KKGBDGYPJVPLKA-UHFFFAOYSA-N	252.318	-0.128	0	40	CBAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2CSCN2)C1	37811500	TXLSHRFOPZXDPI-IUCAKERBSA-N	293.414	-0.811	0	40	CBAB	
COCCNC(=O)c1cc(C)nc(N2CCOCC2)n1	71195504	WMYGAKKXCQKANG-UHFFFAOYSA-N	280.328	-0.002	0	40	CBAB	
C[C@H]1CN(C(=O)CS(=O)(=O)CC(=O)O)C[C@H](C)O1	96509670	WRXXVVZQXNMCML-YUMQZZPRSA-N	279.314	-0.878	0	40	CBAB	
CN1CCO[C@H]2CCN(C(=O)[C@@H]3CCOC3)C[C@@H]21	108525513	LLJQDUITQPOKLM-WOPDTQHZSA-N	254.330	-0.046	0	40	CBAB	
COc1cc(N2CCN([C@@H]3COC[C@@H]3O)CC2)ncn1	361336651	RDHAEVAJOPUAFD-MNOVXSKESA-N	280.328	-0.633	0	40	CBAB	
C[C@](N)(CC[P@](=O)(O)CCC(=O)O)C(=O)O	2139752	LBKZWQXMXIQPBZ-QMMMGPOBSA-N	253.191	-0.076	0	40	CBAB	biogenic
CCOC(=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	2773693	PJZNACMBFICPFA-UHFFFAOYSA-N	272.282	-0.164	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1nccs1	3159478	UAXQHNRBOAOYLT-UHFFFAOYSA-N	288.310	-0.371	0	40	CBAB	
O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCNCCO	3893579	XDWKVGTWSHBCSO-LMLFDSFASA-N	250.298	-0.625	0	40	CBAB	
COC(=O)Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12	19592506	DQBYKESJXBSHQX-UHFFFAOYSA-N	299.290	-0.213	0	40	CBAB	
Cn1cc(CCNC(=O)N[C@@H]2CCS(=O)(=O)C2)cn1	42870623	NGLQLXHATGYEQG-SNVBAGLBSA-N	286.357	-0.551	0	40	CBAB	
C[C@@H](CNC(=O)[C@@H](C)n1cncn1)N1CCOCC1	46268408	CLIQOJRNZXPHDM-WDEREUQCSA-N	267.333	-0.324	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)NCCc2ccccn2)c1=O	46670057	DADAMMSHIAAPOK-UHFFFAOYSA-N	288.307	-0.699	0	40	CBAB	
C[C@@H](CN1CCOCC1)NC(=O)CN1CCSC1=O	46887861	RXMCLNZEVXGLAQ-JTQLQIEISA-N	287.385	-0.008	0	40	CBAB	
O=C(Cn1[nH]c(=O)ccc1=O)NCc1cccc(F)c1	69351831	STTZULSCTWLAMG-UHFFFAOYSA-N	277.255	-0.008	0	40	CBAB	
CC(C)(C)OC(=O)N1CCN2C(=O)C(=O)NC[C@H]2C1	75104841	TYBJHKVZZXZMLQ-QMMMGPOBSA-N	269.301	-0.436	0	40	CBAB	in-vitro
Cc1nn(C)c(C)c1C(=O)N1CCOC[C@H]1C(=O)O	88376120	GSWDTKPQGMWRBQ-VIFPVBQESA-N	267.285	-0.037	0	40	CBAB	
Cn1c(=O)oc(=O)c2cc(S(N)(=O)=O)ccc21	95347559	JUPHYDGWHSRXHK-UHFFFAOYSA-N	256.239	-0.861	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)N[C@@H]2CN(C)C[C@H]2C)CCO1	107142677	QDJRMAKKOVVYMV-GMTAPVOTSA-N	277.390	-0.508	0	40	CBAB	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccc(O)cc1	108520547	RUZJHGZWQGZKNT-PTEOKISQSA-N	289.287	-0.131	0	40	CBAB	
COCC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1O	257224940	FEAZDJIIPCLVOE-CHWSQXEVSA-N	264.325	-0.006	0	40	CBAB	
O=C(c1ccccn1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257243060	IFHMDUWEMDHGAA-CHWSQXEVSA-N	277.324	-0.401	0	40	CBAB	
COCC(=O)N1Cc2cncn2[C@H](C(=O)NCC2CC2)C1	585095879	RGOLXJLWADZMGU-LBPRGKRZSA-N	292.339	-0.061	0	40	CBAB	
CN1CC[C@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]2C1=O	1565542325	LJPBKGIZTQSUMD-IUCAKERBSA-N	263.301	-0.635	0	40	CBAB	
CN1CC[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O	1565548520	ZQDPCWALECMFNC-KKJSVHSVSA-N	264.325	-0.185	0	40	CBAB	
O=S(=O)(O)c1cc(O)c(S(=O)(=O)O)cc1O	1601787	VSAZFRKEFQPOIS-UHFFFAOYSA-N	270.240	-0.409	0	40	CBAB	in-man
C[C@H](CNC(=O)c1cnccn1)NC(=O)c1cnccn1	2114913	KKXSYSDYOZVJOU-SECBINFHSA-N	286.295	-0.185	0	40	CBAB	
O=C1CC[C@@H](N2C(=O)[C@H]3CCCC[C@H]3C2=O)C(=O)N1	17047585	IWKLKPPKVNKYPD-HRDYMLBCSA-N	264.281	-0.033	0	40	CBAB	
O=C(NCCNc1ccc2nnnn2n1)c1ccco1	24208119	GKXKEYDHLYLYOU-UHFFFAOYSA-N	273.256	-0.046	0	40	CBAB	
COCCCNC(=O)c1cc(OCC(=O)N(C)C)n(C)n1	57312669	QOJYWTOTUOSFKW-UHFFFAOYSA-N	298.343	-0.347	0	40	CBAB	
Cc1nnc2n1C[C@@H](NC(=O)[C@@H]1COCCO1)CC2	65467438	JCBIMRSWGUEWGL-UWVGGRQHSA-N	266.301	-0.567	0	40	CBAB	
CN(C)CCn1cc(N2C[C@@H](C(=O)O)CC2=O)cn1	96528916	QQYLOJOAKZNZBW-VIFPVBQESA-N	266.301	-0.118	0	40	CBAB	
C[C@@H]1CN(CC(=O)N[C@H]2CCCCNC2=O)C[C@@H](C)O1	106058142	CNEXAKYFPKYRIR-UTUOFQBUSA-N	283.372	-0.120	0	40	CBAB	
Cc1noc(C)c1S(=O)(=O)NC[C@@]1(O)CCOC1	178986972	SRXNXASAGGEXKD-JTQLQIEISA-N	276.314	-0.279	0	40	CBAB	
CCN(CC)C[C@@H]1OC[C@H](NC(=O)COC)[C@H]1O	514288544	HWRRFEHIZQEASR-JBLDHEPKSA-N	260.334	-0.781	0	40	CBAB	biogenic,in-vitro
O=C(O)CCNC(=O)CCn1nnc2ccccc2c1=O	2441880	BXXPINUUDQRDGV-UHFFFAOYSA-N	290.279	-0.228	0	40	CBAB	
CNC(=O)NC(=O)[C@H](C)Sc1nnnn1C1CC1	12990310	JKHYGUGZQNTOCY-YFKPBYRVSA-N	270.318	-0.056	0	40	CBAB	
CC(=O)OC[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O	14766608	RSZROFFHBBZJAD-RYUDHWBXSA-N	290.268	-0.024	0	40	CBAB	
COC(=O)[C@@H]1[C@H]2CS(=O)(=O)C[C@@H]2[C@@H]1C(=O)OC	17139957	ZETDYEHBMHFWAY-DKXJUACHSA-N	262.283	-0.761	0	40	CBAB	
COC(=O)c1nnn(C2CCNCC2)c1C(=O)OC	36379537	ABGJOXCKRHYVMF-UHFFFAOYSA-N	268.273	-0.224	0	40	CBAB	in-vitro
CC(C)(C)C(=O)NCCC(=O)N[C@H]1CCS(=O)(=O)C1	37150006	HFHUYJUFEFOOBW-VIFPVBQESA-N	290.385	-0.158	0	40	CBAB	
O=[N+]([O-])c1ccc(CN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	37692928	QVTCOCWVRMJMGH-MNOVXSKESA-N	286.309	-0.158	0	40	CBAB	
NC(=O)CN1CCN(C(=O)CC(F)(F)F)CC1	42387651	MTKHWNLGXHSZLD-UHFFFAOYSA-N	253.224	-0.432	0	40	CBAB	
CC(=O)N1CCN(CCNC(=O)Nc2nncs2)CC1	48768178	ZCCBIUFBTQGCFM-UHFFFAOYSA-N	298.372	-0.176	0	40	CBAB	
C[C@@H](C(=O)NC1CC1)N1CCN([C@H](C)C(=O)O)CC1	50878001	RRLDWBNNFGMAIZ-VHSXEESVSA-N	269.345	-0.256	0	40	CBAB	
COC(=O)[C@H](C)N(Cc1cc(=O)n(C)c(=O)n1C)C1CC1	69538396	BAWUDNIQEWHNOD-VIFPVBQESA-N	295.339	-0.390	0	40	CBAB	
CNC(=O)NC(=O)[C@@H](C)N1CCN(c2cnccn2)CC1	95947305	ROOAMDUPHLFVSZ-SNVBAGLBSA-N	292.343	-0.557	0	40	CBAB	
C[C@@H]1CCCN1S(=O)(=O)NCCN1CCOCC1	97095830	ZTLPBSPHBJUDSA-LLVKDONJSA-N	277.390	-0.363	0	40	CBAB	
CN1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	102234066	SLKUSNFTDNBOIZ-MMWGEVLESA-N	266.297	-0.585	0	40	CBAB	
Cn1nc2c(cc1=O)C[C@@H](C(=O)N1CCOCC1)CC2	238883863	PSEMVWYJZBHMBU-JTQLQIEISA-N	277.324	-0.256	0	40	CBAB	
C[C@@]12CCN(C(=O)CNS(C)(=O)=O)[C@@H]1CC[C@@H](O)C2	257202838	ANQONGKHXLHVDO-FOGDFJRCSA-N	290.385	-0.312	0	40	CBAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)CCn1cncn1	585288408	ZXOJDIQPQCFJQE-WZRBSPASSA-N	298.343	-0.445	0	40	CBAB	
Cc1nsc(N2CC(N3CCNC(=O)C3)C2)n1	1889057269	FRWPFRZUSSTNHG-UHFFFAOYSA-N	253.331	-0.533	0	40	CBAB	
C[C@H](O)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)O	1677746	HFDKLMISLDBFIP-WCBMZHEXSA-N	273.310	-0.060	0	40	CBAB	
CCCCC1([C@H](CO)OCC)C(=O)NC(=O)NC1=O	1710351	AYYVWQGOLRBYKA-QMMMGPOBSA-N	272.301	-0.074	0	40	CBAB	
CC(=O)OC[C@H](OC(C)=O)[C@@H]1OCO[C@@H]2COCO[C@H]12	5249514	QYHRJLJIFREXHO-RHYQMDGZSA-N	290.268	-0.404	0	40	CBAB	
COCCN(CCOC)C(=O)CN1CCN(C)CC1	22585659	FEWFILBSGDONGT-UHFFFAOYSA-N	273.377	-0.645	0	40	CBAB	
Cc1cc(C)n(C2CN([C@@H]3CS(=O)(=O)C[C@H]3O)C2)n1	71880693	CRQBUXKREFCQBQ-VXGBXAGGSA-N	285.369	-0.485	0	40	CBAB	
CCNC(=O)c1cc(N2CCO[C@H](C(N)=O)C2)ccn1	95958645	FRFZRAJTNJCBHD-NSHDSACASA-N	278.312	-0.478	0	40	CBAB	
CNC(=O)CN1CC[C@H]2CN(C(=O)c3cc[nH]n3)C[C@H]2C1	96081426	OZKYADGXOZBUEM-WDEREUQCSA-N	291.355	-0.450	0	40	CBAB	
COCC(=O)N1C[C@@H]2CN(C(=O)c3cnccn3)C[C@@H]2C1	96100340	SXKCZRSXLCPSJS-PHIMTYICSA-N	290.323	-0.347	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CN	218133133	CRJMXHAJWOXCEO-SRVKXCTJSA-N	284.337	-0.418	0	40	CBAB	
CNCC(=O)N1CCC2(CC1)Cc1c(O)nc(O)nc1O2	257216253	CTSFORLRVVKVCY-UHFFFAOYSA-N	294.311	-0.597	0	40	CBAB	
CNC(=O)[C@]1(C)CN(S(=O)(=O)N2CCCC2)CCO1	257248230	JCSZYLCUSOTBKM-NSHDSACASA-N	291.373	-0.836	0	40	CBAB	
COc1cccc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)c1	585283787	DRCBLYWBRWNRKI-RTXFEEFZSA-N	281.308	-0.207	0	40	CBAB	
Nc1nc2c(ncn2[C@@H]2CC[C@@H](CO)O2)c(=O)[nH]1	1614157	OCLZPNCLRLDXJC-WDSKDSINSA-N	251.246	-0.628	0	40	CBAB	
OC[C@@H](O)[C@@H](O)[C@H](O)c1cnn(Cc2ccccc2)n1	5774052	LFRIJEHIDUDBRU-JHJVBQTASA-N	279.296	-0.926	0	40	CBAB	
CO[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1OC	14590188	YLTDWADIGWTCSP-WOUKDFQISA-N	295.299	-0.672	0	40	CBAB	
O=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCO1	21964365	SBNMWDWPNCBSRV-IUCAKERBSA-N	253.258	-0.299	0	40	CBAB	
CC1(C)O[C@H]2O[C@H](CN3CCOCC3)[C@H](O)[C@H]2O1	34781527	HILJIAJPYYQBKT-LMLFDSFASA-N	259.302	-0.444	0	40	CBAB	
CS(=O)(=O)NCCNc1ccc(C(=O)O)cn1	36733349	XZLUTYLWUKOGGB-UHFFFAOYSA-N	259.287	-0.259	0	40	CBAB	
Cc1nn(C)c(C)c1NC(=O)C(=O)NC(C)(C)CO	40283076	WJQRQMLZZYPYKV-UHFFFAOYSA-N	268.317	-0.137	0	40	CBAB	
O=C(NCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](O)CN1	40854045	GGSSAAREGWLGTG-UWVGGRQHSA-N	264.281	-0.246	0	40	CBAB	
O=C(O)CN1C(=O)S/C(=C2/SC(=O)NC2=O)C1=O	65090553	OAZWNPWBIACFBD-ONEGZZNKSA-N	288.262	-0.039	0	40	CBAB	
COC[C@@](C)(O)CNC(=O)c1cccn(C)c1=O	70643814	WZMLQCPOGVGKOE-LBPRGKRZSA-N	254.286	-0.488	0	40	CBAB	
Cc1snnc1C(=O)N1CCN(S(C)(=O)=O)CC1	72239896	HZMSGSONRDDKNQ-UHFFFAOYSA-N	290.370	-0.436	0	40	CBAB	
C[C@H](N1CCN(S(N)(=O)=O)CC1)C(F)(F)F	96454025	MIVOMRBNJYIODR-LURJTMIESA-N	261.269	-0.242	0	40	CBAB	
Cc1nc(S(=O)(=O)N2CC[C@H](n3nccn3)C2)cn1C	253472286	LFLOUDRQBIYYAS-JTQLQIEISA-N	296.356	-0.044	0	40	CBAB	
Cc1nnsc1C(=O)N1CCN(C)[C@@H](C(=O)N(C)C)C1	257210263	BTWFJKFWOFCEBK-SECBINFHSA-N	297.384	-0.309	0	40	CBAB	
O=C(NC1CCOCC1)N1CC(CN2C(=O)CCC2=O)C1	618254150	INZDPCOWDUUFMX-UHFFFAOYSA-N	295.339	-0.044	0	40	CBAB	
CCn1cc([C@@H]2C[C@@H](C(=O)O)N(C)S(=O)(=O)N2)cn1	13997861	ZSCZTLVRDRBUDQ-IUCAKERBSA-N	288.329	-0.433	0	40	CBAB	
O=C(NCCN1CCOCC1)C(=O)NCc1cccs1	23972564	ZXHFUDUGSQANRX-UHFFFAOYSA-N	297.380	-0.187	0	40	CBAB	
CC(C)(C)OC(=O)NCCS(=O)(=O)CCO	34579559	BHYGDWGGIGRORN-UHFFFAOYSA-N	253.320	-0.082	0	40	CBAB	
NC(=O)[C@H]1C[C@@H](O)CN1CC(=O)NCCc1ccccc1	65606312	LLEJXMYYQUNKEK-CHWSQXEVSA-N	291.351	-0.734	0	40	CBAB	
CN1CCO[C@H](c2cncc(CCC(N)=O)n2)C1	72379103	PWWOIFMQZNCYPM-NSHDSACASA-N	250.302	-0.102	0	40	CBAB	
CCOC(=O)[C@H](C)N(C)S(=O)(=O)c1cnn(C)c1	75110657	RDXJZZWTCXUCTI-QMMMGPOBSA-N	275.330	-0.008	0	40	CBAB	
CC[C@@H]1CN(C(=O)CNC(=O)OC)CCN1C[C@H](C)O	107506478	JUDADZDEAQASPF-WDEREUQCSA-N	287.360	-0.354	0	40	CBAB	
COc1ccnc(N2CCN(Cc3ncnn3C)CC2)n1	172723627	ISBYRKPGUKSTDA-UHFFFAOYSA-N	289.343	-0.064	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2cc(C)on2)C1	257263444	LPYKGWJCXSUUIX-SNVBAGLBSA-N	280.328	-0.267	0	40	CBAB	
Cn1nc(C(=O)N2CC[C@]3(CCCO3)C(=O)C2)ccc1=O	585289926	XUBNZKXVXZGIOF-CQSZACIVSA-N	291.307	-0.256	0	40	CBAB	
CCOCC(=O)N(CC)C[C@@H]1COC[C@@H](O)[C@H]1O	643586288	UUBBATMPPARUDD-FOGDFJRCSA-N	261.318	-0.760	0	40	CBAB	
O=C(O)/C=C/C(=O)NCCCCNC(=O)/C=C/C(=O)O	1679082	ZLTXUIXUAWPYSU-GGWOSOGESA-N	284.268	-0.719	0	40	CBAB	
CO[C@@H]1O[C@@H](O)[C@@H](NC(=O)C(F)(F)F)C[C@@H]1O	4945842	QMQQKAKOUZFTNO-UNTFVMJOSA-N	259.180	-0.894	0	40	CBAB	
CNc1nc(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1C	14962271	SUURDKULGPGHGO-HLTSFMKQSA-N	255.274	-0.766	0	40	CBAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(O)nn1	23027239	YDVQFJXMHNYZSO-ZCFIWIBFSA-N	257.271	-0.901	0	40	CBAB	
Cc1nc2ncnn2c(C)c1CCC(=O)NS(C)(=O)=O	42278949	KCCMFPCVOAXQIG-UHFFFAOYSA-N	297.340	-0.250	0	40	CBAB	
Cc1ccc(S(=O)(=O)CC(=O)N2CCNC(=O)C2)cc1	48362352	PLWCVKHJESQSOW-UHFFFAOYSA-N	296.348	-0.273	0	40	CBAB	
CN(C)c1ccc(NC(=O)C[C@@H]2NC(=O)NC2=O)cn1	48421842	QVMZUXJNBJGLMV-QMMMGPOBSA-N	277.284	-0.316	0	40	CBAB	
O=C(O)CC[C@@H]1CCCCN1C(=O)Cn1cnnn1	50921486	ZRVWIGJHWRFIIQ-VIFPVBQESA-N	267.289	-0.081	0	40	CBAB	
COCCCNC(=O)CN1CCN(C[C@@H](C)O)[C@H](C)C1	71877531	VRTIVNOLVMAHAE-CHWSQXEVSA-N	287.404	-0.474	0	40	CBAB	
NS(=O)(=O)c1c[nH]c(C(=O)NC[C@@H]2CCCO2)c1	83756671	GPBKPJCIYFLMIO-ZETCQYMHSA-N	273.314	-0.429	0	40	CBAB	
O=C(Cn1cncn1)Nc1cc(-n2cccn2)ncn1	90614195	GDQXMHIOGHVLNX-UHFFFAOYSA-N	270.256	-0.108	0	40	CBAB	
CN1C(=O)C(C(=O)NCc2ccccc2)C(=O)N(C)C1=O	100326786	UDCLJNOYANEFJC-UHFFFAOYSA-N	289.291	-0.031	0	40	CBAB	
COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)CO)cc1	242547684	KSEYSJHBMBXCDU-UTUOFQBUSA-N	271.338	-0.105	0	40	CBAB	
CCCN([C@@H]1CC(=O)N(C)C1=O)S(=O)(=O)N(C)C	252484585	FZTUJXKLUGKUTR-MRVPVSSYSA-N	277.346	-0.738	0	40	CBAB	
CC[C@@H](C(=O)N1CC(=O)N(CCOC)C1)N(C)C	330442099	RHWODXSMZYSDJU-JTQLQIEISA-N	257.334	-0.399	0	40	CBAB	
O=C(Nc1ncnc2[nH]cnc12)N[C@@H]1C=CS(=O)(=O)C1	575422514	NFNUGNMEPMKZSN-ZCFIWIBFSA-N	294.296	-0.215	0	40	CBAB	
O=C(O)c1cccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	1423417	RWLAXRPGVCESFG-ZJUUUORDSA-N	271.294	-0.045	0	40	CBAB	
O=C(CCN1C(=O)CCC1=O)NC[C@@H]1CCCO1	11637738	ZOPASCUWXZANJA-VIFPVBQESA-N	254.286	-0.179	0	40	CBAB	
O=c1[nH]c2ccc(S(=O)(=O)NCCCO)cc2o1	11804495	JIWVCFXTAYUCEX-UHFFFAOYSA-N	272.282	-0.218	0	40	CBAB	
NC[C@@]1(O)C2CN3CCN(C2)CC1(c1ccccc1)C3	22457824	NVWYIFXXNZSWJO-UYSNPLJNSA-N	273.380	-0.125	0	40	CBAB	
CNCCCNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1	36298257	AINUJMLIJWQWCM-AOOOYVTPSA-N	265.379	-0.461	0	40	CBAB	
COc1ccccc1S(=O)(=O)N[C@H](CO)C(=O)O	37406685	CADBQZVCSROODR-SSDOTTSWSA-N	275.282	-0.581	0	40	CBAB	
CCOC(=O)CCNS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1	41684622	REMKMGBAQRYSOU-UWVGGRQHSA-N	294.373	-0.117	0	40	CBAB	
O=C(Cn1cc(C(=O)O)nn1)NCC(F)(F)F	50213028	FVVNTGNDFXOSDY-UHFFFAOYSA-N	252.152	-0.345	0	40	CBAB	
CN1CCO[C@H](CNCCC(=O)N2CCOCC2)C1	69568994	FAXLMIDQVDXTOK-GFCCVEGCSA-N	271.361	-0.845	0	40	CBAB	
CNC(=O)C[C@@H]1C[C@H]2CN(S(=O)(=O)N(C)C)C[C@H]2O1	96220041	CXPQHTVMQLPPHD-LPEHRKFASA-N	291.373	-0.982	0	40	CBAB	
CCn1nc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)cc1C	257265099	LXIBXFWZNUFLGS-LLVKDONJSA-N	293.371	-0.299	0	40	CBAB	
O=C(O)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1	1847771	LZRAAMHXKXNHEF-UHFFFAOYSA-N	282.251	-0.122	0	40	CBAB	
CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	4025673	TXAKGSVWAUXDOK-SYLRKERUSA-N	291.344	-0.863	0	40	CBAB	biogenic
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCOCC1	7983637	WCMGRTHUIUTEPU-UHFFFAOYSA-N	289.291	-0.451	0	40	CBAB	
NC(=O)CSc1nnc([C@H]2CCS(=O)(=O)C2)o1	14093034	XRTPFNRVJDTUGI-YFKPBYRVSA-N	277.327	-0.451	0	40	CBAB	
NC(=O)CCn1nnc(-c2ccc(C(N)=O)cc2)n1	21523515	OYQQWDIDEUMKKX-UHFFFAOYSA-N	260.257	-0.686	0	40	CBAB	
CCNC(=O)NC(=O)[C@H](C)N(C)CC(=O)N1CCCC1	24989155	JOSGZDMGEYCRRJ-JTQLQIEISA-N	284.360	-0.225	0	40	CBAB	
COCC(=O)NCCn1nc(-c2ccccn2)n(C)c1=O	38533275	LRGHNSHZMAAYOQ-UHFFFAOYSA-N	291.311	-0.594	0	40	CBAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCSC(F)(F)F	47387979	OQCUBYQYMKTRGW-UHFFFAOYSA-N	297.258	-0.094	0	40	CBAB	
CCOC[C@@H](O)CN1CCN(C(=O)COC)CC1	69739783	UCYUWVCUTJHKTD-NSHDSACASA-N	260.334	-0.826	0	40	CBAB	
C[C@@H](Cn1cccn1)NCCN1C(=O)CNC1=O	71879135	HGWKOGWSZVZXTN-VIFPVBQESA-N	251.290	-0.587	0	40	CBAB	
COC[C@@H]1CN(C(C)=O)CCN(S(C)(=O)=O)C1	257246249	ITHCECJTYMMLJL-SNVBAGLBSA-N	264.347	-0.627	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)CCN2CCCCCC2)C[C@H]1O	257334543	YGJPNBARWCJVDO-ZIAGYGMSSA-N	297.399	-0.040	0	40	CBAB	
O=C(NCc1ccccc1)C(=O)NC[C@@]1(O)CCOC1	390829051	CNFNISRVXCIZCA-AWEZNQCLSA-N	278.308	-0.430	0	40	CBAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)C(N)=O)cc1	408713443	YXPGICNSSHCHII-UHFFFAOYSA-N	285.325	-0.962	0	40	CBAB	
O=C(NCCOCCN1C(=O)CCC1=O)C1CC1	827698512	UJWKTHMCQVSPEI-UHFFFAOYSA-N	254.286	-0.322	0	40	CBAB	
Cn1cc(S(=O)(=O)NCc2ccco2)c(=O)n(C)c1=O	4337605	AXZBUUVLKXESTB-UHFFFAOYSA-N	299.308	-0.845	0	40	CBAB	
O=C(O)c1ccc(S(=O)(=O)N2CCOCC2)o1	6721282	KUFFIEBVYHIWTO-UHFFFAOYSA-N	261.255	-0.001	0	40	CBAB	
CN(C)C(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1C	32508599	OROFXOMGBAJCDB-HTQZYQBOSA-N	291.398	-0.725	0	40	CBAB	
O=C(Cn1cnnn1)NC[C@H]1COc2ccccc2O1	44816139	COIBKGNXZLBUJW-VIFPVBQESA-N	275.268	-0.371	0	40	CBAB	
C[C@H](CN1CCOCC1)NC(=O)C1=NN(C)C(=O)CC1	44940485	LBXXHPRBCBRXFF-SNVBAGLBSA-N	282.344	-0.569	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)N2CC[C@H](N)C2)C[C@H](C)O1	50242360	XSYYGWPTRMLMRF-GUBZILKMSA-N	263.363	-0.627	0	40	CBAB	
CN(CC1CCN(CCO)CC1)C[C@@H](O)Cn1cccn1	71877580	CQMJUNWGGBZXKT-OAHLLOKOSA-N	296.415	-0.120	0	40	CBAB	
NS(=O)(=O)N1CCN(c2cccc(F)n2)CC1	72297726	JMMNEZKNWULSHV-UHFFFAOYSA-N	260.294	-0.454	0	40	CBAB	
CNC(=O)[C@]1(C)CN(Cc2nccn2C)CCO1	72355881	MLAFYQLYRDCSGR-LBPRGKRZSA-N	252.318	-0.243	0	40	CBAB	
CS(=O)(=O)N1CCOC[C@@H](Cc2cccnn2)C1	72381726	GERXUBXWXDIIDL-JTQLQIEISA-N	271.342	-0.073	0	40	CBAB	
Cc1n[nH]c([C@H]2CN(C(=O)Cn3cncn3)CCO2)n1	78881370	GRXZOCUNMWEELO-SECBINFHSA-N	277.288	-0.695	0	40	CBAB	
COCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1c[nH]cn1	96081248	YEIKMQGVRKNBEJ-MNOVXSKESA-N	278.312	-0.129	0	40	CBAB	
O=C1NCCO[C@H]2CN(C(=O)Cc3ccccn3)CC[C@@H]12	96209562	HEILDOPGSQBHQX-OLZOCXBDSA-N	289.335	-0.012	0	40	CBAB	
CO[C@H]1CNC[C@H]1NC(=O)CCc1cnn(C)c1C	195553997	PAYZBVGYNIUQBE-NEPJUHHUSA-N	266.345	-0.236	0	40	CBAB	
CC(C)=CCNC(=O)N1CCO[C@H](CN(C)CC(N)=O)C1	276644104	SUFVPSLHJXHLJP-GFCCVEGCSA-N	298.387	-0.220	0	40	CBAB	
Cn1ccnc(N2CCO[C@H](C(=O)N3CCCC3)C2)c1=O	1889095445	FQWREPWSFILMBN-NSHDSACASA-N	292.339	-0.392	0	40	CBAB	
O=C(O)COC(=O)[C@H](NC(=O)CO)c1ccccc1	2060999736	UCUCIFORLZGQSR-LLVKDONJSA-N	267.237	-0.536	0	40	CBAB	
NC(=O)C(NC(=O)c1ccc(Br)o1)C(N)=O	12790719	BFOZKNSXHCWBFG-UHFFFAOYSA-N	290.073	-0.889	0	40	CBAB	
CCC(NCCCO)=C1C(=O)N(C)C(=O)N(C)C1=O	20028335	CSTPFPOVGSUNII-UHFFFAOYSA-N	269.301	-0.327	0	40	CBAB	
C[C@]1(C2CC2)NC(=O)N(CN2CCOCC2)C1=O	24682645	XBYQEHBTHWKTAN-GFCCVEGCSA-N	253.302	-0.003	0	40	CBAB	
CC(C)(C)C(=O)NCC(=O)N1CCO[C@@H](C(=O)O)C1	43700989	ANJOURVXULMYQM-MRVPVSSYSA-N	272.301	-0.539	0	40	CBAB	
O=C(NCCCn1cccn1)N[C@H]1CCS(=O)(=O)C1	47594958	PIHMSYOZMDJJBN-JTQLQIEISA-N	286.357	-0.241	0	40	CBAB	
C[C@@H](NC[C@@H]1CN(C)CCO1)C(=O)N1CCCC1	69493324	HCLPSIAEWGVHEN-VXGBXAGGSA-N	255.362	-0.083	0	40	CBAB	
CN1CCC[C@@H](c2nnc3n2CCN(CC(N)=O)CC3)C1	72367797	DQNRMGQSHWBMDD-LLVKDONJSA-N	292.387	-0.569	0	40	CBAB	
CN(C)CCNC(=O)C(=O)NCC[C@H](O)C(C)(C)C	75157838	RJLOIBQOUJFYOI-JTQLQIEISA-N	273.377	-0.423	0	40	CBAB	
O=C(Cc1c[nH]cn1)N1CC[C@@](O)(CN2CCOCC2)C1	257236044	HAONSICZOCNGCQ-CQSZACIVSA-N	294.355	-0.752	0	40	CBAB	
CC(=O)N1CCN(Cc2csc(C)n2)C[C@H]1C(N)=O	257263207	LOXBDEPLERFTEY-NSHDSACASA-N	282.369	-0.030	0	40	CBAB	
CCN(C(=O)c1ccnc(C)c1)[C@@H]1COC[C@@H](O)[C@H]1O	643585455	MFRCBTNYIFBHAL-UPJWGTAASA-N	280.324	-0.027	0	40	CBAB	
C=Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	493906	KPBSCUQCXRNOGT-UHFFFAOYSA-N	277.284	-0.640	0	40	CBAB	
C[C@@]12C=C[C@@]3(O1)[C@@H](C(=O)N1CCCO[C@@H]13)[C@H]2C(=O)O	4045352	JYQCSJSOEZQAJI-YMEVDKQGSA-N	265.265	-0.011	0	40	CBAB	
NC(=O)CNC(=O)CCC(=O)Nc1cccnc1	4663473	LXHMKVNACMNXHL-UHFFFAOYSA-N	250.258	-0.598	0	40	CBAB	
O=C(O)C[C@H](NC[C@@H](O)COc1ccccc1)C(=O)O	5604084	IYOBRPYAMVJOPX-KOLCDFICSA-N	283.280	-0.056	0	40	CBAB	
O=C(/C=c1/sc2n(c1=O)CCN=2)Nc1ccccc1	6344440	RQGXKWVCENBSRG-CSKARUKUSA-N	273.317	-0.038	0	40	CBAB	
CNC(=O)Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O	6540020	INNATXCEVYZPBR-UHFFFAOYSA-N	299.352	-0.621	0	40	CBAB	
Cc1ccc(-c2nnc3c(n2)c(=O)n(C)c(=O)n3C)o1	6668340	NVBUKZABJGSXPY-UHFFFAOYSA-N	273.252	-0.009	0	40	CBAB	
CN1C(=O)C=C(Nc2ccc(S(N)(=O)=O)cc2)C1=O	11613084	VYOKPJSITWPTGE-UHFFFAOYSA-N	281.293	-0.372	0	40	CBAB	
Cn1nnc2c(=O)n(CC(=O)N3CCCCCC3)cnc21	13531102	ABKPWRJYYLEHCP-UHFFFAOYSA-N	290.327	-0.072	0	40	CBAB	
CC[C@@H](C)NC(=O)CN1CCN([C@@H](C)C(=O)O)CC1	51659443	MYLRDEWZDCUIEC-MNOVXSKESA-N	271.361	-0.008	0	40	CBAB	
CS(=O)(=O)N1CCC(NC(=O)c2ncccc2O)CC1	65576195	NKQBMUYWFWYQBA-UHFFFAOYSA-N	299.352	-0.059	0	40	CBAB	
Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[nH]c1=O	197538508	PISWNSOQFZRVJK-RNJXMRFFSA-N	258.299	-0.145	0	40	CBAB	
CCCc1cc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)n(C)n1	585286444	YIYOGHTXDNULAR-WQAKAFBOSA-N	297.355	-0.529	0	40	CBAB	
CC(C)NC(=O)[C@@H](C)N1CCN(Cc2ncnn2C)CC1	2086866003	FTEPKJOULKMBCY-GFCCVEGCSA-N	294.403	-0.154	0	40	CBAB	
COC(=O)C[C@H]1CS(=O)(=O)C[C@@H]1CC(=O)OC	1235656	HIESNQRDMGFRDQ-YUMQZZPRSA-N	264.299	-0.227	0	40	CBAB	
CC(C)C[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)O	1786141	JYOAXOMPIXKMKK-JGVFFNPUSA-N	259.306	-0.805	0	40	CBAB	endogenous,in-man
CCOC(=O)C(C(=O)OCC)n1ccc(=O)[nH]c1=O	2472773	VMEIEMUNVIUUOM-UHFFFAOYSA-N	270.241	-0.796	0	40	CBAB	
CCNC(=O)NC(=O)CSc1nc(N)cc(N)n1	3524596	GLYBPSZIHZKTTF-UHFFFAOYSA-N	270.318	-0.421	0	40	CBAB	
N=C1NC(=O)[C@H](CC(=O)NCCCC(=O)O)S1	4223093	VXVZGYQIUFVNAZ-YFKPBYRVSA-N	259.287	-0.476	0	40	CBAB	
CN(C(=O)c1nccnc1N)[C@@H]1CCS(=O)(=O)C1	40477679	JXKITCAAYKEFFZ-SSDOTTSWSA-N	270.314	-0.682	0	40	CBAB	
O=S(=O)(NC[C@H]1CCOC1)N1CCOCC1	48333441	NROVREXZLUWLQQ-SECBINFHSA-N	250.320	-0.811	0	40	CBAB	
CCONC(=O)C1CCN(S(C)(=O)=O)CC1	49346550	ZEMAOFHFYQJJGC-UHFFFAOYSA-N	250.320	-0.274	0	40	CBAB	
CCN(CC)C(=O)CN(C)[C@H]1CCS(=O)(=O)C1	60554817	MOPXHQIKZGYPSF-JTQLQIEISA-N	262.375	-0.026	0	40	CBAB	
C[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)[C@@H]1CN	70177288	ATXISHASUYXPMM-GHMZBOCLSA-N	277.390	-0.377	0	40	CBAB	
CSc1nnc(CCn2ccc(=O)[nH]c2=O)o1	75490422	PLALZXLIHIMUDC-UHFFFAOYSA-N	254.271	-0.116	0	40	CBAB	
CCn1nc(CO)c2c1CCN(C[C@]1(O)CCNC1)C2	77505426	XKCMIKDFALUAMP-AWEZNQCLSA-N	280.372	-0.522	0	40	CBAB	
CC[C@@H]1CN(CC(=O)NC(N)=O)CCN1CCOC	105835921	FSFNHIGOHWTNSZ-SNVBAGLBSA-N	272.349	-0.776	0	40	CBAB	
C=CC(=O)O[C@@H]1CO[C@@H]2[C@H](OC(=O)C=C)CO[C@H]12	201441696	WGBBKFUVBMZIJK-GAJNKVMBSA-N	254.238	-0.020	0	40	CBAB	
O=C1C[C@H](C(F)(F)F)S(=O)(=O)C[C@H](C(=O)O)N1	225806439	MQCHYVXLSULOKQ-QWWZWVQMSA-N	275.204	-0.695	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)c2ccnn2C(C)C)C[C@H]1O	257211194	BXVWVTPPWKDNFA-ZYHUDNBSSA-N	280.328	-0.215	0	40	CBAB	
Cc1noc(CN2CCN([C@H]3CCNC3)C2=O)n1	582469066	KJXQENTYNUPRRD-VIFPVBQESA-N	251.290	-0.022	0	40	CBAB	
COC[C@H]1CN(C)C[C@@]12CCN(C(=O)c1ncn(C)n1)C2	585102998	OARIOTPPULVYTC-BXUZGUMPSA-N	293.371	-0.145	0	40	CBAB	
N=C(N)N1CCN(C[C@@H](O)COc2ccccc2)CC1	323296	GYSWCBIRFLAWSS-GFCCVEGCSA-N	278.356	-0.063	0	40	CBAB	
NS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1	1628290	CXYJOKAZIWXRHN-UHFFFAOYSA-N	254.267	-0.013	0	40	CBAB	
CCOCCS(=O)(=O)CS(=O)(=O)CCOCC	1679034	BSNGYRWBWCBJIG-UHFFFAOYSA-N	288.387	-0.154	0	40	CBAB	
COP(=O)(OC)OC1C(=O)NC(=O)NC1=O	1680554	HVRCJMKUAYWIKC-UHFFFAOYSA-N	252.119	-0.862	0	40	CBAB	
CS(=O)(=O)c1ccc(NN)c(S(C)(=O)=O)c1	1711704	PKDDCIXNDZLQGW-UHFFFAOYSA-N	264.328	-0.221	0	40	CBAB	
CC(=O)OCC(CCn1ccc(=O)[nH]c1=O)COC(C)=O	1729974	BCDZYJLFIIXARX-UHFFFAOYSA-N	298.295	-0.331	0	40	CBAB	
O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O	3120959	JRDBISOHUUQXHE-UHFFFAOYSA-N	255.138	-0.126	0	40	CBAB	biogenic
OC[C@@H]1O[C@@H](Oc2cccc(Cl)c2)[C@H](O)[C@H](O)[C@@H]1O	4021973	YLHUCWGBYLKMNO-VSSNEEPJSA-N	290.699	-0.481	0	40	CBAB	
C[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(=O)c1ccccc1	5341261	FTVCEHPWVJXFPG-FXAPSIEYSA-N	281.308	-0.714	0	40	CBAB	
Cc1cc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)nn1C	27970994	GXRSLFXXSDOSJU-UHFFFAOYSA-N	277.284	-0.622	0	40	CBAB	
COC(=O)[C@H]1C(O)[C@H](C(=O)OC)[C@H](C)N(C)[C@H]1C	31689323	BMQASILGIDNWMH-RBXMUDONSA-N	259.302	-0.352	0	40	CBAB	in-vitro
CCN(C(=O)CN1C[C@H](O)C[C@@H]1C(N)=O)c1ccccc1	65488741	QQOKZLSKRAHOFF-CHWSQXEVSA-N	291.351	-0.040	0	40	CBAB	
COC(=O)c1c[nH]nc1S(=O)(=O)N1CCC(N)CC1	96517044	BTYCQHXEBNUMLQ-UHFFFAOYSA-N	288.329	-0.692	0	40	CBAB	
CNC(=O)CN(C)C(=O)c1cc2c(=O)[nH]c(C)cn2n1	206635300	FVSPNMYQDPRPOD-UHFFFAOYSA-N	277.284	-0.851	0	40	CBAB	
Cc1ncc(S(=O)(=O)N2CCOC[C@H]2C(=O)O)s1	230108929	GMRBQJZMTXFVRR-ZETCQYMHSA-N	292.338	-0.074	0	40	CBAB	
CN(C[P@](=O)(O)CN1CCOCC1)S(C)(=O)=O	1058897	ZPZGQNJUVWUQFT-UHFFFAOYSA-N	286.290	-0.605	0	40	CBAB	
CCOC(=O)[C@@H]1C(=O)C(=O)N(C(C)C)[C@@H]1C(=O)OCC	1685600	CEXTYTCTBMGGJK-IUCAKERBSA-N	285.296	-0.083	0	40	CBAB	
Cn1c(=O)c2[nH]c(N3CCCC[C@H]3CO)nc2n(C)c1=O	4818588	QWQCOSSOOBSGRV-QMMMGPOBSA-N	293.327	-0.689	0	40	CBAB	
CN(C)CCCNC(=O)c1nn(C)cc1C(=O)O	12397403	YEMWJUZXUHMMMZ-UHFFFAOYSA-N	254.290	-0.200	0	40	CBAB	
COC(=O)Cc1nn(CC(N)=O)c(=O)c2ccccc12	40384861	KTQPQIJLMOUKCA-UHFFFAOYSA-N	275.264	-0.403	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NCCn1ccnc1	41979633	ZYOCVBOSARGXKB-SNVBAGLBSA-N	286.357	-0.577	0	40	CBAB	
C[C@@H]1CN(C(=O)[C@H]2CCCN2S(C)(=O)=O)CCO1	44893924	OPJUIJNNNLWMGB-NXEZZACHSA-N	276.358	-0.342	0	40	CBAB	
CS(=O)(=O)N1CC(C(=O)Nc2ccc(C(N)=O)cc2)C1	70817970	XICFAZBZQWQTEM-UHFFFAOYSA-N	297.336	-0.385	0	40	CBAB	
CN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1csnn1	96081177	ICLQRCYFSQJXNS-HTQZYQBOSA-N	252.299	-0.017	0	40	CBAB	
Cc1nc(CN2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)cs1	257281061	ONLQQDBPTIQAAM-NXEZZACHSA-N	291.398	-0.454	0	40	CBAB	
O=C(N1CCOCC1)N1C[C@H]2C[C@H]1CS2(=O)=O	321485171	HAPBEOPTWJGCKD-DTWKUNHWSA-N	260.315	-0.690	0	40	CBAB	
O=C(CCOc1cccc(F)c1)N[C@@H]1COC[C@@H](O)[C@H]1O	585285901	TXEWOBRHOZEAIB-BZPMIXESSA-N	299.298	-0.169	0	40	CBAB	
OCCN(CCO)C[C@H](O)COC1CCCCC1	3156480	FFGCRJAEFPOBBK-LBPRGKRZSA-N	261.362	-0.017	0	40	CBAB	
OC[C@@H]1O[C@H](n2nnc3ccccc32)[C@H](O)[C@@H]1O	5049023	FVOKDLHCFYDWMQ-ZDCRXTMVSA-N	251.242	-0.957	0	40	CBAB	
CN(CC(=O)OCc1nc(N)nc(N)n1)c1ncccn1	23199601	VRTJJRFTXOCRNO-UHFFFAOYSA-N	290.287	-0.994	0	40	CBAB	
C[C@@H]1CN(C(=O)CN(C)S(C)(=O)=O)C[C@@H](C)O1	40505126	TZUCICUPZAMNOJ-RKDXNWHRSA-N	264.347	-0.486	0	40	CBAB	
Cc1ccc(S(=O)(=O)N2CC[C@H](N)C2)cc1C(N)=O	50242299	DTHJFIPFFSZGQW-VIFPVBQESA-N	283.353	-0.184	0	40	CBAB	
CCCn1nnnc1CN(CCOC)[C@H](C)C(N)=O	69587482	GAAGKPWABKJSRE-SECBINFHSA-N	270.337	-0.595	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)c2nccnc2N)CC1	71882228	OFZQFAJDKSRNLQ-JTQLQIEISA-N	279.344	-0.413	0	40	CBAB	
CCc1nc2nnc3c(=O)n(NC(C)=O)ccc3n2n1	72466725	BBVBUZOREZCMOQ-UHFFFAOYSA-N	273.256	-0.513	0	40	CBAB	
CC1(C)[C@H]2OCC[C@@H]2[C@H]1NCCNS(C)(=O)=O	85631051	VWAICUAYXWOZPS-BBBLOLIVSA-N	262.375	-0.061	0	40	CBAB	
COCCNCC(=O)N1C[C@@H](C(N)=O)CC[C@H]1C	92495999	UGDVXTUNAQYGTO-ZJUUUORDSA-N	257.334	-0.665	0	40	CBAB	
CC(=O)N1CCC2(CC1)CC(C(=O)N1CCNCC1)=NO2	96268153	WKGFIOBNVDDJIU-UHFFFAOYSA-N	294.355	-0.424	0	40	CBAB	
Cc1noc(-c2ccc3nn(CC(=O)O)c(=O)n3c2)n1	96516048	ZTJMVVMMBSBKDV-UHFFFAOYSA-N	275.224	-0.061	0	40	CBAB	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)[C@@H]2C[C@@H](O)[C@@H]1[C@@H]2O	100131553	YFHPVBNHISPGEM-KVEIKIFDSA-N	273.285	-0.199	0	40	CBAB	
C[C@@H](CN1CCN(C)CC1)NC(=O)c1ccnn1C	106815834	MWSQTDICYTXGLE-NSHDSACASA-N	265.361	-0.214	0	40	CBAB	
CCC(=O)NCCN(C=O)[C@H]1CCS(=O)(=O)C1	217410172	ZWPBKRKYOBRBJK-VIFPVBQESA-N	262.331	-0.842	0	40	CBAB	
Cn1nc(C(=O)N[C@@H]2CC[C@H]3OCCO[C@@H]3C2)ccc1=O	245174029	YGWXDVNLVXMWRX-YUSALJHKSA-N	293.323	-0.153	0	40	CBAB	
CO[C@@H](C)CS(=O)(=O)N[C@H](C)C(=O)N1CCOCC1	252487669	HZGNHAXAXNRWDP-VHSXEESVSA-N	294.373	-0.812	0	40	CBAB	
CCn1ncc(S(=O)(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)c1C	257203969	ASKNPEMLEDATNU-FXPVBKGRSA-N	289.357	-0.626	0	40	CBAB	
Cn1cc(N2CCN(Cc3cn(C)nn3)CC2=O)cn1	328666693	KNHHYQFPSGMWAY-UHFFFAOYSA-N	275.316	-0.603	0	40	CBAB	
COC[C@H]1CCCN1C[C@@H]1OC[C@H](NC(C)=O)[C@H]1O	514289135	VPVMIVMIJWMXOR-MROQNXINSA-N	272.345	-0.638	0	40	CBAB	biogenic,in-vitro
Cn1c(=O)c2nc(SCCO)n(C)c2n(C)c1=O	1646414	MDEPBWDZHDIUPA-UHFFFAOYSA-N	270.314	-0.945	0	40	CBAB	
Cc1cc(NC(=O)Cn2cnc3c(cnn3C)c2=O)[nH]n1	4169898	PCDMSNCKWAMBNE-UHFFFAOYSA-N	287.283	-0.200	0	40	CBAB	
COC(=O)CCNC(=O)[C@H]1CSC(C)(C)N1C=O	5351220	YRFXWTLTAVJMFJ-MRVPVSSYSA-N	274.342	-0.024	0	40	CBAB	
O=C(NCCO)c1nn(-c2ccccc2)nc1CO	20869297	YTHNIGWVZOZYMI-UHFFFAOYSA-N	262.269	-0.518	0	40	CBAB	
CCn1c(SCc2nc(N)nc(N(C)C)n2)n[nH]c1=O	21977709	AAUREUYEJGEFET-UHFFFAOYSA-N	296.360	-0.283	0	40	CBAB	
CCOc1nc(=O)c(C)cn1[C@H]1C[C@@H](O)[C@@H](CO)O1	22059185	ALVZYWVHJVQICM-OPRDCNLKSA-N	270.285	-0.409	0	40	CBAB	in-vitro
O=S(=O)(NC[C@@H]1CCCO1)N1CCOCC1	40488176	PJWCAPVZFHTSFE-VIFPVBQESA-N	250.320	-0.668	0	40	CBAB	
CC1(C)[C@@H](C(=O)Nc2c[nH]c(=O)[nH]c2=O)[C@H]1C(=O)O	61721512	HGMIOBADWSHESY-RITPCOANSA-N	267.241	-0.642	0	40	CBAB	
O=C(CSc1nnc(O)[nH]c1=O)NC[C@H]1CCCO1	71405388	OYKADJAEHOMHCZ-ZCFIWIBFSA-N	286.313	-0.742	0	40	CBAB	
C[C@@H]1CN(C(=O)CN2CCC(=O)NC2=O)C[C@@H]1N(C)C	95961647	JVAWFXOAKSFCPY-ZJUUUORDSA-N	282.344	-0.663	0	40	CBAB	
CN(C)S(=O)(=O)N(C)CC(=O)N1CCCCC1	225962943	RHEXPSYBNIPICA-UHFFFAOYSA-N	263.363	-0.263	0	40	CBAB	
CO[C@H](C)CS(=O)(=O)N[C@@H](C)C(=O)N1CCOCC1	252487670	HZGNHAXAXNRWDP-ZJUUUORDSA-N	294.373	-0.812	0	40	CBAB	
O=c1nc(O)c(Br)cn1[C@H]1CNC[C@@H]1O	257247250	IYDOGPQSNSBJGC-WDSKDSINSA-N	276.090	-0.783	0	40	CBAB	
Cn1ccc(=O)c(B(O)OC(C)(C)C(C)(C)O)c1	352067580	GBAYZCXARLIOFV-UHFFFAOYSA-N	253.107	-0.361	0	40	CBAB	
CS(=O)(=O)[C@@]12CCCN1C(=O)[C@H]1CCCN1C2=O	1562996	XAJYWWXBPOIUPF-LDYMZIIASA-N	272.326	-0.646	0	40	CBAB	
COC(=O)c1ccn(CSc2nncn2N)n1	2554026	PGHXAGDUDQAEPA-UHFFFAOYSA-N	254.275	-0.275	0	40	CBAB	
COC(=O)CSc1nnc2[nH]c(=O)cc(C)n12	4249979	KKLLGTAZQJNUHY-UHFFFAOYSA-N	254.271	-0.009	0	40	CBAB	
CN(C)S(=O)(=O)N[C@H](C(=O)O)[C@@H](O)c1ccccc1	5509112	PMZZXSSRVVWKEH-UWVGGRQHSA-N	288.325	-0.431	0	40	CBAB	
CN(C)C[P@](=O)(O)C[C@H](CC(=O)O)C(=O)O	20264675	GNRDXEFFZNXAFL-LURJTMIESA-N	253.191	-0.049	0	40	CBAB	
C[C@@]1(NC(=S)OC[C@@H]2CO2)CCS(=O)(=O)C1	40168254	MBZNMMSAVOCGBJ-IONNQARKSA-N	265.356	-0.147	0	40	CBAB	
CS(=O)(=O)NC(=O)Cn1cnc2ccc(F)cc2c1=O	40544111	OASGNUCDNSJPPT-UHFFFAOYSA-N	299.283	-0.389	0	40	CBAB	
O=C1C[C@@H]2[C@@H](CCN2C(=O)c2ccncc2)N1CCO	96081272	DZMKIDAHANAPEO-VXGBXAGGSA-N	275.308	-0.111	0	40	CBAB	
CC(=O)N1CCN(C(=O)C(C)C)C[C@]2(CNC(=O)C2)C1	96143287	MPPCRPBEYIWCDW-CQSZACIVSA-N	281.356	-0.161	0	40	CBAB	
CC(C)N1CCN(C(=O)c2cccnc2N)[C@@H](C(N)=O)C1	257279296	OFZDFYFTSHJYHY-LLVKDONJSA-N	291.355	-0.316	0	40	CBAB	
CN(C(=O)COCC(=O)O)[C@@H]1CC[S@](=N)(=O)C1	725351516	NANMSRYAJZDTNQ-GJEGPGMTSA-N	264.303	-0.635	0	40	CBAB	
CCOC(=O)CNCCC1(CC)C(=O)NC(=O)NC1=O	1752257	PFZMDFYTIHCQDS-UHFFFAOYSA-N	285.300	-0.708	0	40	CBAB	
COC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C	4942221	HOBNDDIRFNEDMK-UHFFFAOYSA-N	295.320	-0.103	0	40	CBAB	
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCN1CCNCC1	22458553	KDARPBVDZSKVMZ-MPZDIEGVSA-N	275.352	-0.301	0	40	CBAB	
O=C(NCc1nnc2n1CCC2)[C@H]1CC(=O)N(C2CC2)C1	43966436	IDTAMMXZFNTQDS-VIFPVBQESA-N	289.339	-0.149	0	40	CBAB	
CCOCCn1c(N)nc2c1c(=O)n(C)c(=O)n2C	72226893	KUTAOUVTSHOMFH-UHFFFAOYSA-N	267.289	-0.948	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2cnoc2C)[C@@H]2CCO[C@H]12	108525358	PNJHPKVAXRFTMY-HBNTYKKESA-N	279.296	-0.041	0	40	CBAB	
O=C1C[C@@H](C(F)F)S(=O)(=O)C[C@H](C(=O)O)N1	225806572	UEQBGTQHFZHXIY-DMTCNVIQSA-N	257.214	-0.992	0	40	CBAB	
O=C(O)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]2OCCCN2C(=O)[C@H]13	245204891	IUOYQEHMOHDDDU-HSGHIRBMSA-N	251.238	-0.401	0	40	CBAB	
Cc1ccn(CCC(=O)N2C[C@@H]3OCC(=O)N(C)[C@H]3C2)n1	257253363	JYOZRMJNTQMRTI-RYUDHWBXSA-N	292.339	-0.350	0	40	CBAB	
NCCCC(=O)N1CC[C@]2(Cc3c(N)nc(N)nc3O2)C1	257304848	SNJUUZNUPBTSPE-ZDUSSCGKSA-N	292.343	-0.714	0	40	CBAB	
O=C(O)CCC(=O)NCCOC(=O)CCC(=O)O	1571824	MPHWCLDPGAENIW-UHFFFAOYSA-N	261.230	-0.625	0	40	CBAB	
CC(NCCc1cnc[nH]1)=C1C(=O)N(C)C(=O)N(C)C1=O	6904195	RPGUOMAFONMUIL-UHFFFAOYSA-N	291.311	-0.134	0	40	CBAB	
N[C@H](CC(=O)O)c1cnc(N2CCOCC2)nc1	8730943	KSKVNTDCSRZNIL-SECBINFHSA-N	252.274	-0.212	0	40	CBAB	
COC(=O)C(C(C)=O)(N1CCOCC1)N1CCOCC1	19323854	XEFJQKQRQHJQEZ-UHFFFAOYSA-N	286.328	-0.891	0	40	CBAB	
Cc1cc(CNC(=O)C[C@H]2C(=O)NCCN2C)[nH]n1	19566688	KSWDSTCJUCDCRS-JTQLQIEISA-N	265.317	-0.845	0	40	CBAB	
CNC(=O)NC(=O)CCN1CCN(c2cnccn2)CC1	26171065	FCWTUQVMVUZKSQ-UHFFFAOYSA-N	292.343	-0.556	0	40	CBAB	
NC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)o1	32628991	JJUHFYRMQKNGEB-ZCFIWIBFSA-N	288.281	-0.384	0	40	CBAB	
COCCCNC(=O)CN1CCN(c2ncccn2)CC1	32774722	FCACSHJAFQGUJN-UHFFFAOYSA-N	293.371	-0.249	0	40	CBAB	
CCOC(=O)[C@H](C)CNS(=O)(=O)c1cnn(C)c1	79112619	JWCZEIKVCVSBFE-MRVPVSSYSA-N	275.330	-0.102	0	40	CBAB	
NC(=O)N1CCn2c(CNC(=O)C3CC3)cnc2C1	96201187	XUDQXNZDYUIVGV-UHFFFAOYSA-N	263.301	-0.196	0	40	CBAB	
COc1cncc(O[C@H]2CCN(S(C)(=O)=O)C2)n1	225396477	YOYSKIOPZLEEDF-QMMMGPOBSA-N	273.314	-0.102	0	40	CBAB	
CCCN(C(=O)Cc1cnn(C)c1)[C@@H]1CC(=O)N(C)C1=O	252479235	BBVPTLZQTOURGW-LLVKDONJSA-N	292.339	-0.042	0	40	CBAB	
O=C(NCCn1nc2c(cc1=O)CCC2)c1cc[nH]n1	585150610	XWMWTABIDPUZSU-UHFFFAOYSA-N	273.296	-0.115	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)CCCn2cncn2)[C@@H]1O	585287262	WCKQDQQSGUMTGO-WZRBSPASSA-N	298.343	-0.709	0	40	CBAB	
C[C@H]1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@H](O)[C@H](O)[C@H]1O	1856103	WOQRPBXJCRJRBC-YKWXUGINSA-N	283.280	-0.376	0	40	CBAB	
CC(=O)c1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4557389	DEVVKVWCFXPLGG-MRTXSQPYSA-N	298.291	-0.932	0	40	CBAB	
CN(C)C(=O)C1CCN(S(=O)(=O)N(C)C)CC1	10330445	VDZZOIANRGCXPL-UHFFFAOYSA-N	263.363	-0.407	0	40	CBAB	
CCCn1nc(C(=O)NCC(=O)NC(C)C)ccc1=O	21557421	ZXALEFUQEMPFJC-UHFFFAOYSA-N	280.328	-0.092	0	40	CBAB	
CO[C@@H]1CN[C@H](C(=O)N2CCN(c3ncccn3)CC2)C1	40630400	PWGNILJUAZQAAX-RYUDHWBXSA-N	291.355	-0.498	0	40	CBAB	
Cc1cc(C(=O)NCC(=O)N2CCN(C)CC2)n(C)n1	40757557	PSJWMBKZCSTHDU-UHFFFAOYSA-N	279.344	-0.768	0	40	CBAB	
O=S1(=O)CC[C@@H](CNC[C@@H]2CNc3ccnn3C2)C1	58325214	RXDZSQSJSNFFDU-WDEREUQCSA-N	284.385	-0.051	0	40	CBAB	
CN1CCCN(C(=O)NC[C@H]2CCS(=O)(=O)C2)CC1	65439930	WGDAVDFUXICYHC-LLVKDONJSA-N	289.401	-0.232	0	40	CBAB	
Cc1cc(NC(=O)[C@@H](C)N)n([C@@H]2CCS(=O)(=O)C2)n1	72220459	CBGDPRNDOTVXLK-RKDXNWHRSA-N	286.357	-0.163	0	40	CBAB	
COC(=O)C1CCN(c2nccn3nnnc23)CC1	72311007	CUSFYQKNIVKMAO-UHFFFAOYSA-N	262.273	-0.091	0	40	CBAB	
C[C@@H](Cn1cccn1)NC(=O)Cc1nonc1N	72390460	QIRGVAMYLLGYGF-ZETCQYMHSA-N	250.262	-0.404	0	40	CBAB	
Cc1n[nH]c([C@H]2CN(CCn3cncn3)CCO2)n1	89708939	YMPXUQHKPOZFQP-SNVBAGLBSA-N	263.305	-0.222	0	40	CBAB	
CN(C)C(=O)c1n[nH]c2c1CN(S(C)(=O)=O)CC2	90608800	ZGTKFWXRBRFVGV-UHFFFAOYSA-N	272.330	-0.571	0	40	CBAB	
Cn1cc(C(=O)NC[C@H]2OC[C@@H]3CCNC[C@H]23)cn1	96056284	MCCPIZCXYNIINN-ZMLRMANQSA-N	264.329	-0.226	0	40	CBAB	
CCCn1[nH]cc/c1=N\C(=O)Cn1cnc(C(=O)OC)n1	101087167	VSFBCGQQSBUEOP-OQLLNIDSSA-N	292.299	-0.268	0	40	CBAB	
CC(=O)N[C@H]1CN(C)C2(CCN(CCO)CC2)C1	205699678	PMWNTQXALLXQBM-GFCCVEGCSA-N	255.362	-0.347	0	40	CBAB	
COc1nccn2c(CNC(=O)c3ccn[nH]3)nnc12	240178564	ZAFFYBPNVQPPNO-UHFFFAOYSA-N	273.256	-0.214	0	40	CBAB	
COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)CN)cc1	252514322	CGGWYKDEXDZBRG-UTUOFQBUSA-N	270.354	-0.138	0	40	CBAB	
Cn1cnnc1CN1CCCN(S(=O)(=O)C2CC2)CC1	549075155	MQOSBODSQDBXFF-UHFFFAOYSA-N	299.400	-0.185	0	40	CBAB	
Cn1cnnc1CN1CCN(c2cnsn2)CC1	1889083298	JBEPZHUHAIQHIA-UHFFFAOYSA-N	265.346	-0.011	0	40	CBAB	
CS(=O)(=O)NCCOc1ccc(S(N)(=O)=O)cc1	4715639	XFZKWHDRIMKIDF-UHFFFAOYSA-N	294.354	-0.738	0	40	CBAB	
CN(C)CCNC(=O)CN1C(=O)c2ccccc2C1=O	4811605	YRRDQFOYHYATPA-UHFFFAOYSA-N	275.308	-0.040	0	40	CBAB	
Cn1c(=O)[nH]c(N)c([C@@H]2OC(=O)c3ccccc32)c1=O	9419125	GWTUPNHKHVPEFK-SECBINFHSA-N	273.248	-0.084	0	40	CBAB	
CN(Cc1cccnc1)C(=O)[C@@H](N)CCS(C)(=O)=O	36771576	LEOFMKHVPHEDBM-NSHDSACASA-N	285.369	-0.198	0	40	CBAB	in-vitro
Cc1nn(-c2cncc3nnnn23)c(C)c1CC(=O)O	44610876	QIHLSJOIYFZJRX-UHFFFAOYSA-N	273.256	-0.051	0	40	CBAB	in-vitro
CN(C(=O)c1cnn(C)c1)[C@@H]1CCS(=O)(=O)C1	44873226	VZEHJPDINNJTCL-SECBINFHSA-N	257.315	-0.321	0	40	CBAB	
C[C@@H](O)CN1CCN(C(=O)CN2CSCC2=O)CC1	71871061	SIIUFWITGBZQNU-SNVBAGLBSA-N	287.385	-0.956	0	40	CBAB	
Cc1cc(N2CCN(C)CC2)nc(N2CCNCC2)n1	217505126	VBEWPCGPNYDAJC-UHFFFAOYSA-N	276.388	-0.054	0	40	CBAB	
CC(=O)OC[C@]1(CC(=O)N2CCOCC2)CCCN1	1615119262	LBTLMTSVGBNFKS-CYBMUJFWSA-N	270.329	-0.079	0	40	CBAB	
NC(=O)c1nc(N2CCCCC2)nc(N2CCOCC2)n1	141478	QCRNTMCWXXAPMG-UHFFFAOYSA-N	292.343	-0.203	0	40	CBAB	
Nc1no[n+]([O-])c1C(=O)NC[C@H]1CCCN2CCCC[C@H]12	1430871	GFOQHGUOTJDQGB-NXEZZACHSA-N	295.343	-0.116	0	40	CBAB	
Nc1nonc1OCCCCOc1nonc1N	2055507	PAYYMOBPWIAJPK-UHFFFAOYSA-N	256.222	-0.145	0	40	CBAB	
CC[C@@H](C)NC(=O)Cn1nnc2c(C)n(C)nc2c1=O	32647427	CMWKDSDQFPVTGL-SSDOTTSWSA-N	278.316	-0.252	0	40	CBAB	
CCCn1c(SCc2n[nH]c(=O)[nH]2)n[nH]c1=O	91575662	IYBYPQSIPVSHPZ-UHFFFAOYSA-N	256.291	-0.315	0	40	CBAB	
C[C@](O)(CNC(=O)Cn1cnnn1)c1ccc(F)cc1F	96444443	AEECQMRMZYGYEG-LBPRGKRZSA-N	297.265	-0.025	0	40	CBAB	
COC(=O)CNC(=O)CCc1c(C)nn2cnnc2c1C	218229732	VRNICWNLPXVNLV-UHFFFAOYSA-N	291.311	-0.037	0	40	CBAB	
CNC(=O)C[C@]1(O)COCCN(Cc2ccc(F)cn2)C1	585280005	VOYCRODNLBILPC-CQSZACIVSA-N	297.330	-0.080	0	40	CBAB	
CCCN(Cc1cnc[nH]1)[C@@H]1COC[C@@H](O)[C@H]1O	585290984	JUHLHDDIHUMFFQ-UTUOFQBUSA-N	255.318	-0.258	0	40	CBAB	
CCOC(=O)c1c(SCC(N)=O)nc(=O)[nH]c1C	4317566	GJRAQDIEQTWFMB-UHFFFAOYSA-N	271.298	-0.168	0	40	CBAB	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CCN1CCNCC1	22916761	KDARPBVDZSKVMZ-RNJOBUHISA-N	275.352	-0.301	0	40	CBAB	
CCn1c(SCC(=O)O)nc2c(=O)n(C)c(=O)n(C)c21	33274165	RQNBSROMMMOIME-UHFFFAOYSA-N	298.324	-0.370	0	40	CBAB	
CNCCCNC(=O)C(=O)Nc1c(C)nn(C)c1C	40267816	AXWGVPJFPPIMCG-UHFFFAOYSA-N	267.333	-0.299	0	40	CBAB	
C[C@H](CNC(=O)CN1CSCC1=O)N1CCOCC1	48326037	XZARHKMFKBOKDQ-SNVBAGLBSA-N	287.385	-0.644	0	40	CBAB	
O=C([C@H]1CN(c2ncccn2)CCO1)N1CCC(O)CC1	257229183	FXAGBOHUZIZXAV-GFCCVEGCSA-N	292.339	-0.335	0	40	CBAB	
NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)COc1cccnc1	257267335	MGVSSDVHFHABKG-MNOVXSKESA-N	292.339	-0.346	0	40	CBAB	
CCCN1CC[C@@](O)(CNC(=O)c2cnccn2)[C@H](O)C1	257270447	MUGQTRXJGXMVMJ-TZMCWYRMSA-N	294.355	-0.586	0	40	CBAB	
O=C(CN1CC[C@H](O)[C@]2(CCCO2)C1)N1CCOCC1	257327424	XBHFGLIZHRNPEO-JSGCOSHPSA-N	284.356	-0.539	0	40	CBAB	
CC(C)C[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O	1576266	WYBVBIHNJWOLCJ-BDAKNGLRSA-N	287.364	-0.808	0	40	CBAB	endogenous,in-man
Cc1ccc(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	6256052	MCBMRIOXIOEJPX-MROQNXINSA-N	253.298	-0.112	0	40	CBAB	
CN(C)C(=O)[C@H]1CCCN1Cc1cc(=O)n(C)c(=O)n1C	10928161	UQYFDJMNAMWWRG-LLVKDONJSA-N	294.355	-0.863	0	40	CBAB	
CCC(NCCN(C)C)=C1C(=O)N(C)C(=O)N(C)C1=O	19707573	LTEBYAXBCNOHIT-UHFFFAOYSA-N	282.344	-0.148	0	40	CBAB	
COCC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	29206993	YECGUDZBLIJWJL-MRVPVSSYSA-N	250.320	-0.827	0	40	CBAB	
O=C(O)CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O	32789984	QPFQYMONYBAUCY-BHNWBGBOSA-N	276.314	-0.522	0	40	CBAB	
O=C(COCC(F)(F)F)N[C@@H]1CCS(=O)(=O)C1	40529749	SBNGHYDPJMXJPP-ZCFIWIBFSA-N	275.248	-0.131	0	40	CBAB	
N=C(N)NCCCN1CCN(c2ncccn2)CC1	58185088	KVAKHALQCLFXOP-UHFFFAOYSA-N	263.349	-0.528	0	40	CBAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N1CCN(CCO)CC1	69947260	KZSMRSVDVUJWFT-STQMWFEESA-N	285.388	-0.720	0	40	CBAB	
Cc1n[nH]c(C)c1CCNC(=O)[C@@H]1CNCCO1	72344631	BNRKBEYYDMCBOX-NSHDSACASA-N	252.318	-0.326	0	40	CBAB	
Nc1nsc(N2CCN(S(=O)(=O)C3CC3)CC2)n1	84136906	IJUBSSDRMWRFGZ-UHFFFAOYSA-N	289.386	-0.266	0	40	CBAB	
C[C@H](CN1CCOCC1)NC(=O)NCc1cc[nH]n1	89900527	AXDNRTTYUKETFO-SNVBAGLBSA-N	267.333	-0.070	0	40	CBAB	
Cn1cccc1C(=O)NCCNC(=O)[C@@H]1CCO1	95445118	JBFMDLKXHLTCGP-JTQLQIEISA-N	251.286	-0.340	0	40	CBAB	
CN(C)S(=O)(=O)NCc1cc(-c2cnccn2)nn1C	390826405	KFOZDPISHYEIJZ-UHFFFAOYSA-N	296.356	-0.227	0	40	CBAB	
Cn1c(=O)c2c(ncn2CC(=O)NC(C)(C)C)n(C)c1=O	105994	ZKGVEXVMGXQXBB-UHFFFAOYSA-N	293.327	-0.652	0	40	CBAB	biogenic
CC(=O)OCCN(C#N)c1nc(N(C)C)nc(N(C)C)n1	2761137	RYIJTVDHYHIIHU-UHFFFAOYSA-N	293.331	-0.146	0	40	CBAB	
COC(CNC(=O)C(=O)Nc1cccnc1)OC	9858707	KFDAIEHWDGNVRP-UHFFFAOYSA-N	253.258	-0.245	0	40	CBAB	
O=C(Nc1ccn(C[C@@H](O)CO)c(=O)n1)c1ccccc1	15085319	PNXBHHYDDOCODN-LLVKDONJSA-N	289.291	-0.151	0	40	CBAB	
CN1CCN(Cc2nnnn2C[C@@H]2CCCO2)CC1	19590078	SESWILXASOQADF-NSHDSACASA-N	266.349	-0.401	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NC1CCCC1	36708405	GUXMVEYYOOICBZ-UHFFFAOYSA-N	251.286	-0.027	0	40	CBAB	
CCO[C@H](C)C(=O)NC1CCN(S(C)(=O)=O)CC1	40529965	CPLOJBMPFNAHFR-SECBINFHSA-N	278.374	-0.048	0	40	CBAB	
Cc1nc2c(NCC(=O)N3CCOCC3)ncnc2[nH]1	41123962	WJUHJAQLLKKIDN-UHFFFAOYSA-N	276.300	-0.068	0	40	CBAB	
O=C(NCC(=O)N1CCO[C@H](C(=O)O)C1)c1cccs1	49864894	OCXSXSHQMTUUSM-QMMMGPOBSA-N	298.320	-0.210	0	40	CBAB	
C[C@]1(c2cccc(S(N)(=O)=O)c2)NC(=O)NC1=O	57218505	HLARBKYKVSVLBB-SNVBAGLBSA-N	269.282	-0.611	0	40	CBAB	in-vitro
CNC(=O)NC(=O)CNc1ccc(C(N)=O)c(F)c1	58343126	FYIBYMABUBMRQI-UHFFFAOYSA-N	268.248	-0.208	0	40	CBAB	
CCn1nc2c(cc1=O)CN(CCS(C)(=O)=O)CC2	72302172	ZEIXGAASIIVCKK-UHFFFAOYSA-N	285.369	-0.334	0	40	CBAB	
CC(=O)N1CCN([C@H]2CN(CC(=O)N(C)C)C[C@H]2C)CC1	84714497	UOJUGTITAFDQCA-OCCSQVGLSA-N	296.415	-0.441	0	40	CBAB	
Cc1cnc(CNC(=O)[C@H]2C[C@H]3NCC[C@H]3O2)cn1	96056708	GWNNPFWTGCSYKG-IJLUTSLNSA-N	262.313	-0.079	0	40	CBAB	
COC(=O)CN1CCN(C[C@@H](O)C(F)(F)F)CC1	195579061	OOKLDMUZOBEKKA-MRVPVSSYSA-N	270.251	-0.300	0	40	CBAB	
CN(C)C(=O)COCc1ncn2c1CNCCC2	306134962	OCQMUYMWJHRSCZ-UHFFFAOYSA-N	252.318	-0.019	0	40	CBAB	
O=C([C@H]1CCOC1)N1CC(CN2C(=O)COC2=O)C1	575617679	ZKZOHHDFONSBGR-VIFPVBQESA-N	268.269	-0.540	0	40	CBAB	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)OCC	3156336	CIQHHUCFNCOLTC-HTQZYQBOSA-N	294.329	-0.356	0	40	CBAB	
NC(=O)NCC(=O)NC[C@@H]1COc2ccccc2O1	3534454	DZIHVDGYYYQKLL-MRVPVSSYSA-N	265.269	-0.389	0	40	CBAB	
C=COC[C@@H]1Cn2c(nc3c2c(=O)n(C)c(=O)n3C)O1	6444960	DGOMLEHUTXEKOZ-ZETCQYMHSA-N	278.268	-0.645	0	40	CBAB	
NC(=O)CSc1nnc(-c2ccncc2)n1CCO	8991753	BSVBIBFHHRJRBX-UHFFFAOYSA-N	279.325	-0.090	0	40	CBAB	
CCOC(=O)c1cnc(N2CCC(C(N)=O)CC2)[nH]c1=O	13655114	FUAIKKAZXNZERN-UHFFFAOYSA-N	294.311	-0.352	0	40	CBAB	
CC(=O)c1c[nH]c(C(=O)NCCCNS(C)(=O)=O)c1	31218621	FXXPNEGQFTXZRR-UHFFFAOYSA-N	287.341	-0.114	0	40	CBAB	
COCCN(CCOC)CCN1C(=O)NC(C)(C)C1=O	46503273	XOKMMXGTVVFZAH-UHFFFAOYSA-N	287.360	-0.088	0	40	CBAB	
CC(C)N1CCN(C(=O)Nc2cnn(CC(N)=O)c2)CC1	65449108	GIMYKRIKIVCIQO-UHFFFAOYSA-N	294.359	-0.074	0	40	CBAB	
CS(=O)(=O)NCCN1CCCC[C@H]1CCO	69249734	VLYUVISFIHVVPF-JTQLQIEISA-N	250.364	-0.228	0	40	CBAB	
CC(=O)N1CCC[C@H](C(=O)NC[C@@H](O)CN(C)C)C1	72257374	OFJANBXXYKQITL-NWDGAFQWSA-N	271.361	-0.716	0	40	CBAB	
C[C@@H]1C(=O)NC[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]21	96043655	ZFUFQXACSXIRJQ-GUBZILKMSA-N	298.368	-0.577	0	40	CBAB	
C[C@H]1NC(=O)COC12CCN(S(C)(=O)=O)CC2	96062214	CAAHPGRTOFXPCD-MRVPVSSYSA-N	262.331	-0.685	0	40	CBAB	
CN(C)C(=O)[C@H]1CN(C(=O)c2cnco2)CCN1C	257335770	YLUHHKPPMLZPDV-SECBINFHSA-N	266.301	-0.481	0	40	CBAB	
O=C(N1CCOCC1)C12OC3CC(CC(C3)O1)O2	1609305	LRUBOUPRSAMLQG-UHFFFAOYSA-N	255.270	-0.134	0	40	CBAB	
Nc1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	13520415	XCNVFDDRUPMRPU-JCIQBVFBSA-N	287.337	-0.839	0	40	CBAB	
Nc1nonc1C(=O)NCCCN1CCOCC1	22062953	JZTOBLUDSVEFCJ-UHFFFAOYSA-N	255.278	-0.896	0	40	CBAB	
C[C@@H]1CN(C(=O)CCNS(C)(=O)=O)CCO1	44916120	ZJHKXXRLELDKKT-MRVPVSSYSA-N	250.320	-0.827	0	40	CBAB	
CN(C)S(=O)(=O)N1Cc2ccccc2C[C@H]1C(N)=O	49333935	CYMAJRNZPQQMMG-NSHDSACASA-N	283.353	-0.295	0	40	CBAB	
NC(=O)[C@H]1CCCCN1C[C@H](O)Cn1cccn1	69366860	FJQVBSPHMVWRBR-WDEREUQCSA-N	252.318	-0.416	0	40	CBAB	
NC(=O)C1CCN(C(=O)[C@@H]2CSCCC(=O)N2)CC1	75171066	DIZHSJMHEXXNRX-VIFPVBQESA-N	285.369	-0.668	0	40	CBAB	
COCCNC(=O)c1noc(-c2ccc[nH]c2=O)n1	96125552	FBVXMBXLOACBNI-UHFFFAOYSA-N	264.241	-0.199	0	40	CBAB	
CO[C@@H]1CCN(C(=O)CS(C)(=O)=O)[C@H]2CCO[C@@H]21	96218793	BYYJLQZINBFSPI-NGZCFLSTSA-N	277.342	-0.564	0	40	CBAB	
CCN(CC)CCN1CCN(C(=O)[C@H](C)O)CC1	96499938	ZFHISMXZMHLSDP-LBPRGKRZSA-N	257.378	-0.147	0	40	CBAB	
Cn1cccc(S(=O)(=O)N2CC[C@@H](N)C2)c1=O	96516516	BWBCUJCRLATTEL-MRVPVSSYSA-N	257.315	-0.893	0	40	CBAB	
CCN1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C(C)=O)C2	514290263	VVPBTXIROJTENQ-NWDGAFQWSA-N	253.346	-0.642	0	40	CBAB	biogenic,in-vitro
CCN1C(=O)CO[C@@H]2CN(C(=O)CN(C)C(C)C)C[C@H]21	1565547790	XOSWWZPXUITQJJ-VXGBXAGGSA-N	283.372	-0.215	0	40	CBAB	
CN1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)CC[C@@H]2C1	1565549630	WVTNZRRYTALKTL-GHMZBOCLSA-N	279.344	-0.392	0	40	CBAB	
CCOC(=O)CCC(=O)[C@@H](NC(C)=O)C(=O)OCC	2036691	ZKEYPDVNEZHDAP-LLVKDONJSA-N	273.285	-0.033	0	40	CBAB	
Cc1cc(C)n2nc(C(=O)O[C@H](C)C(N)=O)nc2n1	6057198	YPQWTHZXLRIZGK-SSDOTTSWSA-N	263.257	-0.228	0	40	CBAB	
C[C@@H]1CN(CC(=O)N2CCC[C@@H](C(N)=O)C2)C[C@@H](C)O1	20938825	VXSCYJGXZNOLQB-IJLUTSLNSA-N	283.372	-0.181	0	40	CBAB	
C[C@@H]1NC(=O)NC2=C1C(=O)N(CCCC(=O)O)C2	22115245	BREYRUJDSIVAKU-LURJTMIESA-N	253.258	-0.351	0	40	CBAB	
COC(=O)[C@H](C)N(C(C)=O)[C@H]1CCS(=O)(=O)C1	32641409	ONZSPPFMKIRUGI-CBAPKCEASA-N	263.315	-0.417	0	40	CBAB	
O=C(O)[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	33963243	UDTQUOJQGJBORK-XPORZQOISA-N	284.264	-0.905	0	40	CBAB	in-vitro
CNS(=O)(=O)c1cccc(NC(=O)[C@@H](C)N)c1	37019373	ZANSOQZCUCIROE-SSDOTTSWSA-N	257.315	-0.120	0	40	CBAB	in-vitro
O=C(Cn1nc(-n2cncn2)ccc1=O)NC1CCCC1	40119259	WPLYWYAUJQLKNB-UHFFFAOYSA-N	288.311	-0.117	0	40	CBAB	
CN(Cc1cccnc1)C(=O)CN(C)S(C)(=O)=O	46041356	LRLYKJIDLUQVSK-UHFFFAOYSA-N	271.342	-0.069	0	40	CBAB	
Cc1noc(C)c1S(=O)(=O)N1CC[C@H](C(N)=O)C1	56089522	OBVRGYTUOJZAOD-QMMMGPOBSA-N	273.314	-0.213	0	40	CBAB	
COCCNC(=O)CCNC[C@H]1CNc2ccnn2C1	58305265	JSMYUALGWPZEMG-NSHDSACASA-N	281.360	-0.333	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)[C@@H]2CCOC2)CC1	69924428	PBIFDEQZEMVZDW-NEPJUHHUSA-N	256.346	-0.062	0	40	CBAB	
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O	71792685	HLRQJAXOZIIORA-SQFXPHBZSA-N	281.264	-0.584	0	40	CBAB	
CC(C)(C)OC(=O)[C@@H](N)C(=O)N1CCC(C(=O)O)CC1	96028492	RXIRGOYKISQCDW-VIFPVBQESA-N	286.328	-0.021	0	40	CBAB	
CC(C)N1CCOC[C@]2(C1)CN(S(C)(=O)=O)CCO2	96229381	YVFFBZWPOJKLOP-LBPRGKRZSA-N	292.401	-0.242	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)[C@H]2CCOC2)[C@@H]2CCO[C@H]12	108524656	RADFQZOPTNJRJO-UKKRHICBSA-N	268.313	-0.615	0	40	CBAB	
COCC(=O)N[C@@H]1CN(Cc2ncccc2C)C[C@H]1O	257263177	LOTGSPSDDLGDRX-CHWSQXEVSA-N	279.340	-0.302	0	40	CBAB	
CC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C(=O)C1CC1)C2	604381739	MIRWWGTWOKXNEC-CYBMUJFWSA-N	293.367	-0.460	0	40	CBAB	biogenic,in-vitro
O[C@H]1[C@H](NC2CCC2)[C@H]2CO[C@H](O2)[C@@H]1n1cncn1	1534640228	WJQNCZAGINNUJS-PZWNZHSQSA-N	266.301	-0.554	0	40	CBAB	
CN1CC[C@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1	1565542863	YPJXVMCJGVLKFQ-ZDUSSCGKSA-N	279.344	-0.391	0	40	CBAB	
O=C1CO[C@@H](CN2CCC[C@@H](NC(=O)C3CC3)C2)CN1	2086929502	STYBREFONYFFDU-VXGBXAGGSA-N	281.356	-0.508	0	40	CBAB	
NC(=O)[C@H](COS(=O)(=O)O)NCc1ccccc1	2042510	OUUXWNGKXFYRCM-VIFPVBQESA-N	274.298	-0.551	0	40	CBAB	
CC(C)C[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	2149383	SENJXOPIZNYLHU-BDAKNGLRSA-N	287.364	-0.808	0	40	CBAB	endogenous,in-man
CCOC(=O)[C@H]1ON2CCOC[C@H]2[C@]1(O)C(F)(F)F	5796545	XUWAFGLVHKJGKP-LKEWCRSYSA-N	285.218	-0.143	0	40	CBAB	
COc1cccc(CNC(=O)C(=O)NC[C@@H](C)O)c1	9991835	FOXANNXXLAKUCX-SECBINFHSA-N	266.297	-0.192	0	40	CBAB	
O=C(NC[C@@H](O)CO)[C@H]1CCCN(c2ncccn2)C1	13654605	VXCFTKSWDRWDJU-WDEREUQCSA-N	280.328	-0.838	0	40	CBAB	
Cc1n[nH]c(NCCCN2CCOCC2)nc1=O	16777403	RBJZDSDFRAVAAJ-UHFFFAOYSA-N	253.306	-0.392	0	40	CBAB	
Cc1cc(C(=O)N2CCOCC2)n(CC(=O)O)n1	44831559	XTWFKSWDJJUOAK-UHFFFAOYSA-N	253.258	-0.251	0	40	CBAB	
CNc1ncc2c(n1)CN([C@@H]1CCS(=O)(=O)C1)C2=O	46088860	SMQQTTKFZQDILO-SSDOTTSWSA-N	282.325	-0.339	0	40	CBAB	
CCn1ncnc1CN1CCN(C)[C@H](C(=O)O)C1	67774728	ONYMKRFEWZNWFN-VIFPVBQESA-N	253.306	-0.501	0	40	CBAB	
CC[C@H]1CN(S(=O)(=O)N2CCOCC2)CCO1	69464377	ACGMRBCTNCXJNX-JTQLQIEISA-N	264.347	-0.326	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)C2(C(=O)NC)CC2)CC1	69950955	IRBOBRKQFIQWCA-NSHDSACASA-N	283.372	-0.572	0	40	CBAB	
C1CN(c2nc(N3CCOCC3)c3n[nH]nc3n2)CCO1	70644120	DZLIVAXYNYYCEV-UHFFFAOYSA-N	291.315	-0.579	0	40	CBAB	
Cc1nn(C)c2ncc(S(=O)(=O)N[C@@H](C)CO)cc12	79112624	NHWPRTVTPDAOOH-ZETCQYMHSA-N	284.341	-0.064	0	40	CBAB	
CCS(=O)(=O)N1CCN(c2nccn2C)CC1	90188116	PRVZKDPEXDJSPH-UHFFFAOYSA-N	258.347	-0.108	0	40	CBAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CN	218145284	JCOHYBPQAGZKPP-XQQFMLRXSA-N	298.364	-0.028	0	40	CBAB	
O=C1CO[C@@H]2CCN(C(=O)CCN3CCCC3=O)C[C@@H]2N1	257237497	HGTDKJZHOUYEBP-WDEREUQCSA-N	295.339	-0.885	0	40	CBAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)Cn1cccn1	585287940	IUXIHTOUYVXJDD-WZRBSPASSA-N	283.328	-0.230	0	40	CBAB	
CCCCCNS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	13582005	BKDLCDIYXAOHHW-UHFFFAOYSA-N	275.330	-0.160	0	40	CBAB	
COc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cn1	17296769	CUQOOXAFLWABPL-UHFFFAOYSA-N	276.252	-0.421	0	40	CBAB	
CCOC(=O)C1=C(CN2CCOCC2)NC(=O)N[C@@H]1C	23750125	AWJLSHSKNQSRFJ-SECBINFHSA-N	283.328	-0.163	0	40	CBAB	
CN(CCC(=O)O)C(=O)[C@@H]1CCCCN1S(C)(=O)=O	37932010	CFIYVJADNRKIJQ-VIFPVBQESA-N	292.357	-0.266	0	40	CBAB	
CCS(=O)(=O)CC(=O)N1CCN(CC(C)(C)O)CC1	69979215	MHHCNMYSFIWOTI-UHFFFAOYSA-N	292.401	-0.664	0	40	CBAB	
Nc1c(S(=O)(=O)c2ccccc2)nnc2ncnn12	70450781	XGZLRCDZCDFLQR-UHFFFAOYSA-N	276.281	-0.066	0	40	CBAB	
CN1C[C@H](C(=O)N2CCC[C@H](n3cncn3)C2)CC1=O	72234839	UVTLURBHHYIODP-MNOVXSKESA-N	277.328	-0.080	0	40	CBAB	
CN(C)CCCN1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	100001863	LQPOKYQPPSTSHV-DEKYYXRVSA-N	280.324	-0.195	0	40	CBAB	
O=S(=O)([C@H]1CCOC1)N1CCN2CCC[C@@H]2C1	106913385	LPXICDKKMOXWKN-MNOVXSKESA-N	260.359	-0.115	0	40	CBAB	
CCCNc1ncc(CN[C@H](CO)C(=O)O)cn1	218765702	BUTRXMAWSGBIQZ-SECBINFHSA-N	254.290	-0.166	0	40	CBAB	
Cc1c(CNC(=O)CNC(=O)c2ccn(C)n2)cnn1C	226746262	LFXLENVOXAMLCR-UHFFFAOYSA-N	290.327	-0.492	0	40	CBAB	
CCS(=O)(=O)NC[C@@]1(O)CCN(c2ccccn2)C1	257331006	XQZIFSNZQRMFGY-LBPRGKRZSA-N	285.369	-0.038	0	40	CBAB	
O=C(NCCn1nc2c(cc1=O)CCC2)c1cnc(O)[nH]1	585150606	XAXFUJCGCGJFNH-UHFFFAOYSA-N	289.295	-0.409	0	40	CBAB	
CN(C)C(=O)[C@]1(F)CCN(c2cc(=O)n(C)cn2)C1	1775969460	STFLCTBIDQGHKN-LBPRGKRZSA-N	268.292	-0.213	0	40	CBAB	
Cc1oc2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2c1C	5208971	UUWURMARSFFAMS-UHFFFAOYSA-N	291.267	-0.957	0	40	CBAB	
CC[C@H](CO)NC(=O)C(=O)NCCCOC(C)C	8078500	ZKMPERHUZNMPTG-SNVBAGLBSA-N	260.334	-0.195	0	40	CBAB	
CC(C)CN1CCO[C@H](CNC(=O)CN(C)CCO)C1	11483982	SCXHGZPHVBFGAF-CYBMUJFWSA-N	287.404	-0.617	0	40	CBAB	
COc1ccc(CC(=O)N[C@@H](CO)C(=O)O)cc1	19266642	WHJMBOVLKGVGGM-JTQLQIEISA-N	253.254	-0.201	0	40	CBAB	
CN(C)S(=O)(=O)N1CCN(C(=O)c2ccoc2)CC1	25208350	FYDQGHZIVBHUTF-UHFFFAOYSA-N	287.341	-0.156	0	40	CBAB	
Cc1cc(N2CCN(S(C)(=O)=O)CC2)nc(N)n1	32558440	UXRLIRQHBONYJF-UHFFFAOYSA-N	271.346	-0.551	0	40	CBAB	
C[C@H]1CN(C(=O)CCNS(C)(=O)=O)[C@H](C)CO1	44916529	ONHVKPDDKDLMBJ-BDAKNGLRSA-N	264.347	-0.439	0	40	CBAB	
CCCCn1nnc(N2C[C@@H](C(=O)OC)CC2=O)n1	45888026	DRONJFFFYTZQGC-QMMMGPOBSA-N	267.289	-0.001	0	40	CBAB	
CNC(=O)CN(C)c1cc(N2CCC[C@@H]2CO)ncn1	72276022	DZASZLGAGFOESD-SNVBAGLBSA-N	279.344	-0.380	0	40	CBAB	
COc1ccccc1-n1ccn(CCN)c(=O)c1=O	96517317	CUWPDDSGAHYVRB-UHFFFAOYSA-N	261.281	-0.034	0	40	CBAB	
CNC(=O)[C@@H]1CN(Cc2nccn2C)CCN1C(C)=O	257203584	AQTHXPBPFHKFJJ-NSHDSACASA-N	279.344	-0.801	0	40	CBAB	
CCN1C[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O	1565549509	SNIPAQOTNQHZSC-LVEVGFFFSA-N	264.325	-0.185	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)Cn2ccnc2)[C@@H]1O	1615150690	GFRFUFNPKVFLKA-FOGDFJRCSA-N	269.301	-0.884	0	40	CBAB	
Cn1c(=O)ccn([C@H]2CCCN([C@@H]3CCNC3=O)C2)c1=O	1848781975	FGRFMGJEVGTQGG-WDEREUQCSA-N	292.339	-0.928	0	40	CBAB	
NC(=O)Cn1ccn(Cc2ccccc2)c(=O)c1=O	6840123	QKEDQOXNGHNQBU-UHFFFAOYSA-N	259.265	-0.456	0	40	CBAB	
C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C(N)=O	8261474	WFPYOBBQWNVZBN-BQBZGAKWSA-N	257.319	-0.182	0	40	CBAB	
Cc1nn(C)c2c(=O)n(CC(=O)NC3CCCC3)nnc12	28559830	SJFGCDVYMFUTEB-UHFFFAOYSA-N	290.327	-0.108	0	40	CBAB	
Cn1cc(C(=O)NC2CCN(S(C)(=O)=O)CC2)cn1	40497301	BYQHQAVQBAPIKK-UHFFFAOYSA-N	286.357	-0.426	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)CCN2CCCC2=O)CC1	69950944	SETPUMZPEFXTMK-ZDUSSCGKSA-N	297.399	-0.086	0	40	CBAB	
C[C@@H](CN1CCN(c2ccccc2)CC1)NS(N)(=O)=O	72301974	UMXJQXKAAHDOKE-LBPRGKRZSA-N	298.412	-0.010	0	40	CBAB	
O=c1c2cnn(-c3ccccc3)c2nnn1CCO	96466070	BTLDSPVOXMLSQC-UHFFFAOYSA-N	257.253	-0.031	0	40	CBAB	
O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1	100001770	XIRXKFDSWCTJQG-DAWVFNFOSA-N	299.348	-0.187	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CC(Cn3cncn3)C2)cn1	888107073	XQOYARBQAVGEAA-UHFFFAOYSA-N	282.329	-0.668	0	40	CBAB	
Nc1c(C(=O)O)cnc2nc(N3CCOCC3)nn12	2581977	QWJYBIPYTIQUKH-UHFFFAOYSA-N	264.245	-0.759	0	40	CBAB	
O=c1c2ccccc2ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4990792	LVFOHHDSTHVJEE-SRRSOLGSSA-N	278.264	-0.992	0	40	CBAB	
O[C@H]1[C@H](O)COCC[C@@]1(O)CNCc1ccccc1	5437755	HLWVESJXAGZNCN-HZSPNIEDSA-N	267.325	-0.351	0	40	CBAB	
COc1ccc2c(c1)[C@](O)([C@@H]1SC(N)=NC1=O)C(=O)N2	9476676	KNVOAPXPJGJRRS-PELKAZGASA-N	293.304	-0.208	0	40	CBAB	
CCOC(=O)[C@H]1CCCN(c2cn[nH]c(=O)n2)C1	11991014	NUQYJNANHBEZAP-QMMMGPOBSA-N	252.274	-0.056	0	40	CBAB	
N[C@@H]1CCC[C@H](C(=O)N2CCN(CCO)CC2)C1	55087245	IKOWSJBWBJNDMG-NWDGAFQWSA-N	255.362	-0.360	0	40	CBAB	
C1CNC(NC[C@]2(N3CCOCC3)CCSC2)=N1	58245907	ZVDGSRHRAYIYEV-GFCCVEGCSA-N	270.402	-0.257	0	40	CBAB	
COC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)NCc1cccs1	71892889	RLXOXVVVCCDSQH-KOLCDFICSA-N	298.364	-0.028	0	40	CBAB	
C[C@H]1[C@H]2[C@@H](N(C)C(=O)N1CO)N(CO)C(=O)N(C)[C@@H]2C	102677892	YFGYRKNSBLEYRT-KATARQTJSA-N	286.332	-0.660	0	40	CBAB	
Nc1no[n+]([O-])c1C(=O)NC[C@@H]1CCCN2CCCC[C@H]12	103018212	GFOQHGUOTJDQGB-VHSXEESVSA-N	295.343	-0.116	0	40	CBAB	
C#C[C@@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@H]1O	165818074	IKKXOSBHLYMWAE-QHMRUWFYSA-N	293.258	-0.808	0	40	CBAB	
OC[C@H](O)[C@H](O)[C@@H](O)[C@H]1NN=C(c2ccccc2)S1	239025479	BRMZRFPIECCNCT-GUDRVLHUSA-N	284.337	-0.914	0	40	CBAB	
CC(C)NC(=O)N1C[C@@H]2OCCS(=O)(=O)N(C)[C@@H]2C1	1534639775	CANWVATZDPJQNZ-ZJUUUORDSA-N	291.373	-0.551	0	40	CBAB	
COC(=O)[C@H](C(C)=O)N1C(=O)c2ccccc2S1(=O)=O	3260163	NOVKGHCKUSNIFI-JTQLQIEISA-N	297.288	-0.038	0	40	CBAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)O)c1	4200450	PAGBNETUTYKLIL-UHFFFAOYSA-N	288.325	-0.037	0	40	CBAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1	4294771	HSHGZXNAXBPPDL-RCOVLWMOSA-N	272.282	-0.869	0	40	CBAB	biogenic
O[C@H]1CN(Cc2ccncc2)C[C@@H]1N1CCOCC1	20599984	BCANCXFIXLBBMC-KBPBESRZSA-N	263.341	-0.041	0	40	CBAB	
O=C(CCn1cncn1)NC[C@H]1CCS(=O)(=O)C1	44723904	DVGDUKWTIANAJU-SECBINFHSA-N	272.330	-0.781	0	40	CBAB	
O=C(NCC1CC1)[C@@H]1CCCN(C(=O)Cn2cnnn2)C1	48343270	ODLREQPOIJALMC-LLVKDONJSA-N	292.343	-0.562	0	40	CBAB	
Cc1nc(S(=O)(=O)N2CCC(N)CC2)cn1C	50251999	CCCYOVOPUVCQQP-UHFFFAOYSA-N	258.347	-0.160	0	40	CBAB	
O=C(O)[C@@H]1COCCN1C(=O)CCn1ccccc1=O	88373553	ZNYDLJWYTDPNBQ-JTQLQIEISA-N	280.280	-0.450	0	40	CBAB	
CC(C)CS(=O)(=O)C1CN(S(=O)(=O)N(C)C)C1	96380283	JUXHNOYVIUVJBU-UHFFFAOYSA-N	284.403	-0.452	0	40	CBAB	
COc1ccc2nnc(CNC(=O)c3ccnn3C)n2n1	240068150	SKDGQUQJZVWAEO-UHFFFAOYSA-N	287.283	-0.204	0	40	CBAB	
O=C(C1CC1)N1CC2(C1)OC(=O)N1CCNC[C@H]12	1549162743	VWBQGBGFXXQOLW-VIFPVBQESA-N	251.286	-0.599	0	40	CBAB	
COCC(=O)N1CC[C@@H]2OCCN(CCN(C)C)[C@H]2CC1	2055746282	KCMQHCXJPBEPHA-KBPBESRZSA-N	299.415	-0.114	0	40	CBAB	
O=C(O)CNS(=O)(=O)c1ccc2c(c1)OCCO2	4070937	KMWLQLFXKIZXLM-UHFFFAOYSA-N	273.266	-0.179	0	40	CBAB	
NC(=O)CN1[C@H]2CC[C@@H]1CC(NC(=O)C1CC1)C2	4400109	MMIFSIWKVQVSSH-FGWVZKOKSA-N	251.330	-0.007	0	40	CBAB	
NC(=O)c1ccc(NC(=O)CC[C@H]2NC(=O)NC2=O)cc1	12922293	MZMYIUWYMBPCMX-SECBINFHSA-N	290.279	-0.288	0	40	CBAB	
OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@@H]1O	12958419	XHRJGHCQQPETRH-UHTZMRCNSA-N	286.675	-0.909	0	40	CBAB	in-vitro
Cc1cc(CN(C)C(=O)Cn2ccc(=O)[nH]c2=O)no1	25137401	PVVUJMDSFQKOHR-UHFFFAOYSA-N	278.268	-0.508	0	40	CBAB	
CNC(=O)C(=O)NCC1CCN(c2ncccn2)CC1	43941418	CTCPDQWJVQBKKE-UHFFFAOYSA-N	277.328	-0.445	0	40	CBAB	
Cc1nnc2n1C[C@@H](NC(=O)CN1CCCC1=O)CC2	65541687	LEAVLRFAFLYUHA-JTQLQIEISA-N	277.328	-0.360	0	40	CBAB	
CN(C)C(=O)CN1C(=O)[C@H]2CC(=O)CC[C@H]2C1=O	100054460	WOLLSSAKNQPPLF-BDAKNGLRSA-N	252.270	-0.571	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(C(=O)CCc2ccnn2C)CCO1	257218932	DEWGEVPTJFTLMA-CQSZACIVSA-N	294.355	-0.284	0	40	CBAB	
COC(=O)CCNC(=O)[C@@H]1CSC(C)(C)N1C=O	1761398	YRFXWTLTAVJMFJ-QMMMGPOBSA-N	274.342	-0.024	0	40	CBAB	
O=C(CN1C(=O)c2ccccc2C1=O)N1CCNC1=O	5398092	DDXDOCWTIGRXCH-UHFFFAOYSA-N	273.248	-0.166	0	40	CBAB	
NS(=O)(=O)c1nnc(NC(=O)c2cccnc2)s1	5580323	VMIXFKPWTLSKMT-UHFFFAOYSA-N	285.310	-0.167	0	40	CBAB	
CCOc1c(C)cnc2c1c(=O)n(CC(N)=O)c(=O)n2C	9571650	RQVFGAPXLVFCRM-UHFFFAOYSA-N	292.295	-0.712	0	40	CBAB	
COc1nc(=O)c(C)cn1[C@H]1C[C@@H](O)[C@@H](CO)O1	28631438	OVADECQWSOWNFN-IWSPIJDZSA-N	256.258	-0.799	0	40	CBAB	
Cc1c2nnn(CC(=O)NC3CCCC3)c(=O)c2nn1C	32647457	FPXIRNGDVDGIOF-UHFFFAOYSA-N	290.327	-0.108	0	40	CBAB	
CCNC(=O)NC(=O)CN1CCN(c2ncccn2)CC1	36389663	XNJVAECZEWZTCS-UHFFFAOYSA-N	292.343	-0.556	0	40	CBAB	
C[C@H](O)CCNC(=O)c1cn(C2CCNCC2)nn1	85990096	UIQNMJCFYJHUOE-VIFPVBQESA-N	267.333	-0.297	0	40	CBAB	
COCCN1CCN(C(=O)c2ccnnc2)CC1=O	91983795	KEHCKYBNWOWYJP-UHFFFAOYSA-N	264.285	-0.593	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CC[C@H]3NC(=O)C[C@@H]32)c1	96038548	DMFDNHJDWMCCHS-SFYZADRCSA-N	270.314	-0.928	0	40	CBAB	
O=C1C[C@@H](N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)C(=O)N1	104086972	UXHWEELGHSNQLM-QVKSAMRXSA-N	274.276	-0.401	0	40	CBAB	
CCc1cc(=O)n2nc(N3CCC[C@@H](N)C3)nc2[nH]1	110755389	MBJVDAIDEVSQKC-MRVPVSSYSA-N	262.317	-0.093	0	40	CBAB	
C[C@]1(O)CSc2nc(=O)c(CCC(=O)O)nn21	216839784	JPGQMEXBIBODFS-VIFPVBQESA-N	257.271	-0.574	0	40	CBAB	
CN(C)S(=O)(=O)N(C)CC(=O)NC[C@@H]1CCCO1	225961949	NESNGMHZVKZVRY-VIFPVBQESA-N	279.362	-0.980	0	40	CBAB	
CO[C@H]1CCN(C(=O)CNC(C)=O)C[C@@]12CCCO2	257331463	XSZHKULOKAURBV-AAEUAGOBSA-N	270.329	-0.081	0	40	CBAB	
CN1CCO[C@H]2CCN(C(=O)Cc3ccn(C)n3)C[C@@H]21	551666454	CLTBHVUFVCQYJS-STQMWFEESA-N	278.356	-0.106	0	40	CBAB	
CO[C@@H]1CNC[C@H]1NC(=O)Cn1c(=O)oc2ccccc21	1548448183	SIAFEHICGPEBHP-BXKDBHETSA-N	291.307	-0.303	0	40	CBAB	
Nc1nc(N)nc(CCCCCc2nc(N)nc(N)n2)n1	1674444	WNBGQQIHDLCNBV-UHFFFAOYSA-N	290.335	-0.659	0	40	CBAB	
O=C(O)c1cccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c1	4000126	RUUZLIHBVMVENJ-DBIOUOCHSA-N	269.253	-0.764	0	40	CBAB	biogenic
CCOC(=O)C1=C(CSCC(=O)O)NC(=O)NC1	6940616	CJQCUVTZDUGKOV-UHFFFAOYSA-N	274.298	-0.066	0	40	CBAB	
C[C@@H]1c2cccn2CCN1C(=O)Cn1ccc(=O)[nH]c1=O	30263020	CFPKEAAUNNDNQO-SNVBAGLBSA-N	288.307	-0.059	0	40	CBAB	
Cc1cc(NC(=O)Cn2ccc(=O)n(C)c2=O)no1	44918361	IGTANVFDLRMZQP-UHFFFAOYSA-N	264.241	-0.518	0	40	CBAB	
NC(=O)[C@@H]1CN(S(=O)(=O)c2cccs2)CCO1	51164362	ZTKIQJMMAWWPLY-ZETCQYMHSA-N	276.339	-0.377	0	40	CBAB	
C[C@H]1CCNC[C@@H]1NS(=O)(=O)c1cnn(C)c1	71413191	OMSZQALGJBNXEC-WPRPVWTQSA-N	258.347	-0.304	0	40	CBAB	
NCc1cccc(C(=O)N[C@H]2CCC(=O)NC2=O)c1	89751676	ZNQFIPFNFBKQKE-JTQLQIEISA-N	261.281	-0.320	0	40	CBAB	
O=C(NC[C@H](O)Cn1ccccc1=O)c1ccc(=O)[nH]c1	96124316	KGWITKYZGVEYBC-NSHDSACASA-N	289.291	-0.673	0	40	CBAB	
CN1C[C@@]2(COCCN(Cc3cnn(C)c3)C2)OCC1=O	96241188	XQGSRJGOYNEPGE-CQSZACIVSA-N	294.355	-0.520	0	40	CBAB	
C[C@@H]1CN(C(=O)CN2CCO[C@@H](CN(C)C)C2)C[C@@H](C)O1	106869423	AIPUJNLMBRPWFR-MCIONIFRSA-N	299.415	-0.115	0	40	CBAB	
Cn1cccc1C(=O)N1CCO[C@](C)(C(N)=O)C1	205691109	CERDYHUDRBXGTB-LBPRGKRZSA-N	251.286	-0.259	0	40	CBAB	
CO[C@H]1[C@H](OC)C[C@@H]2C(=O)O[C@H](C(=O)O)[C@@H]2[C@H]1OC	247949355	LEIAHOOEPZPKFU-WBBBMGQGSA-N	274.269	-0.323	0	40	CBAB	
Cn1ncc(CN)c1COCCN1CCOCC1	408717339	YPIVXHROQXJTHA-UHFFFAOYSA-N	254.334	-0.272	0	40	CBAB	
CO[C@@H]1CCN(CC(=O)NC(C)C)C[C@H]1CC(N)=O	585273919	GLMMRJNEOLJLSX-GHMZBOCLSA-N	271.361	-0.277	0	40	CBAB	
CN(C)c1ccnc(N2CCN([C@@H]3COC[C@H]3O)CC2)n1	2087122235	YWEXXHSWQVRYLD-VXGBXAGGSA-N	293.371	-0.576	0	40	CBAB	
CCN1OCN(c2nc(N(C)C)nc(N(C)C)n2)C1=N	182385	SPTRTPHDFLKIJJ-UHFFFAOYSA-N	280.336	-0.031	0	40	CBAB	
N[C@H](CSCCSC[C@@H](N)C(=O)O)C(=O)O	1763734	MJARHCRAWLXDKO-PHDIDXHHSA-N	268.360	-0.723	0	40	CBAB	
OC[C@H]1O[C@@H](Oc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C@@H]1O	4028438	VTNZLQTUEWINQW-LZQZFOIKSA-N	290.699	-0.481	0	40	CBAB	biogenic
CSc1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4962546	ULAFTYMEZPGDOI-NHRVJRKFSA-N	297.336	-0.235	0	40	CBAB	
CNS(=O)(=O)CCN(Cc1cccnc1)C(C)=O	9061121	SXKMZIYVXWVOOZ-UHFFFAOYSA-N	271.342	-0.021	0	40	CBAB	
CNC(=O)NC(=O)[C@@H](C)Sc1nnnn1C1CC1	12990306	JKHYGUGZQNTOCY-RXMQYKEDSA-N	270.318	-0.056	0	40	CBAB	
Cn1cc(C(=O)OCC(=O)NC[C@H]2CCCO2)cn1	25118452	LNKFRUJKUHWQOE-SNVBAGLBSA-N	267.285	-0.128	0	40	CBAB	
CN(CC(=O)N1CCCC1)Cc1cc(=O)n(C)c(=O)n1C	40477880	RXFVTIQCXIBPHQ-UHFFFAOYSA-N	294.355	-0.862	0	40	CBAB	
C[C@H](CN(C)C(=O)CN1CSCC1=O)C(=O)O	42696335	ZBEVTJPFRGLQLQ-SSDOTTSWSA-N	260.315	-0.302	0	40	CBAB	
O=S(=O)(NC[C@H]1CCN(C2CC2)C1)N1CCOCC1	44935859	MHDOPOTXQOKHRV-LLVKDONJSA-N	289.401	-0.363	0	40	CBAB	
CNC(=O)CNS(=O)(=O)c1cccc2nsnc12	45163855	OXRNUCXEFIXAES-UHFFFAOYSA-N	286.338	-0.284	0	40	CBAB	
Cc1cc(CN2CCN(C(=O)[C@@H]3CCC(=O)N3)CC2)on1	65437620	JVOBGBVKRITXCI-LBPRGKRZSA-N	292.339	-0.094	0	40	CBAB	
Cn1c(=O)n(CC(=O)N2CCOCC2)c2cccnc21	72373619	NIDBGLFHYKCUDR-UHFFFAOYSA-N	276.296	-0.406	0	40	CBAB	
CC(C)CN1C[C@H](C(=O)NC[C@@](C)(O)C(=O)O)CC1=O	90276272	IFLSXTJZMGISHY-NOZJJQNGSA-N	286.328	-0.557	0	40	CBAB	
CC(C)N1C[C@@H](C(=O)NCc2cn[nH]n2)CC1=O	97011437	YKZMKPYNOUTBBP-QMMMGPOBSA-N	251.290	-0.322	0	40	CBAB	
COCC(=O)N1CC[C@H]2COCC(=O)N(C)[C@H]2C1	2037983684	CEBATWYCAHJUMI-UWVGGRQHSA-N	256.302	-0.662	0	40	CBAB	
O=C(O)C[C@@H](NC(=O)c1cncc(O)c1)C(=O)O	352054	XPFQUMLTXVUNGI-SSDOTTSWSA-N	254.198	-0.555	0	40	CBAB	biogenic
CC(=O)O[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO	2516145	IRFKBRPHBYCMQU-UTLUCORTSA-N	284.268	-0.943	0	40	CBAB	biogenic,in-vitro
NCCC(=O)N1CCOCCOCCOCCOCC1	3896122	UVUJUXGQLFHLEQ-UHFFFAOYSA-N	290.360	-0.756	0	40	CBAB	
O=C1CC[C@@H](N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C(=O)N1	5133400	UQQAXRSOQDEDNI-XHNCKOQMSA-N	262.265	-0.257	0	40	CBAB	
COC(=O)CNC(=O)CSc1nnc(C)c(O)n1	8692368	RYHIYAXCQGNQSR-UHFFFAOYSA-N	272.286	-0.733	0	40	CBAB	
CC1CCN(S(=O)(=O)N2CCNC(=O)C2)CC1	40494406	FPPVFYSOODRTAC-UHFFFAOYSA-N	261.347	-0.605	0	40	CBAB	
CN(C[C@@H]1CN(CC(N)=O)CCO1)c1cccnn1	83859215	VAMKVHNEXWLVIP-SNVBAGLBSA-N	265.317	-0.901	0	40	CBAB	
O=C1CO[C@]2(CNCCOC2)CN1c1cccnc1	96240243	ZWSOFNWMCCHNFO-CYBMUJFWSA-N	263.297	-0.197	0	40	CBAB	
C[C@H]1CN(C(=O)CN2CCn3ccnc3C2)CCO1	97201287	OIGPGACUUUKZAA-NSHDSACASA-N	264.329	-0.054	0	40	CBAB	
Cn1cc(S(=O)(=O)N2C[C@H]3CNC[C@@H](C3)C2)cn1	103710832	PSMQEAXIAGPFET-NXEZZACHSA-N	270.358	-0.350	0	40	CBAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)c3cc[nH]n3)C[C@@H]21	257344613	ZXZLQRXNAWQFDC-VHSXEESVSA-N	264.285	-0.519	0	40	CBAB	
O=C(O)c1ccc(NN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	575421526	QZWWFRSVSRLUPX-NXEZZACHSA-N	286.309	-0.541	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)Cc2ccnc(C)n2)[C@@H]1O	585292092	WVDNNUPJNDHNII-UPJWGTAASA-N	267.329	-0.008	0	40	CBAB	
O=C1CC[C@H]2[C@H](CCN2C(=O)[C@@H]2[C@H]3COC[C@H]32)N1	1565551339	LZQZOQCAOYLUMO-YXZBHFDYSA-N	250.298	-0.242	0	40	CBAB	
CC(C)(C)NC(=O)CN1CCO[C@H](C(=O)NC2CC2)C1	2087055232	QEJQPGOLHXJWJU-NSHDSACASA-N	283.372	-0.120	0	40	CBAB	
CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)[C@@H](C)O	4916155	SFVVQRJOGUKCEG-PBOSXPJTSA-N	299.367	-0.327	0	40	CBAB	
O=C1CC([C@@H]2OCO[C@@H]3COCO[C@@H]23)CC(=O)N1	5566567	RZFOMGLIYPINLU-PPKCKEKNSA-N	257.242	-0.846	0	40	CBAB	
CN1CCN(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)CC1	6126036	DTHXGCCOONLCLN-KXNHARMFSA-N	279.340	-0.212	0	40	CBAB	
OC[C@@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@H](O)[C@H]1O	15206426	XVARCVCWNFACQC-ODXJTPSBSA-N	295.291	-0.653	0	40	CBAB	in-vitro
CS(=O)(=O)NC[C@H]1CCCCN1CC(=O)N1CCC1	26174918	DDWPCSHMHVFWFG-LLVKDONJSA-N	289.401	-0.378	0	40	CBAB	
O=C(O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1	26467457	XPOFEAZYPJKPDS-SNVBAGLBSA-N	298.320	-0.350	0	40	CBAB	
Cc1cc(NC(=O)CN2CCNC(=O)C2)n(C)n1	29598394	DWKXXGMJLVWJRC-UHFFFAOYSA-N	251.290	-0.901	0	40	CBAB	
Nc1cc(O)nc(SC2=N[C@H](N)C[C@@H](O)C2)n1	31829629	DWTKYFQMQZOWQM-UHNVWZDZSA-N	255.303	-0.306	0	40	CBAB	
C[C@@H]1COCCN1C(=O)CCCN1C(=O)CNC1=O	47665552	TYTMCMFEWAQQKT-SECBINFHSA-N	269.301	-0.434	0	40	CBAB	
O=c1cc(CO)oc(CN2CCC(O)CC2)c1O	62001738	MGOHFTGHPPNTSC-UHFFFAOYSA-N	255.270	-0.206	0	40	CBAB	biogenic
C[C@H](C(=O)N(C)C)N1CCN(C(=O)CN2CCCC2)CC1	69594530	NLZKHUBMTZQBRZ-CYBMUJFWSA-N	296.415	-0.297	0	40	CBAB	
Cc1nc2c(N[C@H]3CCS(=O)(=O)C3)nc(N)nc2n1C	72240967	PBGASTXOLNIKPV-ZETCQYMHSA-N	296.356	-0.147	0	40	CBAB	
CN(C)c1cccc(C(=O)N2CCNC[C@@H]2C(N)=O)c1	88663229	JDYRFWODDOEAOT-GFCCVEGCSA-N	276.340	-0.348	0	40	CBAB	
C[C@H]1CN(C(=O)CN2CCC(=O)NC2=O)C[C@@H]1N(C)C	95961648	JVAWFXOAKSFCPY-UWVGGRQHSA-N	282.344	-0.663	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)c2cccc(C)n2)C[C@H]1O	257230005	GAICAQYMRQUUKT-VXGBXAGGSA-N	263.297	-0.289	0	40	CBAB	
Cn1nccc1C(=O)N1CCC2(CC1)CNC(=O)CO2	1147332624	FMBYQSAXDJHOOX-UHFFFAOYSA-N	278.312	-0.459	0	40	CBAB	
COCc1nsc(N2CC(N3CCNC(=O)C3)C2)n1	1888849663	DQVDPMSXQXNJSL-UHFFFAOYSA-N	283.357	-0.695	0	40	CBAB	
C[C@@H](O)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)O	1677747	HFDKLMISLDBFIP-PSASIEDQSA-N	273.310	-0.060	0	40	CBAB	
CCN(CC)CCNN/C(C)=C1\C(=O)NC(=O)N=C1O	9350568	RHNMUJGPTGCZSD-UHFFFAOYSA-N	283.332	-0.097	0	40	CBAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccccc1	9365399	QYWZZQOITPPOQW-UHFFFAOYSA-N	259.265	-0.147	0	40	CBAB	
Cn1ncc(C(=O)O)c1C(=O)NN1CCOCC1	12397399	GUCYUWUVYYQRGF-UHFFFAOYSA-N	254.246	-0.905	0	40	CBAB	
O=C(Cn1cnc2ccccc2c1=O)NN1CCOCC1	13628505	FCPZNVNCQMDKPX-UHFFFAOYSA-N	288.307	-0.240	0	40	CBAB	
COC(=O)[C@@H]([C@H](C(=O)OC)[P@@H](=O)O)[P@@H](=O)O	15188642	BPYIRXBRBUWDRR-QWWZWVQMSA-N	274.102	-0.996	0	40	CBAB	
Cc1c([C@H]2[C@H](C(N)=O)[C@@](C)(O)Nc3ncnn32)cnn1C	28296225	MODPOASXGZATBR-VDDIYKPWSA-N	291.315	-0.855	0	40	CBAB	
NC(=O)CNC(=O)c1csc(Nc2ncccn2)n1	49032231	XASPIJYCWXQOJN-UHFFFAOYSA-N	278.297	-0.108	0	40	CBAB	
CC(=O)N1CCC[C@H](C(=O)Nc2cnn(CC(N)=O)c2)C1	53413712	POJBUNNERFVTPU-JTQLQIEISA-N	293.327	-0.435	0	40	CBAB	
CC(=O)NCCNC(=O)CN[C@H](C)[C@H](C)n1cccn1	72269740	DOCITLZZJGZEGO-MNOVXSKESA-N	281.360	-0.326	0	40	CBAB	
C[C@@H]1CN(C(=O)CCn2ccnn2)C[C@@H]1N1CCOCC1	76052354	PITLRXIJCUSWBQ-OLZOCXBDSA-N	293.371	-0.153	0	40	CBAB	
O=C1[C@H]2C[C@H](O)CN2C(=O)CN1Cc1ccccc1	207040634	KUCDEHRBENETSA-NWDGAFQWSA-N	260.293	-0.009	0	40	CBAB	
NC(=O)[C@@H]1CC(c2cnc(N3CCOCC3)nc2)=NO1	226081326	MWUHGJGSUUDDPB-JTQLQIEISA-N	277.284	-0.709	0	40	CBAB	
CS(=O)(=O)NCCn1ccc(-c2cnccn2)n1	253473622	WUCMARUNLUHEBF-UHFFFAOYSA-N	267.314	-0.111	0	40	CBAB	
CN(CC1CN(c2ncnc3n[nH]cc23)C1)S(C)(=O)=O	1888860517	QRJJYNUOLFDDEM-UHFFFAOYSA-N	296.356	-0.320	0	40	CBAB	
CCCCNC(=O)[C@@H](O)[C@H](O)C(=O)NCCCC	3014819	XSSKMPGASXYIDJ-UWVGGRQHSA-N	260.334	-0.459	0	40	CBAB	
OC[C@@H]1O[C@H](c2ccccc2)O[C@@H]([C@H](O)CO)[C@H]1O	4743054	UZTHQPNUYCELPZ-MOLYVOAJSA-N	270.281	-0.824	0	40	CBAB	
O=C(O)CNC(=O)N1CCN(c2ncccn2)CC1	35321299	IESQCPQLCIAMHG-UHFFFAOYSA-N	265.273	-0.607	0	40	CBAB	
CCCN(CC(=O)O)C(=O)[C@H]1CCCN1S(C)(=O)=O	38020332	GGWIZOIJIOXJDO-SECBINFHSA-N	292.357	-0.266	0	40	CBAB	
CN(C)S(=O)(=O)N1CCN(C[C@H]2CCCCO2)CC1	45780133	YCWPEGUOZLUWKF-GFCCVEGCSA-N	291.417	-0.021	0	40	CBAB	
CN(C)CCn1cc(NC(=O)[C@@H]2CN(C)CCO2)cn1	72301652	BGAWBCWTUCOSTD-LBPRGKRZSA-N	281.360	-0.286	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2nc(C)c[nH]2)C[C@@H](O)C1	91605050	LMYGBGPRQGCXJA-JTQLQIEISA-N	266.301	-0.617	0	40	CBAB	
COCC(=O)N[C@H]1CO[C@@H](CN2CCC(C)CC2)[C@@H]1O	514289375	RNGBHUOKXDSFGJ-SGMGOOAPSA-N	286.372	-0.391	0	40	CBAB	biogenic,in-vitro
Cn1ccnc(N2CCO[C@@H](C(=O)N3CCCC3)C2)c1=O	1889095444	FQWREPWSFILMBN-LLVKDONJSA-N	292.339	-0.392	0	40	CBAB	
Nn1cnn2c(SCC(=O)Nc3cnccn3)nnc12	3117587	CPMIFZXSKPFOKY-UHFFFAOYSA-N	291.300	-0.840	0	40	CBAB	
CCOC(=O)c1nn(C)c2[nH]c(=O)n(C)c(=O)c12	5575618	QOEOTULLZXIQBH-UHFFFAOYSA-N	252.230	-0.863	0	40	CBAB	
CCC(CO)(CO)NC(=O)c1nc(-c2ccccn2)no1	12389171	PFNULCKOUHHYDK-UHFFFAOYSA-N	292.295	-0.005	0	40	CBAB	
O=C(CNc1cccc(-n2cnnn2)c1)N1CCNC1=O	22903215	QRNZERQPZZAETE-UHFFFAOYSA-N	287.283	-0.374	0	40	CBAB	
CN(C)C(=O)[C@@H]1CN(CC(N)=O)c2ccccc2O1	29143504	AKDOJYRVMHGVNM-NSHDSACASA-N	263.297	-0.173	0	40	CBAB	
CC(C)S(=O)(=O)NC1=NCN(C(C)(C)CO)CN1	40387320	DIPAVDKUCHWWTB-UHFFFAOYSA-N	278.378	-0.739	0	40	CBAB	
COC[C@H](C)NC(=O)[C@@H]1CCCN1S(C)(=O)=O	65412860	SLIQOEXWWZFMKA-IUCAKERBSA-N	264.347	-0.439	0	40	CBAB	
CCCn1nnnc1CN(C)Cc1ncnn1C	72305636	XILAVIWLGPZKIR-UHFFFAOYSA-N	250.310	-0.156	0	40	CBAB	
Cc1n[nH]c([C@@H]2CN(C(=O)CCn3ccnn3)CCO2)n1	76045573	DVOHHVZSAOLPON-JTQLQIEISA-N	291.315	-0.305	0	40	CBAB	
Cn1nccc1C(=O)NCCC(=O)N1CCOCC1	96192370	PIRYGGSKBHVAGB-UHFFFAOYSA-N	266.301	-0.601	0	40	CBAB	
CCOC(=O)N[C@@H]1[C@@H]2CC(=O)O[C@H](O2)[C@@H]1OC(C)=O	102956839	OVZBJPNETDXDFI-ZQNVIIHSSA-N	273.241	-0.295	0	40	CBAB	
CC(=O)N[C@H]1CCCN(C[C@@H](O)Cn2cccn2)C1	106108234	ZNMSRXXBJYVDOK-QWHCGFSZSA-N	266.345	-0.156	0	40	CBAB	
C[C@]1(C(N)=O)CN(C(=O)C2CCNCC2)CCO1	205680527	MFWOLQROWTYCRS-GFCCVEGCSA-N	255.318	-0.911	0	40	CBAB	
C[C@H]1CO[C@@H]2Cn3cc(C(=O)O)c(=O)cc3C(=O)N12	584907296	JTRQVGDRPMTKBL-QUBYGPBYSA-N	264.237	-0.253	0	40	CBAB	
Cc1ncnc(N2CC[C@]3(C2)NC(=O)NC3=O)c1C	881997261	CDJKEPFLBQGHSX-GFCCVEGCSA-N	261.285	-0.118	0	40	CBAB	
CCN1CCO[C@H]2CCN(C(=O)c3ncn(C)n3)C[C@@H]21	1074225349	DRZOADMSNNXPQO-QWRGUYRKSA-N	279.344	-0.250	0	40	CBAB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1NN=C(c2ccccc2)S1	4018024	BRMZRFPIECCNCT-MWGHHZFTSA-N	284.337	-0.914	0	40	CBAB	
CN1CCN(c2nnc(SCC(N)=O)s2)CC1	23139701	RVAZDVZVKJTAAY-UHFFFAOYSA-N	273.387	-0.133	0	40	CBAB	
CCC(=O)N([C@H]1CCS(=O)(=O)C1)[C@@H](C)C(=O)OC	32641412	UOWWAJABQNNKGE-IUCAKERBSA-N	277.342	-0.026	0	40	CBAB	
Cc1cc(C(=O)NCC(=O)N2CCOCC2)n(C)n1	40757548	RAQUCWFERHTIPF-UHFFFAOYSA-N	266.301	-0.683	0	40	CBAB	
O=C1CN(C(=O)CCCC(=O)n2ccnc2)CCN1	41127915	MFUVGHZFYPAPQD-UHFFFAOYSA-N	264.285	-0.348	0	40	CBAB	
COCCNC(=O)CNC[C@@H]1CNc2cc(C)nn2C1	58298897	NOXGBTMZHSMJMA-LLVKDONJSA-N	281.360	-0.415	0	40	CBAB	
CCC(=O)NCCN(C=O)[C@@H]1CCS(=O)(=O)C1	217410083	ZWPBKRKYOBRBJK-SECBINFHSA-N	262.331	-0.842	0	40	CBAB	
O=C(Nc1cnc(O)nc1O)N[C@@H]1C=CS(=O)(=O)C1	575420363	GSMRMKMASMLYJG-RXMQYKEDSA-N	286.269	-0.680	0	40	CBAB	
COc1cc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2O)ccn1	643585428	JUQPTHDDBGTOLC-WZRBSPASSA-N	296.323	-0.158	0	40	CBAB	
COCC(=O)N1CC[C@@H]2OCCN(CCN(C)C)[C@@H]2CC1	2055746283	KCMQHCXJPBEPHA-KGLIPLIRSA-N	299.415	-0.114	0	40	CBAB	
Nc1c(Cl)cc(S(N)(=O)=O)cc1S(N)(=O)=O	1748056	SWTAIRDZECAFHR-UHFFFAOYSA-N	285.734	-0.783	0	40	CBAB	
NC(=O)C1CCN(CC(=O)NC(=O)NC2CC2)CC1	23218070	AEIQVGZEUOHNAE-UHFFFAOYSA-N	268.317	-0.828	0	40	CBAB	
C[C@@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)NC1=O	57218399	FESXHSNRDOBCFP-JTQLQIEISA-N	269.282	-0.611	0	40	CBAB	in-vitro
CC[C@@H]1CN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CCO1	65575355	RGPKHKZGBBFYSW-NXEZZACHSA-N	276.358	-0.006	0	40	CBAB	
CC(=O)N1C[C@@H](NC(=O)c2cnccn2)[C@@H]2OCCC[C@@H]21	96186920	ZSOLUDNSDXROHP-AGIUHOORSA-N	290.323	-0.015	0	40	CBAB	
CCN(CC)Cc1nnnn1CCS(=O)(=O)CC	217756401	HIKADJIUYZZBAY-UHFFFAOYSA-N	275.378	-0.050	0	40	CBAB	
CCOC(=O)[C@@H]1CN(C2CCCC2)C(=O)C(=O)N1	225793965	NENQKXLHUTVDLB-VIFPVBQESA-N	254.286	-0.181	0	40	CBAB	
CO[C@@H]1CCN(S(C)(=O)=O)C[C@H]1CC(=O)N(C)C	585273804	FCDQQQFSTOYXGQ-NXEZZACHSA-N	278.374	-0.239	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)CCCc2cn[nH]c2)[C@@H]1O	585286041	HYHUQCUZLFSUIC-BZPMIXESSA-N	297.355	-0.035	0	40	CBAB	
C[C@@H]1NC(=O)COC12CCN(C(=O)c1ncn(C)n1)CC2	1565550606	FGXGBLMJEQRPFN-VIFPVBQESA-N	293.327	-0.675	0	40	CBAB	
CNC(=O)[C@@H]1C[C@]2(CO1)CN(Cc1cc(C)[nH]n1)CCO2	2056225925	FQUSFESXZOOMIL-GXTWGEPZSA-N	294.355	-0.176	0	40	CBAB	
CN(C=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O	2577145	RLJDTUFUQDKHKP-UHFFFAOYSA-N	288.307	-0.230	0	40	CBAB	in-vitro
O=C(CCn1cnnn1)Nn1nnc2ccccc21	8306619	XCSAAPPBBHCSBU-UHFFFAOYSA-N	258.245	-0.422	0	40	CBAB	
Nc1cc(N)nc(SCC(=O)N2CCNC2=O)n1	8711025	CKXBRGKRCKYEMP-UHFFFAOYSA-N	268.302	-0.715	0	40	CBAB	
O=C(NCCO)c1c(O)c2c([nH]c1=O)CCCC2	9186744	HJJOOFSNWXOOGG-UHFFFAOYSA-N	252.270	-0.319	0	40	CBAB	biogenic
COC(=O)[C@H](CO)NC(=O)Cc1csc2nc(C)cn12	9516414	YLWGMIHBCIDSGB-VIFPVBQESA-N	297.336	-0.103	0	40	CBAB	
CNC(=O)CNC(=O)CNC(=O)c1cccs1	12909675	NKNJOAGVVXSRNQ-UHFFFAOYSA-N	255.299	-0.660	0	40	CBAB	
Cc1cnc(C(=O)N[C@H]2CCS(=O)(=O)C2)cn1	23027253	RPRPZWMPIZWEPJ-QMMMGPOBSA-N	255.299	-0.298	0	40	CBAB	
Cn1cc(C(=O)OCC(=O)N2CCCC2=O)cn1	25118668	BKRLPTBOLSXHGQ-UHFFFAOYSA-N	251.242	-0.274	0	40	CBAB	
COc1ccc(NC(=O)C(=O)N2CCOCC2)cn1	40266408	OZQSEXMHURGNCZ-UHFFFAOYSA-N	265.269	-0.113	0	40	CBAB	
C[C@H](CNC(=O)[C@@H]1CCCCN1S(C)(=O)=O)C(=O)O	54310930	AWDWGNQLOHGSMA-BDAKNGLRSA-N	292.357	-0.363	0	40	CBAB	
NC(=O)[C@@H]1CCCN(C(=O)CCn2cccn2)C1	54456921	IDMLJAWLCAZDHI-SNVBAGLBSA-N	250.302	-0.003	0	40	CBAB	
Cn1cc(S(=O)(=O)N[C@H]2C=C[C@H](C(=O)O)C2)cn1	92181912	QWZMXBBJFGSNMH-YUMQZZPRSA-N	271.298	-0.272	0	40	CBAB	
COCC(=O)N1CCC2(CC1)CC(NS(C)(=O)=O)C2	108533990	BDIJIGCDBYTOCW-UHFFFAOYSA-N	290.385	-0.047	0	40	CBAB	
CN1Cc2ccnn2[C@@H](C(=O)N2CCOCC2)C1	247720528	ACSUQGINKQMUPV-LLVKDONJSA-N	250.302	-0.272	0	40	CBAB	
Cn1cnc(S(=O)(=O)N[C@H]2CCn3nccc3C2)c1	253472769	PHTCZTCFVGOZLD-VIFPVBQESA-N	281.341	-0.090	0	40	CBAB	
CCN1CCN(CC(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)CC1	257251574	JRHHPQNZANUYJP-YRGRVCCFSA-N	285.388	-0.986	0	40	CBAB	
O=C(CCc1ccc(F)cc1)N[C@@H]1COC[C@@H](O)[C@H]1O	643584987	CYOUROLPCNPGKN-BZPMIXESSA-N	283.299	-0.005	0	40	CBAB	
O=C(NCCO)C(=O)Nc1sc2c(c1C(=O)O)CCC2	6720001	FNCOOPAMHXWIKQ-UHFFFAOYSA-N	298.320	-0.018	0	40	CBAB	
Cc1ccc(N(C[C@H](O)[C@@H](O)[C@@H](O)CO)N=O)cc1C	12652481	CFMVTIZLSNKVCX-RWMBFGLXSA-N	284.312	-0.134	0	40	CBAB	biogenic
CNC(=O)C(=O)NC[C@@H](c1cccn1C)N1CCOCC1	21156380	GUBNINMHEGZOBT-LBPRGKRZSA-N	294.355	-0.739	0	40	CBAB	
C[C@H](C(=O)NC(N)=O)N1CCN(c2cnccn2)CC1	27629937	LMLRBKRNVSJOLY-SECBINFHSA-N	278.316	-0.818	0	40	CBAB	
Cn1ncc2c(NCCNS(C)(=O)=O)ncnc21	30547046	PSPMSUITVUYREF-UHFFFAOYSA-N	270.318	-0.676	0	40	CBAB	
O=C(O)CNC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	35179280	IKFSOFKOJBJPCY-YUMQZZPRSA-N	268.269	-0.638	0	40	CBAB	
CC(C)NC(=O)CNC(=O)C(=O)Nc1ccc(O)cc1	36357109	QCPXICHGONIWLB-UHFFFAOYSA-N	279.296	-0.029	0	40	CBAB	
CCOC(=O)CNC(=O)c1cnc2ccccn2c1=O	37564720	SNTMDHJAPPAENA-UHFFFAOYSA-N	275.264	-0.013	0	40	CBAB	
OCCOCCNCc1cnc(N2CCOCC2)nc1	62717767	TVOQGINKANXLKM-UHFFFAOYSA-N	282.344	-0.588	0	40	CBAB	
C[C@@H]1CN(C(=O)CN[C@H]2CCc3ncnn3C2)CCO1	69816585	YWMSXBFCIXYDRH-MNOVXSKESA-N	279.344	-0.570	0	40	CBAB	
CC(C)(C)N1CCN(C(=O)CC[C@@H]2NC(=O)NC2=O)CC1	97915195	ITJFZFDEAGXRCX-JTQLQIEISA-N	296.371	-0.083	0	40	CBAB	
Cc1c([C@@H]2[C@@H](C(N)=O)[C@](C)(O)Nc3ncnn32)cnn1C	103156255	MODPOASXGZATBR-SBMIAAHKSA-N	291.315	-0.855	0	40	CBAB	
O=C(CN1CCOC1=O)N[C@@H]1CC[C@H]2OCCO[C@@H]2C1	245174015	YGFWHPBMQMUBJR-GMTAPVOTSA-N	284.312	-0.109	0	40	CBAB	
Cc1cc(O)nc([C@@H]2CN(CC(=O)O)CCO2)n1	257217113	CXNAHKZPBRHKCN-QMMMGPOBSA-N	253.258	-0.051	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2ccncc2)C[C@H](C(N)=O)C1	257312516	UOIMIMGVMDBHSZ-GFCCVEGCSA-N	290.323	-0.513	0	40	CBAB	
Cc1ncccc1C(=O)N[C@@H]1COC[C@@H](O)[C@H]1O	643551227	QAJKHDLSWRMCTA-MXWKQRLJSA-N	252.270	-0.760	0	40	CBAB	
O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)[C@@H]3CCOC3)C[C@H]12	2055704326	LEQPYFABIDDLTJ-DVVUODLYSA-N	293.323	-0.485	0	40	CBAB	
O=C1CO[C@H](CN2CCC[C@@H](NC(=O)C3CC3)C2)CN1	2086929481	STYBREFONYFFDU-NEPJUHHUSA-N	281.356	-0.508	0	40	CBAB	
CC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](Cn1ccnc1)CO2	2332243001	BOQFBWOBLSEAEI-NSHDSACASA-N	299.352	-0.702	0	40	CBAB	
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2384845	KTGFOCFYOZQVRJ-ZKWXMUAHSA-N	260.290	-0.206	0	40	CBAB	endogenous,in-man
NC(=O)N[C@@H]1C=C(Br)S(=O)(=O)C1	4977867	OZDCAPFLTOWHEC-GSVOUGTGSA-N	255.093	-0.312	0	40	CBAB	
COC(=O)[C@H](C)NC(=O)N1CCC(C(N)=O)CC1	5321745	AHTOORIOJYDZRL-ZETCQYMHSA-N	257.290	-0.545	0	40	CBAB	
COCCNC(=O)c1ccccc1NC(=O)C(N)=O	8991534	UJJFMFNORDXKKJ-UHFFFAOYSA-N	265.269	-0.513	0	40	CBAB	
NC(=O)CSc1nnc(-c2cccnc2)n1CCO	10312617	NUMSEBJTZJZOPG-UHFFFAOYSA-N	279.325	-0.090	0	40	CBAB	
C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	13542750	XGYIMTFOTBMPFP-HUEBKHCJSA-N	251.246	-0.952	0	40	CBAB	biogenic,in-vitro
CNS(=O)(=O)c1cccc(C(=O)NCCOC)c1	28489995	WEMDTDYRGFKZBH-UHFFFAOYSA-N	272.326	-0.029	0	40	CBAB	
CC(C)C[C@@H](N)C(=O)NC1CCN(S(C)(=O)=O)CC1	36828536	VVYKIYDKUZCOSL-LLVKDONJSA-N	291.417	-0.100	0	40	CBAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1nnc2ccccc2n1	46088161	FIPBASUBJUAHMZ-QMMMGPOBSA-N	292.320	-0.058	0	40	CBAB	
C[C@H](O)CN1CCC(CNCC(=O)N2CCC2)CC1	69569174	YKULFRCQZISZSS-LBPRGKRZSA-N	269.389	-0.099	0	40	CBAB	
Cc1cnn(C2CN(Cc3cc(=O)n(C)c(=O)n3C)C2)c1	69740239	YBIFOHVVJZOIEV-UHFFFAOYSA-N	289.339	-0.354	0	40	CBAB	
COC(=O)[C@@H](O)[C@H]1CCCN(C(=O)CN(C)C2CC2)C1	89335388	QNKRFERNNQJIAF-GWCFXTLKSA-N	284.356	-0.147	0	40	CBAB	
Cn1cc(N2C[C@]3(CCN(CCO)C3)CC2=O)cn1	96077958	NTGVUXSEQNRBAJ-CYBMUJFWSA-N	264.329	-0.159	0	40	CBAB	
CS(=O)(=O)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1	96182463	JRVWIMOKWFOMCI-AOOOYVTPSA-N	268.342	-0.196	0	40	CBAB	
CNC(=O)CN1CCN(c2ncncc2Cl)CC1	97166119	IROOITDKJHSDMN-UHFFFAOYSA-N	269.736	-0.002	0	40	CBAB	
CO[C@H]1[C@@H]2[C@H](C[C@@H](OC)[C@@H]1OC)C(=O)O[C@@H]2C(=O)O	247949351	LEIAHOOEPZPKFU-COQVWMOOSA-N	274.269	-0.323	0	40	CBAB	
O=C(c1c[nH]c(=O)[nH]1)N1CC(Nc2ncccn2)C1	253472356	LMYDVPOVSXPQRD-UHFFFAOYSA-N	260.257	-0.571	0	40	CBAB	
Cc1nnc(N2N=C(C(=O)O)CCC2=O)nc1O	256027817	DNTGXIOTJYRIRO-UHFFFAOYSA-N	251.202	-0.547	0	40	CBAB	
COC[C@]1(CC(N)=O)CCCN1C(=O)CN1CCOCC1	585276691	HHBNGPBNXNGETR-CQSZACIVSA-N	299.371	-0.798	0	40	CBAB	
COC[C@]1(CC(N)=O)CN(C(=O)c2cccn2C)CCO1	585277380	VSPWWUUQWKIPSN-AWEZNQCLSA-N	295.339	-0.242	0	40	CBAB	
NC(=O)COC(=O)c1ccccc1SCC(N)=O	3259156	ICIUZQIKBXMOQP-UHFFFAOYSA-N	268.294	-0.094	0	40	CBAB	
CC(=O)OC1[C@H]([C@@H]2COCO2)OCO[C@H]1[C@@H]1COCO1	5663887	VZCRNXLNDDYAIB-NAKRPEOUSA-N	290.268	-0.595	0	40	CBAB	
O=C(NCCN1CCOCC1)c1ccc(=O)oc1	20267085	GNTRTSSCLSZLOA-UHFFFAOYSA-N	252.270	-0.298	0	40	CBAB	
Cn1cc(S(=O)(=O)NCC(=O)O)cc1C(=O)O	20282355	UCNDAZLAPUJWNU-UHFFFAOYSA-N	262.243	-0.914	0	40	CBAB	in-vitro
COCCOC(=S)N[C@H]1C=CS(=O)(=O)C1	40169001	XISVIAGPCQYLFS-ZETCQYMHSA-N	251.329	-0.165	0	40	CBAB	
Cc1nn(C)c(C)c1NC(=O)C(=O)NC[C@H](C)O	40267249	GVMWMKIVSBUHJK-LURJTMIESA-N	254.290	-0.528	0	40	CBAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCCO1	48343606	HPEATNIZZJYGEF-UWVGGRQHSA-N	276.358	-0.294	0	40	CBAB	
Cn1nc(C(=O)N[C@H](C(N)=O)c2ccccc2)ccc1=O	54550443	LDSLNDAZPFMMGT-LBPRGKRZSA-N	286.291	-0.263	0	40	CBAB	
O=C(O)[C@H]1CCN(C(=O)Cn2nc3ccccn3c2=O)C1	62118569	BZACDDNXIOLWAO-VIFPVBQESA-N	290.279	-0.571	0	40	CBAB	
CCn1cnnc1CNC(=O)[C@@H]1CCCN1C(C)=O	65434051	SGPCRQKKBMLAAD-JTQLQIEISA-N	265.317	-0.075	0	40	CBAB	
O=C(c1c[nH]c(=O)[nH]1)N1CC[C@H](Oc2cnccn2)C1	225794912	BEKCZXUFPKCKOD-QMMMGPOBSA-N	275.268	-0.214	0	40	CBAB	
CCOc1nccn2c(CNC(=O)COC)nnc12	244942744	CXRVDJLJMOKCRW-UHFFFAOYSA-N	265.273	-0.214	0	40	CBAB	
COCCNC(=O)[C@H]1CN(C(C)=O)Cc2ccnn21	247941743	NHVBAEORQRJRTP-LLVKDONJSA-N	266.301	-0.451	0	40	CBAB	
O=C1CO[C@@H]2CCN(C(=O)c3cnco3)C[C@@H]2N1	257312044	UMERKYBFKMMPHJ-JGVFFNPUSA-N	251.242	-0.596	0	40	CBAB	
Cn1cc(-c2noc(CNS(C)(=O)=O)n2)cn1	349833898	ONSBIXFVNZICCY-UHFFFAOYSA-N	257.275	-0.481	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)COc2ncccn2)[C@@H]1O	585286966	PIUSOZHQTJAJBA-FOGDFJRCSA-N	297.311	-0.912	0	40	CBAB	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)O	3010426	FXGIMYRVJJEIIM-UWVGGRQHSA-N	285.344	-0.530	0	40	CBAB	
CN(CCO)CCOC(=O)N[C@]1(C)CCS(=O)(=O)C1	40168407	GNXXANDFRKTHNA-LLVKDONJSA-N	294.373	-0.786	0	40	CBAB	
O=S1(=O)CC[C@H](CNC(=S)OCCOCCO)C1	40168518	FURFXCWVHGIKDC-SECBINFHSA-N	297.398	-0.679	0	40	CBAB	
C[C@@H]1CN(C(=O)[C@@H]2CCCN2S(C)(=O)=O)CCO1	44893918	OPJUIJNNNLWMGB-ZJUUUORDSA-N	276.358	-0.342	0	40	CBAB	
O=C1CN(C(=O)c2ccncc2)CCN1C[C@@H]1CO1	95097848	RTTIMWPOQAEMGG-LLVKDONJSA-N	261.281	-0.235	0	40	CBAB	
O=C(N[C@@H]1C[C@@H]2CNCCN2C1)C1CCOCC1	96054643	CRVFIYNWODOURR-VXGBXAGGSA-N	253.346	-0.425	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@@H](O)[C@@H]1Cc1cccnc1	96200131	BZBMOMRJDYPKKZ-QWHCGFSZSA-N	277.324	-0.278	0	40	CBAB	
O=C(CCn1cnnn1)N1CC[C@@](O)(CN2CCCC2)C1	257299605	RQTMXZQZHUJJAD-CYBMUJFWSA-N	294.359	-0.878	0	40	CBAB	
CN(CC(=O)N1C[C@@H](O)[C@H](N(C)C)C1)Cc1cccnc1	257335956	YMOCREODLGSBTQ-ZIAGYGMSSA-N	292.383	-0.353	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2cc(C)on2)[C@@H]1O	585287375	ZLUSLKJXFYHMGR-IEBDPFPHSA-N	270.285	-0.265	0	40	CBAB	
CC(C)OC[C@@H](O)Cn1cnc2c1c(=O)[nH]c(=O)n2C	4317891	HQJPITOVEHCTLO-QMMMGPOBSA-N	282.300	-0.791	0	40	CBAB	
OC[C@@H]1O[C@@H](n2ccc3cncnc32)[C@@H](O)[C@@H]1O	4963970	AAVNIPCGOZFQJG-QCBRBAQYSA-N	251.242	-0.957	0	40	CBAB	
CC1(C)O[C@H]2[C@H](O1)[C@@H](O)[C@H](O)[C@@H]1OC(C)(C)O[C@H]12	4964201	ZQZGHZYIHMUHSI-SWXZISNSSA-N	260.286	-0.238	0	40	CBAB	
CCNC(=O)NC(=O)CN1C(=O)NC2(CCCC2)C1=O	5293029	VTYUNHXLBFQZMX-UHFFFAOYSA-N	282.300	-0.303	0	40	CBAB	
COC(=O)[C@H]1C[C@@H](O)CN1C[C@H](O)C(F)(F)F	5914772	OFCMVPOHBJFJAO-QYNIQEEDSA-N	257.208	-0.482	0	40	CBAB	
CN1CCN(NC(=O)C(=O)NCc2cccs2)CC1	9915008	MPEVWJUKMAESFY-UHFFFAOYSA-N	282.369	-0.357	0	40	CBAB	
Cn1ncc2c(=O)n(CC(=O)NC[C@@H]3CCCO3)cnc21	17180135	LVWUIFJDJIALHT-VIFPVBQESA-N	291.311	-0.575	0	40	CBAB	
CC(=O)NCCNC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12	36644336	RISDCGYUEOYKDR-SKDRFNHKSA-N	285.369	-0.307	0	40	CBAB	
C[C@@H](CNC(=O)C1=NN(C)C(=O)CC1)N1CCOCC1	40509843	ZFJVMHIWRBGKMP-JTQLQIEISA-N	282.344	-0.569	0	40	CBAB	
CN1N=C(C(=O)NCCNc2ncccn2)CCC1=O	48010410	UKHXBMNUTVYNTK-UHFFFAOYSA-N	276.300	-0.387	0	40	CBAB	
CN(C)C(=O)c1cc(OCC(=O)N2CCOCC2)n(C)n1	57312467	LOWDYDASQBLVDX-UHFFFAOYSA-N	296.327	-0.641	0	40	CBAB	
CCc1nnc2n1CCN(CCC(=O)N1CCOCC1)C2	69598871	BDPYQJBWBSASFN-UHFFFAOYSA-N	293.371	-0.095	0	40	CBAB	
CC(=O)N1CCO[C@@H](c2cncc(CCC(N)=O)n2)C1	72378975	HULHHJFUTWRQGE-GFCCVEGCSA-N	278.312	-0.186	0	40	CBAB	
Cc1ccc2nc(CNC(=O)[C@H]3CNC(=O)N3)cn2c1	89666051	UJBXOSIXFTUIBX-SNVBAGLBSA-N	273.296	-0.060	0	40	CBAB	
O=C(N[C@@H]1CCc2nccn2C1)[C@@H]1CCS(=O)(=O)C1	97197491	RAOAYTUNMHNJFH-NXEZZACHSA-N	283.353	-0.251	0	40	CBAB	
O=C(O)C12C3[C@@H]4[C@@H]1C1[C@H]2[C@@H]3C4(Br)C1(O)O	103809885	YVIKTMIRJRIHIN-YEJZCKHHSA-N	273.082	-0.363	0	40	CBAB	
Cc1nnc(SCC(=O)Nc2ncccn2)n1N	409165219	UYRFYEIJZDLJIT-UHFFFAOYSA-N	265.302	-0.179	0	40	CBAB	
CCn1c(NCCN(C)C)nc2c1c(=O)n(C)c(=O)n2C	67718	SMDZEGUFCXJCLD-UHFFFAOYSA-N	294.359	-0.573	0	40	CBAB	
Cn1nnnc1SCC(=O)NC(=O)NC(C)(C)C	3350362	CUCMIKLERAJWLR-UHFFFAOYSA-N	272.334	-0.074	0	40	CBAB	
CC1(C)O[C@H]2CO[C@@H](c3n[nH]c(C(N)=O)c3C(N)=O)[C@@H]2O1	4973047	NZWPRDLZCLEPDF-LVSIQRNOSA-N	296.283	-0.801	0	40	CBAB	
C[C@H](Cn1ccnc1)NC(=O)C1=NN(C)C(=O)CC1	42513736	OPEPNSVXOXSTAJ-SECBINFHSA-N	263.301	-0.004	0	40	CBAB	
C[C@@H](NC(=O)Cn1[nH]c(=O)ccc1=O)[C@H]1CCCO1	65608410	LVTVLPDIQDHZJS-RKDXNWHRSA-N	267.285	-0.780	0	40	CBAB	
CCCCNC(=O)N1CCN2C(=O)NC(=O)[C@H]2C1	95467208	XNVOVNLDYKXLOS-MRVPVSSYSA-N	254.290	-0.268	0	40	CBAB	
CCS(=O)(=O)N1CCn2cc(Cn3cncn3)nc2C1	96092535	UNFYKRRVHWIDSJ-UHFFFAOYSA-N	296.356	-0.312	0	40	CBAB	
COc1ccccc1[C@@H](CNC(=O)C(N)=O)OC	96385259	YXUOTMUTRMIOHB-SNVBAGLBSA-N	252.270	-0.016	0	40	CBAB	
O=C(NCCNc1ncnc2c1cnn2CCO)C1CC1	97199843	GMDZSUPLAZZAHK-UHFFFAOYSA-N	290.327	-0.243	0	40	CBAB	
COC(=O)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13	100165239	OIOMJQJOJNSNNC-VUNKHBJGSA-N	265.265	-0.312	0	40	CBAB	
O=C(O)C12[C@@H]3C=C[C@H](O3)C1(C(=O)O)[C@H]1C=C[C@H]2O1	100660846	OPAKOEREOQKBPV-BHFRJAFHSA-N	250.206	-0.197	0	40	CBAB	
C[C@@H]1CN(C[C@@H](O)CN2CCCNCC2)C[C@@H](C)O1	108362990	HJBZXKFAAKNDLH-MCIONIFRSA-N	271.405	-0.248	0	40	CBAB	
Nc1cccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)c1	217413533	IHLIDWDROVYLEV-NXEZZACHSA-N	267.310	-0.036	0	40	CBAB	
O=c1c2ccccc2nnn1CCNS(=O)(=O)C1CC1	238880010	PAALGLJVQAXVEA-UHFFFAOYSA-N	294.336	-0.127	0	40	CBAB	
CO[C@H]1CN(C(=O)CS(C)(=O)=O)Cc2ccnn2C1	247545084	UDLJMSQXOZDLMI-JTQLQIEISA-N	287.341	-0.715	0	40	CBAB	
CN1CCN([C@H]2CCN(C(=O)C3CC3)CC[C@@H]2O)CC1	257264653	LVLGCXDGIWWSHY-KBPBESRZSA-N	281.400	-0.004	0	40	CBAB	
O=C(CN1CCOC[C@@H]1c1ccn[nH]1)N1CCOCC1	257297537	RHSLWRULPBKARD-GFCCVEGCSA-N	280.328	-0.358	0	40	CBAB	
COCCN1CCO[C@H]2CN(C(=O)c3ccnn3C)C[C@H]21	1565546044	RKBSBTVGICRBAC-OLZOCXBDSA-N	294.355	-0.408	0	40	CBAB	
COC(=O)c1ccccc1S(=O)(=O)Nc1nnn[nH]1	4389091	LMCLUXWWRQFWBQ-UHFFFAOYSA-N	283.269	-0.213	0	40	CBAB	
Cn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C	4634770	YNICQCYEETVXOZ-UHFFFAOYSA-N	270.270	-0.863	0	40	CBAB	biogenic,in-vitro
CSCC[C@@H](N)C(=O)NCCS(=O)(=O)O	6425191	ABOWENPAEUTPIO-ZCFIWIBFSA-N	256.349	-0.929	0	40	CBAB	
Cc1nc(C)c(CC(=O)N2CCC(C(N)=O)CC2)c(=O)[nH]1	19937473	JJFDBPVNMGZGIL-UHFFFAOYSA-N	292.339	-0.347	0	40	CBAB	
Cn1c(=O)[nH]c(=O)c2[nH]c(CSCC(=O)O)nc21	32221280	ZMBOBBNMMWPIEU-UHFFFAOYSA-N	270.270	-0.732	0	40	CBAB	
CNS(=O)(=O)c1ccc(C(=O)N[C@H](C)COC)o1	44918080	ZFNHPVSEZKTMRF-SSDOTTSWSA-N	276.314	-0.048	0	40	CBAB	
C[C@@H](C(=O)NC(=O)NC1CC1)N1CCC[C@H](O)C1	48391264	YONAUZKDQVTTJY-WPRPVWTQSA-N	255.318	-0.180	0	40	CBAB	
O=S1(=O)C[C@H](O)[C@@H](N(CCO)Cc2ccccc2)C1	48484441	HHWSZRHCIALLQU-STQMWFEESA-N	285.365	-0.361	0	40	CBAB	
CNC(=O)[C@H]1CCCN1S(=O)(=O)c1cccnc1	49240775	VHKREPUGYIKXTK-SNVBAGLBSA-N	269.326	-0.019	0	40	CBAB	
COCCNC(=O)CN1CCN(Cc2nnc(C)o2)CC1	57991850	QTRAXPAHJTZZSK-UHFFFAOYSA-N	297.359	-0.742	0	40	CBAB	
CNC(=O)C1CCN(C(=O)Cn2cccn2)CC1	69645668	ZGMROMNAOXREEC-UHFFFAOYSA-N	250.302	-0.132	0	40	CBAB	
COC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)N1CCCCCC1	71897134	YBMBCKUFUAFJCR-NEPJUHHUSA-N	284.356	-0.003	0	40	CBAB	
C[C@@H]1CCCN(C(=O)CS(=O)(=O)CC(=O)O)C1	96509665	IEBIEOGWYFACCG-MRVPVSSYSA-N	263.315	-0.256	0	40	CBAB	
CNC(=O)[C@]1(C)CN(C(=O)c2cnco2)CCO1	257237696	HHQPSOBZQSBECQ-NSHDSACASA-N	253.258	-0.348	0	40	CBAB	
CN(CC(N)=O)C[C@@H]1CN(c2ccc(F)cn2)CCO1	283845056	TWJXADWGLAZLMW-LLVKDONJSA-N	282.319	-0.157	0	40	CBAB	
CC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C1COC1)C2	604381667	KFGKHCRGIWSFKD-GFCCVEGCSA-N	281.356	-0.998	0	40	CBAB	biogenic,in-vitro
CC(=O)c1ccccc1OC[C@@H](O)CN(CCO)CCO	2701391	UANTYFAWWZEVRP-ZDUSSCGKSA-N	297.351	-0.085	0	40	CBAB	
Cn1nccc1C(=O)NCCNC(=O)c1ccnn1C	3672218	FMLKFAALYNKHBV-UHFFFAOYSA-N	276.300	-0.687	0	40	CBAB	
O=C(Cc1noc(C(=O)NCCO)n1)Nc1ccccc1	32069810	YOQAZWGPJALPTN-UHFFFAOYSA-N	290.279	-0.027	0	40	CBAB	
COc1nn(C)cc1C(=O)NCC(=O)NC1CC1	49030629	HVQHFULGXFOIIJ-UHFFFAOYSA-N	252.274	-0.563	0	40	CBAB	
C[C@@H]1CN(C[C@H](O)CN2CCCNCC2)C[C@@H](C)O1	64875863	HJBZXKFAAKNDLH-MGPQQGTHSA-N	271.405	-0.248	0	40	CBAB	
Cn1c(N)c(I)c(=O)n(C)c1=O	71255893	XMPRGKRBCDQDPW-UHFFFAOYSA-N	281.053	-0.729	0	40	CBAB	
CCOC(=O)[C@@H](C)N(C)S(=O)(=O)c1cnn(C)c1	75110654	RDXJZZWTCXUCTI-MRVPVSSYSA-N	275.330	-0.008	0	40	CBAB	
O=C(CN1CCCNC1=O)N1CCC[C@@H](n2cncn2)C1	75602533	GRHSGWZSGKICBB-LLVKDONJSA-N	292.343	-0.143	0	40	CBAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc2c([nH]c1=O)CCC2	89764863	DOORWPNGVHTYPN-SECBINFHSA-N	296.348	-0.220	0	40	CBAB	
Cc1cc(CN2CCN(CCS(N)(=O)=O)CC2)no1	118888389	SMGSSBAIXHAVNA-UHFFFAOYSA-N	288.373	-0.611	0	40	CBAB	
COc1ncccc1C(=O)N1CC(N2C(=O)COC2=O)C1	225696122	LRAAUMUPLSUZJQ-UHFFFAOYSA-N	291.263	-0.107	0	40	CBAB	
NCCOc1ccc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)cc1	257224263	FBAHEIOPAVBKOF-JHJVBQTASA-N	280.324	-0.362	0	40	CBAB	
CN(C[C@]1(O)CCCN(c2ncccn2)C1)C(=O)CN	257233017	GNKCZXHZYUMEBO-CYBMUJFWSA-N	279.344	-0.775	0	40	CBAB	
COCCC(=O)N1CCN(C(C)C)C[C@H]1C(N)=O	257243016	IFEKEHKQGCTOCX-JTQLQIEISA-N	257.334	-0.571	0	40	CBAB	
Cc1cc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)no1	257323758	WLSFSLFJNUNCKF-RAIGVLPGSA-N	295.339	-0.063	0	40	CBAB	
CC(C)(C)n1nnc(CN2CC(N3CC[C@H](O)C3)C2)n1	585102486	GRMZBXGZLJWJRD-NSHDSACASA-N	280.376	-0.321	0	40	CBAB	
CN1CC[C@@]2(CCCN(C(=O)c3ncn(C)n3)C2)C1=O	1565547012	MACOWDDSYKUVNN-CYBMUJFWSA-N	277.328	-0.100	0	40	CBAB	
O=C1[C@@H]2[C@H](O)CS(=O)(=O)[C@H]2C(=O)N1Cc1ccccc1	1888959349	WXBMTRAOFNCJMW-GMTAPVOTSA-N	295.316	-0.671	0	40	CBAB	
CN(C)CCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	4294789	LQPOKYQPPSTSHV-DYNIEEOBSA-N	280.324	-0.195	0	40	CBAB	
Cn1nnnc1SCCC(=O)N1CCOCC1	4434218	WQISIWRMYNVZJD-UHFFFAOYSA-N	257.319	-0.449	0	40	CBAB	
O=c1c2ccccc2ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4990789	LVFOHHDSTHVJEE-WGBDABJCSA-N	278.264	-0.992	0	40	CBAB	
CN1CCN(C(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	5248193	SLKUSNFTDNBOIZ-YTWAJWBKSA-N	266.297	-0.585	0	40	CBAB	
CC(C)(C)N1C[C@@H](C(=O)N(CCO)CCO)CC1=O	6857453	QKUSXGQVFDWNRS-JTQLQIEISA-N	272.345	-0.553	0	40	CBAB	
C[C@H](O)[C@H](NC[C@@H](O)COc1ccccc1)C(=O)O	16322547	XGUKFKZPOIUQMI-UMNHJUIQSA-N	269.297	-0.150	0	40	CBAB	
CC(C)[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)O	19978905	WQENNCCHBPDCIV-SFYZADRCSA-N	278.330	-0.418	0	40	CBAB	
O=c1[nH]ncc(N2CCN(CCO)CC2)c1Cl	20030770	GQZKJVQKMQGFHZ-UHFFFAOYSA-N	258.709	-0.462	0	40	CBAB	
CCOc1ccccc1CCC(=O)NC(C(N)=O)C(N)=O	32907441	DOLKGZCRQPWAAN-UHFFFAOYSA-N	293.323	-0.527	0	40	CBAB	
CC(C)N(CC(=O)O)S(=O)(=O)c1cnn(C)c1	37994453	ASKITLXVSRRDNJ-UHFFFAOYSA-N	261.303	-0.096	0	40	CBAB	
NC(=O)COc1ccc(/C=C2/NC(=S)NC2=O)cc1	39383921	ZQXFXIIFXTTXIC-WEVVVXLNSA-N	277.305	-0.104	0	40	CBAB	
CNC(=O)c1nn(CC(N)=O)c(=O)c2ccccc12	58379713	CCWAMFABSINTGB-UHFFFAOYSA-N	260.253	-0.759	0	40	CBAB	
CCc1noc(CN2CCN(C(=O)COC)CC2)n1	69484259	IAKIATMWGBIKSC-UHFFFAOYSA-N	268.317	-0.077	0	40	CBAB	
C[C@@H](O)CN1CCN(CC(=O)N[C@H](C)C2CC2)CC1	70010928	LHTYKYADPPRGNQ-VXGBXAGGSA-N	269.389	-0.101	0	40	CBAB	
Cc1[nH]nc(S(=O)(=O)N2CCNCC2)c1C(=O)O	70446571	WOGLLFSUOOUIMG-UHFFFAOYSA-N	274.302	-0.990	0	40	CBAB	
O=C([C@H]1CC(=O)N(C2CCOCC2)C1)N1CCOCC1	85472767	KKSIOXJLVQEMOH-NSHDSACASA-N	282.340	-0.127	0	40	CBAB	
C[C@@H]([C@@H](C)NCC(=O)N1CCNC1=O)n1cccn1	95389592	GYWWROWPEIPRER-ZJUUUORDSA-N	265.317	-0.026	0	40	CBAB	
CS(=O)(=O)N1CC[C@H]2C[C@H](C(=O)NC3CC3)O[C@H]2C1	96066292	AAMBYMCUIQBXMV-GDPRMGEGSA-N	288.369	-0.296	0	40	CBAB	
CC(C)[C@@H]1C(=O)NCCN1S(=O)(=O)c1cnn(C)c1	104102011	QCIYIORPUJAGJT-SNVBAGLBSA-N	286.357	-0.435	0	40	CBAB	
CC(C)N1CCN(C(=O)c2cccnc2N)[C@H](C(N)=O)C1	257279297	OFZDFYFTSHJYHY-NSHDSACASA-N	291.355	-0.316	0	40	CBAB	
O=C(Cc1ccncc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257320306	VWEMILSHJBHNBS-ZIAGYGMSSA-N	291.351	-0.472	0	40	CBAB	
O=C(NCCc1ccccc1)C(=O)NC[C@@]1(O)CCOC1	575415577	AQXLWNCWTOAGOH-HNNXBMFYSA-N	292.335	-0.387	0	40	CBAB	
CN(C)C(=O)[C@@]1(F)CCN(c2cc(=O)n(C)cn2)C1	1775969459	STFLCTBIDQGHKN-GFCCVEGCSA-N	268.292	-0.213	0	40	CBAB	
CCO[C@@H]1O[C@@H]([C@@H]2COC(=S)O2)[C@@H](O)[C@H]1O	4933639	JTOXXBOMOXTNLX-YOWKYNACSA-N	250.272	-0.830	0	40	CBAB	
NS(=O)(=O)c1ccc2c(c1)oc(=O)n2CCC(=O)O	8728649	WKRIYKYDPGIKRA-UHFFFAOYSA-N	286.265	-0.283	0	40	CBAB	
O=C(O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1cccs1	12336278	GPQQYSLEPAAZBE-BQBZGAKWSA-N	277.323	-0.043	0	40	CBAB	
OC[C@@H](O)[C@@H](O)c1n[nH]c2nc3ccccc3nc12	16545537	OFVNCXZAKRZDJU-LDYMZIIASA-N	260.253	-0.107	0	40	CBAB	
N[C@H](CCCCn1nnc2c(O)ncnc21)C(=O)O	17046492	DVEDGBXHFNHXPA-ZCFIWIBFSA-N	266.261	-0.491	0	40	CBAB	
COC[C@@H](C)NC(=O)CN1CCN(c2cnccn2)CC1	27632145	BDNLZBKYWGIXBM-GFCCVEGCSA-N	293.371	-0.250	0	40	CBAB	
CNC(=O)NC(=O)CNc1cccc(-c2nnnn2C)c1	30588135	GBMBUUISJWDAAW-UHFFFAOYSA-N	289.299	-0.255	0	40	CBAB	
CC(=O)N1CCN(S(=O)(=O)c2cn[nH]c2C)CC1	37730983	PZOIKLHAWAOFQC-UHFFFAOYSA-N	272.330	-0.429	0	40	CBAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccccc1F	58266321	MMYWHPRZYXDKPR-UHFFFAOYSA-N	290.316	-0.052	0	40	CBAB	
C[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccncc1	65567034	YECIQFXSPYAWGV-SNVBAGLBSA-N	288.307	-0.181	0	40	CBAB	
O=C1CC[C@H](NC(=O)c2cnn3ccccc23)C(=O)N1	82271358	UQMJMLWYPCOZDO-VIFPVBQESA-N	272.264	-0.131	0	40	CBAB	
CCCS(=O)(=O)NC[C@H](O)CN1CCCC1	95399825	SYTFDXOQPXEHNR-JTQLQIEISA-N	250.364	-0.228	0	40	CBAB	
COc1cc(N2CCN(Cc3ncnn3C)CC2)ncn1	184070757	VBSUODPDTYWDTH-UHFFFAOYSA-N	289.343	-0.064	0	40	CBAB	
O=S(=O)(N1CCOCC1)N1C[C@H]2C[C@H]1CS2	575616540	PCJZLIACFKJETM-DTWKUNHWSA-N	264.372	-0.247	0	40	CBAB	
COC(=O)C[C@H]1S[C@@H](C(=O)OC)[C@H](C(=O)OC)C1=O	398971	UZUFMTNFEXJYJM-SLBFFKMLSA-N	290.293	-0.435	0	40	CBAB	
N[C@@H](CSCCSC[C@H](N)C(=O)O)C(=O)O	1763727	MJARHCRAWLXDKO-WDSKDSINSA-N	268.360	-0.723	0	40	CBAB	
CNC(=O)NC(=O)CN1C(=O)NC2(CCCCC2)C1=O	5292017	ZESGCXHUWVKFQI-UHFFFAOYSA-N	282.300	-0.303	0	40	CBAB	
C[C@@H](O)CN1C(=S)S[C@@H]2CS(=O)(=O)C[C@@H]21	7995075	BDXCOVRNATXHHK-DSYKOEDSSA-N	267.397	-0.134	0	40	CBAB	
CCOC(=O)Cc1c(C)nc2nc(N)nn2c1O	12413473	YZXCXUKIUQODFQ-UHFFFAOYSA-N	251.246	-0.174	0	40	CBAB	
COCCNC(=O)C1=NN(c2ccccc2)C(=O)CN1	32633275	RAAZUBKVODVKLX-UHFFFAOYSA-N	276.296	-0.301	0	40	CBAB	
NS(=O)(=O)N1CCN(C(=O)c2ccccc2)CC1	40217549	DEQQWGSUGAOHSP-UHFFFAOYSA-N	269.326	-0.352	0	40	CBAB	
C[C@H](CNC(=O)C1=NN(C)C(=O)CC1)N1CCOCC1	40509845	ZFJVMHIWRBGKMP-SNVBAGLBSA-N	282.344	-0.569	0	40	CBAB	
O=C(CN1CCC(CO)CC1)NC[C@@H]1CCCO1	47958785	CBKLGQQILPRJDW-LBPRGKRZSA-N	256.346	-0.014	0	40	CBAB	
CCS(=O)(=O)N1CCN(C(=O)c2csnn2)CC1	52051153	GJCJSKKCQIWHQV-UHFFFAOYSA-N	290.370	-0.354	0	40	CBAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2cc[nH]n2)CC1	72269678	YLSDEOQRJABMDG-NSHDSACASA-N	282.344	-0.435	0	40	CBAB	
CCCNC(=O)CN1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1	72300708	SYHYOSZETTVQMU-IINYFYTJSA-N	296.371	-0.177	0	40	CBAB	
COC(=O)C1=NO[C@H](C(=O)OCC(=O)NCC(C)C)C1	75607308	LGTKCZCJWRRUIO-VIFPVBQESA-N	286.284	-0.380	0	40	CBAB	
O=C(NCCN1CCOCC1)C1(O)Cc2ccccc2C1	76019178	OZQKGGWRBGVMDP-UHFFFAOYSA-N	290.363	-0.035	0	40	CBAB	
O=S1(=O)CC[C@H](Nc2nccn3cnnc23)C1	79467800	QDAZEJDJOKZXQW-ZETCQYMHSA-N	253.287	-0.277	0	40	CBAB	
CC(=O)NC[C@]1(O)CCN(C(=O)c2ncoc2C)C[C@H]1O	257204624	AVONPDYPYYOXDH-ZWNOBZJWSA-N	297.311	-0.943	0	40	CBAB	
CN1C(=O)CO[C@H]2CCN(C(=O)c3cccnn3)CC[C@@H]21	257249519	JISOHGGWCJQMON-RYUDHWBXSA-N	290.323	-0.062	0	40	CBAB	
CCN(CC)C[C@@H]1OC[C@@H](NCc2nccn2C)[C@H]1O	514288613	JCYRIFKNEZXBQQ-MBNYWOFBSA-N	282.388	-0.020	0	40	CBAB	biogenic,in-vitro
CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(CC3CC3)C2)C1	514290430	ZHINILKIUFHKMB-ZIAGYGMSSA-N	279.384	-0.252	0	40	CBAB	biogenic,in-vitro
CCN(C(=O)c1ccoc1)[C@@H]1COC[C@@H](O)[C@H]1O	585287026	RATZEZCWUIXKPM-MXWKQRLJSA-N	255.270	-0.138	0	40	CBAB	
CC(C)n1ccc(C(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)n1	643585099	JFCFBFYKZAAHFP-MXWKQRLJSA-N	269.301	-0.686	0	40	CBAB	
C[C@H](O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	5106448	LLURZZQATGMQGS-ICYVHAGMSA-N	298.291	-0.344	0	40	CBAB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1O	13804113	HQQDXKDIQWQEPU-WELKYAGFSA-N	289.287	-0.131	0	40	CBAB	
Nc1nc(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1Cl	17142057	NGGRGTWYSXYVDK-LYFYHCNISA-N	261.665	-0.880	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](N)[C@@H](CO)O1	17157971	MVAJRASUDLEWKZ-QYNIQEEDSA-N	250.262	-0.984	0	40	CBAB	
O=C([C@@H]1C[C@H](O)CN1)N1CCN(c2nccs2)CC1	20434206	XSFHBXBIESIRBS-UWVGGRQHSA-N	282.369	-0.486	0	40	CBAB	
Cn1cc(S(=O)(=O)NC[C@H]2CCCN2)cc1C(N)=O	53254542	JVLXIULVOIUCII-MRVPVSSYSA-N	286.357	-0.846	0	40	CBAB	
CN(C)C[C@@H]1CN(CCS(C)(=O)=O)CCO1	69696587	QDSQBBDMOHKYKB-SNVBAGLBSA-N	250.364	-0.707	0	40	CBAB	
C[C@]1(C(=O)O)CCCN1C(=O)CN1CSCC1=O	79479170	ICERXQNYKADAHJ-LLVKDONJSA-N	272.326	-0.015	0	40	CBAB	
CN1CCN(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)CC1	102205676	DTHXGCCOONLCLN-YFKTTZPYSA-N	279.340	-0.212	0	40	CBAB	
CCc1n[nH]c([C@@H]2CN(C[C@@H](O)COC)CCO2)n1	107141537	LGGPREFKWRFIOZ-ZJUUUORDSA-N	270.333	-0.252	0	40	CBAB	
O=C(OC[C@@H]1CO1)[C@H]1C[C@H]2O[C@H]2C[C@H]1C(=O)OC[C@@H]1CO1	113845711	ITZGNPZZAICLKA-WUFAPUTGSA-N	298.291	-0.336	0	40	CBAB	
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCNCCO	170623091	XDWKVGTWSHBCSO-DTIDVZRVSA-N	250.298	-0.625	0	40	CBAB	
O=C(NCCn1nnc2ccccc2c1=O)c1cnn[nH]1	225798385	AMDOQSKNCILFIK-UHFFFAOYSA-N	285.267	-0.660	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(C)=O)CCN1C(=O)c1cccnc1	257344492	ZXNMWOWTMAOGHC-LBPRGKRZSA-N	290.323	-0.500	0	40	CBAB	
CN(C)c1ccc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)cn1	585283764	DKZGGCCUISRKIE-WZRBSPASSA-N	295.339	-0.754	0	40	CBAB	
N[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)O	2539998	SZIGXRNNKJDSAT-MRVPVSSYSA-N	283.236	-0.442	0	40	CBAB	
CN(CC(=O)NCCO)S(=O)(=O)c1ccc(F)cc1	16187858	KJNYXEOQVSODBO-UHFFFAOYSA-N	290.316	-0.445	0	40	CBAB	
O=C1C[C@H](C(=O)NC[C@@H]2CCCO2)n2ncnc2N1	16990860	TYZUYKQTLFLGMX-JGVFFNPUSA-N	265.273	-0.543	0	40	CBAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	18173379	JKACUXCTUOMLPE-IUCAKERBSA-N	291.238	-0.184	0	40	CBAB	
CC(NCCCN(C)C)=C1C(=O)NC(=O)NC1=O	20267255	WAVLYISILYABTI-UHFFFAOYSA-N	254.290	-0.832	0	40	CBAB	
C[C@]1(NC(=O)c2ccc(O)nn2)CCS(=O)(=O)C1	22740682	YKAXXOLPTAEIOE-JTQLQIEISA-N	271.298	-0.511	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)NOCc2ccccc2)c1=O	32992492	OOMIKMFXOWBOQH-UHFFFAOYSA-N	289.291	-0.205	0	40	CBAB	
Cc1ccc(N2Cc3nc(=O)n(CC(N)=O)n3C2=O)cc1	36358460	PLNGJJHLWVDYEM-UHFFFAOYSA-N	287.279	-0.173	0	40	CBAB	
Cc1cnc(C(=O)N2CCN(S(C)(=O)=O)CC2)cn1	40480853	ZQAKSSLUGRLMPO-UHFFFAOYSA-N	284.341	-0.498	0	40	CBAB	
CS(=O)(=O)N1CCN(c2cc(Cl)nc(N)n2)CC1	40497774	PVDOCAGIVCIJGA-UHFFFAOYSA-N	291.764	-0.206	0	40	CBAB	
Cn1c(CSCCS(C)(=O)=O)cc(=O)n(C)c1=O	58393655	JOJQVQCQFWIHDQ-UHFFFAOYSA-N	292.382	-0.638	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CC[C@@H](C(=O)O)C2)c1	62132755	WUVKUSHXTUGOCB-SSDOTTSWSA-N	259.287	-0.485	0	40	CBAB	
Cn1cccc(NC(=O)C(=O)N2CCOC(C)(C)C2)c1=O	89919526	DAECEVKPCFPXKB-UHFFFAOYSA-N	293.323	-0.039	0	40	CBAB	
CN(C)C(=O)N1C[C@@H]2COC[C@]2(CN2CCOCC2)C1	96108288	ICEDGBWTXQNFOM-OCCSQVGLSA-N	283.372	-0.051	0	40	CBAB	
CCOC(=O)[C@@]1(COC)CCCN(CC(N)=O)C1	242001092	VCXRTMQOXJDNSS-LBPRGKRZSA-N	258.318	-0.237	0	40	CBAB	
O=C(O)COC(=O)[C@H](Cc1ccccc1)NC(=O)CO	247434633	VLSLNOKRBFUGQY-JTQLQIEISA-N	281.264	-0.666	0	40	CBAB	
CCn1nc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)cc1C	257265100	LXIBXFWZNUFLGS-NSHDSACASA-N	293.371	-0.299	0	40	CBAB	
O=C(NCCCn1ccnc1)[C@H]1C[C@]2(CNCCO2)CO1	2056226170	MCSIRRWOAPJHKY-OCCSQVGLSA-N	294.355	-0.463	0	40	CBAB	
OC[C@@H]1O[C@@H](Oc2ccc(Cl)cc2)[C@@H](O)[C@H](O)[C@@H]1O	1074256	VTNZLQTUEWINQW-MTVMDMGHSA-N	290.699	-0.481	0	40	CBAB	biogenic
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)CC(C)C	1756816	KULVANYRQXOALD-ORAHPGNNSA-N	295.339	-0.092	0	40	CBAB	
Cc1cc(NC(=O)CSc2nncc(=O)n2N)no1	4338193	OWRVJDUYJACHDT-UHFFFAOYSA-N	282.285	-0.621	0	40	CBAB	
CC(=O)O[C@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H](O)CO	5228307	MWHWTXULRQTAPZ-IGORNWKESA-N	262.258	-0.852	0	40	CBAB	
CCOc1nonc1NC(=O)CN1CCOCC1	19933745	FMCKXEPDZXCYBZ-UHFFFAOYSA-N	256.262	-0.261	0	40	CBAB	
O=C([C@@H]1C[C@@H](O)CN1)N1CCN(c2nccs2)CC1	20434207	XSFHBXBIESIRBS-ZJUUUORDSA-N	282.369	-0.486	0	40	CBAB	
O=C(O)CNS(=O)(=O)c1c[nH]c2ncccc12	36379835	VSMPKSJYUUOUMX-UHFFFAOYSA-N	255.255	-0.074	0	40	CBAB	in-vitro
CCNC(=O)N1CCC[C@H](CNS(N)(=O)=O)C1	40220875	KMSWCFGKKZRHGR-MRVPVSSYSA-N	264.351	-0.779	0	40	CBAB	
OC[C@H]1O[C@@H](n2ccc(=S)[nH]c2=S)[C@H](O)[C@@H]1O	44020131	OKYRYFXQZRFDQL-XVFCMESISA-N	276.339	-0.113	0	40	CBAB	in-vitro
O=S(=O)(NCCc1cccnc1)N1CCOCC1	44907646	GVUBVJBLSWYINP-UHFFFAOYSA-N	271.342	-0.209	0	40	CBAB	
Cc1cnn(CC(=O)N[C@]2(C)CCS(=O)(=O)C2)c1	54971197	XUEJKYUXFIBZIY-LLVKDONJSA-N	271.342	-0.115	0	40	CBAB	
Cc1nc([C@@H]2CCCN2C(=O)CNS(C)(=O)=O)no1	76043877	XPDVXOPOKKXUBP-QMMMGPOBSA-N	288.329	-0.409	0	40	CBAB	
CCS(=O)(=O)N(C)CC(=O)N1CCN(C)CC1	78353998	RSIGFHWSAOWJGC-UHFFFAOYSA-N	263.363	-0.958	0	40	CBAB	
COCC(=O)N1CCN(C(=O)C2=CCCCO2)CC1	78903210	IGDRZJXVUAYKMQ-UHFFFAOYSA-N	268.313	-0.002	0	40	CBAB	
O=CN1CCN(S(=O)(=O)Cc2ccon2)CC1	79109772	AEABCCDGXNGVLV-UHFFFAOYSA-N	259.287	-0.722	0	40	CBAB	
COC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C)C(=O)O)C1	96295903	QEIITRXHOIHGMT-ZITKLIBNSA-N	260.242	-0.930	0	40	CBAB	biogenic,in-vitro
CNC(=O)NC(=O)[C@@H](C)N1CCn2ccnc2C1	97201661	JCFXPXWMQFXFGC-MRVPVSSYSA-N	251.290	-0.457	0	40	CBAB	
COC(=O)[C@@H]1CS(=O)(=O)[C@H](C(F)F)CC(=O)N1	225806646	BXCCVJUYXOQPPK-WHFBIAKZSA-N	271.241	-0.904	0	40	CBAB	
CO[C@H]1C[C@H](n2cc(C(=O)O)ccc2=O)[C@@H](CO)O1	257337561	YTHYFBPQQWHFFB-IQJOONFLSA-N	269.253	-0.159	0	40	CBAB	
Cc1cc(C(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)ccn1	585285744	RKLQKEXPCYSBFV-MXWKQRLJSA-N	252.270	-0.760	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc1ccco1	36720	OHROHCTYBLETFY-UHFFFAOYSA-N	285.281	-0.557	0	40	CBAB	
Nc1no[n+]([O-])c1C(=O)NC[C@H]1CCCN2CCCC[C@@H]12	4593980	GFOQHGUOTJDQGB-ZJUUUORDSA-N	295.343	-0.116	0	40	CBAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)c1nc2ccccc2s1	4777683	SNBWKUSVRMVCKB-WKJUBOCMSA-N	285.321	-0.595	0	40	CBAB	
Nc1cc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)n[nH]c2c(=S)[nH]1	5973889	PTHQAQQFLXGMLE-JIWLVABUSA-N	298.324	-0.643	0	40	CBAB	
CCCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	6050744	WUGCFTXJXHYVQX-UHFFFAOYSA-N	283.284	-0.808	0	40	CBAB	
C[C@@H]1CN(S(C)(=O)=O)[C@H](C)CN1S(C)(=O)=O	6183221	QANUXDWPXCLSQB-HTQZYQBOSA-N	270.376	-0.700	0	40	CBAB	
Cc1cc(NC(=O)C(=O)N2CCN(CCO)CC2)no1	20622617	JXXVGPBROWOQST-UHFFFAOYSA-N	282.300	-0.942	0	40	CBAB	
C[C@@H](Cn1cccn1)NC(=O)C1=NN(C)C(=O)CC1	31396485	RNADPOXMWORVNX-VIFPVBQESA-N	263.301	-0.004	0	40	CBAB	
O=C(O)C[C@@H]1CNC(N2CCSCC2)=NC1=O	40175470	IVMVETYBVGQUEU-SSDOTTSWSA-N	257.315	-0.388	0	40	CBAB	
CC(C)CS(=O)(=O)CC(=O)N1CCC[C@H](C(N)=O)C1	46139864	MMYHMWKXZIRSKZ-JTQLQIEISA-N	290.385	-0.219	0	40	CBAB	
C[C@H](O)CNC(=O)Nc1ccc(S(C)(=O)=O)nc1	49204143	HUTIERGOSOBVQX-ZETCQYMHSA-N	273.314	-0.013	0	40	CBAB	
NS(=O)(=O)NCc1ccccc1Cn1cncn1	65456947	MSNWHACALMEEBC-UHFFFAOYSA-N	267.314	-0.381	0	40	CBAB	
CN(C)C[C@@H]1CN(CCN2C(=O)NC(C)(C)C2=O)CCO1	69665668	LJHDZJHXFDKUNP-LLVKDONJSA-N	298.387	-0.421	0	40	CBAB	
NC(=O)CN1[C@H]2CC[C@H]1CC(NC(=O)C1CC1)C2	100433748	MMIFSIWKVQVSSH-QWRGUYRKSA-N	251.330	-0.007	0	40	CBAB	
CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(C(=O)CO)C1	257239562	HPWKKEJOMIHWBQ-ZETCQYMHSA-N	273.314	-0.879	0	40	CBAB	
Cc1nccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)n1	257327147	XAEJYZZJQKMRPF-FBIMIBRVSA-N	251.286	-0.211	0	40	CBAB	
NC(=O)[C@H]1CN(C(=O)c2cccc(C(=O)O)c2)CCO1	261711013	DNUMIYUUCVFRQJ-SNVBAGLBSA-N	278.264	-0.289	0	40	CBAB	
O=C([C@H]1CN(c2cnccn2)CCO1)N1CCOCC1	1889101194	NVXAWJFLVODFBR-LLVKDONJSA-N	278.312	-0.459	0	40	CBAB	
CC(=O)NC[C@]1(O)CCN(Cc2scnc2C)C[C@H]1O	2037845564	CFKCWJXZEBIHDZ-CHWSQXEVSA-N	299.396	-0.115	0	40	CBAB	
Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1	1545060	PTOAARAWEBMLNO-SRQIZXRXSA-N	285.691	-0.297	0	40	CBAB	
Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1	1686197	PTOAARAWEBMLNO-JKUQZMGJSA-N	285.691	-0.297	0	40	CBAB	
O=C(O)CCNC(=O)Cn1nnc2ccccc2c1=O	2237479	PYNGQTARQIMUSB-UHFFFAOYSA-N	276.252	-0.618	0	40	CBAB	
COc1ccc(CNC(=O)C(=O)NC[C@H](C)O)cc1	4702967	BOTNUVYYSRMRQU-VIFPVBQESA-N	266.297	-0.192	0	40	CBAB	
CC1(C)O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](OC(=O)CF)[C@H]2O1	4792412	FUDKQBGGFSYOSZ-CEWVUARQSA-N	280.248	-0.903	0	40	CBAB	
C[C@H](O)[C@H](NC[C@H](O)COc1ccccc1)C(=O)O	5368311	XGUKFKZPOIUQMI-NHCYSSNCSA-N	269.297	-0.150	0	40	CBAB	
O=C(O)CNS(=O)(=O)c1cccc(C(=O)O)c1	12042473	SHIMYPKCGFBAHL-UHFFFAOYSA-N	259.239	-0.252	0	40	CBAB	
O=C(NCCN1CCOCC1)C(=O)Nc1cccnc1	20665248	ZFHYHRXBECSKPZ-UHFFFAOYSA-N	278.312	-0.532	0	40	CBAB	
O=C(NCCN1CCNCC1)C(=O)Nc1ccccc1	22035960	VMFAUIOTSKADNI-UHFFFAOYSA-N	276.340	-0.354	0	40	CBAB	
CNC(=O)NC(=O)CNc1ccc(-n2cnnn2)c(C)c1	29943925	IIVOBJHTYOLUIN-UHFFFAOYSA-N	289.299	-0.162	0	40	CBAB	
CN(CCCNC(=O)c1ccc(O)nn1)S(C)(=O)=O	31963369	QAHVMVNAYJJZIM-UHFFFAOYSA-N	288.329	-0.807	0	40	CBAB	
CS(=O)(=O)Nc1ccc(-n2nnc(C(=O)O)c2N)cc1	33435969	GCDBCNXMSVKIJC-UHFFFAOYSA-N	297.296	-0.081	0	40	CBAB	
CCN1C[C@H](C(=O)N2CCO[C@H](C(=O)O)C2)CC1=O	43701884	RKUVVFFRTIZZPZ-BDAKNGLRSA-N	270.285	-0.833	0	40	CBAB	
COC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1	45953626	ILHVIROQSRNVIQ-QMMMGPOBSA-N	298.320	-0.140	0	40	CBAB	
CS(=O)(=O)N1CCN(CCC2CCNCC2)CC1	62084872	YEFAJUZARDGRRL-UHFFFAOYSA-N	275.418	-0.047	0	40	CBAB	
CC(=O)N1CCN(c2cnccn2)C[C@H](CO)C1	72376705	UXURJDMTNFMTRE-LLVKDONJSA-N	250.302	-0.246	0	40	CBAB	
CS(=O)(=O)N1CCCC[C@H]1Cn1cc(CO)nn1	95619010	RXAVQKPJQTXQGN-JTQLQIEISA-N	274.346	-0.416	0	40	CBAB	
COCC(=O)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1	96053662	KQJBKFPAKLMLIO-ONGXEEELSA-N	276.296	-0.456	0	40	CBAB	
Cn1nnc(-c2ccc(OCC(=O)NCCO)cc2)n1	96223837	YTZFRTZSIMTECK-UHFFFAOYSA-N	277.284	-0.636	0	40	CBAB	
CCS(=O)(=O)N(C)CC(=O)NC[C@@H]1CCCO1	175674430	NOZKAJXXFGSSKK-VIFPVBQESA-N	264.347	-0.437	0	40	CBAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(O)ncn1	225525746	ZRVLZULVPUYXIC-ZCFIWIBFSA-N	257.271	-0.901	0	40	CBAB	
O=C(NCCn1nc(C2CC2)ccc1=O)c1cnn[nH]1	585149926	CEHYKVAVQFAJTD-UHFFFAOYSA-N	274.284	-0.331	0	40	CBAB	
Cc1cc(N2C[C@H]3C(=O)N(C)C(=O)[C@H]3C2)n2ncnc2n1	866164951	DINRNZDCFGEQSL-DTORHVGOSA-N	286.295	-0.516	0	40	CBAB	
Cc1nnc(NC(=O)Cn2ncn(N)c2=S)s1	3617711	KIOMNTCMDQUMPP-UHFFFAOYSA-N	271.331	-0.073	0	40	CBAB	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@@H]12	3830927	ZSKVGTPCRGIANV-BKPPORCPSA-N	299.352	-0.176	0	40	CBAB	in-vitro
CCOC(=O)CCCCC(=O)N[C@H](CO)C(=O)NC	4340108	XZPLFUIQKNKIRK-SECBINFHSA-N	274.317	-0.667	0	40	CBAB	
CN(C)S(=O)(=O)N[C@@H](C(=O)O)[C@H](O)c1ccccc1	5509123	PMZZXSSRVVWKEH-NXEZZACHSA-N	288.325	-0.431	0	40	CBAB	
CS(=O)(=O)NCc1ccc(N2CCOCC2)nc1	32885548	QTEUMSQVXPXJNT-UHFFFAOYSA-N	271.342	-0.033	0	40	CBAB	
C[C@H](Cn1cccn1)NC(=O)[C@H]1CCS(=O)(=O)C1	42367763	HJKWFVHUYUSTBR-ZJUUUORDSA-N	271.342	-0.178	0	40	CBAB	
Cc1nc(C(=O)N2CCN(C)C[C@H]2C(N)=O)co1	72361507	VZAYYLUSPOIVRA-VIFPVBQESA-N	252.274	-0.775	0	40	CBAB	
Cc1nc([C@H]2CCN2S(C)(=O)=O)cc(N2CC(O)C2)n1	72387674	OFMMYSVZLSBGKX-LLVKDONJSA-N	298.368	-0.328	0	40	CBAB	
O=CN(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1	217393280	KOUUFQFOPZQRBI-LBPRGKRZSA-N	290.385	-0.646	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)CCN2CCCC2)C1	257204197	ATLZUPTZNSSWDE-ZDUSSCGKSA-N	296.415	-0.392	0	40	CBAB	
CN(C)C(=O)NCc1cc(=O)n2c(n1)CNCCC2	306126626	FAMVUTSFWWFCCS-UHFFFAOYSA-N	265.317	-0.492	0	40	CBAB	
Cc1ccc(CNCCN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	575421204	NQHOPJGYRFCMRS-KBPBESRZSA-N	298.408	-0.168	0	40	CBAB	
NC(=O)CNC(=O)c1cn(C[C@@H](O)c2cccs2)nn1	575607520	MOAMOFMJVQVZEU-MRVPVSSYSA-N	295.324	-0.712	0	40	CBAB	
COC(=O)CC1(C)[C@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O	1625767	ILLJVUJXXFJHOX-NSGSHLJASA-N	260.286	-0.189	0	40	CBAB	
COC(=O)c1sccc1S(=O)(=O)N[C@@H](C)C(N)=O	58264770	ASHKEDWKHCJQTA-YFKPBYRVSA-N	292.338	-0.313	0	40	CBAB	
O=C1CNC(=O)N1CCN1CCN(c2nccs2)CC1	69348606	RXUIWRJYTJQFDD-UHFFFAOYSA-N	295.368	-0.183	0	40	CBAB	
CC1(C)O[C@@H]2O[C@H](C(=O)N3CCOCC3)[C@@H](O)[C@H]2O1	504418874	ZHDDJWFZDNKWIC-LOKLDPHHSA-N	273.285	-0.918	0	40	CBAB	
CS(=O)(=O)N1C[C@@H]2CN(C(=O)c3cc[nH]c3)C[C@H](C1)O2	1565547561	LAFRDSUWXBKKOU-PHIMTYICSA-N	299.352	-0.501	0	40	CBAB	
C[C@H]1NC(=O)COC12CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CC2	1565551538	SDTTYGVNFBWXAN-DCQANWLSSA-N	294.351	-0.225	0	40	CBAB	
COC(=O)COC(=O)c1ccc(NC(=O)COCO)cc1	2060999743	ZKDKTFVCGTXDKL-UHFFFAOYSA-N	297.263	-0.079	0	40	CBAB	
CCC(=O)CSc1ncnc(OC)c1NC(=O)C(N)=O	2604061	VQDIBYNSEHTIME-UHFFFAOYSA-N	298.324	-0.020	0	40	CBAB	
O=C1CC[C@@H](C(=O)N2CSC[C@@H]2C(=O)N2CCCC2)N1	3779812	MXLZKZWRRUDTAH-VHSXEESVSA-N	297.380	-0.211	0	40	CBAB	
C[C@]1(NC(=S)Nc2nc(N)n[nH]2)CCS(=O)(=O)C1	6680253	ZROLAEDVTBRMMA-QMMMGPOBSA-N	290.374	-0.750	0	40	CBAB	
Cc1csc(CNC(=O)Cn2ccc(=O)n(C)c2=O)n1	44918436	YVZFOMQBMFNGOZ-UHFFFAOYSA-N	294.336	-0.372	0	40	CBAB	
C[C@H]1C[C@@H](C)CN(CCNC(=O)Cn2cnnn2)C1	46883601	NKRIDUJYSXDZKK-PHIMTYICSA-N	266.349	-0.233	0	40	CBAB	
CN(C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cn[nH]c2)C1	49480750	KZGSNSVTEMUWPB-SECBINFHSA-N	286.357	-0.101	0	40	CBAB	
CCO[C@@H](C)C(=O)N1CCC(NS(C)(=O)=O)CC1	65452620	UOLAEMVCHWLULV-VIFPVBQESA-N	278.374	-0.048	0	40	CBAB	
Cc1cc(NC(=O)CCN)n([C@H]2CCS(=O)(=O)C2)n1	72220456	QGXNCKSKVHMZAD-VIFPVBQESA-N	286.357	-0.162	0	40	CBAB	
CC(=O)NCCNc1cc([C@@H]2CNCCO2)nc(C)n1	72386941	XLTLTGGBALWARQ-LBPRGKRZSA-N	279.344	-0.006	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCOCC1	89499523	LGYNOKZPKSZMPM-UHFFFAOYSA-N	267.285	-0.837	0	40	CBAB	
CC(C)S(=O)(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	205680331	KGLNZTVEHXVUKQ-GHMZBOCLSA-N	278.374	-0.898	0	40	CBAB	
O[C@@H]1[C@@H](NC(=S)OC2CCCCC2)OC[C@@H](O)[C@@H]1O	222354190	IXMODFFLGDVTEY-RCWTZXSCSA-N	291.369	-0.351	0	40	CBAB	
Cc1nc[nH]c1CN1CC[C@H]2OCC(=O)N[C@H]2C1	257281260	OOIUAMYJXLBWBC-WDEREUQCSA-N	250.302	-0.193	0	40	CBAB	
NC(=O)C1CCN([C@@H]2CCN(C3CC3)C2=O)CC1	618255698	HRYVXOAEONFQQE-LLVKDONJSA-N	251.330	-0.053	0	40	CBAB	
CN1CC[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2C1=O	1565548522	ZQDPCWALECMFNC-RNWYCLNJSA-N	264.325	-0.185	0	40	CBAB	
CN(C)CCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	4294788	LQPOKYQPPSTSHV-FBKDDSFISA-N	280.324	-0.195	0	40	CBAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(N)=O)C2=O	8395004	ZLRRKZKJIHBUJS-ISVAXAHUSA-N	297.311	-0.484	0	40	CBAB	
CN1CCN(NC(=O)C(=O)Nc2ccccc2)CC1	8737437	CXSBDGNSMVEABW-UHFFFAOYSA-N	262.313	-0.096	0	40	CBAB	
N[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)O	21984106	SZIGXRNNKJDSAT-QMMMGPOBSA-N	283.236	-0.442	0	40	CBAB	
CC1(C)O[C@@H]2[C@@H](CO[C@@H]2c2[nH]nc3c(O)nc(=O)[nH]c23)O1	22911990	FWAKSJVYBQFFSX-AZHPSCLISA-N	294.267	-0.057	0	40	CBAB	in-vitro
CS(=O)(=O)c1ncc(CO)n1C[C@@H]1CCCO1	47219266	QNOTUYDUMALIAN-VIFPVBQESA-N	260.315	-0.042	0	40	CBAB	
Cc1cn([C@@H]2C[C@@H](O)[C@](CO)(N=[N+]=[N-])O2)c(=O)[nH]c1=O	58507749	ZNPKSOLUIAAPQI-MATHAZKKSA-N	283.244	-0.876	0	40	CBAB	
OCCCNCc1cnc(N2CCOCC2)nc1	62717775	ALHUJZNQYRLPRS-UHFFFAOYSA-N	252.318	-0.215	0	40	CBAB	
Cc1cc(C)n2nc(C(=O)NC[C@](C)(O)C(=O)O)nc2n1	90274931	OBZVPGGHRXXPPX-LBPRGKRZSA-N	293.283	-0.693	0	40	CBAB	
Cc1ccc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]([C@H](O)CO)O2)cc1C	95864395	PQJFQFWTXROJQA-XLWJZTARSA-N	298.335	-0.208	0	40	CBAB	
CC[C@H](CO)Nc1ncc(S(N)(=O)=O)s1	95961558	ASSNJTJKQSVSFJ-RXMQYKEDSA-N	251.333	-0.027	0	40	CBAB	
O=C(NCc1cc(=O)n2c(n1)CNCCC2)c1ccno1	96068144	OKDDIGLCLCBGPG-UHFFFAOYSA-N	289.295	-0.345	0	40	CBAB	
O=C(NC[C@H]1CCCO1)C(=O)NC[C@H]1CCCO1	3079882	ZZNOSDFZUXPZIS-NXEZZACHSA-N	256.302	-0.423	0	40	CBAB	
C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	3869311	XGYIMTFOTBMPFP-UHTZMRCNSA-N	251.246	-0.952	0	40	CBAB	biogenic,in-vitro
OC[C@@H](O)[C@@H]1OC(c2ccccc2)O[C@@H]1[C@H](O)CO	5338931	KGCCGENNVISAGU-PNKOWGENSA-N	270.281	-0.824	0	40	CBAB	
CC(C)(CNS(C)(=O)=O)CNS(C)(=O)=O	5905037	ZIKJBCIWNOBBBV-UHFFFAOYSA-N	258.365	-0.889	0	40	CBAB	
CN(C)CCNC(=O)c1c(O)nc2ccccn2c1=O	20356064	ASDKQTHUSDMKKU-UHFFFAOYSA-N	276.296	-0.309	0	40	CBAB	
Cc1cnc2c(c1NCCCO)c(=O)n(C)c(=O)n2C	22767649	PDJZZPRLOPANIP-UHFFFAOYSA-N	278.312	-0.265	0	40	CBAB	
NC(=O)NC(=O)CN1CCN(Cc2ccco2)CC1	23467361	FSXTVOPOYLHFAS-UHFFFAOYSA-N	266.301	-0.408	0	40	CBAB	
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F	34063587	OOSVZNYQTCFEON-DXTOWSMRSA-N	287.226	-0.864	0	40	CBAB	in-vitro
Cc1nc(S(=O)(=O)N2CCCNCC2)cn1C	50251998	VNMJUJKVZBYFOF-UHFFFAOYSA-N	258.347	-0.287	0	40	CBAB	
Cc1nc2c(N3CCN(CCO)CC3)nc(N)nc2n1C	57279135	BTFMCZORXHDFMY-UHFFFAOYSA-N	291.359	-0.632	0	40	CBAB	
O=C(Cn1cnnn1)NCc1ccc(-n2cncn2)cc1	59301312	KCDLCCAYXYASAN-UHFFFAOYSA-N	284.283	-0.430	0	40	CBAB	
CC(C)(C)OC(=O)N[C@@H]1CS(=O)(=O)[C@H]2CNC[C@@H]12	95829202	HPQSKLZMAPCWBI-YIZRAAEISA-N	276.358	-0.104	0	40	CBAB	
O=C(NCc1nnc2c(O)nccn12)N1CCOCC1	238827452	FCBOJFOCUQGQLP-UHFFFAOYSA-N	278.272	-0.628	0	40	CBAB	
CC(C)N1CCN(Cc2cnn(C)c2)C[C@H]1C(N)=O	248164518	ZBUHADFXFHKHHP-LBPRGKRZSA-N	265.361	-0.200	0	40	CBAB	
Cc1cncc([C@H]2CCCN2C(=O)CNS(C)(=O)=O)n1	257239909	HRIADWLDXXBKDX-LLVKDONJSA-N	298.368	-0.002	0	40	CBAB	
COCCC(=O)NC[C@]1(O)CCN(c2ncccn2)C1	257333025	XZSZNNXWHLUHFI-CYBMUJFWSA-N	280.328	-0.430	0	40	CBAB	
O=C1CCC(=O)N1CC(=O)N1C[C@H]2C[C@H]1CS2	575605686	GTMQUACTXSHFIE-JGVFFNPUSA-N	254.311	-0.148	0	40	CBAB	
Cc1cccc(CN2[C@@H](C)[C@H](O)[C@H](O)[C@H]2CO)n1	585293757	ADBJWFBNDQEPMP-ZBAXXZLZSA-N	252.314	-0.323	0	40	CBAB	
O=S(=O)(c1cccc(-n2cnnn2)c1)N1CCOCC1	3180771	MWMJCYOAJWSJCN-UHFFFAOYSA-N	295.324	-0.317	0	40	CBAB	
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2[nH]1	4715024	WGXKZQWMINLDMP-MZSCQWGGSA-N	252.270	-0.301	0	40	CBAB	
C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCO	6266971	GQXFJQZGEPQBLO-MRVPVSSYSA-N	290.316	-0.399	0	40	CBAB	
CCn1c(=O)c(=O)[nH]c2cc(S(=O)(=O)N(C)C)ccc21	7738528	WSNHHIVEQYNZIN-UHFFFAOYSA-N	297.336	-0.040	0	40	CBAB	
Cn1c(Cn2nnc(-c3ccccc3)n2)cc(=O)n(C)c1=O	10497572	AKPFSPNRLYYGKG-UHFFFAOYSA-N	298.306	-0.214	0	40	CBAB	
COc1ccccc1NC(=O)[C@@H](O)[C@H](O)C(=O)O	33967070	QHYRRCJBXXMTAX-IUCAKERBSA-N	255.226	-0.560	0	40	CBAB	
CC(C)(O)CN1CCN(C(=O)c2ccc[nH]c2=O)CC1	70942812	CMUOQJXENVOAPS-UHFFFAOYSA-N	279.340	-0.096	0	40	CBAB	
COC(=O)Nc1cc(C(=O)N[C@@H](CO)C(=O)OC)ccn1	72233662	TWVJIZZTWZTQPZ-QMMMGPOBSA-N	297.267	-0.476	0	40	CBAB	
CN(C)S(=O)(=O)N1CCO[C@@H](c2cnccn2)C1	72382256	SURCWTSXZHBJSZ-SNVBAGLBSA-N	272.330	-0.344	0	40	CBAB	
O=C1NCCO[C@H]2CN(c3ncc(F)cn3)CC[C@@H]12	96107059	ZEXRUJIYTWAVMO-ZJUUUORDSA-N	266.276	-0.043	0	40	CBAB	
O=C(CC[C@H]1NC(=O)NC1=O)NCC[C@@H]1CCCO1	97637173	VLSBCQVAMBTSEY-DTWKUNHWSA-N	269.301	-0.340	0	40	CBAB	
COCCOC(=S)NC1=CCS(=O)(=O)C1	100851248	APRRVLHNLGCQHM-UHFFFAOYSA-N	251.329	-0.164	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)C2CCNCC2)C1	585182321	HFNKWUCGZJXLHS-GFCCVEGCSA-N	282.388	-0.878	0	40	CBAB	
CO[C@H]1[C@H](C2CC(=O)NC(=O)C2)O[C@@H]2OC(C)(C)O[C@H]12	1610813	XCQWVOJDANVSLX-NNYUYHANSA-N	285.296	-0.069	0	40	CBAB	
COC(=O)[C@H]1C[C@H](O)CN1C[C@@H](O)C(F)(F)F	13398236	OFCMVPOHBJFJAO-RRKCRQDMSA-N	257.208	-0.482	0	40	CBAB	
CC(C)C(=O)N1CCN(c2ccc3nnnn3n2)CC1	14139603	BHWVPOMGTJMNCX-UHFFFAOYSA-N	275.316	-0.176	0	40	CBAB	
COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C	17172964	ZZQHGKMTMAORFI-UHFFFAOYSA-N	281.316	-0.581	0	40	CBAB	
CCCCn1c2c(c(=O)n(C)c1=O)C(=O)[C@@H](CC(=O)O)N2	25287197	RFAADQVAQAMCKM-SSDOTTSWSA-N	295.295	-0.201	0	40	CBAB	
O=C(Cn1cnnn1)N(C[C@@H]1CCOC1)C1CC1	44941285	VKUVALUFSAEFES-VIFPVBQESA-N	251.290	-0.299	0	40	CBAB	
O=C(NCCN1C(=O)CNC1=O)Nc1cccnc1	72282432	MRYDNXUSNOUKJO-UHFFFAOYSA-N	263.257	-0.245	0	40	CBAB	
O=C(O)COCCOCCOCCOCCOCCO	95920522	SXGGZTBEWZFLBZ-UHFFFAOYSA-N	296.316	-0.854	0	40	CBAB	in-vitro
CO[C@@H]1COC2(CCN(C(=O)CS(C)(=O)=O)CC2)C1	96110810	UPDUNKSEAAYRFZ-JTQLQIEISA-N	291.369	-0.173	0	40	CBAB	
Cc1ncncc1C(=O)N1CCC2(CC1)NC(=O)NC2=O	97907377	NRNOHAXNMRKJET-UHFFFAOYSA-N	289.295	-0.401	0	40	CBAB	
CN(C)S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O	226860219	VDNKPDFNDGQMQV-UHFFFAOYSA-N	254.267	-0.180	0	40	CBAB	
O=C(COCCO)N[C@@H](Cc1ccccc1)C(=O)O	247449418	ZHDAZVRBWOZTDR-NSHDSACASA-N	267.281	-0.193	0	40	CBAB	
CCCN(C(=O)Cc1cnn(C)c1)[C@H]1CC(=O)N(C)C1=O	252479237	BBVPTLZQTOURGW-NSHDSACASA-N	292.339	-0.042	0	40	CBAB	
C[C@H](O)CN1CCN(C(=O)CCn2ccnn2)CC1	275110055	CGYGFGKLIYAIFU-NSHDSACASA-N	267.333	-0.807	0	40	CBAB	
O=S(=O)(NC[C@@H](O)CO)c1ccc(Cl)cc1	6926446	ZEVKPBQGEFAXSF-MRVPVSSYSA-N	265.718	-0.029	0	40	CBAB	
C[C@@H]1O[C@@H](Sc2ncnc3[nH]cnc23)[C@@H](O)[C@@H](O)[C@H]1O	8651762	TVPVIRSGJHKOBG-PBCZRHJCSA-N	298.324	-0.728	0	40	CBAB	
NS(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)O	12505302	BMGRDOBVZXLURN-UHFFFAOYSA-N	272.238	-0.674	0	40	CBAB	
CN(C)c1nc2n(c(=O)n1)CCN2C(=S)S	36126791	DSGPQBSFHAHPJF-UHFFFAOYSA-N	257.344	-0.261	0	40	CBAB	
C[C@H](NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1)C(=O)O	37434974	YOHYJMZKAZPNGN-WDSKDSINSA-N	282.218	-0.014	0	40	CBAB	
CS(=O)(=O)NC(=O)CN1C(=O)COc2ccccc21	40544122	MQBPFDZJJYYCIV-UHFFFAOYSA-N	284.293	-0.512	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)N2CCN(C)CC2)C[C@@H](C)O1	48411665	VRZYGVLYUNXDEJ-GHMZBOCLSA-N	277.390	-0.412	0	40	CBAB	
CC(=O)N1CCC[C@H](C(=O)N2CCN(C[C@H](C)O)CC2)C1	78777019	OLQRUQFKGZQXJR-JSGCOSHPSA-N	297.399	-0.230	0	40	CBAB	
O=C(CNC(=O)Nc1ccc2c(c1)OCCO2)NCCO	79107162	DMMFQRBKRWKPLA-UHFFFAOYSA-N	295.295	-0.312	0	40	CBAB	
CC(C)(C)OC(=O)N1CCN2[C@H](CNS2(=O)=O)C1	96300535	AUGMRHOXYQBPGE-MRVPVSSYSA-N	277.346	-0.244	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN1C(=O)c1ccc(C)nc1	257241623	HYUQUEITRYYIPC-GFCCVEGCSA-N	276.340	-0.108	0	40	CBAB	
CS(=O)(=O)NCC(=O)N1CCC[C@H]1c1cnccn1	257249770	JJRKIQKHJPGCEF-JTQLQIEISA-N	284.341	-0.311	0	40	CBAB	
COC[C@]1(CC(=O)N(C)C)CCCN1S(C)(=O)=O	585275530	FXFCBTHSUFPUPX-LLVKDONJSA-N	278.374	-0.095	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C]1F	1560405353	JUFWPESEIUQMJE-XMRAEQSQSA-N	268.228	-0.839	0	40	CBAB	
O=C1NCCC[C@@H]1N1CCN(c2cnsn2)CC1	1889059891	YKZSXFJXUSQVHP-VIFPVBQESA-N	267.358	-0.061	0	40	CBAB	
Cc1nnc(CN2CCO[C@H](C(=O)N3CCCC3)C2)n1C	1889101421	STLVVIKXQUNUDJ-LBPRGKRZSA-N	293.371	-0.053	0	40	CBAB	
Nc1cc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)n[nH]c2c(=S)[nH]1	5973891	PTHQAQQFLXGMLE-FZFGYESDSA-N	298.324	-0.643	0	40	CBAB	
C[C@H](c1nc(N)nc(N(C)C)n1)N1CCC(C(N)=O)CC1	12745212	FDIOADJMEUFHRW-MRVPVSSYSA-N	293.375	-0.222	0	40	CBAB	
CC(=O)N1CCN(Cc2nnnn2C2CC2)CC1	40493965	MSNMSNXKXQFBEN-UHFFFAOYSA-N	250.306	-0.328	0	40	CBAB	
Cn1nc(C(=O)NCCCO)c2c1CCS(=O)(=O)C2	41120866	RMKFDMKRSLIHGI-UHFFFAOYSA-N	287.341	-0.997	0	40	CBAB	
O=C(CNS(=O)(=O)N1CCOCC1)Nc1ccccc1	69413679	BYWASEFTFIXSIO-UHFFFAOYSA-N	299.352	-0.208	0	40	CBAB	
COC(=O)[C@@H](O)CNS(=O)(=O)Cc1ccccc1	95449593	QCYZZJHVLYUWQD-JTQLQIEISA-N	273.310	-0.360	0	40	CBAB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](C(=O)O)CC(=O)N2	100434554	WKOAGSHQJGBMFP-BYPYZUCNSA-N	253.214	-0.933	0	40	CBAB	
O=C1NC[C@H](C(=O)N(C[C@@H]2CCCO2)C[C@H]2CCCO2)N1	107580396	JHTHVELLGSKJTH-GRYCIOLGSA-N	297.355	-0.146	0	40	CBAB	
CC(=O)NC[C@]1(O)CCN(Cc2cc(C)on2)C[C@H]1O	257262453	LLLLPUGXDRKNAD-CHWSQXEVSA-N	283.328	-0.583	0	40	CBAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)c3ccon3)C[C@@H]21	257282984	OWDJDIWYWOOOFT-VHSXEESVSA-N	265.269	-0.254	0	40	CBAB	
Cn1nc(C(=O)N2CC(OC[C@H]3CCOC3)C2)ccc1=O	1565521899	GIRPEJAEIAGUKV-JTQLQIEISA-N	293.323	-0.342	0	40	CBAB	
O=C1NC(=O)[C@H]2CN(c3nccn4nccc34)C[C@@H]12	1888903889	PYANLURUAOHBMV-OCAPTIKFSA-N	257.253	-0.562	0	40	CBAB	
CSc1nc2c(N)ncn(C[C@H](O)CO)c-2n1	487539	CHEWBYGHRUTWOO-YFKPBYRVSA-N	255.303	-0.565	0	40	CBAB	
C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O	1576271	AYWFMKWBFAEGFI-XCBNKYQSSA-N	251.286	-0.748	0	40	CBAB	
CN(C)S(=O)(=O)c1ccc(C(=O)OCC(N)=O)cc1	3273519	OPOHDILRJMOLBJ-UHFFFAOYSA-N	286.309	-0.421	0	40	CBAB	
O=C1CN(CC(=O)Nc2ccc3c(c2)OCCO3)CCN1	7844629	SOAGSBXUSMWRLM-UHFFFAOYSA-N	291.307	-0.172	0	40	CBAB	
C[C@H](CO)NC(=O)c1cc(F)ccc1-n1cnnn1	9481771	HHYXQNGAVZTNRG-SSDOTTSWSA-N	265.248	-0.088	0	40	CBAB	
Nc1ncnc2[nH]c(N3CCN(CCO)CC3)nc12	31923339	QLXHIRWWQQKXBK-UHFFFAOYSA-N	263.305	-0.951	0	40	CBAB	in-vitro
O=C1CN(Cc2nc3ccccc3c(=O)[nH]2)CCN1	38450552	JAQWAKQNFZTKAA-UHFFFAOYSA-N	258.281	-0.145	0	40	CBAB	
Cc1cc(C(=O)NCCC(=O)N2CCN(C)CC2)n(C)n1	58920728	PCLZMSCVYWJFHJ-UHFFFAOYSA-N	293.371	-0.378	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)Cn2cccn2)CC1	69951498	BVKNLFZLTXJWFM-GFCCVEGCSA-N	266.345	-0.202	0	40	CBAB	
CCOCC(=O)Nc1ccc(-n2nnc(C(N)=O)n2)cc1	70998896	UVTVZQVMEDKIPU-UHFFFAOYSA-N	290.283	-0.264	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2ccn(C)n2)CCO1	72355280	WTFBWRGYMUPFBY-GFCCVEGCSA-N	266.301	-0.603	0	40	CBAB	
Cn1ncnc1CN1CCO[C@@H](C(=O)N2CCCC2)C1	1889101131	VZHVTQMZNOMHOS-LLVKDONJSA-N	279.344	-0.362	0	40	CBAB	
C[C@@H]1CCCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)C1	1424610	BGNDXNHCNARXHQ-SSDOTTSWSA-N	267.285	-0.007	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CCCCC2)c(=O)n(C)c1=O	5055864	FIVAXZUEGDWFFP-UHFFFAOYSA-N	287.341	-0.741	0	40	CBAB	
N[C@@H](CCCCNCCCC[C@H](N)C(=O)O)C(=O)O	5113209	HYLBTMZBXLEVCL-UWVGGRQHSA-N	275.349	-0.260	0	40	CBAB	in-vitro
C[C@H](O)[C@@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@H]1O	5541132	LMTPULIBTJWSQT-FYSMDQAHSA-N	298.324	-0.511	0	40	CBAB	
CN(C)C(=O)CNC(=O)CSc1nnnn1C1CC1	9256780	IIEDKTHSRMRIDE-UHFFFAOYSA-N	284.345	-0.696	0	40	CBAB	
CCCc1[nH]nc(O)c1[C@]1(O)C(=O)NC(=O)N=C1O	9694454	MXXAFDSQEXNQOM-UHFFFAOYSA-N	268.229	-0.538	0	40	CBAB	
CCNC(=O)CN1CCN(CC(=O)NC2CC2)CC1	23287630	YVFKCRBAJLFBSU-UHFFFAOYSA-N	268.361	-0.981	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CCC[C@H](N)C2)cc1C(N)=O	36297022	YUOAUMDTEWQECY-QMMMGPOBSA-N	286.357	-0.764	0	40	CBAB	
Cc1noc(CN2CCN(S(C)(=O)=O)CC2)n1	40489636	AKWWYDGBJBXTPJ-UHFFFAOYSA-N	260.319	-0.545	0	40	CBAB	
COCCCNC(=O)[C@@H]1CCCN1S(C)(=O)=O	44893643	YMVHAXYDBUEVJA-VIFPVBQESA-N	264.347	-0.437	0	40	CBAB	
COC[C@@H](C)NC(=O)C1CN(S(C)(=O)=O)C1	70817192	CHOHRZCXAFPVPJ-SSDOTTSWSA-N	250.320	-0.971	0	40	CBAB	
CCNC(=O)C(=O)NC[C@](C)(O)c1ccc2c(c1)OCO2	75155468	JOKHBONLBNIKAG-AWEZNQCLSA-N	294.307	-0.125	0	40	CBAB	
COCCN1CCC(NC(=O)c2ccc(=O)n(C)n2)CC1	85467883	GJEYBTGGOHBIDL-UHFFFAOYSA-N	294.355	-0.379	0	40	CBAB	
COc1ncccc1C(=O)NC[C@@H](C)S(N)(=O)=O	95454117	NKCZQRBLEVAGCJ-SSDOTTSWSA-N	273.314	-0.503	0	40	CBAB	
COCCN1CCN(c2ncc(F)cn2)CC1=O	95982760	UUNUSUCPUBZTPN-UHFFFAOYSA-N	254.265	-0.089	0	40	CBAB	
COCCOC(=O)CCn1cc(F)c(=O)[nH]c1=O	1590746	LBLBUPMUZXNKSA-UHFFFAOYSA-N	260.221	-0.745	0	40	CBAB	
Cn1ncc2c(N3CCOCC3)nc(NCCO)nc21	4375028	VVMOTSSMPGKYKJ-UHFFFAOYSA-N	278.316	-0.396	0	40	CBAB	
COc1ccc(C)cc1-n1ccn(CC(N)=O)c(=O)c1=O	4570017	JDQNRNDXXFQTAD-UHFFFAOYSA-N	289.291	-0.198	0	40	CBAB	
Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	22176710	XZZAWPCMAWZHAH-UHFFFAOYSA-N	255.299	-0.611	0	40	CBAB	
O=C(CCn1cncn1)N1CCN(c2cnccn2)CC1	25343492	UXOUZDYMMJBGBS-UHFFFAOYSA-N	287.327	-0.193	0	40	CBAB	
CC(=O)N1CC(C(=O)NCCCn2ncccc2=O)C1	70817446	QFSUYDBOFXTAHW-UHFFFAOYSA-N	278.312	-0.772	0	40	CBAB	
Cc1cc(C)n(C2CN([C@H]3CS(=O)(=O)C[C@@H]3O)C2)n1	71880692	CRQBUXKREFCQBQ-RYUDHWBXSA-N	285.369	-0.485	0	40	CBAB	
NS(=O)(=O)c1cncc(Cl)c1N1CCNCC1	72210710	BZZAJUNNMLYXRK-UHFFFAOYSA-N	276.749	-0.208	0	40	CBAB	
Cc1cc(NC(=O)[C@H](C)N)n([C@H]2CCS(=O)(=O)C2)n1	72220462	CBGDPRNDOTVXLK-IUCAKERBSA-N	286.357	-0.163	0	40	CBAB	
CC(C)(C)OC(=O)N[C@@H]1CS(=O)(=O)[C@H]2CNC[C@H]12	95829201	HPQSKLZMAPCWBI-HLTSFMKQSA-N	276.358	-0.104	0	40	CBAB	
CC(C)NC(=O)N1C[C@H]2C[C@H]3[C@@](CNS3(=O)=O)(C1)O2	96091344	LKUFFZOUIBBELR-WCABBAIRSA-N	289.357	-0.751	0	40	CBAB	
O=C(O)C12C3[C@@H]4[C@@H]1C1[C@@H]2[C@@H]3C4(Br)C1(O)O	103809872	YVIKTMIRJRIHIN-MRESVUSBSA-N	273.082	-0.363	0	40	CBAB	
CNS(=O)(=O)c1cc(C(=O)O)ccc1NCCO	217406156	JEBYBPSWBLTNKF-UHFFFAOYSA-N	274.298	-0.303	0	40	CBAB	
O[C@H]1C[C@@]2(CCC[C@H](n3ccnn3)[C@H]2O)COC[C@H]1O	247759414	ZMFJGSGVSWABJQ-YYHQMBLXSA-N	283.328	-0.508	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)c2ccccn2)CCN1C	257222783	DURODZDBSOWCAE-NSHDSACASA-N	262.313	-0.416	0	40	CBAB	
O=C1CO[C@H]2CN(C(=O)c3cnn4cccnc34)C[C@@H]2N1	257323192	WJCYEUWUDPGZND-UWVGGRQHSA-N	287.279	-0.931	0	40	CBAB	
CC(C)CN(C(=O)c1cncn1C)[C@@H]1COC[C@@H](O)[C@H]1O	643586213	IUMINQRRRHCTRZ-UPJWGTAASA-N	297.355	-0.361	0	40	CBAB	
CN1CCOC[C@@]2(C1)CN(C(=O)c1csnn1)CCO2	1565545241	BZTFWCBFOFJTKN-GFCCVEGCSA-N	298.368	-0.289	0	40	CBAB	
O=C1NC(=O)C2C(=O)NC(=O)C1C21CCc2ccccc21	1588771	IZRLQZDJHZEZOW-UHFFFAOYSA-N	284.271	-0.584	0	40	CBAB	
O=C([C@@H]1CCCN1)N1CCOCCOCCOCC1	4298804	QVPLGYMYBOLTPM-LBPRGKRZSA-N	272.345	-0.370	0	40	CBAB	
COC[C@H](C)NC(=O)NC1CCN(S(C)(=O)=O)CC1	65412612	KQSNCGQTHJOAGH-VIFPVBQESA-N	293.389	-0.256	0	40	CBAB	
NC(=O)[C@@H]1CCCN1c1cc(N2CCOCC2)ncn1	69655757	YCWHBHDDLHQWKX-JTQLQIEISA-N	277.328	-0.233	0	40	CBAB	
O=C(c1cc(N2CCOCC2)on1)N1CCOCC1	224078649	OHQZUDOBPCURHI-UHFFFAOYSA-N	267.285	-0.016	0	40	CBAB	
CC[C@H](C)C[C@H](NC(=O)CO)C(=O)OCC(=O)O	2060999735	TXJMPGLKWSGTRY-YUMQZZPRSA-N	261.274	-0.473	0	40	CBAB	
CN(C)CCCNC(=O)C(=O)NCc1ccco1	9993442	GGGZSXUUFLEXGW-UHFFFAOYSA-N	253.302	-0.036	0	40	CBAB	
CCCn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C	12647911	AFKADICHIBBILM-UHFFFAOYSA-N	281.316	-0.752	0	40	CBAB	
Nc1nccnc1C(=O)NCCC(=O)N1CCCC1	22610305	PCUCKNPSTNHLAX-UHFFFAOYSA-N	263.301	-0.199	0	40	CBAB	
C[C@H](CNC(=O)Cn1cnc2c(cnn2C)c1=O)N(C)C	25149187	KGVLXZACLFCOIU-SECBINFHSA-N	292.343	-0.804	0	40	CBAB	
CCOCCNC(=O)N1CCN(S(C)(=O)=O)CC1	44967922	ZWUCIUPNEJMJSL-UHFFFAOYSA-N	279.362	-0.690	0	40	CBAB	
CC(C)C[C@]1(C)NC(=O)N(CCC(=O)NC(N)=O)C1=O	49422678	HEEXOKDCWZHQFW-LBPRGKRZSA-N	284.316	-0.072	0	40	CBAB	
O=C(O)[C@H]1CN(C/C=C\P(=O)(O)O)CCN1	72186813	VZXMZMJSGLFKQI-XZVAZARWSA-N	250.191	-0.964	0	40	CBAB	
COC(=O)c1ccc(C2=NN(C)[C@H]3C(=O)NC(=O)[C@H]23)cc1	101163394	DAYUWFIDNMAVPA-MWLCHTKSSA-N	287.275	-0.236	0	40	CBAB	
CC(=O)NCC(=O)N1CCC[C@]2(CCN(C)C2=O)CC1	108524627	FABNZGCNSSBZHS-AWEZNQCLSA-N	281.356	-0.017	0	40	CBAB	
CC(=O)NCC(=O)N1CCC[C@@H](Oc2cccnn2)C1	225455822	WLEPZFSEUNCCME-LLVKDONJSA-N	278.312	-0.018	0	40	CBAB	
Cc1nc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)co1	257312337	UNLVEIDPHBFHLF-RAIGVLPGSA-N	295.339	-0.063	0	40	CBAB	
CCN(CC)C[C@@H]1OC[C@H](NC(=O)C2CC2)[C@H]1O	514288347	AFUPLIRFIAZGKL-SDDRHHMPSA-N	256.346	-0.017	0	40	CBAB	biogenic,in-vitro
CN(C)S(=O)(=O)NCCn1ccc2ccn(C)c2c1=O	575616345	IXEJIQAVBCEIJD-UHFFFAOYSA-N	298.368	-0.264	0	40	CBAB	
CCOC(=O)NC(=O)c1cn2c(nc1=O)OCC2	1400766	IRAPMJAJVPUXKW-UHFFFAOYSA-N	253.214	-0.478	0	40	CBAB	
C[C@@]1(NC(=S)NCCCC(=O)O)CCS(=O)(=O)C1	5677673	XGVDIBXABURHJJ-SNVBAGLBSA-N	294.398	-0.108	0	40	CBAB	
C[C@@H]1CN(C(=O)COC(=O)c2nccnc2N)C[C@@H](C)O1	9711892	BHRMMAKGNWXSOJ-RKDXNWHRSA-N	294.311	-0.149	0	40	CBAB	
COc1ccccc1NC(=O)Cc1nc(=O)[nH]c(=O)[nH]1	17122393	WZQRSZBDOYBYFK-UHFFFAOYSA-N	276.252	-0.352	0	40	CBAB	
O=C1CN(C[C@H](O)COc2ccccc2F)CCN1	33015103	WWLPUESSOYDIRF-JTQLQIEISA-N	268.288	-0.003	0	40	CBAB	
CCCN(CC(=O)O)C(=O)[C@@H]1CCCN1S(C)(=O)=O	38020331	GGWIZOIJIOXJDO-VIFPVBQESA-N	292.357	-0.266	0	40	CBAB	
CC(=O)N1CCC[C@@H](C(=O)Nc2cnn(CC(N)=O)c2)C1	53413713	POJBUNNERFVTPU-SNVBAGLBSA-N	293.327	-0.435	0	40	CBAB	
CC(=O)N1CCN(C)[C@@H](C(=O)NCc2nonc2C)C1	72361492	BMXRMKFCQTXBKJ-LLVKDONJSA-N	281.316	-0.843	0	40	CBAB	
N[C@H]1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1	96517433	CGGOBVMJECDMOI-ZETCQYMHSA-N	283.309	-0.157	0	40	CBAB	
CCOC(=O)N1NC(=S)N[C@H]2CS(=O)(=O)C[C@@H]21	217362508	WRQOPMHXPUBXBB-WDSKDSINSA-N	279.343	-0.997	0	40	CBAB	
CC(C)(C)OC(=O)NC[C@@H](C(=O)O)[C@H](O)C(=O)O	225805710	CTQDGDKIFCGDIC-RITPCOANSA-N	263.246	-0.343	0	40	CBAB	
O=C(CN1C(=O)CCC1=O)N1CC(Oc2cccnc2)C1	238836551	GVTQHSLKVSGAEJ-UHFFFAOYSA-N	289.291	-0.180	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN(c2ccnc(C)n2)C1	257264430	LUHZAYKPAREWKR-LLVKDONJSA-N	263.345	-0.101	0	40	CBAB	
C[C@]1(C(=O)N2CCOCC2)CN(Cc2c[nH]cn2)CCO1	257312279	UNEMHLHSVCCVJS-CQSZACIVSA-N	294.355	-0.141	0	40	CBAB	
Cn1cnc(S(=O)(=O)N[C@@H]2C(=O)NCC2(C)C)c1	585094250	WREVQRNKAOHBJA-MRVPVSSYSA-N	272.330	-0.777	0	40	CBAB	
CN1CCC(N2C[C@H](CC(=O)N(C)C)[C@@H](O)C2)CC1	585276590	PZBGMRLAIOHROV-AAEUAGOBSA-N	269.389	-0.148	0	40	CBAB	
CN(C(=O)Cn1ccc(C2CC2)n1)[C@@H]1COC[C@@H](O)[C@H]1O	585285287	AVIXSSLXBLBJTE-BZPMIXESSA-N	295.339	-0.661	0	40	CBAB	
Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	3888782	OOBJVZQUYGGPMR-VIFPVBQESA-N	290.366	-0.266	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1	3978745	OLXZPDWKRNYJJZ-XVMARJQXSA-N	251.246	-0.951	0	40	CBAB	biogenic,in-vitro
O=C1OC(n2cnnn2)(n2cnnn2)c2ccccc21	6476148	TZUOZCQRQXCPMR-UHFFFAOYSA-N	270.212	-0.963	0	40	CBAB	
CCCCn1nnc(N2C[C@@H](C(N)=O)CC2=O)n1	45887997	DCSAEOBYJGWNLA-ZETCQYMHSA-N	252.278	-0.689	0	40	CBAB	
COC(=O)c1[nH]c2nnc(C)n2c(=O)c1CCO	103185698	VIWBCTWRQCQDHR-UHFFFAOYSA-N	252.230	-0.953	0	40	CBAB	
COc1ccc2nnc(CNS(C)(=O)=O)n2n1	238824441	DKDOAGSQCJSYCU-UHFFFAOYSA-N	257.275	-0.818	0	40	CBAB	
N=C(N)c1ccc(CNC(=O)[C@@H]2CCC(=O)N2)cc1	242543529	KEAXYILJERDOCX-JTQLQIEISA-N	260.297	-0.135	0	40	CBAB	
CS(=O)(=O)N1Cc2ccnn2[C@@H](C(=O)NCC2CC2)C1	247562771	ZJXHVEXLLYIGML-LLVKDONJSA-N	298.368	-0.274	0	40	CBAB	
NCCOc1cccc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)c1	257343302	ZSIHKIFTFZXRLP-JHJVBQTASA-N	280.324	-0.362	0	40	CBAB	
O=C(N[C@@H]1CNC[C@@H]2CCCO[C@@H]21)c1cnccn1	306126148	DOGFBUMUCGCMHP-UMNHJUIQSA-N	262.313	-0.027	0	40	CBAB	
Cc1nonc1C(=O)NCCNC(=O)c1nonc1C	408723181	OCYOEQUCPVHPCL-UHFFFAOYSA-N	280.244	-0.771	0	40	CBAB	
CSc1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4962541	ULAFTYMEZPGDOI-HAYRHPOISA-N	297.336	-0.235	0	40	CBAB	
Cc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)nc1N1CCCC1	5496583	RIUXMWGRUNVQMN-GRYCIOLGSA-N	295.339	-0.207	0	40	CBAB	
CC(C)NC(=O)COC(=O)C1=NN(C)C(=O)CC1	32622809	CYEUVBNBKBMFEB-UHFFFAOYSA-N	255.274	-0.338	0	40	CBAB	
CCN(CC(=O)NC)S(=O)(=O)c1ccc(C(N)=O)cc1	40520579	NILCRCFBXBPTGG-UHFFFAOYSA-N	299.352	-0.458	0	40	CBAB	
O=C(N[C@]1(C(=O)O)CCSC1)[C@@H]1COCCO1	43509146	QBUJWIQWNQKOHO-OIBJUYFYSA-N	261.299	-0.522	0	40	CBAB	
Cn1cc(S(=O)(=O)N[C@H]2C=C[C@@H](C(=O)O)C2)cn1	92181910	QWZMXBBJFGSNMH-SFYZADRCSA-N	271.298	-0.272	0	40	CBAB	
CONC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	102425593	XDKWSXYVELDXGE-ZRUAGYDASA-N	250.254	-0.529	0	40	CBAB	
NCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	211401165	HEMNPQVGUOLMIN-WDEREUQCSA-N	297.380	-0.444	0	40	CBAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)CC2CC2)C1	257339469	ZBVXUUYHZZNBDT-LBPRGKRZSA-N	281.356	-0.161	0	40	CBAB	
COCC(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O	514288835	GCCZLERRZMJXSB-ATZCPNFKSA-N	294.298	-0.782	0	40	CBAB	biogenic,in-vitro
COc1cc(=O)n(C)cc1C(=O)N1CC(n2nccn2)C1	888106989	KJTLNRKHJLOWHR-UHFFFAOYSA-N	289.295	-0.318	0	40	CBAB	
COCCCNC(=O)C[C@H](NCCCOC)C(=O)O	4186569	RCANXBJBJRORIE-JTQLQIEISA-N	276.333	-0.392	0	40	CBAB	
C[C@H](c1nc(N)nc(N(C)C)n1)N1CCOCC1	12551998	GUDWZFCOZLEMMG-MRVPVSSYSA-N	252.322	-0.087	0	40	CBAB	
COc1ccc(NC(=O)C(=O)N2CCN(C)CC2)cn1	40283388	ZZBDYHMJZZJNNE-UHFFFAOYSA-N	278.312	-0.197	0	40	CBAB	
CC(C)CS(=O)(=O)CC(=O)N[C@H]1CCCCNC1=O	40528796	VBKCWSCAWVJQER-JTQLQIEISA-N	290.385	-0.158	0	40	CBAB	
COC(=O)c1nnc(NC(=O)C2=NN(C)C(=O)CC2)[nH]1	44910145	CITXVOUCNPDSRB-UHFFFAOYSA-N	280.244	-0.862	0	40	CBAB	
CC(C)C(=O)NCCNS(=O)(=O)c1cnn(C)c1	46033925	KBMRPGRGXKJZRB-UHFFFAOYSA-N	274.346	-0.529	0	40	CBAB	
Cn1nc(Br)c(C(=O)NCC(=O)O)c1N	57218598	UWKQHRBXXNTKHL-UHFFFAOYSA-N	277.078	-0.421	0	40	CBAB	in-vitro
Cc1cc(C(=O)NCCN2CCCS2(=O)=O)n(C)n1	61597512	JHKFNUIQWZGKGI-UHFFFAOYSA-N	286.357	-0.506	0	40	CBAB	
NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1COCCO1	68562125	PEJQOEDLFLXJRZ-NEPJUHHUSA-N	278.308	-0.385	0	40	CBAB	
C[C@H]1CN(C(=O)Cn2[nH]c(=O)ccc2=O)[C@H](C)CO1	69453638	AMDHEUMMTDVUMW-BDAKNGLRSA-N	267.285	-0.828	0	40	CBAB	
CN(C)C[C@@H]1CN(CCN2CCCC2=O)CCO1	69818848	CIAAQOSKQIJQAI-GFCCVEGCSA-N	255.362	-0.129	0	40	CBAB	
CS(=O)(=O)N1CCc2ccc(S(N)(=O)=O)cc21	78806277	TYCKJLBNYBODGC-UHFFFAOYSA-N	276.339	-0.344	0	40	CBAB	
O=C(NCCc1c[nH]cn1)c1ccc2nnnn2c1	79495169	ATZHUPIZQLUKCF-UHFFFAOYSA-N	257.257	-0.180	0	40	CBAB	
CS(=O)(=O)[C@@H]1CCN(C(=O)c2cnccn2)C1	96098024	TZZDCKDHYJJBSP-MRVPVSSYSA-N	255.299	-0.264	0	40	CBAB	
CCC(=O)OC[C@@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@H]1O	104215194	LDGRMZBZTVVOOZ-ZBPZKIAKSA-N	299.279	-0.874	0	40	CBAB	
COc1cc(N2CCN(S(C)(=O)=O)CC2)ncn1	119401229	PCSDXEMCNKUGAW-UHFFFAOYSA-N	272.330	-0.433	0	40	CBAB	
Nc1ccc(N2CCOCC2=O)cc1S(N)(=O)=O	199747898	SVLUIVGHOBELPL-UHFFFAOYSA-N	271.298	-0.721	0	40	CBAB	
Cc1cc(OC2CN(S(=O)(=O)N(C)C)C2)cc(=O)o1	225696433	OYBZPIDTLRVXHW-UHFFFAOYSA-N	288.325	-0.182	0	40	CBAB	
CNC(=O)C[C@]1(COC)CN(Cc2cnn(C)c2)CCO1	585276016	KXLQYDBEZRNKMP-CQSZACIVSA-N	296.371	-0.226	0	40	CBAB	
CNC(=O)C[C@H]1CN(C(=O)/C=C/CN(C)C)C[C@@H]1O	585289630	LAXBTLDUYJXBBX-NNOMMRTBSA-N	269.345	-0.940	0	40	CBAB	
Cc1oc(C)c(C(=O)NCC(=O)O)c1C(=O)NCC(=O)O	4475812	MLXCUECEOUMAHU-UHFFFAOYSA-N	298.251	-0.475	0	40	CBAB	
COC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H]2OC(=O)O[C@H]12	4990815	PXCSPORSOOFMOA-LXGUWJNJSA-N	276.197	-0.039	0	40	CBAB	
CCNC(=O)NC(=O)CSc1nnnn1C1CC1	12979426	QWVLUDPXPSQUES-UHFFFAOYSA-N	270.318	-0.054	0	40	CBAB	
CN1CC[C@H](C(=O)NCCn2ccnc2)CC1=O	44377047	XCZHARVQQVPTBC-JTQLQIEISA-N	250.302	-0.132	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CCC[C@@H]2C(N)=O)cn1	46034199	HTYRFZCYJHSFMY-MRVPVSSYSA-N	258.303	-0.942	0	40	CBAB	
CN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1csnn1	96081180	ICLQRCYFSQJXNS-YUMQZZPRSA-N	252.299	-0.017	0	40	CBAB	
CN1C(=O)CO[C@@H](C(=O)NCCO)[C@@H]1c1ccc(F)cc1	96181686	RTAZPWRJFIJJEH-QWHCGFSZSA-N	296.298	-0.168	0	40	CBAB	
CNC(=O)C[C@H]1C[C@H]2CN(S(C)(=O)=O)C[C@H]2O1	96214980	LTRJQYWXNOMOES-DJLDLDEBSA-N	262.331	-0.829	0	40	CBAB	
CC(C)[C@@H](Cn1nccn1)NC(=O)Cn1ncccc1=O	238847314	IPTXAQLSGHDULR-LLVKDONJSA-N	290.327	-0.324	0	40	CBAB	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NCCN1CCOCC1	245229901	IEMXWVSGLVQIFE-WUHRBBMRSA-N	294.351	-0.042	0	40	CBAB	
O=C1CO[C@H]2CCN(CC(=O)N3CCCC3)C[C@@H]2N1	257207777	BJFAEABGISKHOR-QWRGUYRKSA-N	267.329	-0.802	0	40	CBAB	
O=S1(=O)C[C@@H](O)[C@H](NCCNCc2ccccc2)C1	575421497	QUHZNQIXBQVUKV-CHWSQXEVSA-N	284.381	-0.476	0	40	CBAB	
Cc1nnc(NC(=S)N[C@@H]2CCS(=O)(=O)C2)s1	575424612	UNVNJTWIKDWQER-ZCFIWIBFSA-N	292.411	0.320	0	40	CBAB	
O=C(O)C[C@@H](C(=O)OC[C@@H]1CCCO1)N1CCOCC1	2248070	LDZSYQOAPFHKLC-QWRGUYRKSA-N	287.312	-0.116	0	40	CBAB	
O=C(O)CN([N+](=O)[O-])S(=O)(=O)c1ccccc1	4408806	WBHZVDIGZKOGCQ-UHFFFAOYSA-N	260.227	-0.046	0	40	CBAB	
O=C(NCCCO)C(=O)NC[C@H]1COC2(CCCC2)O1	5352451	UHZXBQIJQOWGFU-JTQLQIEISA-N	286.328	-0.713	0	40	CBAB	
C[C@H]1C[C@@H](O)c2cc(S(N)(=O)=O)sc2S1(=O)=O	22005647	ZXSUWHJGLUHKPC-UJURSFKZSA-N	297.379	-0.005	0	40	CBAB	in-vitro
CC[C@H](NC(=O)[C@@H]1CCCCN1S(C)(=O)=O)C(=O)O	35409462	VPDJIBPCBZIIRW-IUCAKERBSA-N	292.357	-0.220	0	40	CBAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1cnccn1	42383829	CZOIWWMTTIJJDN-MRVPVSSYSA-N	255.299	-0.359	0	40	CBAB	
CN1CC[C@@H](C(=O)NCCn2ccnc2)CC1=O	44377052	XCZHARVQQVPTBC-SNVBAGLBSA-N	250.302	-0.132	0	40	CBAB	
Cc1c(C(N)=O)cccc1N1C[C@H](C(N)=O)CC1=O	45953174	VKCHPUHCIWMNNO-MRVPVSSYSA-N	261.281	-0.068	0	40	CBAB	
CS(=O)(=O)N1CCCN(C[C@@H]2CCOC2)CC1	47705258	ODJMMWNAXQDAPF-NSHDSACASA-N	262.375	-0.010	0	40	CBAB	
NS(=O)(=O)CCNC(=O)c1ccc2nccnc2c1	61418563	AIKFKZASVMJEFL-UHFFFAOYSA-N	280.309	-0.352	0	40	CBAB	
CC[C@H](C)NC(=O)CN1CCN([C@H]2CCOC2=O)CC1	65564797	FVISTPXGVYOALR-RYUDHWBXSA-N	283.372	-0.166	0	40	CBAB	
O=C(Cn1ncc2cccn2c1=O)N1CCOCC1	72373588	BKAPNEMTIZKCSV-UHFFFAOYSA-N	262.269	-0.645	0	40	CBAB	
O=C1CO[C@]2(CN1)COCCN(c1ncccn1)C2	96241181	FGXOPABHYGYPOJ-LBPRGKRZSA-N	264.285	-0.802	0	40	CBAB	
CCOC(=O)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C	100141328	PGRPEUUTIIMLMQ-UHFFFAOYSA-N	252.230	-0.863	0	40	CBAB	
COC(=O)[C@@H]1CS(=O)(=O)[C@H](C(F)(F)F)CC(=O)N1	225806392	LGLUIGZQVGTIHC-WHFBIAKZSA-N	289.231	-0.606	0	40	CBAB	
Cc1cc(C)nc(NC(=O)Cn2ccc(=O)n(C)c2=O)n1	298480423	GOEAJWAJMSAXKJ-UHFFFAOYSA-N	289.295	-0.407	0	40	CBAB	
CN1C[C@@H]2CCN(C(=O)CCS(C)(=O)=O)[C@@H]2C1	615184085	QXAXYARQKHFAPS-VHSXEESVSA-N	260.359	-0.416	0	40	CBAB	
COc1ncccc1C(=O)N(C)[C@@H]1COC[C@@H](O)[C@H]1O	1615147188	QVXJJMNBXKQCLI-MXWKQRLJSA-N	282.296	-0.717	0	40	CBAB	
CNC(=O)NC(=O)Cn1nnc(-c2cccc(F)c2)n1	5088867	PVMZGKMGAUOQMO-UHFFFAOYSA-N	278.247	-0.065	0	40	CBAB	
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)NCC(N)=O)C(=O)C2	5614281	NDGUGRDWFMXYBX-UFBFGSQYSA-N	288.369	-0.214	0	40	CBAB	
Cc1csc2nc(O)c(C(=O)NCCO)c(=O)n12	10166674	KGYABCYOKLQNIU-UHFFFAOYSA-N	269.282	-0.508	0	40	CBAB	
COCC(=O)N([C@@H]1CCS(=O)(=O)C1)[C@H](C)C(=O)OC	32641401	QOKOTSMCLVNRAS-RKDXNWHRSA-N	293.341	-0.790	0	40	CBAB	
COCCCn1cnc2c1c(=O)n(C)c(=O)n2C	40543072	WPWPGZMDCCDMFV-UHFFFAOYSA-N	252.274	-0.530	0	40	CBAB	
C[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccncc1	65439914	UVIUVUWAWIFXTA-SECBINFHSA-N	274.280	-0.191	0	40	CBAB	
CC(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1	96098688	UUVFYUZAYOTZKL-UHFFFAOYSA-N	291.355	-0.018	0	40	CBAB	
C=CC(=O)O[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OC(=O)C=C	147242867	WGBBKFUVBMZIJK-VNOQCFOKSA-N	254.238	-0.020	0	40	CBAB	
COCCn1cnnc1C1CCN([C@H]2COC[C@@H]2O)CC1	257292737	QMTBUJBAZPFZAK-STQMWFEESA-N	296.371	-0.136	0	40	CBAB	
O=C([C@H]1CNCC12CCOCC2)N1CCOCC1	306128812	HLGAIJXGEQNELI-LLVKDONJSA-N	254.330	-0.139	0	40	CBAB	
CN(C)c1nnnn1S(=O)(=O)c1ccccc1	1387318	JTJHFBALZDJFGD-UHFFFAOYSA-N	253.287	-0.024	0	40	CBAB	
O=C(O)CCCNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1	4510623	FXKCSJQLAMJHHZ-UHFFFAOYSA-N	299.308	-0.001	0	40	CBAB	
NS(=O)(=O)c1ccc(NC(=O)CNCCCO)cc1	6333045	UZTIVPXNTIXJDC-UHFFFAOYSA-N	287.341	-0.756	0	40	CBAB	
O=C(NC[C@@H]1CCCO1)N[C@H]1CCS(=O)(=O)C1	6613615	VGTCBNGARGSJJE-IUCAKERBSA-N	262.331	-0.348	0	40	CBAB	
C[C@@H]1CN(C(=O)CSc2nnnn2C)CCO1	11202316	VQXRILMURXKFHE-SSDOTTSWSA-N	257.319	-0.451	0	40	CBAB	
Nc1ncnc2c1cnn2[C@H]1C[C@H](O)[C@@H](CO)O1	17326511	GQDCTRKQKKYCHJ-XLPZGREQSA-N	251.246	-0.951	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N[C@H]1C[C@H]2CC[C@@H]1C2	33330767	JZEYETJCWURTQN-YIZRAAEISA-N	299.352	-0.161	0	40	CBAB	
CC(=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	34929079	BAKQMOSGYGQJOJ-LZQZFOIKSA-N	288.252	-0.463	0	40	CBAB	
CN(C)[C@H]1CCCN(C(=O)NCCN2C(=O)CCC2=O)C1	73219447	ZYBICCCOHFYKKX-NSHDSACASA-N	296.371	-0.129	0	40	CBAB	
Cc1ccc(C(=O)NCCS(C)(=O)=O)c(=O)[nH]1	75121122	DDFWCQQWVWYMLU-UHFFFAOYSA-N	258.299	-0.542	0	40	CBAB	
CNC(=O)[C@@H]1CNCCN1C(=O)Cc1ccccc1OC	89084891	ZOIKZHDERFZSCG-LBPRGKRZSA-N	291.351	-0.216	0	40	CBAB	
Cc1cnc(C(=O)NCC(=O)N2CCOCC2)cn1	95463795	YCZGYVXWWMQKGQ-UHFFFAOYSA-N	264.285	-0.626	0	40	CBAB	
C[C@H](O)C(=O)N1CCN(c2ncc(F)cn2)CC1	97032218	NIGKZQWYYKBQNM-QMMMGPOBSA-N	254.265	-0.355	0	40	CBAB	
Cc1ncc(S(=O)(=O)N2CCOC[C@@H]2C(=O)O)s1	230108925	GMRBQJZMTXFVRR-SSDOTTSWSA-N	292.338	-0.074	0	40	CBAB	
COCC(=O)N[C@@H]1CN(Cc2ncccc2F)C[C@H]1O	257240830	HVIRCIXXQGOIIN-VXGBXAGGSA-N	283.303	-0.472	0	40	CBAB	
CC(=O)N1CCC[C@@H]1C(=O)N1CC[C@@](O)(CN(C)C)C1	257276711	NUVORNIETWEZLY-TZMCWYRMSA-N	283.372	-0.478	0	40	CBAB	
CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)COc1ccccc1	643586164	AWDCSMHOZWZSFT-KYOSRNDESA-N	295.335	-0.108	0	40	CBAB	
O=C(Cn1nnc(-c2ccccc2)n1)NN1CCOCC1	2787071	DMZRUEALCQNSRC-UHFFFAOYSA-N	288.311	-0.297	0	40	CBAB	
COCCCNC(=O)C(=O)NCc1cccnc1	4116583	SJXPDSSHPOLAOD-UHFFFAOYSA-N	251.286	-0.150	0	40	CBAB	
CSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4556964	ZDRFDHHANOYUTE-TXRROPDSSA-N	298.324	-0.840	0	40	CBAB	
NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(N)=O	6575086	NGQXBWKMPPALND-VIFPVBQESA-N	265.269	-0.358	0	40	CBAB	
CCn1c(N)c(C(=O)CN2CCO[C@H](C)C2)c(=O)[nH]c1=O	40479486	GNPMWNUVRUHFMY-MRVPVSSYSA-N	296.327	-0.958	0	40	CBAB	
COc1ncccc1NC(=O)Cn1ccc(=O)n(C)c1=O	44968779	RGSNXAJMFXYETC-UHFFFAOYSA-N	290.279	-0.411	0	40	CBAB	
O=C(CCn1cncn1)NCc1ccc(-n2cncn2)nc1	48278742	GOUVUUVKCWASEK-UHFFFAOYSA-N	298.310	-0.040	0	40	CBAB	
CNc1ncc(CNCCSc2nnnn2C)cn1	62717455	DRIDDIFFSKBMAI-UHFFFAOYSA-N	280.361	-0.076	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)C2(C(=O)NC)CC2)CC1	69950956	IRBOBRKQFIQWCA-LLVKDONJSA-N	283.372	-0.572	0	40	CBAB	
Cc1nonc1CNC(=O)[C@H]1CN(C)CCN1C	72367695	PPBLZJIHOMTYHA-SNVBAGLBSA-N	253.306	-0.760	0	40	CBAB	
O=C(O)[C@@H]1CCCCCN1C(=O)Cn1ccc(=O)[nH]c1=O	83882986	VATGFKQDSQVSJX-VIFPVBQESA-N	295.295	-0.608	0	40	CBAB	
CC(C)C[C@@H](CNC(=O)[C@H]1CNC(=O)N1)N1CCOCC1	89802494	UGVQFUNWZOQAKU-NWDGAFQWSA-N	298.387	-0.469	0	40	CBAB	
O=C1CN(C(=O)[C@@H]2CCCO2)CCN1C[C@@H]1CO1	95097855	INCUPMFVYGSRSH-ZJUUUORDSA-N	254.286	-0.765	0	40	CBAB	
NC(=O)[C@@H]1CN(C(=O)CCc2ccccc2)CCN1	257256543	KLYBRKOWYHYWJX-LBPRGKRZSA-N	261.325	-0.095	0	40	CBAB	
CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](N)[C@H](O)[C@H]1O	257336598	YPDYWNQKXQHQQZ-XFFJFQIUSA-N	278.316	-0.748	0	40	CBAB	
O=C(O)CN(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1O	575421858	SBPROZDKNFBGJH-NWDGAFQWSA-N	299.348	-0.269	0	40	CBAB	
O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)c3cc[nH]n3)C[C@H]12	1565544881	UJMRARFVEXUUSH-WCBMZHEXSA-N	289.295	-0.485	0	40	CBAB	
CN(C)CCN1C[C@H]2CN(C(=O)C3(F)CC3)C[C@@H]2C1=O	1565545765	OFXMQJLYWJUJSZ-QWRGUYRKSA-N	283.347	-0.033	0	40	CBAB	
COC(=O)c1cccc(NC(=O)C[C@H]2NCCNC2=O)c1	155139	CATSPMDSZVJIAA-LLVKDONJSA-N	291.307	-0.110	0	40	CBAB	
COc1ccc(C(=O)O[C@@H]2[C@@H](OC)OC[C@@H](O)[C@@H]2O)cc1	4933706	SUPLYEZVLKNYNH-UHXUPSOCSA-N	298.291	-0.055	0	40	CBAB	
CO[C@H]1O[C@@H]2COCO[C@@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O	5202051	UXVNCXFWXYDQRO-IIRVCBMXSA-N	290.268	-0.406	0	40	CBAB	
CC1(C)O[C@@H]2O[C@@H]([C@H]3COC(C)(C)O3)[C@H](NN)[C@H]2O1	19169723	DTSRGPJWVRYWEE-KBDSZGMXSA-N	274.317	-0.154	0	40	CBAB	
CCOC(=O)CCN(C(=O)Cn1cnnn1)C1CC1	58863372	MFWMRXCQHBTMTK-UHFFFAOYSA-N	267.289	-0.383	0	40	CBAB	
Cc1cccc(NC(=O)CN(C)[C@H](C)C(=O)NC(N)=O)n1	65607198	LIJKBBVAXHZDFU-SECBINFHSA-N	293.327	-0.156	0	40	CBAB	
O=C(NC1CCOCC1)[C@@H]1CN(c2ncccn2)CCO1	72352796	FHVIHTANBYJFHW-LBPRGKRZSA-N	292.339	-0.023	0	40	CBAB	
CN(CC(=O)N1CCCS1(=O)=O)[C@@H]1CCSC1	96013399	HIGCBFMEEHFKHT-SECBINFHSA-N	278.399	-0.014	0	40	CBAB	
O=C1COC2(CCN(C(=O)C3CCOCC3)CC2)CN1	96062135	JNGUFIFCOJOCAU-UHFFFAOYSA-N	282.340	-0.079	0	40	CBAB	
CN1C(=O)CO[C@H](C(=O)NCCO)[C@@H]1c1ccc(F)cc1	96181688	RTAZPWRJFIJJEH-STQMWFEESA-N	296.298	-0.168	0	40	CBAB	
O=C(CN1CCN(CCO)CC1)NCCc1ccccc1	96288995	PBYWJAHWTHUARP-UHFFFAOYSA-N	291.395	-0.045	0	40	CBAB	
CN1N=C(C(=O)Nc2ccn(CC(=O)O)n2)CCC1=O	262535899	QGULNCCHDMDPKY-UHFFFAOYSA-N	279.256	-0.486	0	40	CBAB	
O=C([C@@H]1CN(Cc2nnco2)CCO1)N1CCSCC1	1888909705	NAXXSFDTRTWWDW-JTQLQIEISA-N	298.368	-0.154	0	40	CBAB	
Cn1c(=O)c2[nH]c(N3CCCC[C@@H]3CO)nc2n(C)c1=O	4818586	QWQCOSSOOBSGRV-MRVPVSSYSA-N	293.327	-0.689	0	40	CBAB	
CN(C)c1nc(Cl)nc(N(CCO)CCO)n1	5509637	QHAYIFQPQIMDHY-UHFFFAOYSA-N	261.713	-0.618	0	40	CBAB	
COC(=O)c1ccc(NC(=O)C(=O)NC[C@@H](C)O)cc1	9993661	GTSWYQCKGLHXJG-MRVPVSSYSA-N	280.280	-0.091	0	40	CBAB	
COc1nn(C)cc1-c1nnc(SCC(N)=O)n1C	12422558	GRPGFNLYPGGCAH-UHFFFAOYSA-N	282.329	-0.198	0	40	CBAB	
O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nn1cnnc1	18244167	XVIJYMNBPKWEBF-AOOOYVTPSA-N	289.295	-0.311	0	40	CBAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)N1CCN(C)CC1	22585730	MRYMRZSRVFFEIX-NWDGAFQWSA-N	255.362	-0.083	0	40	CBAB	
CS(=O)(=O)CCN1C(=O)N[C@@]2(CCSC2)C1=O	49001977	LQGBNLHRQKTRBF-SECBINFHSA-N	278.355	-0.542	0	40	CBAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCCO)cc1	59381855	SSNFSGHMYHUPTI-UHFFFAOYSA-N	272.326	-0.618	0	40	CBAB	
CNC(=O)C1(C(=O)N2CCN(CC(C)(C)O)CC2)CCC1	69841092	QPFRMQFIJSUDDN-UHFFFAOYSA-N	297.399	-0.182	0	40	CBAB	
NC(=O)[C@H](c1ccc(F)cc1)N1CCN(CCO)CC1	71793311	ARUBIBQHAYTJBR-ZDUSSCGKSA-N	281.331	-0.038	0	40	CBAB	
C[C@@H](O)CN1CCN(CCCS(=O)(=O)N(C)C)CC1	72267382	JWUYQKNBQXSGFU-GFCCVEGCSA-N	293.433	-0.734	0	40	CBAB	
Cn1nc(C(=O)N2CCC[C@@H](n3cncn3)C2)ccc1=O	72272348	ABOCUHUTNOZSMM-SNVBAGLBSA-N	288.311	-0.151	0	40	CBAB	
O=C(NC[C@@H]1CNCc2nccn2C1)c1cnccn1	96059199	BNCGNGFKUVDLCZ-JTQLQIEISA-N	272.312	-0.178	0	40	CBAB	
COCCN1CCO[C@H]2CN(Cc3cc[nH]n3)C[C@H]21	96081682	ZENUFJPHJDFTJU-OLZOCXBDSA-N	266.345	-0.059	0	40	CBAB	
COCCN1C[C@@H]2CN(Cc3nccn3C)C[C@@H]2C1=O	96244985	WLIKKQFQWIKIQF-RYUDHWBXSA-N	278.356	-0.043	0	40	CBAB	
O=C(CN1CCOC1=O)N1CC[C@@H](Oc2ncccn2)C1	575604792	BLBZHBOVIYOEBA-SNVBAGLBSA-N	292.295	-0.092	0	40	CBAB	
CNC(=O)C[C@]1(O)COCCN(C(=O)CC2CCC2)C1	585278452	DWEWQBHJISZUOK-CQSZACIVSA-N	284.356	-0.097	0	40	CBAB	
COc1ccc(OC[C@@H](O)CN(CCO)CCO)cc1	2352365	NKDITKGYLAYLJQ-LBPRGKRZSA-N	285.340	-0.279	0	40	CBAB	
O=P(O)(O)C[C@@H](CN1CCOCC1)P(=O)(O)O	3115742	HNJPWFOUFYVOLM-SSDOTTSWSA-N	289.161	-0.957	0	40	CBAB	
O=S1(=O)C[C@@H](O)[C@@H](NCCCn2ccnc2)C1	11906219	IBSIJXSBKYLPBD-VHSXEESVSA-N	259.331	-0.979	0	40	CBAB	
O=S1(=O)C[C@@H](N(CCO)Cc2ccccc2)[C@@H](O)C1	48484440	HHWSZRHCIALLQU-OLZOCXBDSA-N	285.365	-0.361	0	40	CBAB	
CC(=O)N1CCC(N2C[C@@H]3OCC(=O)N(C)[C@@H]3C2)CC1	67897267	VOTRRKIZGCEEJJ-OLZOCXBDSA-N	281.356	-0.461	0	40	CBAB	biogenic,in-vitro
O=S(=O)(NCCO)c1cnn(-c2ccccn2)c1	72238947	WPGMRZFMSCYRMA-UHFFFAOYSA-N	268.298	-0.462	0	40	CBAB	
CN(C1CCN(CCC(=O)O)CC1)S(C)(=O)=O	72275906	WPSJLIVMYMTTIH-UHFFFAOYSA-N	264.347	-0.183	0	40	CBAB	
O[C@@]1(CNCc2cn3c(n2)SCC3)CCNC1	77392763	OUDVSQISGINIMB-NSHDSACASA-N	254.359	-0.197	0	40	CBAB	
Cc1n[nH]c([C@H]2CN(C[C@H](O)Cn3cccn3)CCO2)n1	89708933	UYQVYHJAMBKRDA-NWDGAFQWSA-N	292.343	-0.256	0	40	CBAB	
O=C(O)C[C@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)C(=O)O	104850898	PKWZMTHRJLLUGJ-PFQXTLEHSA-N	297.263	-0.447	0	40	CBAB	
CCN(CC)Cc1nnnn1CCS(C)(=O)=O	217756294	TVBSGNMMKIXOLU-UHFFFAOYSA-N	261.351	-0.441	0	40	CBAB	
CCN(CC)C[C@@H]1OC[C@@H](NC(=O)COC)[C@H]1O	514288547	HWRRFEHIZQEASR-JFGNBEQYSA-N	260.334	-0.781	0	40	CBAB	biogenic,in-vitro
CS(=O)(=O)N1C[C@@H]2CCN(C(=O)C3CC(O)C3)[C@@H]2C1	1565548227	VKNGFVAAVIARQM-IDWGSYCQSA-N	288.369	-0.750	0	40	CBAB	
N=C(N)[C@@H]1CN(CCc2cnc[nH]2)C(=O)NC1=O	1635915	XIOMHZQVNWZDNE-ZETCQYMHSA-N	250.262	-0.944	0	40	CBAB	
CCOC(=O)[C@H](C(=O)OC)[C@@H]1CCS(=O)(=O)C1	2193913	URXAXCGKSSTNHR-SFYZADRCSA-N	264.299	-0.227	0	40	CBAB	
COCCn1c(N)c(Br)c(=O)[nH]c1=O	3273929	UGMDAXMHQYFURQ-UHFFFAOYSA-N	264.079	-0.472	0	40	CBAB	
Cc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	3999103	SCLFETMCMRCGEO-QWQWKMKNSA-N	269.297	-0.793	0	40	CBAB	
Cn1nnnc1SCC(=O)NC[C@H]1CCCO1	6525993	MEIFAQFKOQYSIT-SSDOTTSWSA-N	257.319	-0.403	0	40	CBAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1CCCO[C@H]13	6645413	IUOYQEHMOHDDDU-DDZYSPOISA-N	251.238	-0.401	0	40	CBAB	
CN(C)CC(=O)Nc1cccc(S(N)(=O)=O)c1	6940535	IVKKHYUMYGSDDB-UHFFFAOYSA-N	257.315	-0.166	0	40	CBAB	
COCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	12404583	GMXUANDJYZKPIU-VWMGYNLJSA-N	267.281	-0.111	0	40	CBAB	in-vitro
COC(=O)Cc1c(C)nc(N2CCN(C)CC2)[nH]c1=O	13639750	XRVWSBRNNNLCTD-UHFFFAOYSA-N	280.328	-0.454	0	40	CBAB	
C[C@H](c1nc(N)nc(N(C)C)n1)N1CCNC(=O)C1	27349019	YLZRSCFDYZXKMD-SSDOTTSWSA-N	265.321	-0.987	0	40	CBAB	
CCOC(=O)N[C@H]1CCCN(C(=O)Cn2cnnn2)C1	48467782	DVGSRDBGHFTAAF-VIFPVBQESA-N	282.304	-0.590	0	40	CBAB	
Cc1nnc(NC(=O)C2CN(S(C)(=O)=O)C2)s1	70817696	WWASMQFPYSPJNP-UHFFFAOYSA-N	276.343	-0.324	0	40	CBAB	
Cc1n[nH]c([C@@H]2CN(CCCS(C)(=O)=O)CCO2)n1	76047981	UOOIODHSUFENGI-JTQLQIEISA-N	288.373	-0.079	0	40	CBAB	
OCCn1ncc2c(N3CCC[C@H](O)C3)ncnc21	97200112	JSHYGSHIRZPAQL-VIFPVBQESA-N	263.301	-0.220	0	40	CBAB	
COCCN1CCO[C@H]2CCN(C(=O)CNC(C)=O)C[C@@H]21	108527083	NGNMFXTWQNFYMR-STQMWFEESA-N	299.371	-0.929	0	40	CBAB	
COc1nccnc1O[C@@H]1CCN(S(C)(=O)=O)C1	225390162	XXQJCQHCGUVVHB-MRVPVSSYSA-N	273.314	-0.102	0	40	CBAB	
O=C(O)CCNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O	226860480	QYUPTXPFNLCCFD-UHFFFAOYSA-N	298.276	-0.677	0	40	CBAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)CCOC)C1	2055771480	BJDLUMLGCAQMQA-AWEZNQCLSA-N	294.355	-0.017	0	40	CBAB	
CCSC(SCC)[C@H](O)[C@@H](O)[C@H](O)CO	1868590	IZQLWYVNJTUXNP-GJMOJQLCSA-N	256.389	-0.106	0	40	CBAB	
Cc1cc(C)c[n+](-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1	4748077	UHYWLDURXYJPLM-UHFFFAOYSA-O	286.315	-0.146	0	40	CBAB	
CCOC(=O)C(=CNn1cnnc1)C(=O)OCC	5952702	TUVBBLVHOHQVGU-UHFFFAOYSA-N	254.246	-0.168	0	40	CBAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N1CCN(C)CC1	22585734	MRYMRZSRVFFEIX-VXGBXAGGSA-N	255.362	-0.083	0	40	CBAB	
Nc1ncnc2c1ccn2[C@H]1C[C@@H](O)[C@@H](CO)O1	27551307	NIJSNUNKSPLDTO-IWSPIJDZSA-N	250.258	-0.346	0	40	CBAB	
CC(=O)O[C@@H]1[C@@H]2OC[C@@H](O2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	34929081	BAKQMOSGYGQJOJ-PZWNZHSQSA-N	288.252	-0.463	0	40	CBAB	
CCC[C@H](NC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)O	36836973	YTJQBRYVEQOQGA-DTWKUNHWSA-N	292.357	-0.220	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)N2CC[C@H](C(=O)O)C2)C[C@@H](C)O1	62119957	HGGBKPVXRDQQKO-BBBLOLIVSA-N	292.357	-0.253	0	40	CBAB	
COC(=O)[C@H](C)N(CC(=O)N1CCNC1=O)C1CC1	69771513	VCFBGEDHCZSPJQ-QMMMGPOBSA-N	269.301	-0.436	0	40	CBAB	
O=C(c1cn([C@H]2CCNC2)nn1)N1CCOCC1	72208481	CAGMIEPFLAZJFE-VIFPVBQESA-N	251.290	-0.715	0	40	CBAB	
C[C@@H](NC(=O)N[C@@H]1CCCCNC1=O)c1nncn1C	89913930	AHEBHNLPQGVEBN-RKDXNWHRSA-N	280.332	-0.156	0	40	CBAB	
C[C@H]1CN(C)CCN1C(=O)c1ccc(C(N)=O)nc1	89938566	LJILFSRMBXXQGN-VIFPVBQESA-N	262.313	-0.043	0	40	CBAB	
CCOc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1	1763215	AQRYUWBBKDNOHV-FXQIFTODSA-N	295.299	-0.552	0	40	CBAB	
O=S1(=O)C[C@H]2[C@H](C1)SC(=S)N2CCO	5613092	HJGKFUMCCBEDRM-WDSKDSINSA-N	253.370	-0.522	0	40	CBAB	
CCCOC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	8393418	AKJVMCINBPYPEY-UHFFFAOYSA-N	280.284	-0.613	0	40	CBAB	
Nc1nccnc1C(=O)NCCNc1ncccn1	32913520	YCFKRWKAMDZMIC-UHFFFAOYSA-N	259.273	-0.309	0	40	CBAB	
Cn1c(=O)n(CCC(=O)NS(C)(=O)=O)c2ccccc21	40543928	ZXLXRKAODTUAMV-UHFFFAOYSA-N	297.336	-0.194	0	40	CBAB	
Cc1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)nc(N(C)C)n1	72241172	FDTPZQLLKFKSJB-SECBINFHSA-N	298.368	-0.232	0	40	CBAB	
Cc1cc(N2CCN(C)[C@@H](C(=O)N(C)C)C2)ncn1	247994439	MFAQUGZLQFWTFQ-LLVKDONJSA-N	263.345	-0.006	0	40	CBAB	
Cn1cncc1CN1CC[C@@H]2NC(=O)CO[C@H]2CC1	257212084	CBVZWOPFLKOSTK-RYUDHWBXSA-N	264.329	-0.101	0	40	CBAB	
CN(C)C[C@@]1(O)CCN(Cc2cnc(O)nc2O)C1	257224823	FDNOHPRSFSMCCK-LBPRGKRZSA-N	268.317	-0.614	0	40	CBAB	
COc1ccnc(N2CC(C(=O)N3CCOCC3)C2)n1	2298043479	NDWRDYYLXPCUKS-UHFFFAOYSA-N	278.312	-0.220	0	40	CBAB	
CCOC(=O)COn1c(=O)c(=O)n(OC)c2ccccc21	500096	IFJRVCVDQAJZCL-UHFFFAOYSA-N	294.263	-0.787	0	40	CBAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)c1cnc2ccccc2n1	2572932	JNOHSLKLTQNYAD-GRYCIOLGSA-N	250.254	-0.623	0	40	CBAB	in-vitro
CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	4042533	GOZCEKPKECLKNO-MBJXGIAVSA-N	298.291	-0.932	0	40	CBAB	biogenic
OC[C@@H]1O[C@H](n2cnc3c(NO)ncnc32)C[C@@H]1O	4946641	BFOWFSDEOHCFQL-ACZMJKKPSA-N	267.245	-0.732	0	40	CBAB	
NC(=O)COc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1	8732553	GHWAJSJDLRAVMH-QMMMGPOBSA-N	278.264	-0.012	0	40	CBAB	
Cc1cc(NC(=O)COC(=O)c2nccnc2N)n(C)n1	9725352	RFAYPHWFRVMFJR-UHFFFAOYSA-N	290.283	-0.104	0	40	CBAB	
CC(C)[C@@H]1NC(=O)N(Cc2nc(N)nc(N(C)C)n2)C1=O	9835629	YUXYVKCIHCYREV-QMMMGPOBSA-N	293.331	-0.404	0	40	CBAB	
CN1C[C@](C)(O)[C@@]2(C[C@]3(C)N(C)N(C)C[C@@]3(C)O2)N1C	19170428	LXKALJLNKUNUAC-FQUUOJAGSA-N	284.404	-0.044	0	40	CBAB	
NC(=O)C(NC(=O)NCCCC1CCCC1)C(N)=O	29729742	FYAUFIYXNZQFMZ-UHFFFAOYSA-N	270.333	-0.405	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCCC1	32870360	IRPXTLBCXWTJJG-UHFFFAOYSA-N	251.286	-0.073	0	40	CBAB	
COCCNC(=O)CN1CCN(Cc2nccn2C)CC1	69369988	CZWHWYQGLJDJMV-UHFFFAOYSA-N	295.387	-0.700	0	40	CBAB	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	217364341	QYIJJSRUJPRAMP-NXEZZACHSA-N	292.357	-0.770	0	40	CBAB	
CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)c2ncn(C)n2)O1	1565542327	LKGJGMQXMZGMMY-BBBLOLIVSA-N	293.327	-0.677	0	40	CBAB	
Nc1ccc(S(=O)(=O)CC(=O)N2CCOCC2)cc1	1726560	YPWZVLFUJFLWGA-UHFFFAOYSA-N	284.337	-0.099	0	40	CBAB	
CNC(=O)NC(=O)CSc1nc(N)cc(N)n1	3524592	MIXMTIVBOPMUDA-UHFFFAOYSA-N	256.291	-0.811	0	40	CBAB	
CNC(=O)NC(=O)[C@H](C)Sc1n[nH]c(=O)n1C1CC1	8503775	OPYPXTOLDYZLQZ-YFKPBYRVSA-N	285.329	-0.158	0	40	CBAB	
C[C@H]1CN(C(=O)CSc2nnnn2C)CCO1	11202343	VQXRILMURXKFHE-ZETCQYMHSA-N	257.319	-0.451	0	40	CBAB	
CC(=O)O[C@@H]1[C@@H](OC(C)=O)O[C@@H](CO)[C@H]1OC(C)=O	14687147	BGAWRLZKVIFLKK-VLEAKVRGSA-N	276.241	-0.870	0	40	CBAB	
NS(=O)(=O)c1cccc(N2C[C@@H](C(=O)O)CC2=O)c1	19399941	OQZBIRJTOGZMCR-ZETCQYMHSA-N	284.293	-0.229	0	40	CBAB	
COC(=O)CCNC(=O)Cn1nnc2ccccc2c1=O	30110078	QOQFQMYAVWDWKF-UHFFFAOYSA-N	290.279	-0.529	0	40	CBAB	
COC(=O)C1CCN(S(=O)(=O)c2cnn(C)c2)CC1	32913460	QKSOTQBZAUKYQL-UHFFFAOYSA-N	287.341	-0.006	0	40	CBAB	
CS(=O)(=O)NC(=O)Cn1c(=O)cnc2ccccc21	40544125	QIMYYKJAWFEHNA-UHFFFAOYSA-N	281.293	-0.528	0	40	CBAB	
Cc1cc(CN2CCN(S(N)(=O)=O)CC2)on1	44906742	XLSLZECBWIVYGB-UHFFFAOYSA-N	260.319	-0.696	0	40	CBAB	
C[C@H](NC(=O)c1ncn(-c2ccccc2)n1)C(N)=O	97055614	MCRYMHPSVHNQSP-QMMMGPOBSA-N	259.269	-0.129	0	40	CBAB	
CCS(=O)(=O)CCN(C)C(=O)[C@@H](N)C(C)C	182849299	JXXBWAQOUPCOSG-VIFPVBQESA-N	250.364	-0.137	0	40	CBAB	
CCC(=O)N(CCC(=O)O)[C@@H]1CCS(=O)(=O)C1	217345227	WUYSJCVOAWGPMX-MRVPVSSYSA-N	263.315	-0.113	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)CCn2ccc(C)n2)CCN1C	257245609	IQHLQSQFJSZPGQ-GFCCVEGCSA-N	293.371	-0.530	0	40	CBAB	
CCCS(=O)(=O)N1CC[C@H]2OCC(=O)N(C)[C@H]2C1	257268712	MMWDBRNHUCISIX-VHSXEESVSA-N	276.358	-0.342	0	40	CBAB	
CNC(=O)[C@@H]1CN(Cc2nccn2C)CCN(C(C)=O)C1	257268844	MNLTZTLEMHGXBZ-GFCCVEGCSA-N	293.371	-0.554	0	40	CBAB	
C[C@]1(C(=O)N2CCN(c3cnccn3)CC2)CNCCO1	257307172	SXMLERLZMONHSJ-CQSZACIVSA-N	291.355	-0.496	0	40	CBAB	
CO[C@H]1[C@H](CNC(=O)c2cccnn2)COC[C@H]1OC	1615128583	JDSYWJHZVUPLSK-JLLWLGSASA-N	281.312	-0.117	0	40	CBAB	
CC/C(NCCN1CCNCC1)=C1/C(=O)N=C(O)N=C1O	1273158	YPMNSTNZTXQNGA-UHFFFAOYSA-N	295.343	-0.444	0	40	CBAB	
CN1CCN(NC(=S)NC[C@@H]2CCCO2)CC1	2766530	XINZYNKXMIKVFD-JTQLQIEISA-N	258.391	-0.208	0	40	CBAB	
Cc1nnc(SCC(=O)N2CCCCC2)n(N)c1=O	4337883	JPONNRXRPGUPGG-UHFFFAOYSA-N	283.357	-0.235	0	40	CBAB	
OC[C@@H]1O[C@@H](n2nnc3ccccc32)[C@H](O)[C@@H]1O	5049024	FVOKDLHCFYDWMQ-LNFKQOIKSA-N	251.242	-0.957	0	40	CBAB	
COc1ccc(-n2nnc(C(N)=O)c2N)cc1OC	9482668	RVHHZHFMRMRGPE-UHFFFAOYSA-N	263.257	-0.034	0	40	CBAB	
CC(C)(C)N1C(=O)N2CN(CCO)CN3C(=O)N[C@@H]1[C@@H]32	19933048	PYSVNRWQTAWWFJ-IUCAKERBSA-N	283.332	-0.577	0	40	CBAB	
CN(C)C(=O)[C@H]1CN(CC(N)=O)c2ccccc2O1	29143507	AKDOJYRVMHGVNM-LLVKDONJSA-N	263.297	-0.173	0	40	CBAB	
Nc1nccnc1C(=O)NCCNc1cnccn1	32828302	ZIJWKMYQFRGGEE-UHFFFAOYSA-N	259.273	-0.309	0	40	CBAB	
C[C@H]1CN(C(=O)CN(C)S(C)(=O)=O)C[C@H](C)O1	40505124	TZUCICUPZAMNOJ-IUCAKERBSA-N	264.347	-0.486	0	40	CBAB	
Cc1csc(=O)n1CC(=O)Nc1ccn(CC(N)=O)n1	48821453	OGHXBHACXJPSFF-UHFFFAOYSA-N	295.324	-0.461	0	40	CBAB	
C[C@@H](C(=O)O)N(C)C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	54052690	HVZZZMSFQUSTTE-DTWKUNHWSA-N	292.357	-0.411	0	40	CBAB	
NC(=O)c1ccc(C(=O)N[C@H]2CCCCNC2=O)nc1	58008630	XKRSBLNPWKZXCH-JTQLQIEISA-N	276.296	-0.421	0	40	CBAB	
CN1C(=O)[C@H]2[C@H](N=C(Br)N2C)N(C)C1=O	72226440	ZOWTYYHHGAZZPJ-RFZPGFLSSA-N	275.106	-0.099	0	40	CBAB	
CN1CCC(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)CC1	100745383	GTZSZTZSWUSZPY-OZTPJHRESA-N	292.335	-0.053	0	40	CBAB	
COC(=O)[C@H]1CS(=O)(=O)[C@@H](C(F)F)CC(=O)N1	225806626	BXCCVJUYXOQPPK-RFZPGFLSSA-N	271.241	-0.904	0	40	CBAB	
C[C@H](O)[C@H](NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)C(=O)O	253611154	CSKWDHJGNZIGSK-IKERETKASA-N	283.280	-0.541	0	40	CBAB	
Cc1c[nH]c([C@@H]2CCN(C(=O)CNS(C)(=O)=O)C2)n1	257203975	ASLBEFFDHMDTKG-SECBINFHSA-N	286.357	-0.417	0	40	CBAB	
CN1CCC(C)(C(=O)N2CCO[C@](C)(C(N)=O)C2)CC1	257213339	CHDDLYZAILCLHL-AWEZNQCLSA-N	283.372	-0.179	0	40	CBAB	
CN1C(=O)CO[C@H]2CCN(C(=O)CCn3ccnc3)C[C@@H]21	257243127	IFOKRGUUJMEXRZ-RYUDHWBXSA-N	292.339	-0.269	0	40	CBAB	
O=C(CCn1ccccc1=O)N[C@@H]1CC[C@@H](O)[C@@H]1O	257325004	WRBNDSFAPJQYHA-GIPNMCIBSA-N	266.297	-0.761	0	40	CBAB	
OCc1cn(C[C@H]2OC[C@H](O)[C@H]2NC2CCC2)nn1	1549161350	KGHBYNRPTRQAFE-QJPTWQEYSA-N	268.317	-0.959	0	40	CBAB	
CCCCn1c(NN)nc2c1c(=O)[nH]c(=O)n2C	3019678	QSJNMPOFDWFNTD-UHFFFAOYSA-N	252.278	-0.491	0	40	CBAB	
CNC(=O)Cn1nnn(-c2ccccc2Cl)c1=O	10198442	XMIINRWUJRQVPZ-UHFFFAOYSA-N	267.676	-0.172	0	40	CBAB	
Cc1n[nH]c(=O)nc1N1CCC2(CC1)OCCO2	11990979	XSRPKWYVRJKIKB-UHFFFAOYSA-N	252.274	-0.183	0	40	CBAB	
Cc1ccc(O)c(C(=O)NCCNS(C)(=O)=O)c1	35207790	YBWQFOKYRSEMNA-UHFFFAOYSA-N	272.326	-0.020	0	40	CBAB	
COCCNC(=O)N1CCN(S(=O)(=O)C2CC2)CC1	42384413	VGKJPRYRGVMDAL-UHFFFAOYSA-N	291.373	-0.548	0	40	CBAB	
CS(=O)(=O)NCCC(=O)N(C[C@@H]1CCOC1)C1CC1	44941280	IUVWKOSPFLXYBN-JTQLQIEISA-N	290.385	-0.047	0	40	CBAB	
CN1CCCN(C)CCN(CCN)CCCN(C)CC1	68605121	JEQMNARQSTUDCJ-UHFFFAOYSA-N	285.480	-0.164	0	40	CBAB	
C[C@H]1CCNC[C@H]1NS(=O)(=O)c1cnn(C)c1	71413193	OMSZQALGJBNXEC-WCBMZHEXSA-N	258.347	-0.304	0	40	CBAB	
CN1CCN(C(=O)COc2ccccc2F)[C@@H](C(N)=O)C1	72350840	YTRRHGMANBKYND-LLVKDONJSA-N	295.314	-0.168	0	40	CBAB	
O=C(NC[C@@H]1Cn2nncc2CO1)N1CCOCC1	96069261	JDPLKHUNYGPANA-SNVBAGLBSA-N	267.289	-0.781	0	40	CBAB	
COCC(=O)N1C[C@H]2CN(C(=O)c3cnccn3)C[C@@H]2C1	96100341	SXKCZRSXLCPSJS-QWRGUYRKSA-N	290.323	-0.347	0	40	CBAB	
Cc1nnc(C[C@@H]2CO[C@@H]3CN(S(C)(=O)=O)C[C@H]23)o1	96218933	PSUKDKCOTKOXLW-OPRDCNLKSA-N	287.341	-0.173	0	40	CBAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCCCO)cc1	290236869	YNSNNWQWAGPBQW-UHFFFAOYSA-N	286.353	-0.228	0	40	CBAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)[C@@H]3C[C@H]3C)C2)CN1C	585094421	MNNKSXRAXCMOSD-MXWKQRLJSA-N	281.356	-0.700	0	40	CBAB	
Cc1nnc(N2CCO[C@H](C(=O)N3CCOCC3)C2)s1	1889101437	WALLDVGHHORCEQ-JTQLQIEISA-N	298.368	-0.089	0	40	CBAB	
CN(C)c1nc(C(=O)O)nc(N2CCOCC2)n1	540791	BGJCOWNPLPHIOI-UHFFFAOYSA-N	253.262	-0.528	0	40	CBAB	
Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCO)ccc21	4504435	ZDRGGCIMWUQXSI-UHFFFAOYSA-N	285.325	-0.852	0	40	CBAB	
CC(=O)OC1=c2ccccc2=C(O)[C@@H]2[C@@H]1C=NN2C(C)=O	5602174	OLKONXYSUGTWSO-STQMWFEESA-N	286.287	-0.130	0	40	CBAB	
Cn1c(=O)c2c(nc3n2C[C@H](CF)O3)n(C)c1=O	13207419	GOUODNVINCUUFK-YFKPBYRVSA-N	254.221	-0.836	0	40	CBAB	
C[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)[C@H]1CCCO1	27907843	YBUHPKARQKZKIL-VHSXEESVSA-N	281.312	-0.769	0	40	CBAB	
Cc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O	35643610	UPSZSICMSBXXRN-YFVNTRNASA-N	284.264	-0.734	0	40	CBAB	
Cn1c2c(ccc1=O)C[C@H](NS(C)(=O)=O)CC2	96100431	IGAPJWGQTYACHG-SECBINFHSA-N	256.327	-0.208	0	40	CBAB	
O=C1CO[C@@]2(CNCCOC2)CN1c1cncnc1	96240246	YBVPDXGPBRJUPC-LBPRGKRZSA-N	264.285	-0.802	0	40	CBAB	
O=C1CC[C@@H](N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)C(=O)N1	104185622	URGWTRNRIHKEGJ-VFWMFTPISA-N	288.303	-0.011	0	40	CBAB	
O=C1NC(=O)C(O)(CC(=O)c2ccc(F)cc2)C(=O)N1	226795095	VKEOQZZCIFREND-UHFFFAOYSA-N	280.211	-0.504	0	40	CBAB	
CC/C(NCCN1CCOCC1)=C1/C(=O)N=C(O)N=C1O	1273860	NLUXTNXIAPOVFG-UHFFFAOYSA-N	296.327	-0.017	0	40	CBAB	
COc1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O	2569612	GLABVBIYGGDCNO-UHFFFAOYSA-N	283.283	-0.229	0	40	CBAB	
C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCCO	10041275	LEMLLSIRFMOITK-VIFPVBQESA-N	272.326	-0.538	0	40	CBAB	
O=C(O)COCCOCCOCCOCCO	33967025	ZKURGMHPJRDKIR-UHFFFAOYSA-N	252.263	-0.870	0	40	CBAB	
COC(=O)Cc1nnn(CC(=O)N[C@@H](C)C2CC2)n1	58306230	GQRCNYRLCURTPX-ZETCQYMHSA-N	267.289	-0.697	0	40	CBAB	
C[C@H](CNC(=O)[C@H](N)CC(N)=O)Oc1ccccc1	83481574	YZOUFWGQPGXTHM-MWLCHTKSSA-N	265.313	-0.227	0	40	CBAB	
OCCN(CCN1CCOCC1)C[C@@H]1CCOC1	86168339	PYAFKJSCGJXHFA-ZDUSSCGKSA-N	258.362	-0.351	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)Cc2cccnc2)C1	257342115	ZNDLNTNQHOZQBE-CYBMUJFWSA-N	290.367	-0.240	0	40	CBAB	
CC(=O)c1ccc(OC[C@H](O)CN(CCO)CCO)cc1	2684789	NFGXLANQDINFQD-CQSZACIVSA-N	297.351	-0.085	0	40	CBAB	
CCn1cc(C(=O)Nc2cnn(C)c2C(N)=O)cn1	2782131	XEYOSVDYQOOMTI-UHFFFAOYSA-N	262.273	-0.012	0	40	CBAB	
CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1F	3956726	IYSQZWKNZROMSL-QXFUBDJGSA-N	272.232	-0.275	0	40	CBAB	
COC(=O)CNC1=NS(=O)(=O)c2ccccc21	9255250	PIIJHNFFRLCIGY-UHFFFAOYSA-N	254.267	-0.102	0	40	CBAB	
CC(C)NC(=O)Cn1cnc2c(nnn2C)c1=O	12443947	MVAIVCBECCOTMZ-UHFFFAOYSA-N	250.262	-0.950	0	40	CBAB	
CCCNC(=O)NC(=O)CN1CCN(C(=O)C2CC2)CC1	16340158	CTHXOKMECSFJJK-UHFFFAOYSA-N	296.371	-0.224	0	40	CBAB	
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCC[C@H]1C(=O)O	36983295	LQXCJUFZXPYQQX-LURJTMIESA-N	292.338	-0.017	0	40	CBAB	
CNC1CCN(CC(=O)N2CCN(C)CC2)CC1	37536875	FTQIPPUKFGHNPN-UHFFFAOYSA-N	254.378	-0.556	0	40	CBAB	in-vitro
COc1ccc(CNC(=O)[C@@H](N)CC(N)=O)cc1	37622935	SOWKOHADYWQWCB-JTQLQIEISA-N	251.286	-0.486	0	40	CBAB	
CNC(=O)NCCNS(=O)(=O)c1ccc(OC)cc1	43646011	ZNOJSKIUJCZRSM-UHFFFAOYSA-N	287.341	-0.098	0	40	CBAB	
NC(=O)[C@@H]1Cc2ccccc2CN1S(N)(=O)=O	44979736	IRJGJDUHTZWHIA-VIFPVBQESA-N	255.299	-0.898	0	40	CBAB	
CN(CC(=O)NC[C@H]1Cc2ccccc2O1)S(C)(=O)=O	46277585	HJOIRBDQVOPEPY-LLVKDONJSA-N	298.364	-0.002	0	40	CBAB	
CN(C)S(=O)(=O)NCCNC(=O)OC(C)(C)C	49393945	VBBFSTUUEPLHOF-UHFFFAOYSA-N	267.351	-0.093	0	40	CBAB	
CC1CCN(C[C@H](O)CNS(C)(=O)=O)CC1	71916237	KUACVVHCNSQODZ-SNVBAGLBSA-N	250.364	-0.372	0	40	CBAB	
CCN1C[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)CC1=O	78554605	MVNGVJYGUDRJLZ-WPRPVWTQSA-N	255.318	-0.519	0	40	CBAB	
Cn1cnnc1CN1CCN(C(=O)[C@@H]2CCCO2)CC1	89761933	UXPUUKJMWHTZBF-NSHDSACASA-N	279.344	-0.362	0	40	CBAB	
C[C@H](CNC(=O)[C@@H]1CNC(=O)N1)CN1CCCC1=O	89900633	LLDDNAZSEBJAIS-BDAKNGLRSA-N	268.317	-0.958	0	40	CBAB	
COc1cc(N2CC3(CCN(S(C)(=O)=O)C3)C2)ncn1	96202609	TUHMTVIIDNFZQB-UHFFFAOYSA-N	298.368	-0.043	0	40	CBAB	
CS(=O)(=O)N1C[C@@H]2OCCN(c3cnccn3)[C@@H]2C1	96248903	GHJDTMGVWZZOPD-ZJUUUORDSA-N	284.341	-0.674	0	40	CBAB	
C1COC[C@H](C[C@@H]2CO[C@@H](CN3CCOCC3)CO2)N1	253572754	QOHHEOYTCNVVBG-MJBXVCDLSA-N	286.372	-0.519	0	40	CBAB	
O=C1CC[C@@H](C(=O)NCCn2cnc(C3CC3)cc2=O)N1	575603262	BTTCIQHKPJDIIO-JTQLQIEISA-N	290.323	-0.485	0	40	CBAB	
CO[C@H]1CN(C(=O)c2cncnc2C)C[C@@H]1CC(N)=O	585279563	ZZZQGHMINZDGSK-ONGXEEELSA-N	278.312	-0.253	0	40	CBAB	
CCCN(Cc1ncc[nH]1)[C@@H]1COC[C@@H](O)[C@H]1O	585291141	KYIUFZMSSLTKNO-FOGDFJRCSA-N	255.318	-0.258	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CC(N3CCCC3)C2)c1	1258996705	SFEYOISAQICCOQ-UHFFFAOYSA-N	270.358	-0.111	0	40	CBAB	
O=C(O)COCC(=O)Nc1cccc(-n2cnnn2)c1	2755133	OKEXZRDYEVDPLQ-UHFFFAOYSA-N	277.240	-0.298	0	40	CBAB	
Cc1cnc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cn1	3521069	KOPDCLGTNSZWQE-LURJTMIESA-N	252.230	-0.475	0	40	CBAB	
CCOC(=O)N1CCN(C(=O)c2ccc(=O)n(C)n2)CC1	12169693	MEFZRPDVIBLDCE-UHFFFAOYSA-N	294.311	-0.305	0	40	CBAB	
O=C(Cn1nc2ccccn2c1=O)NC[C@H]1CCOC1	41939682	KDKFAOMIMHSDOG-SNVBAGLBSA-N	276.296	-0.351	0	40	CBAB	
O=C(O)c1cccn([C@H]2CCS(=O)(=O)C2)c1=O	43593446	OAKYPFWKSOIFLM-ZETCQYMHSA-N	257.267	-0.094	0	40	CBAB	
Cc1ccnn1CCNC(=O)C(=O)Nc1c[nH]ccc1=O	44921403	WRTALIFQHKCFEA-UHFFFAOYSA-N	289.295	-0.365	0	40	CBAB	
CC(=O)N[C@@H]1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)C1	48794936	QZNGYYABUOQTCF-WDEREUQCSA-N	288.369	-0.452	0	40	CBAB	
Cc1cnn(C[C@H]2CN(CCS(C)(=O)=O)CCO2)c1	69445520	GTGSJMJNLWMXDD-GFCCVEGCSA-N	287.385	-0.063	0	40	CBAB	
O=C(CCN1CCC[C@@H]1Cn1cncn1)N1CCOCC1	69653234	JXTLXIHUYPKLEB-CYBMUJFWSA-N	293.371	-0.009	0	40	CBAB	
CC(=O)N1CCN(CCNS(=O)(=O)CC(C)C)CC1	69666816	HJWCONQBSDPYAA-UHFFFAOYSA-N	291.417	-0.274	0	40	CBAB	
COC[C@](C)(O)CNS(=O)(=O)c1cccnc1	70644020	TYAJKXGYUNONFZ-SNVBAGLBSA-N	260.315	-0.243	0	40	CBAB	
O=C(CN1CCCNC1=O)N[C@@H]1CCc2nccn2C1	75572966	GGBXYLUOWNTMNO-SNVBAGLBSA-N	277.328	-0.271	0	40	CBAB	
NCCCc1nc(CC(=O)N2CCOCC2)no1	95095753	ZWEQFQIRSKGJTL-UHFFFAOYSA-N	254.290	-0.638	0	40	CBAB	
COc1ncccc1C(=O)NC[C@H](C)S(N)(=O)=O	95454116	NKCZQRBLEVAGCJ-ZETCQYMHSA-N	273.314	-0.503	0	40	CBAB	
COCCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)CN(C)C	96245842	DVHKQWPMCKOUHK-WDEREUQCSA-N	269.345	-0.604	0	40	CBAB	
C[C@]1(C(N)=O)CN(C(=O)c2cccc(O)n2)CCO1	257300057	RSSKFVSZKKHZCD-GFCCVEGCSA-N	265.269	-0.496	0	40	CBAB	
O=C(Cn1nc(C2CC2)ccc1=O)Nc1cc[nH]n1	575620924	UNUHDFBELPPGMQ-UHFFFAOYSA-N	259.269	0.483	0	40	CBAB	
CN1C(=O)COC[C@@H]2CN(Cc3nncn3C)CC[C@@H]21	1888834413	YVOHBHGZQMKFNO-QWRGUYRKSA-N	279.344	-0.506	0	40	CBAB	
CC(C)n1c(NCCCO)nc2c1c(=O)n(C)c(=O)n2C	1758883	MUMCAHUTUWXLHP-UHFFFAOYSA-N	295.343	-0.191	0	40	CBAB	
COCCOC(=O)c1nnn(-c2nonc2N)c1C	2025071	UOWYVTUFHZGHPQ-UHFFFAOYSA-N	268.233	-0.656	0	40	CBAB	
CC(=O)N1C(=O)N(C)[C@H]2[C@H]1N(C)C(=O)N2C(C)=O	13116620	PTCRLTDUDNUBEP-OCAPTIKFSA-N	254.246	-0.534	0	40	CBAB	
O=C1NC(=O)C2(CCN(C(=O)c3cnccn3)CC2)N1	22281593	DZNWACRBIPQALF-UHFFFAOYSA-N	275.268	-0.709	0	40	CBAB	
O=C(O)CCNC(=O)c1cnc2n(c1=O)CCS2	37433991	BSYVDYXFVBVATO-UHFFFAOYSA-N	269.282	-0.447	0	40	CBAB	
CNC(=O)CCNC(=O)CNC(=O)c1ccoc1	49176100	SPLRXWOLAVXDDI-UHFFFAOYSA-N	253.258	-0.738	0	40	CBAB	
CC(C)n1c(CS(C)(=O)=O)c2n(c1=O)CCNC2	72233567	CZDRRRNWMKOCKQ-UHFFFAOYSA-N	273.358	-0.122	0	40	CBAB	
O=C1OCC[C@H]1N1CCO[C@H](CNc2cccnn2)C1	78894176	AAJTYMFREQMNFW-GHMZBOCLSA-N	278.312	-0.095	0	40	CBAB	
CNC(=O)[C@H]1CN(Cc2nccn2C)CCN1C(C)=O	257203583	AQTHXPBPFHKFJJ-LLVKDONJSA-N	279.344	-0.801	0	40	CBAB	
CN(C)CC(=O)N(C)C[C@]1(O)CCN(c2ncccn2)C1	257302668	SDUDRVNRPIPVEO-CQSZACIVSA-N	293.371	-0.562	0	40	CBAB	
Cc1ccc(CN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	575422277	UOBZBTQYBYNEAN-KGLIPLIRSA-N	299.392	-0.053	0	40	CBAB	
CC(=O)N1Cc2ccnn2[C@H](CCNS(C)(=O)=O)C1	585112389	OSFRWJRMYKBELC-LLVKDONJSA-N	286.357	-0.274	0	40	CBAB	
OC[C@@H]1O[C@H](Oc2ccccc2Cl)[C@H](O)[C@H](O)[C@@H]1O	4275846	XVRYBMZGZZIPJY-KQSJRHEJSA-N	290.699	-0.481	0	40	CBAB	
CCOC(=O)[C@@H]1C(=O)C(=O)N(C(C)C)[C@H]1C(=O)OCC	4722976	CEXTYTCTBMGGJK-DTWKUNHWSA-N	285.296	-0.083	0	40	CBAB	
CNc1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4946441	VEMBQZKPZAZEFQ-FNOROQBZSA-N	280.284	-0.916	0	40	CBAB	
CC(=O)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	5126682	GOZCEKPKECLKNO-MQLXINIDSA-N	298.291	-0.932	0	40	CBAB	
O=C(CN1CCN(c2ccccn2)CC1)N1C[C@@H](O)CO1	20404926	VDFPADPDZBNDRW-GFCCVEGCSA-N	292.339	-0.662	0	40	CBAB	
OC[C@@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1	22038589	VDPXXIISLKSBNP-ZDUSSCGKSA-N	294.351	-0.114	0	40	CBAB	
CC(C)[C@H]1N=C(O)N([C@@H]2CCS(=O)(=O)C2)C1=O	36592993	DQZKNALXCJGLLY-HTQZYQBOSA-N	260.315	-0.046	0	40	CBAB	
CN1N=C(C(=O)NCCCn2cncn2)CCC1=O	41862845	LSQGPAJGYCPJJV-UHFFFAOYSA-N	264.289	-0.607	0	40	CBAB	
COCCNC(=S)NCCCN1CCOCC1	47864533	ROYPLJBWOHHBSE-UHFFFAOYSA-N	261.391	-0.181	0	40	CBAB	
C[C@]1(c2ccc(S(N)(=O)=O)cc2)NC(=O)NC1=O	57218400	FESXHSNRDOBCFP-SNVBAGLBSA-N	269.282	-0.611	0	40	CBAB	in-vitro
C[C@H]1CO[C@H](C)CN1CC(=O)N[C@@H]1CCCCNC1=O	58563236	RPBOPNCPAYHIIF-QJPTWQEYSA-N	283.372	-0.120	0	40	CBAB	
O=C1CCN(c2cc(N3CCC[C@@H]3CO)ncn2)CCN1	72276275	BVCPBOXTFCFMQM-LLVKDONJSA-N	291.355	-0.236	0	40	CBAB	
CC(C)N1CC[C@@H](N2CCS(=O)(=O)CC2)C1=O	96447043	ORUPUUWJLCEJGM-SNVBAGLBSA-N	260.359	-0.274	0	40	CBAB	
C[C@@](N)(C(=O)N1CCN(C2CC2)C(=O)C1)C1CC1	97020213	MFKVINOKNWMJRL-ZDUSSCGKSA-N	251.330	-0.053	0	40	CBAB	
O=C(NN1CCOCC1)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O	102175754	RSYQDTZLLQSHGK-QEYWKRMJSA-N	268.269	-0.996	0	40	CBAB	
O=C(O)CN1CCO[C@H](CCc2cc(O)ncn2)C1	257287836	PRRTUOPXNWHJMJ-SNVBAGLBSA-N	267.285	-0.100	0	40	CBAB	
O=C(OCC(=O)N1CCCCC1)c1cc(=O)[nH]c(=O)[nH]1	3309037	RFRXTJIOXUAHOF-UHFFFAOYSA-N	281.268	-0.768	0	40	CBAB	
NC(=O)NC(=O)COC(=O)[C@@H]1COc2ccccc2O1	3329110	ZFDWWEMYILWACS-VIFPVBQESA-N	280.236	-0.436	0	40	CBAB	
O=C([C@H]1C[C@H](O)CN1)N1CCN(CC2CC2)CC1	37816819	OYXMHRLOHFSKEF-NWDGAFQWSA-N	253.346	-0.737	0	40	CBAB	
CC(C)C(=O)N1CCN([C@@H](C)C(=O)NC(N)=O)CC1	40460658	FEYKVDYSWROMCA-VIFPVBQESA-N	270.333	-0.630	0	40	CBAB	
CCNC(=O)CN1CCN(c2cc(Cl)nc(N)n2)CC1	40497813	SCFDSEPALMJDTP-UHFFFAOYSA-N	298.778	-0.030	0	40	CBAB	
O=C(Cn1cccnc1=O)N[C@H]1CCCCNC1=O	40522106	GNEJMRDUAHLWLZ-VIFPVBQESA-N	264.285	-0.972	0	40	CBAB	
CC(C)N(C)S(=O)(=O)N[C@H]1CCCCNC1=O	40528053	YUYVCWXBHJBQRN-VIFPVBQESA-N	263.363	-0.170	0	40	CBAB	
Cn1nccc1C(=O)NCCn1nc2ccccn2c1=O	65403825	OHTBWVKKRZWGEQ-UHFFFAOYSA-N	286.295	-0.341	0	40	CBAB	
CC(C)N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O	67896204	DMZGVKHYBDGLFK-ZETCQYMHSA-N	259.237	-0.873	0	40	CBAB	biogenic,in-vitro
C[C@@H]1C[C@@H]1C(=O)N1CCN(CCS(C)(=O)=O)CC1	72256517	HDJSWBMUHACJNJ-MNOVXSKESA-N	274.386	-0.169	0	40	CBAB	
CCn1ncc(S(=O)(=O)CCN2CCNCC2)c1C	96524247	CCBZVXKFJYRQCA-UHFFFAOYSA-N	286.401	-0.110	0	40	CBAB	
O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NC[C@H]1CCCO1	101942134	WTXGQSXRJUJEMT-NMUGVGKYSA-N	267.281	-0.064	0	40	CBAB	
O=C(O)C12C3[C@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C1(O)O	103108058	YVIKTMIRJRIHIN-BMISHAHNSA-N	273.082	-0.363	0	40	CBAB	
Cn1cccc1C(=O)N1CCO[C@@](C)(C(N)=O)C1	205691098	CERDYHUDRBXGTB-GFCCVEGCSA-N	251.286	-0.259	0	40	CBAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)c3cnn(C)c3)C[C@@H]21	257216882	CWMBBKZCLKIRNM-WDEREUQCSA-N	278.312	-0.508	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2ccc(C)nc2)[C@H](C(N)=O)C1	257227336	FOVDTKILJPCZQX-LBPRGKRZSA-N	290.323	-0.452	0	40	CBAB	
COC(=O)CN1[C@@H]2C[C@H](O)C[C@H]1C[C@H](C(=O)OC)C2	263584229	NFNRIFFHIZTOMV-DTIDVZRVSA-N	271.313	-0.064	0	40	CBAB	
O=S1(=O)[C@H]2C[C@@H]3CNC[C@@]2(CN1Cc1ccncc1)O3	306142810	XKOQZRFTCBHKNY-AGIUHOORSA-N	295.364	-0.274	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@@H](Oc2ccnc(C)n2)C1	585147106	IDGDJISLQPPVSD-LLVKDONJSA-N	278.312	-0.099	0	40	CBAB	
CNc1ncccc1CN1[C@@H](C)[C@H](O)[C@H](O)[C@H]1CO	585294460	FXQPVHREALRSGP-ZDDJMSTPSA-N	267.329	-0.590	0	40	CBAB	
NC(=O)CN1CCO[C@@H](C(=O)N2CCCCC2)C1	1888834672	CDGFRMIWLMSOLL-SNVBAGLBSA-N	255.318	-0.815	0	40	CBAB	
Cc1ncn(CC(=O)N=c2[nH]onc2C)c(=O)c1C	1888918300	XXIOTFBUTVSAMW-UHFFFAOYSA-N	263.257	-0.388	0	40	CBAB	
O=C1[C@@H]2[C@@H](O)CS(=O)(=O)[C@H]2C(=O)N1Cc1ccccc1	1888959350	WXBMTRAOFNCJMW-HBNTYKKESA-N	295.316	-0.671	0	40	CBAB	
COC(=O)C1OCC2(CO1)COC(C(=O)OC)OC2	1679356	KVTIIRWSQVXMGO-UHFFFAOYSA-N	276.241	-0.935	0	40	CBAB	
C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	3014490	ALZVPLKYDKJKQU-XCBNKYQSSA-N	252.270	-0.149	0	40	CBAB	endogenous,in-man
O=C(O)C1=C(CO)O[C@@]2(O)c3ccccc3C(=O)[C@@]12O	4026728	LCIVSOVUGDIACQ-STQMWFEESA-N	278.216	-0.880	0	40	CBAB	biogenic
CNC(=O)N(C)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C	12810435	DXGLBBDPHDFVEU-UHFFFAOYSA-N	291.267	-0.967	0	40	CBAB	
CCOC(=O)NCCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	17299782	XKRQONSZUVVSLH-UHFFFAOYSA-N	295.299	-0.751	0	40	CBAB	
CN(C)c1nc(N)nc(COC(=O)[C@@H]2CCCO2)n1	24978528	GEMSOIINHJSILI-ZETCQYMHSA-N	267.289	-0.258	0	40	CBAB	
CNC(=O)CN(C)S(=O)(=O)c1ccc(C)c(C(N)=O)c1	26759106	KDUZFYZKYMKFMJ-UHFFFAOYSA-N	299.352	-0.540	0	40	CBAB	
CC1CCN(CCNC(=O)[C@@H]2C[C@H](O)CN2)CC1	40772626	BRVNFWKFGGCHJQ-RYUDHWBXSA-N	255.362	-0.443	0	40	CBAB	
O=C(Cn1cccn1)N[C@]1(C(=O)O)CCSC1	43508648	LCQWZTHCUINIQW-SNVBAGLBSA-N	255.299	-0.040	0	40	CBAB	
O=C(Cn1cnnn1)NC[C@@H]1CCN(C2CC2)C1	44934324	JJUIERYNTNDLEH-VIFPVBQESA-N	250.306	-0.726	0	40	CBAB	
NC(=O)NC[C@H]1CCCN(C[C@H](O)Cn2cccn2)C1	48275636	ZCGIZIWFHCCOKC-NEPJUHHUSA-N	281.360	-0.376	0	40	CBAB	
COc1ccc(S(=O)(=O)NC[C@@H](O)CO)cc1OC	90281347	MREUODYZIUROKC-MRVPVSSYSA-N	291.325	-0.665	0	40	CBAB	
CN(C)CCN1C[C@@H]2OCCN(Cc3cnn(C)c3)[C@@H]2C1	96248762	FUBQFVYSLDCUMX-CABCVRRESA-N	293.415	-0.133	0	40	CBAB	
Cc1cc(C)nc(N2CC[C@@]3(C2)NC(=O)NC3=O)n1	677507172	WFFPZSGJCOWOPX-LBPRGKRZSA-N	261.285	-0.118	0	40	CBAB	
COC[C@H]1CCCN1C[C@@H]1OC[C@H](N(C)C)[C@H]1O	1534640208	TVVXNKFDJXCUSD-MROQNXINSA-N	258.362	-0.213	0	40	CBAB	
N[C@H](CCCC[C@@H](C(=O)O)P(=O)(O)O)C(=O)O	2139784	MBNZSMCURPDTOH-RITPCOANSA-N	269.190	-0.410	0	40	CBAB	biogenic
CCNC(=O)C(=O)NCC(=O)NCCc1ccc(F)cc1	8746134	IFRIZFSZCUQJOL-UHFFFAOYSA-N	295.314	-0.263	0	40	CBAB	
O=C(O)c1sccc1S(=O)(=O)NN1CCOCC1	15424124	LSKDOHHPHVPXFF-UHFFFAOYSA-N	292.338	-0.028	0	40	CBAB	
CCNC(=O)OCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O	17021779	IJCAGDIRHKOUNF-JXUBOQSCSA-N	282.296	-0.105	0	40	CBAB	
O=C(Cn1cccnc1=O)N[C@@H]1CCCCNC1=O	40522103	GNEJMRDUAHLWLZ-SECBINFHSA-N	264.285	-0.972	0	40	CBAB	
CNC(=O)CN1CCC(NC(=O)c2cc(C)no2)CC1	46449120	CDMOWIIEPAVIRE-UHFFFAOYSA-N	280.328	-0.077	0	40	CBAB	
CC(C)N(C)S(=O)(=O)N[C@@H](C)C(=O)N(C)C	58312742	ITBJVCWAHIWZGJ-QMMMGPOBSA-N	251.352	-0.362	0	40	CBAB	
CN(C)C[C@H]1CN(C[C@H](O)Cn2cccn2)CCO1	69818957	QDCIDFUHXQSVKE-STQMWFEESA-N	268.361	-0.494	0	40	CBAB	
Cn1c(CNC(=O)Nc2ccncc2)cc(=O)n(C)c1=O	72306167	PDHYASJQHDCMPA-UHFFFAOYSA-N	289.295	-0.199	0	40	CBAB	
C[C@]1(C(N)=O)CN(C(=O)c2cncs2)CCO1	72368400	XODRESUCQKIPJQ-SNVBAGLBSA-N	255.299	-0.141	0	40	CBAB	
O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1COc2ccccc21	75093059	FCFPOSGZRULQDP-MRVPVSSYSA-N	260.253	-0.110	0	40	CBAB	
CNC(=O)C(=O)NC[C@@H](O)c1ccc2c(c1)CCN2C	96362825	PHBGYLAZEMRTJW-GFCCVEGCSA-N	277.324	-0.426	0	40	CBAB	
COC[C@]1(CC(N)=O)CCCN1CC(=O)N(C)C	585276982	TVEJVUDDDPERKZ-GFCCVEGCSA-N	257.334	-0.569	0	40	CBAB	
Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C]1O	1560407576	SMHXNZCRPKLNIV-AZTOOPQRSA-N	265.249	-0.710	0	40	CBAB	
CCNC(=O)c1ncn2c1CC[C@H](C(=O)NCCOC)C2	2055718004	TTZMOGYHZMPJIG-JTQLQIEISA-N	294.355	-0.042	0	40	CBAB	
CCn1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C	416325	MBHGYHPPEHAFFM-UHFFFAOYSA-N	297.340	-0.969	0	40	CBAB	
O=CN[C@]12C(=O)NC(=O)[C@@]1(C(=O)O)C21CCCCC1	1638549	FVSJLNMNGGWTOQ-NEPJUHHUSA-N	266.253	-0.837	0	40	CBAB	
O=C1CN(C[C@@H](O)COc2ccccc2)CCN1	3305606	VKLRVTPATLUBNA-LLVKDONJSA-N	250.298	-0.142	0	40	CBAB	
C[C@H](Sc1nc2c(=O)n(C)c(=O)n(C)c2n1C)C(=O)O	8716901	VSIDCPHTQCMSRV-YFKPBYRVSA-N	298.324	-0.464	0	40	CBAB	
COc1nc(OC)nc(N2CCN(CCO)CC2)n1	38518574	YOBKGNUAFDJHDH-UHFFFAOYSA-N	269.305	-0.997	0	40	CBAB	
COCCNC(=O)NC1CCN(S(C)(=O)=O)CC1	42842528	FXDBSYUBSYHBQM-UHFFFAOYSA-N	279.362	-0.644	0	40	CBAB	
O=C(NC1CCC(O)CC1)N[C@@H]1CCS(=O)(=O)C1	47633277	YQFBSTGUILNMRJ-HWOCKDDLSA-N	276.358	-0.224	0	40	CBAB	
CS(=O)(=O)N1CCN(C(=O)NCC(F)(F)F)CC1	49337801	DFMNWCVBSFRKPN-UHFFFAOYSA-N	289.279	-0.165	0	40	CBAB	
C[C@H](C(=O)O)N1CCN([C@H](C)C(=O)NC2CC2)CC1	50878002	RRLDWBNNFGMAIZ-NXEZZACHSA-N	269.345	-0.256	0	40	CBAB	
CN[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1	53202922	GNMGYWPYMVOWQA-SECBINFHSA-N	258.347	-0.207	0	40	CBAB	
O=C(CN1CCN(CCO)CC1)NC(C1CC1)C1CC1	69655588	KXNFMJFKFZFEMV-UHFFFAOYSA-N	281.400	-0.099	0	40	CBAB	
CN(C)C(=O)[C@]1(C)CN(C(=O)c2ccn(C)n2)CCO1	72355283	IBBHUAWWMPEQSJ-ZDUSSCGKSA-N	280.328	-0.261	0	40	CBAB	
CC(C)NC(=O)[C@H]1CCS(=O)(=O)[C@@H]2CNC[C@H]12	96250954	MWMAYIZWAKZLAH-IVZWLZJFSA-N	260.359	-0.466	0	40	CBAB	
CCNC(NCC)=C1C(=O)N(C)C(=O)N(C)C1=O	102313312	HKPPJFDDCFTHBI-UHFFFAOYSA-N	254.290	-0.533	0	40	CBAB	
CN1CCO[C@H](CNC[C@@H](O)Cn2cccn2)C1	106908918	APPJOSCNLHLPQA-VXGBXAGGSA-N	254.334	-0.836	0	40	CBAB	
O=C(c1ccccc1)N(CCO)[C@H]1CS(=O)(=O)C[C@@H]1O	217343077	YLFHKKWKOQEICM-RYUDHWBXSA-N	299.348	-0.721	0	40	CBAB	
CCN1CCN(c2ncc(C(=O)O)c(=O)[nH]2)CC1	217673531	BRVQKWCCVBCXSC-UHFFFAOYSA-N	252.274	-0.390	0	40	CBAB	
C[C@@H]1CNC(C(C2=NC[C@@H](C)N2)C2=NC[C@@H](C)N2)=N1	226642669	JZMBRHQYWRTVLL-IWSPIJDZSA-N	262.361	-0.227	0	40	CBAB	
CC(=O)N1CCN(Cc2ccncc2)C[C@H](C(N)=O)C1	257238917	HNCJESDGXCQYDH-ZDUSSCGKSA-N	276.340	-0.153	0	40	CBAB	
CN1CCN(C(=O)CC2(O)CCCCC2)C[C@@H](C(N)=O)C1	257326341	WWVYWLPZTDXMER-LBPRGKRZSA-N	297.399	-0.053	0	40	CBAB	
CN(C)C(=O)CN1CC(F)(F)C[C@@]2(CCNC2=O)C1	585093366	RNMWFKXUAZZTKV-NSHDSACASA-N	275.299	-0.078	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cn[nH]c2)[C@@H]1O	585287323	XNICKIVRFGDTQY-BBBLOLIVSA-N	255.274	-0.744	0	40	CBAB	
Cc1cccc(-n2nnc3c(=O)n(CC(N)=O)cnc32)c1	5056904	SEIOYQLKFKYQPN-UHFFFAOYSA-N	284.279	-0.229	0	40	CBAB	
CC(=O)N[C@H]1[C@@H](Oc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O	6158741	ZUJDLWWYFIZERS-MRTXSQPYSA-N	297.307	-0.991	0	40	CBAB	
CCOC(=O)Cc1nc2c(O)[nH]c(N)nc-2nc1=O	17299741	WIRZDQXKDYQIEU-UHFFFAOYSA-N	265.229	-0.942	0	40	CBAB	
O=C(O)C[C@H]1CNC(N2CCSCC2)=NC1=O	40175469	IVMVETYBVGQUEU-ZETCQYMHSA-N	257.315	-0.388	0	40	CBAB	
C[C@@H](C(=O)NC(N)=O)N1CCN(c2ncccn2)CC1	57449212	QMAKQSUMRLEXEU-VIFPVBQESA-N	278.316	-0.818	0	40	CBAB	
COCCOCC(=O)N[C@H](C)C(=O)N1CCSCC1	71857472	DIICAKLFRMGUOX-SNVBAGLBSA-N	290.385	-0.271	0	40	CBAB	
CCCn1c2c(c(=O)[nH]c1=O)[C@@H](C(=O)O)CC(=O)N2	100435006	FEVWJEHJSWMBMD-YFKPBYRVSA-N	267.241	-0.543	0	40	CBAB	
O=C1C[C@H](N(C(=O)C[C@H]2CCCO2)C2CC2)C(=O)N1	104110885	ZGWCKHCLHSOQBU-ZJUUUORDSA-N	266.297	-0.038	0	40	CBAB	
O=C1[C@H]2[C@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccc(O)cc1	105314862	RUZJHGZWQGZKNT-DZDPUUJWSA-N	289.287	-0.131	0	40	CBAB	
CS(=O)(=O)N1Cc2cncn2[C@H](CNC(=O)C2CC2)C1	247515648	JTJHFBCUSLRCNS-LLVKDONJSA-N	298.368	-0.274	0	40	CBAB	
Cn1ccnc1N1CCN(C(=O)N2CCOCC2)CC1	328882701	MWYAUCSTGLMTQL-UHFFFAOYSA-N	279.344	-0.006	0	40	CBAB	
CCc1nnc(NC(=O)N[C@H]2C=CS(=O)(=O)C2)s1	575421278	HRDJQBIOWZFJCL-LURJTMIESA-N	288.354	0.533	0	40	CBAB	
NC(=O)C1(O)CN(C(=O)OCc2ccccc2)C1	575441145	HJVMBXLKLVMLDI-UHFFFAOYSA-N	250.254	-0.145	0	40	CBAB	
CN1C[C@H](CO)CC12CN(Cc1cnn(C)c1)C2	585093848	JMDSLGCZLRXWNK-LLVKDONJSA-N	250.346	-0.082	0	40	CBAB	
CCOC(=O)CNC(=O)[C@H]1CSC(C)(C)N1C=O	5351201	ZPOMLYUCVMBSQO-MRVPVSSYSA-N	274.342	-0.024	0	40	CBAB	
CC[C@@H](C)NC(=O)CN1CCN([C@H](C)C(=O)O)CC1	51659446	MYLRDEWZDCUIEC-GHMZBOCLSA-N	271.361	-0.008	0	40	CBAB	
CCOC(=O)CSCc1cc(=O)n(C)c(=O)n1C	58357376	ZLXLWCPRKVZSSR-UHFFFAOYSA-N	272.326	-0.120	0	40	CBAB	
CCc1cn(C[C@@H](C(=O)O)N(C)C)c(=O)[nH]c1=O	67895984	ZVQZLCDIXIADDA-QMMMGPOBSA-N	255.274	-0.886	0	40	CBAB	biogenic,in-vitro
O=C1CCSCCC(=O)N(CCO)CCCN1	68604664	QJUYPLNHRZTQLP-UHFFFAOYSA-N	260.359	-0.159	0	40	CBAB	
COC[C@](C)(O)CNC(=O)C(=O)NCc1ccc(F)cc1	70643992	DSTDDURLVWEGLG-CQSZACIVSA-N	298.314	-0.045	0	40	CBAB	
Cn1cc(S(=O)(=O)N[C@@H]2CCCNC2)cc1C(N)=O	71397330	YHXVLQZIEIWIOP-MRVPVSSYSA-N	286.357	-0.846	0	40	CBAB	
Cc1cn2c(n1)CC[C@@H](NC(=O)CNS(C)(=O)=O)C2	72279188	GCMHASLMLWZGDR-SECBINFHSA-N	286.357	-0.828	0	40	CBAB	
CC(C)(O)C(C)(C)OB(O)c1cccc(CC(N)=O)c1	169980645	VPCFFZZBOSQRIL-UHFFFAOYSA-N	279.145	-0.032	0	40	CBAB	
C[C@H](O)[C@@H](NCc1cnc(N(C)C)nc1)C(=O)O	218766699	FZCJTURXPYUGAL-IONNQARKSA-N	254.290	-0.534	0	40	CBAB	
CC(=O)N[C@H]1CCN(CC(=O)N2CCCCC2)CC[C@@H]1O	257224068	FAEOBXNRBRJPKB-KBPBESRZSA-N	297.399	-0.040	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN(Cc2cnc(OC)nc2)C1	257268139	MKKCLUWSWYAGHU-LBPRGKRZSA-N	293.371	-0.405	0	40	CBAB	
CN(CCC(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O)Cc1cccnc1	257279865	OIMOZPBEMBBPBD-UMVBOHGHSA-N	293.367	-0.096	0	40	CBAB	
CN(C)c1ncc2c(n1)CN(S(C)(=O)=O)CCN2	306143211	XWLQCQYSTIVDNT-UHFFFAOYSA-N	271.346	-0.270	0	40	CBAB	
CS(=O)(=O)N1CCO[C@H]2CN(C(=O)C3(F)CC3)C[C@H]21	1565544528	KDVJETPLAYTSIL-BDAKNGLRSA-N	292.332	-0.640	0	40	CBAB	
CC1(C)NC(=O)N(CC(=O)NCC(F)(F)F)C1=O	9739583	QQJPYLBDIZFHLZ-UHFFFAOYSA-N	267.207	-0.005	0	40	CBAB	
C[C@H]1CCC[C@@H]1OC[C@H](O)CN(CCO)CCO	10434851	LGOCJTZJSNPYME-XQQFMLRXSA-N	261.362	-0.161	0	40	CBAB	
Cc1nn(C)cc1NC(=O)CN1CCNC(=O)C1(C)C	19658850	XHNYGWRKOQNDLQ-UHFFFAOYSA-N	279.344	-0.123	0	40	CBAB	
CC(C)[C@H](N)C(=O)N1CCN(C(=O)N(C)C)CC1	37819376	BMUPKNRHQBSTAK-JTQLQIEISA-N	256.350	-0.205	0	40	CBAB	
CNCCCNC(=O)C(=O)Nc1n[nH]c2ncccc12	40268572	QOOULJDNVZCENA-UHFFFAOYSA-N	276.300	-0.378	0	40	CBAB	
Cn1nc2c(cc1=O)CN(CCn1cncn1)CC2	72302339	SAKPXWBUMIEWGD-UHFFFAOYSA-N	260.301	-0.570	0	40	CBAB	
CCc1cc(=O)[nH]c(N2CCN(S(C)(=O)=O)CC2)n1	72373468	KUFSQPYIWROVGV-UHFFFAOYSA-N	286.357	-0.586	0	40	CBAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1cnccn1	75093366	GBSHIYNZBSSLGW-VHSXEESVSA-N	299.352	-0.066	0	40	CBAB	
CC(=O)c1cn(C[C@@H]2CCCO2)c(=O)n(C)c1=O	89368535	PFGMWJFWARHLJH-VIFPVBQESA-N	252.270	-0.071	0	40	CBAB	
O=c1[nH]cc(S(=O)(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)c(=O)[nH]1	96295189	SUHHURMWVNVDQO-XLPZGREQSA-N	285.325	-0.470	0	40	CBAB	
COCCNC(=O)Cn1nc2c(cc1=O)CCCC2	96344449	JTLTWUXSESDKJG-UHFFFAOYSA-N	265.313	-0.115	0	40	CBAB	
O=C1[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1CCNCCO	100640165	XDWKVGTWSHBCSO-GWOFURMSSA-N	250.298	-0.625	0	40	CBAB	
NS(=O)(=O)c1ccc(CNC(=O)/C=C\C(=O)O)cc1	104147334	CCHMVNLKSDXQAV-WAYWQWQTSA-N	284.293	-0.409	0	40	CBAB	
Cc1oncc1C(=O)N1CC(N2C(=O)CCC2=O)C1	217716915	MJHFLCLPFNFMCQ-UHFFFAOYSA-N	263.253	-0.044	0	40	CBAB	
COC(CNC(=O)[C@H]1CCc2nn(C)c(=O)cc2C1)OC	225740980	JSKDNOHJPXGJFC-VIFPVBQESA-N	295.339	-0.380	0	40	CBAB	
CN(C)S(=O)(=O)N1C[C@@H](O)[C@H](Oc2ccccc2)C1	257286100	PKGROSZNUGBIDO-VXGBXAGGSA-N	286.353	-0.083	0	40	CBAB	
Cc1nccnc1N1CCN(C(=O)c2cnn[nH]2)CC1	407974829	OONXTEDWKAPOQP-UHFFFAOYSA-N	273.300	-0.134	0	40	CBAB	
O=C(O)c1ccc(NN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	575421536	QZWWFRSVSRLUPX-ZJUUUORDSA-N	286.309	-0.541	0	40	CBAB	
CCSc1nnc2c(=O)n(C)c(=O)n(C)c2n1	4721350	YMBKKPUNJHIQOY-UHFFFAOYSA-N	253.287	-0.466	0	40	CBAB	
Cn1c(=O)c2c(ncn2C[C@@H]2CCCO2)n(C)c1=O	6929293	MRWMIRLVYKBMSE-QMMMGPOBSA-N	264.285	-0.387	0	40	CBAB	
C[C@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)NC(N)=O	8503990	GPMTZPHGVDTQQU-BYPYZUCNSA-N	271.302	-0.418	0	40	CBAB	
NC(=O)NC(=O)CN1CCN(C(=O)c2ccoc2)CC1	27467699	YDPQHICCXCPQSB-UHFFFAOYSA-N	280.284	-0.768	0	40	CBAB	
C[C@@H](CNC(=O)c1ccc[nH]c1=O)N1CCOCC1	29960816	XXPIKEDHNURVKA-JTQLQIEISA-N	265.313	-0.175	0	40	CBAB	
CC[C@H](C)NC(=O)CN1CCN([C@@H](C)C(=O)O)CC1	51659445	MYLRDEWZDCUIEC-QWRGUYRKSA-N	271.361	-0.008	0	40	CBAB	
Cc1cc(CN2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)on1	65437622	JVOBGBVKRITXCI-GFCCVEGCSA-N	292.339	-0.094	0	40	CBAB	
O=C(CCN1CC(n2cccn2)C1)N1CCOCC1	71879031	GLJJQBQSNYUCBP-UHFFFAOYSA-N	264.329	-0.011	0	40	CBAB	
CN1CCO[C@H](CNC[C@H](O)Cn2cccn2)C1	72267874	APPJOSCNLHLPQA-NWDGAFQWSA-N	254.334	-0.836	0	40	CBAB	
Cc1cccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2O)c1	95450345	LXTYNTRIBRUQDS-MNOVXSKESA-N	290.362	-0.073	0	40	CBAB	
O=C1NC[C@H]2CN(c3ccc(F)cn3)CCN2C1=O	225821965	TXCIUZHLSJBRST-VIFPVBQESA-N	264.260	-0.632	0	40	CBAB	
CC(C)CCNC(=O)CN(C)S(=O)(=O)N(C)C	225963256	SFUCKDSXAOVZAK-UHFFFAOYSA-N	265.379	-0.113	0	40	CBAB	
CO[C@@H]1CCC[C@@H](NC(=O)CN2CCOCC2)[C@H]1O	257250357	JMFHQTZJAKJJQS-NQBHXWOUSA-N	272.345	-0.637	0	40	CBAB	
Cc1cnc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)cn1	257258881	KVWYVIKMSZBJKO-SNVBAGLBSA-N	277.328	-0.726	0	40	CBAB	
C[C@@H](CO)NC(=O)CSc1ncnc2nc[nH]c12	6521312	PERFNMYPHCAQHF-LURJTMIESA-N	267.314	-0.058	0	40	CBAB	
Nc1nc(N)nc(SCC(=O)N2CCCC2)n1	6586547	YRMPNVHBIVYTQS-UHFFFAOYSA-N	254.319	-0.250	0	40	CBAB	
Cc1cccc(OCC(=O)NC(C(N)=O)C(N)=O)c1C	24928244	PCLXAMBFHRZCLI-UHFFFAOYSA-N	279.296	-0.862	0	40	CBAB	
Cn1cc(C(=O)N2CCN(S(=O)(=O)C3CC3)CC2)nn1	44457332	ULKXXBQVJNIVHY-UHFFFAOYSA-N	299.356	-0.935	0	40	CBAB	
NC(=O)c1ccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)cc1	44719730	OTOZMTGGLMCHKC-SECBINFHSA-N	296.348	-0.050	0	40	CBAB	
C[C@@H](CNC(=O)Cn1cccn1)N1CCOCC1	48265507	FLXLCECCGBWWQT-NSHDSACASA-N	252.318	-0.280	0	40	CBAB	
Cc1ccc(C(=O)NCCCNS(C)(=O)=O)c(=O)[nH]1	75119452	XAVOPTFZQKBYLO-UHFFFAOYSA-N	287.341	-0.648	0	40	CBAB	
O=C(O)c1csc(CNC(=O)[C@H]2COCCO2)n1	90932555	ATBAKAWQGRTKCY-SSDOTTSWSA-N	272.282	-0.127	0	40	CBAB	
CN1C[C@]2(COCCN(Cc3cnn(C)c3)C2)OCC1=O	96241187	XQGSRJGOYNEPGE-AWEZNQCLSA-N	294.355	-0.520	0	40	CBAB	
CN(C)C[C@@]1(O)CCN(C(=O)[C@@H]2CCCN(C)C2)C1	257246452	IUEUEUMEZGRCCJ-OCCSQVGLSA-N	269.389	-0.147	0	40	CBAB	
CO[C@@H]1CCCC[C@@H](N(C)C(=O)CNC(C)=O)[C@H]1O	257327307	XAWUQYWCOMELLX-NQBHXWOUSA-N	272.345	-0.101	0	40	CBAB	
CN1CC[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O	1565548521	ZQDPCWALECMFNC-LVEVGFFFSA-N	264.325	-0.185	0	40	CBAB	
CC1=C[C@@H]2[C@H]3C(=O)NC(=O)[C@@H]3[C@H]1[C@H]1[C@H]3C(=O)NC(=O)[C@@H]3[C@H]12	5757770	IEZVWHNIFVARLN-IDPDXULQSA-N	286.287	-0.784	0	40	CBAB	
CCCNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	13582038	SHYRMNSUGZCTQU-UHFFFAOYSA-N	283.309	-0.095	0	40	CBAB	
C[C@H]1CC(=O)N=C(SCC(=O)N2CCN(C)CC2)N1	19141977	WLFUTHRONLBOQI-VIFPVBQESA-N	284.385	-0.242	0	40	CBAB	
CC(C)N1C[C@@H](CNC(=O)Nc2nnn[nH]2)CC1=O	23380309	JIXMFCVBIATXRC-SSDOTTSWSA-N	267.293	-0.422	0	40	CBAB	
CN(Cc1cnn(C)c1)C(=O)C1=NN(C)C(=O)CC1	25048582	NHKCQWQRGXHXQL-UHFFFAOYSA-N	263.301	-0.013	0	40	CBAB	
NC(=O)c1ncn2c(=O)n(Cc3ccccc3)nnc12	34438316	LNPSWLFCAODLDZ-UHFFFAOYSA-N	270.252	-0.567	0	40	CBAB	
O=C(NC[C@@H]1CCCO1)c1[nH]nc2c1CNCC2	34789321	UMBICEMHAGBOOJ-QMMMGPOBSA-N	250.302	-0.036	0	40	CBAB	
CN(C(=O)c1ccc(=O)[nH]n1)[C@H]1CCS(=O)(=O)C1	40467431	MWWGIGDWOJFPSB-ZETCQYMHSA-N	271.298	-0.971	0	40	CBAB	
CN(CC(N)=O)C(=O)Cn1nc(-c2ccccc2)oc1=O	46979797	JVCHZASMBJKQSC-UHFFFAOYSA-N	290.279	-0.553	0	40	CBAB	
Cn1cc(C(=O)O)c(S(=O)(=O)N2CCCC2)n1	65240380	AYFWCTIYHVCWOZ-UHFFFAOYSA-N	259.287	-0.097	0	40	CBAB	
Cn1nc(C(=O)N2CCC[C@H](n3cncn3)C2)ccc1=O	72272347	ABOCUHUTNOZSMM-JTQLQIEISA-N	288.311	-0.151	0	40	CBAB	
Cc1ccnc(C2CN(S(=O)(=O)N3CCOCC3)C2)n1	72385316	KUKLSJCKHTYDAT-UHFFFAOYSA-N	298.368	-0.239	0	40	CBAB	
NC(=O)C1(NC(=O)[C@@H]2COCCO2)CCCCC1	77642057	BELSEHPOZUNWJP-VIFPVBQESA-N	256.302	-0.294	0	40	CBAB	
C[C@@H]1CN(C(=O)CN2CCC(=O)NC2=O)C[C@H]1N(C)C	95961649	JVAWFXOAKSFCPY-NXEZZACHSA-N	282.344	-0.663	0	40	CBAB	
CCN1CCO[C@@H]2CN(C(=O)CN(C)C)C[C@@H]2C1	96205899	CNGBHLIBMATYKO-NWDGAFQWSA-N	255.362	-0.273	0	40	CBAB	
COCc1cc(=O)nc(N2CC[C@@H](C(=O)O)C2)[nH]1	96516730	ITFZOYCFKHCQSE-SSDOTTSWSA-N	253.258	-0.173	0	40	CBAB	
CN(C)S(=O)(=O)N[C@H](CO)C[C@H](O)C(C)(C)C	225453061	STVGQQPYPPOXNY-IUCAKERBSA-N	268.379	-0.460	0	40	CBAB	
O=C(NCCN1C(=O)COC1=O)c1cscn1	575617585	XNNXZDGWJKIARF-UHFFFAOYSA-N	255.255	-0.148	0	40	CBAB	
O=C(O)COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO	2060999662	BAJGQMXTKJPLAH-JTQLQIEISA-N	297.263	-0.960	0	40	CBAB	
O=C(O)C(=O)N1CCN(C(=O)c2ccco2)CC1	20181843	ZUULCZZXYPSYOX-UHFFFAOYSA-N	252.226	-0.351	0	40	CBAB	
CC(C)(C)c1nnc(N2CCOCC2)n(N)c1=O	26443695	NTZCXMAAEVKZSJ-UHFFFAOYSA-N	253.306	-0.514	0	40	CBAB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCSCC1	44954957	MJDZOJFTXRRATH-UHFFFAOYSA-N	255.299	-0.888	0	40	CBAB	
C[C@H](CN1CCOCC1)NC(=O)CCn1cncn1	46884823	UBIQRVYEBRCBKQ-LLVKDONJSA-N	267.333	-0.495	0	40	CBAB	
CCc1nnnn1CC(=O)NC1CCN(C(C)=O)CC1	49423040	GPAGVIUGKPRUOK-UHFFFAOYSA-N	280.332	-0.637	0	40	CBAB	
Cc1nnc2n1CCN(CC(=O)N1CCO[C@H](C)C1)C2	69632833	JAEXYSPEQRKXHX-SNVBAGLBSA-N	279.344	-0.351	0	40	CBAB	
O=C1CNC(=O)N1CCN1CC[C@@H](CN2CCOCC2)C1	95401499	YZHDZKDPWSAPKB-GFCCVEGCSA-N	296.371	-0.808	0	40	CBAB	
CN(C)S(=O)(=O)N(C)CC(=O)NC[C@H]1CCCO1	260828249	NESNGMHZVKZVRY-SECBINFHSA-N	279.362	-0.980	0	40	CBAB	
CC(C)NC(=O)N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O	514289696	YLWLOAUHEUQMPD-SDDRHHMPSA-N	287.360	-0.846	0	40	CBAB	biogenic,in-vitro
CCOC(=O)CN1C(=O)CSc2nc(C)cc(=O)n21	1407738	IFXNNCJXJQGHES-UHFFFAOYSA-N	283.309	-0.315	0	40	CBAB	
CN(C)C(=S)N1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O	1732111	YYPBHKYICPGEFO-KVFPUHGPSA-N	254.311	-0.005	0	40	CBAB	
CCOC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2n(C)c1=O	26423220	PRQOFTUZHZHCNS-UHFFFAOYSA-N	293.279	-0.887	0	40	CBAB	
N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)C(Cl)(Cl)Cl	36107773	RNOCOHMWSWVQFQ-DMTCNVIQSA-N	295.575	-0.403	0	40	CBAB	
COCCNC(=O)C(=O)Nc1cccnc1OC	48708936	BWSVUZXHBPHUOV-UHFFFAOYSA-N	253.258	-0.209	0	40	CBAB	
C[C@]12CN(C(=O)CN)C[C@H]1NC(=O)c1ccccc1C2=O	72395028	RRLCNHFCKADMBG-ABAIWWIYSA-N	287.319	-0.212	0	40	CBAB	
Cc1cc2ncc(C(=O)NC[C@](C)(O)C(=O)O)c(C)n2n1	90275519	JYJYTMWCZKQRTR-ZDUSSCGKSA-N	292.295	-0.088	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(N)C(=O)O	242575095	NSDLNZPQGPWIEN-FXPVBKGRSA-N	255.295	-0.021	0	40	CBAB	
Cc1cccnc1CN1[C@@H](C)[C@H](O)[C@H](O)[C@H]1CO	585294958	LTUHBTPHVXBAKH-ZBAXXZLZSA-N	252.314	-0.323	0	40	CBAB	
CO[C@H]1[C@H](CO)O[C@H](n2cnc3c(=S)[nH]cnc32)[C@@H]1O	4963087	AOZLMQFOLODHRC-YRCUVVFSSA-N	298.324	-0.246	0	40	CBAB	
CN(C)c1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)C[C@H]1O	4963105	LNYKKRFEGRMIGR-AMXGMDGSSA-N	294.315	-0.885	0	40	CBAB	
Cc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)nc1N1CCCC1	5496581	RIUXMWGRUNVQMN-SDDRHHMPSA-N	295.339	-0.207	0	40	CBAB	
NC(=O)CSc1ccnc(SCC(N)=O)n1	12139036	UMLBYVZRUTUHFU-UHFFFAOYSA-N	258.328	-0.369	0	40	CBAB	
CONC(=O)C1CCN(c2ccc3nnnn3n2)CC1	12973174	CYPXSFAVHWEXDS-UHFFFAOYSA-N	277.288	-0.587	0	40	CBAB	
O=C1CN(S(=O)(=O)c2ccc(C(=O)O)cc2)CCN1	12997574	BVGLYPTVNBRDFI-UHFFFAOYSA-N	284.293	-0.495	0	40	CBAB	
CC(=O)c1c[nH]c(C(=O)OCC(=O)N2CCNC2=O)c1	13008033	JUWAQEZNHVTPLA-UHFFFAOYSA-N	279.252	-0.074	0	40	CBAB	
Cc1ccc(C2=NN[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)S2)cc1	13151371	OKAFFSMYYKLSPP-KQXIARHKSA-N	298.364	-0.606	0	40	CBAB	
COC(=O)[C@@H]1C[C@H](O)CN1C[C@@H](O)C(F)(F)F	13398232	OFCMVPOHBJFJAO-LYFYHCNISA-N	257.208	-0.482	0	40	CBAB	
Cc1cc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)[nH]n1	48609349	WGMDVPCRJXCDCF-UHFFFAOYSA-N	277.284	-0.468	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CC[C@H](C(=O)O)C2)c1	62132754	WUVKUSHXTUGOCB-ZETCQYMHSA-N	259.287	-0.485	0	40	CBAB	
O[C@]1(CNCc2cn3c(n2)SCC3)CCNC1	77392769	OUDVSQISGINIMB-LLVKDONJSA-N	254.359	-0.197	0	40	CBAB	
O=C1O[C@H]2C[C@H]1N(C(=O)Cn1cnc3ccccc3c1=O)C2	101452833	HQCAPJJVLYHJJJ-JOYOIKCWSA-N	299.286	-0.077	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)c2ccn(C)n2)Cc2ccnn21	248109540	GTQIMUYBEYYXEI-NSHDSACASA-N	288.311	-0.440	0	40	CBAB	
CNC(=O)CN1CCC[C@@](O)(CCC(=O)N(C)C)C1	585277371	VQZUVYONSVAMEO-CYBMUJFWSA-N	271.361	-0.572	0	40	CBAB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O	874516	LYBZUTGQYQWJQH-IMTBSYHQSA-N	277.273	-0.062	0	40	CBAB	
OC[C@@H](O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O	4011934	KAUCUKASFLXURN-SAVGLBRCSA-N	260.286	-0.499	0	40	CBAB	
O[C@H](CNCCN1CCNCC1)COc1ccccc1	20130719	HYMVRSMWJNVLAP-CQSZACIVSA-N	279.384	-0.079	0	40	CBAB	
CCOCCCNC(=O)CN(C)S(C)(=O)=O	22606630	JPFXQLRSQQOEDP-UHFFFAOYSA-N	252.336	-0.579	0	40	CBAB	
Nc1nccnc1C(=O)N1CCN(C(=O)C2CC2)CC1	25169034	VYZLCKHEHUXLDV-UHFFFAOYSA-N	275.312	-0.247	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC[C@H]1CCCO1	27396990	LCHWMZFDQZBUDX-SECBINFHSA-N	281.312	-0.401	0	40	CBAB	
C=COCCn1cnc2c1c(=O)n(C)c(=O)n2C	32221576	AORUSTRIXGMIPL-UHFFFAOYSA-N	250.258	-0.406	0	40	CBAB	
COCCNC(=O)C(=O)Nc1c(C)nn(C)c1C	40267686	JQLMKVYGNSAKQU-UHFFFAOYSA-N	254.290	-0.262	0	40	CBAB	
Cn1nc(C(=O)NC2CC2)c2c1CCS(=O)(=O)C2	41070314	TVIZXWGDWNEVTR-UHFFFAOYSA-N	269.326	-0.217	0	40	CBAB	
CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1	41091366	NLMONTTZPWUQKO-UHFFFAOYSA-N	296.352	-0.208	0	40	CBAB	
O=C(Cn1cccn1)N1CCN(S(=O)(=O)C2CC2)CC1	44457330	UMIZMEQMXRKIMJ-UHFFFAOYSA-N	298.368	-0.481	0	40	CBAB	
CC(C)(O)CCN1CCN(C(=O)CN2CCOCC2)CC1	72309070	BUEILLBBDYRMGR-UHFFFAOYSA-N	299.415	-0.376	0	40	CBAB	
CC(=O)N[C@H]1CCN(C(=O)CN2CCCCC2)CC[C@@H]1O	257335941	YMMQLLLNWVFKRP-KBPBESRZSA-N	297.399	-0.040	0	40	CBAB	
Cc1cc(C)n(-c2nnc(C)n2NS(C)(=O)=O)n1	114770	NDSROSRIHKGKBP-UHFFFAOYSA-N	270.318	-0.108	0	40	CBAB	
COC(=O)c1cccc(NC(=O)C[C@@H]2NCCNC2=O)c1	155136	CATSPMDSZVJIAA-NSHDSACASA-N	291.307	-0.110	0	40	CBAB	
CC1(C)OC[C@@H]([C@@H]2OC(=O)C=C2OS(=O)(=O)O)O1	1705822	RTMPFXLVDQULMJ-POYBYMJQSA-N	280.254	-0.233	0	40	CBAB	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN)C[C@H]12	2001263	WKDDRNSBRWANNC-ATRFCDNQSA-N	272.326	-0.414	0	40	CBAB	in-vitro
O=C(O)CCNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1	2196117	ZGMWPFHMWCYFOO-UHFFFAOYSA-N	286.265	-0.126	0	40	CBAB	
CN(C)S(=O)(=O)N[C@H](C(=O)O)[C@H](O)c1ccccc1	5509110	PMZZXSSRVVWKEH-VHSXEESVSA-N	288.325	-0.431	0	40	CBAB	
CNC(=O)NC(=O)CSc1n[nH]c(=O)n1C1CC1	8503771	KZOIXQFUXLMZPK-UHFFFAOYSA-N	271.302	-0.546	0	40	CBAB	
O=C(CN1C(=O)CNC1=S)NCc1ccco1	9476918	IIVJSTKDWMFTPU-UHFFFAOYSA-N	253.283	-0.388	0	40	CBAB	
C[C@@H]1C[C@H](O)c2cc(S(N)(=O)=O)sc2S1(=O)=O	22005652	ZXSUWHJGLUHKPC-XINAWCOVSA-N	297.379	-0.005	0	40	CBAB	in-vitro
COC[C@H](C)NC(=O)CN1CCN(c2cnccn2)CC1	27632151	BDNLZBKYWGIXBM-LBPRGKRZSA-N	293.371	-0.250	0	40	CBAB	
Cn1cc(S(=O)(=O)N[C@H]2CCCCNC2=O)cn1	40528051	KUYALISXYUNZPV-VIFPVBQESA-N	272.330	-0.633	0	40	CBAB	
O=C([C@@H]1C[C@@H](O)CN1)N1CCN(CC(F)(F)F)CC1	40835324	QZOHIQWMOZEJGY-BDAKNGLRSA-N	281.278	-0.584	0	40	CBAB	
CS(=O)(=O)N1CC[C@@H](n2cc(C(=O)O)cn2)C1	72343586	HBRYGFNRZVLIDG-MRVPVSSYSA-N	259.287	-0.212	0	40	CBAB	
OCCN1CCO[C@@]2(COCCN(c3ncccn3)C2)C1	96229562	NDHHTLMSYOECMN-AWEZNQCLSA-N	294.355	-0.624	0	40	CBAB	
CO[C@H]1CN(CC(=O)N(C)C)Cc2ccnn2C1	247950648	BVUPAWJNUFDGBD-NSHDSACASA-N	252.318	-0.198	0	40	CBAB	
O=C(C1CC(O)C1)N1CCC2(CCNC2=O)CC1	585099778	UCSWZGODYDROSD-UHFFFAOYSA-N	252.314	-0.114	0	40	CBAB	
Cn1cnnc1CN1CCC[C@@H](NS(=O)(=O)C2CC2)C1	1889114195	WVLLSFRFWRGMKB-SNVBAGLBSA-N	299.400	-0.139	0	40	CBAB	
CCS(=O)(=O)[C@@H](S(C)(=O)=O)S(=O)(=O)C(C)C	1757902	XEAQKVJZSVELNJ-SSDOTTSWSA-N	292.400	-0.428	0	40	CBAB	
Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCO)cc1	6426930	LVNHOCWHEKCQRN-SNVBAGLBSA-N	286.353	-0.230	0	40	CBAB	
O=S(=O)(c1cccc2nonc12)N1CCNCC1	36346462	GZQBUWUNDQCXTO-UHFFFAOYSA-N	268.298	-0.183	0	40	CBAB	
CC(=O)N1CCCN(C(=O)[C@H]2CC(=O)N(C)C2)CC1	46179070	GJDFOYVKGGTGLB-NSHDSACASA-N	267.329	-0.455	0	40	CBAB	
Cc1cccc(OCCNC(=O)CN(C)CC(N)=O)c1	51827195	CMZYYATXLHEDHG-UHFFFAOYSA-N	279.340	-0.093	0	40	CBAB	
CN1CCN(C(=O)CCCN2C(=O)CNC2=O)CC1	60781065	DBXFZFFMUFEKEN-UHFFFAOYSA-N	268.317	-0.908	0	40	CBAB	
COc1cc(CNCCNCCO)ccc1OCC(=O)O	62718544	OJNRAUVWUFISOT-UHFFFAOYSA-N	298.339	-0.170	0	40	CBAB	
C[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccncc1	65567031	YECIQFXSPYAWGV-JTQLQIEISA-N	288.307	-0.181	0	40	CBAB	
NCCc1ccc(S(=O)(=O)NCCCO)cc1	72206367	VARNEHQLVXNWHO-UHFFFAOYSA-N	258.343	-0.152	0	40	CBAB	
CN(C)C(=O)C1CN(S(=O)(=O)c2cn(C)cn2)C1	72355312	WCUULFVYLAINHQ-UHFFFAOYSA-N	272.330	-0.871	0	40	CBAB	
COCC(=O)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1	96054445	ZOQAMVJRHJQDKN-MNOVXSKESA-N	278.312	-0.461	0	40	CBAB	
Cn1cc(NC(=O)c2ccnc(F)c2)c(=O)n(C)c1=O	96418370	AKNVIXPYXOBMKX-UHFFFAOYSA-N	278.243	-0.130	0	40	CBAB	
CC[C@@H](C(N)=O)N1CC[C@H](CN2CCOCC2)C1	96424594	CFHUIYVPIRJFMH-NEPJUHHUSA-N	255.362	-0.096	0	40	CBAB	
NC(=O)CC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@H]2C1=O	100367571	FHBPKFKTFKDXTK-DBPGGULWSA-N	294.307	-0.264	0	40	CBAB	
CC[C@@H](C)[C@H](N)C(=O)N[C@H](C[C@@H]1C=NC=N1)C(=O)O	100497995	MILPHAOZYPOIGQ-KYXWUPHJSA-N	268.317	-0.199	0	40	CBAB	
CNC(=O)[C@]1(C)CN(C(=O)Cn2cccn2)CCO1	257246391	ITYCVQDERBHCHY-LBPRGKRZSA-N	266.301	-0.753	0	40	CBAB	
CN(C)[C@@H]1CN(C(=O)CCN2CCCCC2)C[C@H]1O	257256073	KJYYDTMFQCXPIE-CHWSQXEVSA-N	269.389	-0.004	0	40	CBAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)C3=CCCC3)C2)CN1C	306144083	YVQKPWAYMGYTCY-LBPRGKRZSA-N	293.367	-0.246	0	40	CBAB	
COc1cccc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)c1F	585283697	CVSDWYOAEDZCAH-JQEORGNBSA-N	299.298	-0.068	0	40	CBAB	
CCCn1ncc(N)c1C(=O)NCCN1CCOCC1	685936349	RXLUWKCBMPZVCJ-UHFFFAOYSA-N	281.360	-0.063	0	40	CBAB	
CS(=O)(=O)N1CC[C@@H]2CN(C(=O)[C@H]3CCOC3)C[C@@H]21	2055772471	LNGZBFHNTJQNNZ-VWYCJHECSA-N	288.369	-0.485	0	40	CBAB	
COCCNC(=O)[C@]12C[C@H]1CCN2C(=O)c1cncnc1	2056225013	SBCWDHLHPLZRCW-RISCZKNCSA-N	290.323	-0.156	0	40	CBAB	
Cc1cc(NNC(=S)SCC(N)=O)nc(N)n1	2208078	VNTKXRSQUDYNSH-UHFFFAOYSA-N	272.359	-0.213	0	40	CBAB	
O=C(O)CNS(=O)(=O)c1ccc2c(c1)nnn2O	3300893	QUSLAPOTGGILME-UHFFFAOYSA-N	272.242	-0.969	0	40	CBAB	
COCCn1c(=O)n(CC(=O)N(C)C)c2cccnc21	12117586	KYSUEVCMPSPFOJ-UHFFFAOYSA-N	278.312	-0.067	0	40	CBAB	
CCN1CCN(C(=O)c2nn(C)cc2C(=O)O)CC1	12357994	WLMBQPXZMUOJEC-UHFFFAOYSA-N	266.301	-0.104	0	40	CBAB	
COC[C@@H](C)NC(=O)CN1CCN(c2ncccn2)CC1	16390812	GVQMVWGBHGUNCD-GFCCVEGCSA-N	293.371	-0.250	0	40	CBAB	
C[C@]1(N2CCOCC2)C[C@]2(O)C(=[N+]1[O-])CCc1nonc12	19320495	HCRTYOPGOIYNCG-OLZOCXBDSA-N	294.311	-0.393	0	40	CBAB	
Cn1cc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)cn1	25308928	AJZOLEQFUQNNSR-VIFPVBQESA-N	272.330	-0.217	0	40	CBAB	
O=C1CN(C(=O)c2cnn(-c3ccccc3)n2)CCN1	44442563	NAJBCLVFLCERCE-UHFFFAOYSA-N	271.280	-0.161	0	40	CBAB	
Cc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)O	44831551	APIZLFHYSUJPNI-UHFFFAOYSA-N	266.301	-0.336	0	40	CBAB	
C[C@H](Cn1cccn1)NS(=O)(=O)N1CCOCC1	45742039	BMJMWPNOUCNUET-SNVBAGLBSA-N	274.346	-0.562	0	40	CBAB	
COc1ccc(OC)c(S(=O)(=O)NOCC(=O)O)c1	70185541	DISRDJGCJNJSKI-UHFFFAOYSA-N	291.281	-0.002	0	40	CBAB	
CC(C)N1C[C@@H](C(=O)N[C@H]2CCC(=O)NC2=O)CC1=O	89754035	FXONFBUUSKSADT-IUCAKERBSA-N	281.312	-0.835	0	40	CBAB	
O=C(O)C[C@H]1CN(S(=O)(=O)c2cccnc2)CCO1	91293836	ULYXEHXEFGMCAK-VIFPVBQESA-N	286.309	-0.054	0	40	CBAB	
NC1CCN(S(=O)(=O)c2ccc[nH]c2=O)CC1	96516501	ZRASRBYEQLCCAJ-UHFFFAOYSA-N	257.315	-0.513	0	40	CBAB	
CNC(=O)[C@@H]1CCCN1S(=O)(=O)C[C@H](C)OC	195250347	LKWKSKLTONWILH-IUCAKERBSA-N	264.347	-0.439	0	40	CBAB	
CC(=O)N1CCN(Cc2ncc[nH]2)C[C@@H](C(N)=O)C1	257266895	MFANFRRAQIRPRZ-SNVBAGLBSA-N	265.317	-0.825	0	40	CBAB	
O[C@H]1[C@H](NC2CCCC2)[C@H]2CO[C@H](O2)[C@@H]1n1cncn1	1534639809	GQITYAZTHMJWLR-NJMOYASZSA-N	280.328	-0.164	0	40	CBAB	
CNC(=O)[C@H]1C[C@@H]2CCN(CC(=O)N3CCCC3)C[C@@H]2O1	2055718107	OAGKWNNGWGSSDE-XQQFMLRXSA-N	295.383	-0.166	0	40	CBAB	
N[C@@H](Cc1ccccc1C[C@@H](N)C(=O)O)C(=O)O	2111575	PKBDZWBCXCQRQC-AOOOYVTPSA-N	252.270	-0.405	0	40	CBAB	biogenic
Nc1nonc1-n1nnc(C(=O)O)c1-c1cccnc1	5451798	AHQMNHWREBXUAS-UHFFFAOYSA-N	273.212	-0.007	0	40	CBAB	
CO[C@@H]1[C@H](C2CC(=O)NC(=O)C2)O[C@@H]2OC(C)(C)O[C@@H]21	5742011	XCQWVOJDANVSLX-IRCOFANPSA-N	285.296	-0.069	0	40	CBAB	
CCNC(=O)CNC(=O)Cn1nnc(-c2ccccc2)n1	7279810	RUGSZYCTPKUGTD-UHFFFAOYSA-N	288.311	-0.408	0	40	CBAB	
C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCOCC1	12552001	GUDWZFCOZLEMMG-QMMMGPOBSA-N	252.322	-0.087	0	40	CBAB	
Cc1ccc(NC(=O)[C@H](O)[C@H](O)[C@@H](O)CO)cc1C	13302662	QNRFMBRRBOYLJH-QJPTWQEYSA-N	269.297	-0.683	0	40	CBAB	
CN(C)C(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1C	32508598	OROFXOMGBAJCDB-YUMQZZPRSA-N	291.398	-0.725	0	40	CBAB	
C[C@@H](C(N)=O)S(=O)(=O)Cc1nc(C2CC2)no1	40528722	BNORQNNPTJVTOU-YFKPBYRVSA-N	259.287	-0.264	0	40	CBAB	
CC(C)Nc1ncc(CNCCNCCO)cn1	62718443	AXSGIWYDWCDSPH-UHFFFAOYSA-N	253.350	-0.032	0	40	CBAB	
CN(C)c1nc(N)nc(CN2CCSC[C@H]2CCO)n1	75110461	CNBCQBCRELXQAX-SECBINFHSA-N	298.416	-0.180	0	40	CBAB	
Cc1nc(CN2CCC[C@@H](NS(C)(=O)=O)C2)no1	79965742	AAEQYFSBHQDLOA-SECBINFHSA-N	274.346	-0.108	0	40	CBAB	
COCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1csnn1	96245848	QXWNJJODWIGGOE-UWVGGRQHSA-N	296.352	0.000	0	40	CBAB	
O=C(O)CN(CC(=O)O)C(=O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O	104851005	ZYAKWTNQXTXTBY-CCXSFMJYSA-N	297.263	-0.493	0	40	CBAB	
CN(C)C[C@@]1(O)CCN(C(=O)CCn2ccnc2)C1	257287354	PPOAFSMSIDYJTF-ZDUSSCGKSA-N	266.345	-0.202	0	40	CBAB	
O=S1(=O)CC[C@H](Nc2ncnc3[nH]ncc23)C1	11856472	XYRZEMLZNMCABI-LURJTMIESA-N	253.287	-0.048	0	40	CBAB	
CC(=O)[C@@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	24907209	VVQHVQFDURUWDO-ZCFIWIBFSA-N	250.258	-0.416	0	40	CBAB	
CCN(C(=O)CN1CCNC(=O)[C@H]1CC(=O)OC)C1CC1	30921751	LIJFZSRJGFXUKY-LLVKDONJSA-N	297.355	-0.639	0	40	CBAB	
NC(=O)c1nn(-c2ccccn2)c2c1CS(=O)(=O)CC2	41070418	CAJUIPHHMUMPLJ-UHFFFAOYSA-N	292.320	-0.163	0	40	CBAB	
CCOC(=O)N[C@@H]1CCCN(C(=O)Cn2cnnn2)C1	48467781	DVGSRDBGHFTAAF-SECBINFHSA-N	282.304	-0.590	0	40	CBAB	
CCCNC(=O)Cn1cc(C(=O)NC)ccc1=O	48989613	CUBOSWAXRRSSIE-UHFFFAOYSA-N	251.286	-0.266	0	40	CBAB	
C[C@H](CNC(=O)CC[C@@H]1NC(=O)NC1=O)Cn1cccn1	97915193	LHJBXCDFQFLKET-ZJUUUORDSA-N	293.327	-0.376	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2C[C@H](O)[C@]3(CCCO3)C2)c1	257261332	LGUJISMMNNRCSI-ONGXEEELSA-N	287.341	-0.666	0	40	CBAB	
CCCN(Cc1cnc(NC)nc1)[C@@H]1COC[C@@H](O)[C@H]1O	585291694	RUFRXPHEPJROLE-UPJWGTAASA-N	296.371	-0.149	0	40	CBAB	
CC(C)NC(=O)[C@H](C)N1CCN(Cc2ncnn2C)CC1	2086866009	FTEPKJOULKMBCY-LBPRGKRZSA-N	294.403	-0.154	0	40	CBAB	
OC[C@@H]1O[C@H](Oc2ccccc2Cl)[C@@H](O)[C@H](O)[C@H]1O	488551	XVRYBMZGZZIPJY-SVNGYHJRSA-N	290.699	-0.481	0	40	CBAB	
CCOC(=O)C1=NN[C@H](C(=O)OCC)[C@H]1C(=O)OCC	4537909	XOMMRZJKTZKNTJ-SFYZADRCSA-N	286.284	-0.380	0	40	CBAB	
C[C@H](C(=O)NC1CC1)n1cnc2c1c(=O)n(C)c(=O)n2C	8012033	BBVYKDAATCIBBQ-SSDOTTSWSA-N	291.311	-0.727	0	40	CBAB	
CCOC(=O)CNC(=O)NC1=NC(=O)[C@@H](C(C)C)O1	14248795	OSUXVZGVSFIOJR-MRVPVSSYSA-N	271.273	-0.214	0	40	CBAB	
C[C@H](O)CNC(=O)c1ccc(C(=O)NC[C@@H](C)O)cc1	17428887	ROHSLYYOPPECMM-AOOOYVTPSA-N	280.324	-0.092	0	40	CBAB	
CCCn1nnc(N2C[C@H](C(=O)OC)CC2=O)n1	45887956	MKYPRWJSMGOZOJ-SSDOTTSWSA-N	253.262	-0.391	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)C2(C(=O)NC)CCC2)CC1	69920769	UVCQGKNCVBXSMJ-LBPRGKRZSA-N	297.399	-0.182	0	40	CBAB	
CC(C)[C@H]1NC(=O)N(CCN(C)S(C)(=O)=O)C1=O	89801919	OUKOEYJIGKDUAE-MRVPVSSYSA-N	277.346	-0.546	0	40	CBAB	
CNC(=O)[C@@H]1C[C@H]2CN(S(=O)(=O)CC(C)C)C[C@H]1O2	107263125	MXSHZASWBPJBFD-HBNTYKKESA-N	290.385	-0.193	0	40	CBAB	
NS(=O)(=O)c1cc(C(=O)O)ccc1NCCCO	217403416	ACCYSOQSGXEZNI-UHFFFAOYSA-N	274.298	-0.174	0	40	CBAB	
CC(=O)N1CCN(Cc2c[nH]cn2)C[C@@H](C(N)=O)C1	257318703	VPAJBICSXJBRFK-SNVBAGLBSA-N	265.317	-0.825	0	40	CBAB	
NC(=O)C1CCN([C@H]2CCN(C3CC3)C2=O)CC1	618255702	HRYVXOAEONFQQE-NSHDSACASA-N	251.330	-0.053	0	40	CBAB	
O=C1NC(=S)NC(=O)C1=CNCCBr	3659960	VCJBUTBUWSMMOO-UHFFFAOYSA-N	278.131	-0.614	0	40	CBAB	
Nc1ccc(S(=O)(=O)N2CCOCC2)cc1N	3885329	ZYTBMQIKJPRMON-UHFFFAOYSA-N	257.315	-0.128	0	40	CBAB	
CC(C)Nc1nc(NCCO)nc(N2CCOCC2)n1	4536266	JSNQRMPCMUYRRH-UHFFFAOYSA-N	282.348	-0.067	0	40	CBAB	
O=C(O)[C@H]1CCN(Cc2oc(CO)cc(=O)c2O)C1	5015112	RFRLLLYAWDZXLD-ZETCQYMHSA-N	269.253	-0.256	0	40	CBAB	in-vitro
OC[C@@H]1O[C@@H](n2cc3ccccc3n2)[C@H](O)[C@@H]1O	5084591	FURJPRYYMKISSP-IRCOFANPSA-N	250.254	-0.352	0	40	CBAB	
O=C(NCCO)NCCCCCCNC(=O)NCCO	5113144	IEPBGXYJCMRGCN-UHFFFAOYSA-N	290.364	-0.870	0	40	CBAB	
CCOC(=O)CN(CC(=O)OCC)CC(=O)OCC	32235301	CXOBWJYMBBMTBX-UHFFFAOYSA-N	275.301	-0.022	0	40	CBAB	
C[C@@H](NC(N)=O)C(=O)NCc1ccc(S(C)(=O)=O)cc1	40525162	VIHDZIPYIQCJSO-MRVPVSSYSA-N	299.352	-0.237	0	40	CBAB	
COc1ccc(S(=O)(=O)NCC(N)=O)cc1OC	41410750	FRBBAXGPOIQQRC-UHFFFAOYSA-N	274.298	-0.533	0	40	CBAB	
C[C@@H]1CN(C(=O)N[C@@H]2CCS(=O)(=O)C2)C[C@@H](C)O1	48326829	CQWVAOLZEVOACL-OPRDCNLKSA-N	276.358	-0.008	0	40	CBAB	
CC(=O)N1CCN(Cc2oc(CO)cc(=O)c2O)CC1	62001668	PFIPXTNNHPTPKT-UHFFFAOYSA-N	282.296	-0.498	0	40	CBAB	biogenic
CCN1CCN(C[C@@H](O)CN2CCCNCC2)CC1	64875857	PEXZEJYXCCADKJ-AWEZNQCLSA-N	270.421	-0.720	0	40	CBAB	
COCCn1nc(C(=O)N2CCCN(C)CC2)ccc1=O	70703673	MZQDZGLHYIMKDX-UHFFFAOYSA-N	294.355	-0.333	0	40	CBAB	
CC(=O)N1C[C@@H](NC(=O)c2nccn2C)[C@H]2OCCC[C@H]21	96185938	LRFDSZHOJNIPHR-IJLUTSLNSA-N	292.339	-0.072	0	40	CBAB	
O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1[C@H]1CCS(=O)(=O)C1	101042208	LFQGTPUPHNZRTJ-UVOCVTCTSA-N	281.333	-0.019	0	40	CBAB	
CN1CCN(C(=O)CCc2ccnn2C)C[C@H](C(N)=O)C1	257331058	XRFILHAOQAOBAI-LLVKDONJSA-N	293.371	-0.772	0	40	CBAB	
COc1ccnc(N2CCO[C@H](C(=O)NC3CC3)C2)n1	1888853144	BFSRYERRCNKIRQ-JTQLQIEISA-N	278.312	-0.031	0	40	CBAB	
NC(=O)c1ccccc1NC(=O)COCC(=O)O	1328094	DLWPHJUMMKHJEF-UHFFFAOYSA-N	252.226	-0.175	0	40	CBAB	
CCOc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4353128	IQDPMHYKFXFJND-MQLXINIDSA-N	299.323	-0.703	0	40	CBAB	
CCOC(=O)CN(C#N)c1nc(N(C)C)nc(N(C)C)n1	4653780	HHKFBKSTTXPTIF-UHFFFAOYSA-N	293.331	-0.146	0	40	CBAB	
O=C(O)C[C@@H](C[S@@](=O)CP(=O)(O)O)C(=O)O	5502153	ZSUMMIONAWKOPK-LQMFNZFOSA-N	274.187	-0.954	0	40	CBAB	
CCCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H](O)CO	5781656	WFVFQUPBGWFLMB-URYVQPGZSA-N	290.312	-0.072	0	40	CBAB	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CCNCCO	11847443	XDWKVGTWSHBCSO-VLEAKVRGSA-N	250.298	-0.625	0	40	CBAB	
Cn1cc(C(=O)O)c(C(=O)NCCCC(=O)O)n1	12397405	WVTCKPWJJFTBBG-UHFFFAOYSA-N	255.230	-0.287	0	40	CBAB	
COCCNC(=O)CN1CC[C@H]2NC(=O)CCC[C@H]21	19713263	QTPGLXJIHZFXDR-GHMZBOCLSA-N	269.345	-0.508	0	40	CBAB	
NC(=O)CN1CCC(NC(=O)c2ccccn2)CC1	43121512	BHDBPPUBZQSNFN-UHFFFAOYSA-N	262.313	-0.239	0	40	CBAB	
NC(=O)CN1CCC(NC(=O)c2ccco2)CC1	65578302	QSEFWZACWWCIIA-UHFFFAOYSA-N	251.286	-0.041	0	40	CBAB	
CCS(=O)(=O)N1CCCC[C@@H]1C(=O)NCCC(=O)O	72265567	QHUUKQYRUOPUOJ-SECBINFHSA-N	292.357	-0.219	0	40	CBAB	
Cn1cc(C(N)=O)c(NS(=O)(=O)N2CCCCC2)n1	89749822	SHQGNSFHFPIJNX-UHFFFAOYSA-N	287.345	-0.338	0	40	CBAB	
C[C@@H]1NCCN(C(=O)NC[C@@H]2CNCCCO2)[C@@H]1C	333490475	DFEMGRQAMUUCNL-TUAOUCFPSA-N	270.377	-0.243	0	40	CBAB	
O=c1c2ccccc2ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4990791	LVFOHHDSTHVJEE-NOHGZBONSA-N	278.264	-0.992	0	40	CBAB	
CC[C@@H](C)NC(=O)COC(=O)C1=NNC(=O)CC1	6046997	AWTYFRGTFRLGEE-SSDOTTSWSA-N	255.274	-0.290	0	40	CBAB	
O=C(Cn1cnnn1)Nc1ccc(-n2cnnn2)cc1	9365240	AZTLIZOWQVAKTN-UHFFFAOYSA-N	271.244	-0.713	0	40	CBAB	
C[C@H]1CN(Cc2nc(N)nc(N(C)C)n2)CCO1	24014463	XWQDKPCUNCLTMS-QMMMGPOBSA-N	252.322	-0.260	0	40	CBAB	
CCCn1nnnc1CN1CCN(C(C)=O)CC1	40465726	YQRAIZNUCCGFLC-UHFFFAOYSA-N	252.322	-0.253	0	40	CBAB	
COC(=O)CNS(=O)(=O)NC(=O)OC(C)(C)C	40845887	LUFZRUXWJBVEPQ-UHFFFAOYSA-N	268.291	-0.482	0	40	CBAB	
Cc1noc(CNC(=O)c2ccc(-n3cncn3)nn2)n1	96097916	WEJPDXJXDHQTCM-UHFFFAOYSA-N	286.255	-0.321	0	40	CBAB	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1O	105339899	HQQDXKDIQWQEPU-BOCQSXMYSA-N	289.287	-0.131	0	40	CBAB	
Cc1cccc(C(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)n1	257250927	JOPGIIYDKJGYFW-ZIAGYGMSSA-N	291.351	-0.092	0	40	CBAB	
COC1CCN(C2CN(C(=O)N3CCNC3=O)C2)CC1	575610298	HPTLLMUEEQUOLH-UHFFFAOYSA-N	282.344	-0.073	0	40	CBAB	
CC(=O)N1CCN(CC2(O)CCOCC2)C[C@H](CO)C1	585262835	KTQATOJHXXPYML-ZDUSSCGKSA-N	286.372	-0.700	0	40	CBAB	
Cc1nc[nH]c1CN1CCOC[C@@](O)(CC(=O)N(C)C)C1	585278273	AZPHWICPCQGFRX-CQSZACIVSA-N	296.371	-0.240	0	40	CBAB	
Cn1nnnc1SCC(=O)Nc1nncs1	2437791	NZABMPTYPXQVQC-UHFFFAOYSA-N	257.304	-0.208	0	40	CBAB	
CNC(=S)[C@@H](N)CCC[C@H]1NC(=S)N(C)C1=O	5500325	PYRDZQPETYCAGE-NKWVEPMBSA-N	274.415	-0.254	0	40	CBAB	
Cc1n[nH]c(=O)nc1N1CCN(c2ncccn2)CC1	11990983	MSGHARSTPOCESP-UHFFFAOYSA-N	273.300	-0.410	0	40	CBAB	
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1O	15657720	FYEFQDXXKFUMOJ-NJMOYASZSA-N	270.281	-0.997	0	40	CBAB	in-vitro
Cc1oc2nc[nH]c(=O)c2c1C(=O)N1CCNC(=O)C1	40473761	OSVJOPJCBAUDBW-UHFFFAOYSA-N	276.252	-0.603	0	40	CBAB	
O=C(O)c1cccn([C@@H]2CCS(=O)(=O)C2)c1=O	43593445	OAKYPFWKSOIFLM-SSDOTTSWSA-N	257.267	-0.094	0	40	CBAB	
CCCNC(=O)CN(CCOC)CC(=O)N(C)C	51920879	JECBKWHICFAGKH-UHFFFAOYSA-N	259.350	-0.451	0	40	CBAB	
O=C(NCCN1CCCS1(=O)=O)c1ccccn1	61598863	WODMSMGAEDIJNP-UHFFFAOYSA-N	269.326	-0.153	0	40	CBAB	
COCCN(C)C[C@@H]1CCCN1S(C)(=O)=O	65592931	SFWZVIKRHXUJNK-JTQLQIEISA-N	250.364	-0.011	0	40	CBAB	
O[C@H](CN[C@H]1CCc2ncnn2C1)COC[C@@H]1CCCO1	71876941	PZOFKXSXYCDPAE-XQQFMLRXSA-N	296.371	-0.261	0	40	CBAB	
CC(=O)NCCNC(=O)CN[C@@H](C)[C@@H](C)n1cccn1	72269737	DOCITLZZJGZEGO-WDEREUQCSA-N	281.360	-0.326	0	40	CBAB	
CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cn(C)cn2)C1	72368829	KPIUNQJDAQRMIB-SECBINFHSA-N	286.357	-0.433	0	40	CBAB	
C[C@H](O)CCN(C)C(=O)NCCN1CCOCC1	79101176	GTKSVMPUAIJGLE-NSHDSACASA-N	259.350	-0.269	0	40	CBAB	
COC[C@@H]1CN(C(=O)CNC(C)=O)Cc2ncnn2C1	96189204	CSDKSEIUHYXBOO-SNVBAGLBSA-N	281.316	-0.981	0	40	CBAB	
Cn1cnc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)c1	257267471	MHLBEEUTNDEEGS-RAIGVLPGSA-N	294.355	-0.626	0	40	CBAB	
Cn1cc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)cn1	257275866	NRICVHXYTPUCPV-JHJVBQTASA-N	294.355	-0.626	0	40	CBAB	
NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1	575425491	FMTLOANZGLPLTF-VIFPVBQESA-N	290.366	-0.262	0	40	CBAB	
CN1C(=O)COC[C@@H]2CCN(C(=O)c3nccn3C)C[C@@H]21	2037984502	CSYDPHQRKHFJNL-QWRGUYRKSA-N	292.339	-0.261	0	40	CBAB	
COc1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H](C)O)cc1	2641145	VJAHSOIECXJUPQ-XVKPBYJWSA-N	289.309	-0.193	0	40	CBAB	
COc1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4775773	YSHDAMLQPKTCBM-KIKITERTSA-N	281.268	-0.949	0	40	CBAB	
COC(=O)[C@H]1OC=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O	6662206	QYYMNOQXLQYOFN-UTLUCORTSA-N	258.226	-0.065	0	40	CBAB	in-vitro
CCc1cc(=O)[nH]c2nnc(SCC(=O)NC)n12	9018340	DDYOOPJMSMFQMR-UHFFFAOYSA-N	267.314	-0.182	0	40	CBAB	
Cc1ccn2c(=O)c(C(=O)NC[C@@H](C)O)c(O)nc2c1	9830156	ZJCGKKDFQAVWAQ-MRVPVSSYSA-N	277.280	-0.181	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1nncs1	22705091	XWIBQWRIIDMHQB-UHFFFAOYSA-N	281.297	-0.206	0	40	CBAB	
CC1CCN(S(=O)(=O)N2CCO[C@@H](C(N)=O)C2)CC1	51164021	XOAPCVQLYJHDJS-SNVBAGLBSA-N	291.373	-0.851	0	40	CBAB	
C[C@@H]([C@@H](C)NCCN1C(=O)CNC1=O)n1cccn1	69631963	FIGOKINYWYPHSP-ZJUUUORDSA-N	265.317	-0.026	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(Cc2nccn2C)CCO1	72355880	MLAFYQLYRDCSGR-GFCCVEGCSA-N	252.318	-0.243	0	40	CBAB	
COCCN1C[C@@H]2COC[C@@H](C(=O)N3CCCO3)[C@@H]2C1	96038657	VWAVGGAQJFTQGQ-JHJVBQTASA-N	284.356	-0.009	0	40	CBAB	
O=c1[nH]cccc1S(=O)(=O)NC[C@H]1CCCO1	96511716	DIHWZANKWCBLOA-MRVPVSSYSA-N	258.299	-0.168	0	40	CBAB	
COc1ccccc1C(=O)N1CCN(C)C[C@H]1C(N)=O	257229584	FYQUXLBXHVQGBH-NSHDSACASA-N	277.324	-0.063	0	40	CBAB	
CCCC(=O)N1CC2(C1)CN(C)[C@H](C(=O)N(C)C)CO2	575406776	SOOQCAVUFVKTND-NSHDSACASA-N	283.372	-0.214	0	40	CBAB	
CS(=O)(=O)NCCn1nc2c(cc1=O)CCCC2	575609007	QWMPISDWIRCNQF-UHFFFAOYSA-N	271.342	-0.329	0	40	CBAB	
COC1(CNC(=O)C2CC2)CCN(S(C)(=O)=O)CC1	1889149435	CMXNAVPKIVPWTL-UHFFFAOYSA-N	290.385	-0.047	0	40	CBAB	
CSc1ncc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4537227	AQBXLSVGUYASIQ-ODHVRURNSA-N	298.324	-0.840	0	40	CBAB	
NS(=O)(=O)c1ccc(CCNc2cn[nH]c(=O)n2)cc1	11991025	WUUGKMIGVAHPQK-UHFFFAOYSA-N	295.324	-0.533	0	40	CBAB	
C[C@@H]1[C@@H]2[C@@H](C)N(CO)C(=O)N(C)[C@@H]2N(CO)C(=O)N1C	13778062	YFGYRKNSBLEYRT-ZYUZMQFOSA-N	286.332	-0.660	0	40	CBAB	
CCc1nnc(NC(=O)c2cn(C)c(=O)[nH]c2=O)s1	32913034	SKCDUDQHEONZAV-UHFFFAOYSA-N	281.297	-0.260	0	40	CBAB	
CS(=O)(=O)N1CCN(CCn2cccn2)CC1	64139609	BZHWPDSONPEXNW-UHFFFAOYSA-N	258.347	-0.540	0	40	CBAB	
COC[C@@H](C)NS(=O)(=O)c1cccc(-n2cnnn2)c1	65684818	RDGFLPBVFNKKJS-SECBINFHSA-N	297.340	-0.025	0	40	CBAB	
CCOC(=O)C(NC(=O)c1cccc[n+]1[O-])C(=O)OCC	69351992	JFFVVFMSASFISG-UHFFFAOYSA-N	296.279	-0.455	0	40	CBAB	
CN1CCO[C@H](CNCCCS(C)(=O)=O)C1	75133292	QXCVJXVJTPULHU-SNVBAGLBSA-N	250.364	-0.659	0	40	CBAB	
C[C@H](Cn1cccn1)NC(=O)Cn1nc(O)ccc1=O	89904336	VWMYQCIWHMHCJB-SECBINFHSA-N	277.284	-0.650	0	40	CBAB	
CCOCCN[C@H]1CS(=O)(=O)C[C@H]1N1CCCC1	89987009	PDKNCDUCFIUQKX-NWDGAFQWSA-N	276.402	-0.126	0	40	CBAB	
Cc1nsc(C(=O)NCCN2CCOCC2)n1	96098462	KKQGVEFDWRADFJ-UHFFFAOYSA-N	256.331	-0.091	0	40	CBAB	
O=C(CO)N1CCCn2c(CN3CCCC3)nnc2C1	96259716	ZVSIPESPOSZNOR-UHFFFAOYSA-N	279.344	-0.402	0	40	CBAB	
CN(CC(=O)O[C@H]1CC(=O)NC1=O)C(=O)OC(C)(C)C	100499249	YWFJGXGEPSIKLC-ZETCQYMHSA-N	286.284	-0.188	0	40	CBAB	
O=C(O)[C@@H]1[C@H]2C=C[C@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13	100840268	IUOYQEHMOHDDDU-QULYMQOASA-N	251.238	-0.401	0	40	CBAB	
O=C(N[C@@H]1CN(Cc2cccnc2)C[C@H]1O)c1cnccn1	257203315	APMFRLGJMOFEPB-ZIAGYGMSSA-N	299.334	-0.153	0	40	CBAB	
N=C(N)SCCNc1nc2c(N)ncnc2[nH]1	3999163	CRCKRJPZGIYCML-UHFFFAOYSA-N	252.307	-0.026	0	40	CBAB	biogenic
NS(=O)(=O)c1ccc(CNC(=O)CCC(=O)O)cc1	5569665	ZKMJGUIRDKZANS-UHFFFAOYSA-N	286.309	-0.185	0	40	CBAB	
COC(=O)[C@@H]1C(=O)C[C@@H]2[C@@H]1CC(=O)[C@@H]2C(=O)OC	5639985	IRVHXXHURHDXQI-YUMGAWCOSA-N	254.238	-0.257	0	40	CBAB	
CNNS(=O)(=O)C[C@H](O)C(Cl)(Cl)Cl	5648396	APCWIKTXZIBCKM-VKHMYHEASA-N	271.553	-0.229	0	40	CBAB	
NC(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O	8276155	ZADBINZGLOKFOS-SECBINFHSA-N	286.309	-0.316	0	40	CBAB	
COc1cc(/C=C2\NC(=O)NC2=O)ccc1OCC(N)=O	15012705	MNVDJJMJHWDWJV-YWEYNIOJSA-N	291.263	-0.260	0	40	CBAB	
O=C1NCCN(C(=O)CCc2ccco2)[C@H]1CCO	20782111	RDTCCOIACQRTSX-NSHDSACASA-N	266.297	-0.078	0	40	CBAB	
CN(C)C(=O)[C@@H]1CCCN1CCN1C(=O)NC(C)(C)C1=O	26910617	BKPYFETUXGQGOD-JTQLQIEISA-N	296.371	-0.131	0	40	CBAB	
Cc1c(I)[nH]c(=O)[nH]c1=O	32265560	XCOHNQGWGYTROQ-UHFFFAOYSA-N	252.011	-0.024	0	40	CBAB	
COC(=O)CCN(C(C)=O)[C@H]1CCS(=O)(=O)C1	32641504	OXCCJSJHZHATSO-VIFPVBQESA-N	263.315	-0.415	0	40	CBAB	
CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1	46116596	JGZHUJNKSTXKTM-UHFFFAOYSA-N	274.298	-0.340	0	40	CBAB	
CC(C)C(=O)NC1CCN(C(=O)Cn2cnnn2)CC1	48302761	FUAAOUUHTVOPBI-UHFFFAOYSA-N	280.332	-0.564	0	40	CBAB	
COC(=O)[C@H]1CCCCN1S(=O)(=O)N1CCOCC1	58265226	ZTLFNLNXNXAGQG-SNVBAGLBSA-N	292.357	-0.409	0	40	CBAB	
O=C(NCCOCCO)c1nnn(-c2ccccc2)n1	75163283	BDMJWKGEYSHLQX-UHFFFAOYSA-N	277.284	-0.599	0	40	CBAB	
COCCCS(=O)(=O)N1CCN(C(C)(C)CO)CC1	95461927	MPXMYWFHKGRGPT-UHFFFAOYSA-N	294.417	-0.259	0	40	CBAB	
Cn1ccc(C(=O)NCC(=O)N2CCSCC2)n1	96192353	VSTSQVSFZMUALW-UHFFFAOYSA-N	268.342	-0.275	0	40	CBAB	
CN(C)C(=O)[C@H]1CN(Cc2cnn(C)c2)CCN1C	248017483	QLUSOHUBEYOQIJ-GFCCVEGCSA-N	265.361	-0.376	0	40	CBAB	
CNC(=O)[C@]1(C)CN(C(=O)CCC(=O)O)CCO1	257262465	LLMBSHDEXDHWKR-NSHDSACASA-N	258.274	-0.785	0	40	CBAB	
CCOC(=O)[C@H](C(=O)O)[C@H](C(=O)O)C(=O)OCC	3204925	LDVWFPQWUVLCAU-OLQVQODUSA-N	262.214	-0.486	0	40	CBAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)c1nc2ccccc2s1	4777682	SNBWKUSVRMVCKB-QCNRFFRDSA-N	285.321	-0.595	0	40	CBAB	
COC(=O)c1csc([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1	5707513	VAZMWZPZBBMCQF-YWIQKCBGSA-N	275.282	-0.916	0	40	CBAB	
CC(=O)NCCNC(=O)[C@H]1CCCN(c2ncccn2)C1	32795387	IQDBMRALPXILRT-LBPRGKRZSA-N	291.355	-0.055	0	40	CBAB	
CS(=O)(=O)N1CCN(C(=O)c2ccoc2)CC1	40480880	SVEHJPJFFPYROC-UHFFFAOYSA-N	258.299	-0.003	0	40	CBAB	
C[C@@H](CNC(=O)CCn1cncn1)N1CCOCC1	46268620	LBJAOLKLXDTJTQ-NSHDSACASA-N	267.333	-0.495	0	40	CBAB	
C[C@@]1(C(N)=O)CN(C(=O)c2cnccn2)CCO1	72355828	NKMZLRBCFBJISX-NSHDSACASA-N	250.258	-0.807	0	40	CBAB	
CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2c[nH]cn2)[C@@H]1O	77264912	YZKRLJURTGAGRA-UTUOFQBUSA-N	297.359	-0.665	0	40	CBAB	biogenic,in-vitro
O=C(O)CCC(=O)NC[C@H]1Cn2ccnc2CO1	96269281	DSGZIIKRJBSDOG-QMMMGPOBSA-N	253.258	-0.237	0	40	CBAB	biogenic,in-vitro
Cc1n[nH]c(C)c1CN1CCN2CCNC(=O)[C@H]2C1	106239841	JWVIJHFKTQAXEM-GFCCVEGCSA-N	263.345	-0.357	0	40	CBAB	
CC(C)CCNC(=O)C(=O)NCCCN1CCOCC1	170370129	LPJNKXHRMFSWDM-UHFFFAOYSA-N	285.388	-0.013	0	40	CBAB	
O=C(NCCO)c1ccnc(O[C@@H]2CCOC2)c1	185559589	GZJIYMFNFJKTFB-SNVBAGLBSA-N	252.270	-0.029	0	40	CBAB	
CN1CCN([C@@H]2CN(C(=O)c3cccn3C)C[C@H]2O)CC1	257207458	BHVROUIHCNQFDY-ZIAGYGMSSA-N	292.383	-0.542	0	40	CBAB	
CCn1cc(C(=O)N2CCO[C@@](C)(C(=O)NC)C2)cn1	257242340	ICAHLWCAEVRGBM-CYBMUJFWSA-N	280.328	-0.120	0	40	CBAB	
Cn1c(=O)c2c3nn(CCO)cc3oc2n(C)c1=O	1399428	VUEKUXWWWJYJGL-UHFFFAOYSA-N	264.241	-0.828	0	40	CBAB	
Nn1ncn2c(SCC(=O)Nc3nncs3)nnc12	3669967	UWPBISHFBBONLI-UHFFFAOYSA-N	297.329	-0.778	0	40	CBAB	
Cc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	3999102	SCLFETMCMRCGEO-ZOLYEBIHSA-N	269.297	-0.793	0	40	CBAB	
CC1(C)O[C@H]2[C@@H](CNS(C)(=O)=O)OC[C@H]2O1	4972645	AGROKQPECAVRIS-PRJMDXOYSA-N	251.304	-0.546	0	40	CBAB	
CSc1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)[nH]nc12	5424973	DIQKJLLWWOYCKY-JIWLVABUSA-N	298.324	-0.771	0	40	CBAB	
O=S(=O)(c1cnccc1S)N1CCNCC1	72210663	OJWOAYMJMODVPR-UHFFFAOYSA-N	259.356	-0.036	0	40	CBAB	
O=C(CN1CCN(C(=O)CO)CC1)Nc1ccc(F)cc1	89423103	FHWFVKHJEBTJSU-UHFFFAOYSA-N	295.314	-0.099	0	40	CBAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)N(CCO)C1CC1	89598180	LBTJNRODPBXQOY-SECBINFHSA-N	276.358	-0.413	0	40	CBAB	
C[C@H](C1CC1)N(C)C(=O)Cn1ccc(=O)[nH]c1=O	89894150	KSCKEXUBGFFGAK-MRVPVSSYSA-N	251.286	-0.207	0	40	CBAB	
O=C1[C@H]2[C@H]3C[C@@H]([C@H](O)[C@@H]3O)[C@H]2C(=O)N1c1ccc(O)cc1	105314868	RUZJHGZWQGZKNT-RBBWPXTMSA-N	289.287	-0.131	0	40	CBAB	
C[C@H](O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	142127779	XBOGARDIMVJTKF-XVKPBYJWSA-N	253.254	-0.115	0	40	CBAB	in-man
CC(=O)NCC(=O)N1CC[C@H](Oc2ccc(C)nn2)C1	225427038	NEHRCVXWWPVHLJ-NSHDSACASA-N	278.312	-0.099	0	40	CBAB	
CC(=O)N[C@@H]1CN(S(=O)(=O)c2ccccc2C)C[C@H]1O	257210372	BUIIVHTUUCVKRW-VXGBXAGGSA-N	298.364	-0.135	0	40	CBAB	
CCCS(=O)(=O)N[C@@H]1CO[C@@H](CN(CC)CC)[C@@H]1O	514288929	LLXQOSKXNCKPPE-GRYCIOLGSA-N	294.417	-0.214	0	40	CBAB	biogenic,in-vitro
Cc1ccnc(N2CCO[C@H](C(=O)N3CCOCC3)C2)n1	1889101197	OBTOCWSJFDQTQY-LBPRGKRZSA-N	292.339	-0.151	0	40	CBAB	
O=C1CO[C@@H]2CCN(C(=O)c3ccncc3)C[C@@H]2N1	2037774361	CMKRXVZWKPTDQA-WDEREUQCSA-N	261.281	-0.189	0	40	CBAB	
Nc1nc(N)nc([C@H]2CC[C@@H]2c2nc(N)nc(N)n2)n1	1606866	WJMJAVJXAOBTAX-IMJSIDKUSA-N	274.292	-0.953	0	40	CBAB	
O=C(O)CNC(=O)CNC(=O)c1ccccc1O	2689481	YTOBMCBKPPVZEJ-UHFFFAOYSA-N	252.226	-0.677	0	40	CBAB	
Cn1c(=O)c2nc(SCC(=O)O)[nH]c2n(C)c1=O	8581284	POFPCVGHSQJKRW-UHFFFAOYSA-N	270.270	-0.863	0	40	CBAB	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2CO[C@@H]1O2	36407354	BAKQMOSGYGQJOJ-LDMBFOFVSA-N	288.252	-0.463	0	40	CBAB	
Cc1noc(CCNC(=O)C2=NN(C)C(=O)CC2)n1	58441248	PZEULIAQZVOWPO-UHFFFAOYSA-N	265.273	-0.355	0	40	CBAB	
CN(CC(=O)N1CCCS1(=O)=O)[C@H]1CCSC1	96013400	HIGCBFMEEHFKHT-VIFPVBQESA-N	278.399	-0.014	0	40	CBAB	
CS(=O)(=O)N1CC[C@H]2C[C@@H](C(=O)NC3CC3)O[C@H]2C1	96065481	AAMBYMCUIQBXMV-LSJOCFKGSA-N	288.369	-0.296	0	40	CBAB	
CNC(=O)CN1CC[C@]12CCN(c1cc(OC)ncn1)C2	96076010	HEISENGGQQDXSG-AWEZNQCLSA-N	291.355	-0.114	0	40	CBAB	
CC(=O)Nc1nc2c(ncn2COCCO)c(=O)[nH]1	2472815	DJMINGJGFGSDDB-UHFFFAOYSA-N	267.245	-0.956	0	40	CBAB	in-vitro
C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	3014492	ALZVPLKYDKJKQU-GMSGAONNSA-N	252.270	-0.149	0	40	CBAB	endogenous,in-man
CCS(=O)(=O)N1CCC(C(=O)NCCCO)CC1	8477071	PEDWUXPTIDNDHV-UHFFFAOYSA-N	278.374	-0.453	0	40	CBAB	
C[C@H]1CN(CC(=O)N2CCC[C@H](C(N)=O)C2)C[C@@H](C)O1	20938844	VXSCYJGXZNOLQB-TUAOUCFPSA-N	283.372	-0.181	0	40	CBAB	
CC(=O)N1CCN(c2nc(C)cc(C)n2)C[C@@H]1C(N)=O	72369201	WAUSLGPJOJLSHZ-LLVKDONJSA-N	277.328	-0.384	0	40	CBAB	
O=C1CCSC[C@H](C(=O)N[C@H]2CCSC2=O)N1	75171408	RUOPEQFIEKJMFW-NKWVEPMBSA-N	274.367	-0.244	0	40	CBAB	
CCNC(=O)c1cc(N2CCO[C@@H](C(N)=O)C2)ccn1	95958646	FRFZRAJTNJCBHD-LLVKDONJSA-N	278.312	-0.478	0	40	CBAB	
Cc1noc(CNC(=O)[C@@]2(C)CN(C)CCO2)n1	205680875	DLVZHLHZWNGJGU-LLVKDONJSA-N	254.290	-0.285	0	40	CBAB	
CC(C)N1CCN(C(=O)c2cccnc2N)C[C@@H]1C(N)=O	257241746	HZLOUDPWNYIMGU-LLVKDONJSA-N	291.355	-0.316	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccc(C)nc2O)[C@@H]1O	585286628	NSHXMTAEFDUJMY-UTUOFQBUSA-N	296.323	-0.058	0	40	CBAB	
CCc1nccn1CC(=O)N(C)[C@@H]1COC[C@@H](OC)[C@H]1O	643586273	RXKRMZNSMUROLL-GYSYKLTISA-N	297.355	-0.321	0	40	CBAB	
Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)nc1N1CCCC1	1582404	RIUXMWGRUNVQMN-SRVKXCTJSA-N	295.339	-0.207	0	40	CBAB	
CCCCCNC(=O)C(=O)NCCN1CCOCC1	38717985	CJDFEBTYRLZODS-UHFFFAOYSA-N	271.361	-0.259	0	40	CBAB	
CC(C)CS(=O)(=O)CC(=O)N1CCC[C@@H](C(N)=O)C1	46139865	MMYHMWKXZIRSKZ-SNVBAGLBSA-N	290.385	-0.219	0	40	CBAB	
CCc1ccc(CN2CCN3C(=O)CNC(=O)[C@@H]3C2)nc1	65456965	ANMIBAQFWJJSOY-ZDUSSCGKSA-N	288.351	-0.213	0	40	CBAB	
CC(=O)NCCNC(=O)CN[C@H](C)[C@@H](C)n1cc(C)cn1	69516614	XFXNUEYYYWRHJW-VXGBXAGGSA-N	295.387	-0.017	0	40	CBAB	
COC(=O)[C@]12[C@H](C)[C@H](C[C@H](O)[C@H]1O)O[C@H]2C(C)=O	103231794	XOZSSHRNIMMPOJ-GGFUTBSSSA-N	258.270	-0.736	0	40	CBAB	biogenic,in-vitro
O=C1CC[C@@H](C(=O)N2CC[C@H](Oc3cccnn3)C2)N1	225408524	AKFLQDXZHQWCMV-UWVGGRQHSA-N	276.296	-0.265	0	40	CBAB	
OC[C@H](O)[C@@H]1O[C@H](Nc2ccc(Cl)cc2)[C@@H](O)[C@H]1O	239339227	LWJXCPUBUNYREK-OSUNSFLBSA-N	289.715	-0.448	0	40	CBAB	
CO[C@@H]1CN(C(=O)CN(C)C)Cc2ccnn2C1	248034822	UMPSPGXFLHYQMC-LLVKDONJSA-N	252.318	-0.198	0	40	CBAB	
CN(CC(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1)C1CCCC1	257241801	HZQBWZWJNJEOEJ-QWHCGFSZSA-N	295.383	-0.023	0	40	CBAB	
CN1CCN(C(=O)CCc2cccnc2)C[C@@H](C(N)=O)C1	257313406	USGOBGNIKJCHTA-ZDUSSCGKSA-N	290.367	-0.110	0	40	CBAB	
CCOC(=O)CN(C)C(=O)c1cc2c(=O)[nH]c(C)cn2n1	669576177	YINHFUVIYAVDOA-UHFFFAOYSA-N	292.295	-0.034	0	40	CBAB	
COCC(=O)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C2CC2)nn1	1549161847	NWQXKXCNMPQIBC-DMDPSCGWSA-N	296.327	-0.954	0	40	CBAB	
O=C(CN1C(=O)CC2(CCCC2)C1=O)N1CCNC1=O	9451719	NUVYKCFRWNZASL-UHFFFAOYSA-N	279.296	-0.143	0	40	CBAB	
C[C@@H](O)CNC(=O)C(=O)NCc1ccc(F)cc1	9912100	YPCCJPQKTLGIBH-MRVPVSSYSA-N	254.261	-0.061	0	40	CBAB	
CNS(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1	12920603	RXXBNIRORXIVSC-UHFFFAOYSA-N	278.355	-0.155	0	40	CBAB	
Cn1cc(C(=O)N2CCO[C@H](C(=O)O)C2)ccc1=O	19746430	BBSMAHJRSOHMBY-VIFPVBQESA-N	266.253	-0.689	0	40	CBAB	
O=C(NCCNc1cnccn1)c1ccc(O)nn1	29848470	SBSWBAVUWQTWIU-UHFFFAOYSA-N	260.257	-0.186	0	40	CBAB	
Cn1cc(C(=O)NC(C2CC2)C2CC2)c(=O)[nH]c1=O	40513600	XPTNCDDTWMPREI-UHFFFAOYSA-N	263.297	-0.008	0	40	CBAB	
CN1N=C(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)CCC1=O	41903664	SRHRWQVXNDLXGG-NSHDSACASA-N	287.341	-0.712	0	40	CBAB	
O[C@H](CNCCn1cccn1)CN1CCOCC1	42540659	RIPKEVGQDFQBEG-GFCCVEGCSA-N	254.334	-0.834	0	40	CBAB	
COc1c(CNC[C@H](O)CN2CCCC2=O)c(C)nn1C	58411969	HSIBJWDMQAHITO-NSHDSACASA-N	296.371	-0.190	0	40	CBAB	
O=C1C[C@H](NS(=O)(=O)c2cccc(F)c2)CN1	75158340	KYEBXDFGDGDVBE-QMMMGPOBSA-N	258.274	-0.008	0	40	CBAB	
CN(C)S(=O)(=O)N[C@@H]1CN(c2ccc(F)cc2)C1=O	96006736	DDRBEPUKLSUXIM-SNVBAGLBSA-N	287.316	-0.063	0	40	CBAB	
O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)N1CCOCC1	100001845	FPLBPRMBENXSGL-XKNYDFJKSA-N	253.254	-0.501	0	40	CBAB	
O=C(O)c1ccccc1N[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	104195814	TZQXBPJFWCSNDR-LNFKQOIKSA-N	269.253	-0.764	0	40	CBAB	
CN(C)S(=O)(=O)NCCn1ccc(-c2cnccn2)n1	253472292	LFZBLLDVHOYMJZ-UHFFFAOYSA-N	296.356	-0.264	0	40	CBAB	
CC(=O)N[C@H]1CCN(Cc2cncnc2)CC[C@@H]1O	257301165	RXGJUSDMSSGQOY-STQMWFEESA-N	264.329	-0.062	0	40	CBAB	
CCCn1nccc1C(=O)N[C@@H]1COC[C@@H](O)[C@H]1O	1615133049	USRAAFFKWHAKTF-IEBDPFPHSA-N	269.301	-0.857	0	40	CBAB	
NCCCO[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OCCCN	4792211	XFDLDISETPZLMX-KKOKHZNYSA-N	260.334	-0.748	0	40	CBAB	
OC[C@@H]1O[C@@H](n2cc3ccccc3n2)[C@@H](O)[C@@H]1O	5084593	FURJPRYYMKISSP-WHOHXGKFSA-N	250.254	-0.352	0	40	CBAB	
COc1ccc(/C=C\C(=O)NC(CO)(CO)CO)cc1	17285914	IDLFXLSNOZCJBN-DAXSKMNVSA-N	281.308	-0.460	0	40	CBAB	
O=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1cccnc1	19517912	QQAURFXMVZXLDX-VXNVDRBHSA-N	272.282	-0.710	0	40	CBAB	
Cc1noc(N)c1C(=O)OCc1nc(N)nc(N(C)C)n1	23076702	FXQCWBOCIXBUHH-UHFFFAOYSA-N	293.287	-0.245	0	40	CBAB	
CCNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	24926219	ZGQWQHXFVNVLGW-UHFFFAOYSA-N	262.269	-0.618	0	40	CBAB	
CS(=O)(=O)N1CCCC[C@H]1C(=O)NC[C@@H]1CCOC1	41939786	IQTNHTGKNSKLNA-QWRGUYRKSA-N	290.385	-0.047	0	40	CBAB	
O=C(O)c1nn(-c2ccc(F)cc2)c(=O)[nH]c1=O	44226608	POADQXDIBDIOPL-UHFFFAOYSA-N	251.173	-0.242	0	40	CBAB	
CCN(CC)S(=O)(=O)N[C@H](C)C(=O)N(C)C	58307929	IXPPJDPACPLTNC-MRVPVSSYSA-N	251.352	-0.361	0	40	CBAB	
CC1(C)CC(=O)N(CC(=O)N2CCCS2(=O)=O)C1=O	84673181	QLJWTBFSLVAYHG-UHFFFAOYSA-N	288.325	-0.666	0	40	CBAB	
CNC(=O)C1CCN(S(=O)(=O)c2cnn(C)c2)CC1	89386052	OMVAORHXLPIWGB-UHFFFAOYSA-N	286.357	-0.433	0	40	CBAB	
CC(C)N1C(=O)N[C@](C)([C@@H]2CCCN(CC(N)=O)C2)C1=O	89869718	MTAMKZFUQLENJX-QMTHXVAHSA-N	296.371	-0.097	0	40	CBAB	
CN(CC1=CCCOC1)C[C@@H](O)CN1CCOCC1	93583933	RCNMXJDOYPZOER-CQSZACIVSA-N	270.373	-0.042	0	40	CBAB	
CCOC(=O)C(C(=O)OCC)=C(N)NCCCO	100021160	PPRTZOFHEMSBIV-UHFFFAOYSA-N	260.290	-0.745	0	40	CBAB	
CC[C@@H]1CN(c2ccc3nnnn3n2)CCN1C[C@H](C)O	106906092	IRFNMUAAVIBSFO-WDEREUQCSA-N	291.359	-0.199	0	40	CBAB	
C[C@@H]1CN(C[C@@H](O)CNCCn2cccn2)C[C@@H](C)O1	106908546	LWTSVNIDTUGSTA-MCIONIFRSA-N	282.388	-0.057	0	40	CBAB	
O=C1C[C@H](C(F)(F)F)S(=O)(=O)C[C@@H](C(=O)O)N1	225806427	MQCHYVXLSULOKQ-IUYQGCFVSA-N	275.204	-0.695	0	40	CBAB	
O=C(Cn1ccc(C(F)(F)F)n1)N[C@@H]1CC[C@@H](O)[C@@H]1O	257240802	HVGNZWJWWKVFCD-BRDIYROLSA-N	293.245	-0.098	0	40	CBAB	
COc1nc(CNC(=O)c2cnc(C)cn2)nc(OC)n1	575603811	LGVSKFYCLDXUAJ-UHFFFAOYSA-N	290.283	-0.083	0	40	CBAB	
NC(=O)[C@@H]1CCCN1C(=O)Cn1nc(C2CC2)ccc1=O	575608548	OLROHIOZEJWCCZ-NSHDSACASA-N	290.323	-0.403	0	40	CBAB	
Cc1cnc(CNC(=O)[C@@H]2C[C@]3(CNCCO3)CO2)nc1	2056226127	KXISMMDHJXVWDN-FZMZJTMJSA-N	292.339	-0.451	0	40	CBAB	
CC(C)NC(=N)CCn1cnc2c1c(=O)n(C)c(=O)n2C	54273	IJPQVCAFLRFYKM-UHFFFAOYSA-N	292.343	-0.201	0	40	CBAB	biogenic
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1C(F)(F)F	56707	VSQQQLOSPVPRAZ-LYFYHCNISA-N	296.201	-0.804	0	40	CBAB	
CC(C)[C@H](NC(=O)[C@H]1CSC(C)(C)N1C=O)C(N)=O	1761411	BQJXZVUGNOVSRC-BDAKNGLRSA-N	287.385	-0.078	0	40	CBAB	
C[C@@H](CNC(=O)c1cnccn1)NC(=O)c1cnccn1	2114912	KKXSYSDYOZVJOU-VIFPVBQESA-N	286.295	-0.185	0	40	CBAB	
CC1CCN(C(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)CC1	3303246	HANXCHGKCVXKJE-UHFFFAOYSA-N	295.295	-0.522	0	40	CBAB	
Cc1ccc(NC(=O)[C@H](O)[C@H](O)[C@H](O)CO)cc1C	3897448	QNRFMBRRBOYLJH-IJLUTSLNSA-N	269.297	-0.683	0	40	CBAB	
C[C@H](c1nc(N)nc(N(C)C)n1)N1CCN(CCO)CC1	32850914	PLEUJMZJWZAOEN-SNVBAGLBSA-N	295.391	-0.809	0	40	CBAB	
COc1ncccc1CNC(=O)C1=NNC(=O)CC1	40432571	OEJAPFWPBQGIQJ-UHFFFAOYSA-N	262.269	-0.028	0	40	CBAB	
Cc1cc(C(=O)NC[C@H](C)O)n2ncc(C(N)=O)c2n1	40555950	BEGAPGUIKQPEMJ-ZETCQYMHSA-N	277.284	-0.753	0	40	CBAB	
Cc1ccc(S(=O)(=O)N[C@H]2CCNC2)cc1C(N)=O	52093515	ODOOYCOCLJAQIV-VIFPVBQESA-N	283.353	-0.266	0	40	CBAB	
CN1CCO[C@@H](CNCC(=O)NC2CCCC2)C1	72267933	ASVXSMZRXIKFIM-LBPRGKRZSA-N	255.362	-0.035	0	40	CBAB	
O=S(=O)([C@@H]1CCOC1)N1CCN2CCC[C@H]2C1	72287948	LPXICDKKMOXWKN-WDEREUQCSA-N	260.359	-0.115	0	40	CBAB	
CN1CCn2c(nnc2[C@H]2CCCN(CCO)C2)C1	72367753	VZSHSQVLHZQEHT-NSHDSACASA-N	265.361	-0.105	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)N2CCOCC2)[C@H](C)CO1	89930148	UDNZYOZZKAVGEU-NXEZZACHSA-N	264.347	-0.327	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)NCCOC)CC1	95461029	SIEGLNOOCGBCSC-LLVKDONJSA-N	259.350	-0.269	0	40	CBAB	
CC(C)CNC(=O)[C@H]1CCS(=O)(=O)[C@@H]2CNC[C@H]12	96250982	SCPSEHVKSMQTKF-HBNTYKKESA-N	274.386	-0.219	0	40	CBAB	
CNC(=O)NC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	102636605	MQJNTIKLLSXLFM-YUMQZZPRSA-N	267.285	-0.383	0	40	CBAB	
CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)CS(C)(=O)=O)CCO2	107775450	ZDBSRVMXPAWIDL-FOGDFJRCSA-N	291.369	-0.174	0	40	CBAB	
CN(C(=O)c1ccnn1C)[C@@H]1CCC[C@@H](O)[C@@H]1O	257240004	HRRQFFMYRJUPMK-FBIMIBRVSA-N	253.302	-0.234	0	40	CBAB	
Cc1cnn(CC(=O)N2CC[C@@](O)(CN(C)C)C2)c1	257271802	MZWAYUUNMXGRCV-CYBMUJFWSA-N	266.345	-0.283	0	40	CBAB	
CNC(=O)CN1CCC2(CC1)CN(C(C)=O)[C@](C)(CO)C2	257275855	NRFWHVWXJQPPMO-AWEZNQCLSA-N	297.399	-0.182	0	40	CBAB	
O=C(Cn1nc(C2CC2)ccc1=O)Nc1nc[nH]n1	575621471	XEFVZVUYVAVTFL-UHFFFAOYSA-N	260.257	-0.123	0	40	CBAB	
CN(C(=O)/C=C/c1ccnn1C)[C@@H]1CC[C@@H](O)[C@@H]1O	585289579	KHRQJSFDRORNIZ-SZXPGBEWSA-N	265.313	-0.224	0	40	CBAB	
CN(C)c1ncnc2c1ncn2C1=C(O)[C@H](N)[C@@H](CO)O1	1560405383	UHBLRILMIFQNKS-RNFRBKRXSA-N	292.299	-0.705	0	40	CBAB	
O=C1C=CC(=O)N1c1cccc(N2C(=O)C=CC2=O)n1	1679089	RIJSFLCTBDHBBS-UHFFFAOYSA-N	269.216	-0.060	0	40	CBAB	
O=C1C[C@@H](N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](CC4)[C@H]3C2=O)C(=O)N1	5368424	UXHWEELGHSNQLM-YUVUMCQZSA-N	274.276	-0.401	0	40	CBAB	
O[C@H]1[C@H](O)COCC[C@]1(O)CNCc1ccccc1	5437756	HLWVESJXAGZNCN-RDBSUJKOSA-N	267.325	-0.351	0	40	CBAB	
CN(C)S(=O)(=O)N(CC(N)=O)c1ccc(F)cc1	20244984	HLWBPJUOOOCFMO-UHFFFAOYSA-N	275.305	-0.076	0	40	CBAB	
Cc1nc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cn1C	50253057	ZUAPTCVOHGNQSH-MRVPVSSYSA-N	273.314	-0.034	0	40	CBAB	
O=c1[nH]nc2ccc(S(=O)(=O)N3CCOCC3)cn12	67244915	AXZNMMUKSBMKKT-UHFFFAOYSA-N	284.297	-0.957	0	40	CBAB	
CCNC(=O)N1C[C@@H]2OCC(=O)N(CCOC)[C@@H]2C1	67897622	WFJSEHRZOSMAEC-ZJUUUORDSA-N	271.317	-0.726	0	40	CBAB	biogenic,in-vitro
Cc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)nc(N(C)C)n1	72241173	FDTPZQLLKFKSJB-VIFPVBQESA-N	298.368	-0.232	0	40	CBAB	
CCOc1nc(=O)c(C)cn1[C@@H]1C[C@@H](O)[C@@H](CO)O1	230402715	ALVZYWVHJVQICM-BBBLOLIVSA-N	270.285	-0.409	0	40	CBAB	
COc1ccccc1C(=O)N1CCN(C)[C@@H](C(N)=O)C1	257306029	SSOZYNZFXABABR-LLVKDONJSA-N	277.324	-0.063	0	40	CBAB	
CO[C@H]1[C@H](CNC(=O)c2cnn(C)c2)COC[C@H]1OC	643585456	MIRKGGPTYDHMJE-UTUOFQBUSA-N	283.328	-0.174	0	40	CBAB	
CC(C)CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	182551	PLGUMQLRQZHBBL-UHFFFAOYSA-N	293.327	-0.794	0	40	CBAB	
CCCCNC(=O)[C@H](CONC(=O)OC)NC(C)=O	1584156	OJHNRUOGFVXRKV-VIFPVBQESA-N	275.305	-0.305	0	40	CBAB	
CC1(C)O[C@H]2CO[C@@H](c3[nH]nc4c(O)nc(=O)[nH]c34)[C@@H]2O1	4983326	FWAKSJVYBQFFSX-LVSIQRNOSA-N	294.267	-0.057	0	40	CBAB	in-vitro
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@@H]1F	8655163	SLWSQPYUSBXANQ-GOZTUDAPSA-N	254.221	-0.263	0	40	CBAB	
CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2NN)O1	19169720	DTSRGPJWVRYWEE-OEZYJKACSA-N	274.317	-0.154	0	40	CBAB	
Cn1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cn1	27937927	SBVHUJHPZXHLLP-UHFFFAOYSA-N	294.336	-0.003	0	40	CBAB	
NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@@H]1C(=O)O	43069997	BIZKIHUJGMSVFD-GHMZBOCLSA-N	291.307	-0.571	0	40	CBAB	
Cc1noc(CCCC(=O)N2CCNC(=O)C2)n1	46738522	UIOBFZCYJIRLMD-UHFFFAOYSA-N	252.274	-0.341	0	40	CBAB	
O=C(CCn1nnc2ccccc2c1=O)N1CC[C@H](O)C1	75092806	SDABZMYUIJTSTI-JTQLQIEISA-N	288.307	-0.225	0	40	CBAB	
C[C@@H](NC(=O)CN1CCS(=O)(=O)CC1)c1ccncc1	89910246	RVVRKPQQIBBZHN-LLVKDONJSA-N	297.380	-0.011	0	40	CBAB	
CC[C@H]1CN(C(=O)CNC(=O)OC)CCN1C[C@@H](C)O	89949206	JUDADZDEAQASPF-MNOVXSKESA-N	287.360	-0.354	0	40	CBAB	
Cn1cc(S(=O)(=O)CCN2CCNCC2)cn1	96524243	GTBVPVLXGUVCNV-UHFFFAOYSA-N	258.347	-0.901	0	40	CBAB	
COCCn1cc(NC(=O)CC[C@@H]2NC(=O)NC2=O)cn1	97915071	XRIPZEUHIISJLT-VIFPVBQESA-N	295.299	-0.544	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NC1CCCCC1	93299	MWPHSYJVHUXUFC-UHFFFAOYSA-N	287.341	-0.017	0	40	CBAB	
CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	2507924	YBAFDPFAUTYYRW-YUMQZZPRSA-N	260.290	-0.206	0	40	CBAB	endogenous,in-man
CN1CCN(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)CC1	6126035	RKFNFMGCNUMUJY-GHMZBOCLSA-N	267.329	-0.068	0	40	CBAB	
O=C1CN(S(=O)(=O)c2ccc3c(c2)CCO3)CCN1	40461024	DVXACUKTRBHANX-UHFFFAOYSA-N	282.321	-0.258	0	40	CBAB	
CCN1C[C@H](C(=O)NC(C)(C)C(=O)OC)CC1=O	46217841	AVFOFZNPOQTUMC-MRVPVSSYSA-N	256.302	-0.077	0	40	CBAB	
C[C@H](Cn1cccn1)NCc1cc(=O)n(C)c(=O)n1C	49075961	YUVRDAXUDSDAGI-SNVBAGLBSA-N	277.328	-0.541	0	40	CBAB	
C[C@@H](CNC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)O	54310778	KVLCBSOYFYKOFI-YUMQZZPRSA-N	278.330	-0.753	0	40	CBAB	
COC(=O)[C@H](NC(=O)CN1C(=O)CN(C)C1=O)C(C)(C)C	75141424	GIXPJSWPDMZWKH-JTQLQIEISA-N	299.327	-0.416	0	40	CBAB	
COCCN1C[C@H](C(=O)N2C[C@@H](C)[C@@H](N(C)C)C2)CC1=O	78895466	RSVVPZMVKADPRZ-UPJWGTAASA-N	297.399	-0.110	0	40	CBAB	
Cc1ccc(N)c(=O)n1CC(=O)N1CCOCC1	95097748	GJKOBRQBONVJQZ-UHFFFAOYSA-N	251.286	-0.402	0	40	CBAB	
Cc1ccnc(N2CCN(C(=O)[C@@H](C)O)CC2)n1	95980040	OVNDCEFVTGSDPB-SNVBAGLBSA-N	250.302	-0.186	0	40	CBAB	
OC[C@H](O)[C@H](O)[C@H](O)[C@@H]1NN=C(c2ccccc2)S1	102058554	BRMZRFPIECCNCT-QFOLPQNPSA-N	284.337	-0.914	0	40	CBAB	
O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1ccccn1	217411666	JMSOUTNKVHKYSF-JGVFFNPUSA-N	269.351	-0.058	0	40	CBAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(O)ncn1	225525773	ZRVLZULVPUYXIC-LURJTMIESA-N	257.271	-0.901	0	40	CBAB	
CO[C@@H]1CN(S(=O)(=O)N(C)C)Cc2ccnn2C1	247978476	WSSNFPWVHDXMHQ-SNVBAGLBSA-N	274.346	-0.480	0	40	CBAB	
COC(=O)[C@@]12[C@H](C(C)=O)O[C@@H](C[C@H](O)[C@@H]1O)[C@@H]2C	257624612	XOZSSHRNIMMPOJ-NRFIQPBSSA-N	258.270	-0.736	0	40	CBAB	biogenic,in-vitro
CN(C)C(=O)C[C@H]1CN(C(=O)/C=C/c2cnc[nH]2)C[C@@H]1O	585289373	QIVNLAZVFKCQDM-BMPPAVAUSA-N	292.339	-0.280	0	40	CBAB	
CN(C)S(=O)(=O)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1	1251069725	IOLYAYLGTCUPNQ-QWRGUYRKSA-N	297.384	-0.349	0	40	CBAB	
COC(=O)C1=C[C@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)C1	2332243414	TVSOEUIAWZLPDM-BUJSFMDZSA-N	260.242	-0.930	0	40	CBAB	
Cn1c(N)c([C@@H]2OC(=O)c3ccccc32)c(=O)n(C)c1=O	1556872	RAONJNCGOKQKBE-SNVBAGLBSA-N	287.275	-0.074	0	40	CBAB	
O=C1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1	5120207	YAEBOGQAHGKFIK-UHFFFAOYSA-N	298.320	-0.422	0	40	CBAB	
CN(C)C(=O)CNS(=O)(=O)N1CCCCCC1	8749275	FJQUWEQLJRWHBX-UHFFFAOYSA-N	263.363	-0.215	0	40	CBAB	
Cn1cc(CNC(=O)c2c(C(=O)O)cnn2C)cn1	12357936	ARDKKCGOIAREPU-UHFFFAOYSA-N	263.257	-0.218	0	40	CBAB	
CC(=O)[C@H]1Sc2nnc(CCC(=O)O)c(=O)n2N=C1C	19689551	QTAOPGAPIVEWSU-VIFPVBQESA-N	296.308	-0.057	0	40	CBAB	
C/C=C/CN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C	36696121	DHBVJJZVDVNQCL-SNAWJCMRSA-N	275.312	-0.170	0	40	CBAB	
CCC[C@@H](C(=O)OCCNS(C)(=O)=O)N(C)C	95456258	YBNSFWYTUSRBGQ-VIFPVBQESA-N	266.363	-0.191	0	40	CBAB	
Cn1c(N2C[C@H]3CC[C@H]2C3)nc2c1c(=O)[nH]c(=O)n2C	108067162	NMSIRMQERTWBJI-YUMQZZPRSA-N	275.312	-0.051	0	40	CBAB	
COC(=O)[C@@H](N)Cc1cccc(S(N)(=O)=O)c1	167421855	BQJVDEJGLZZZSB-VIFPVBQESA-N	258.299	-0.623	0	40	CBAB	
O=C(NC[C@@H](O)Cn1ccccc1=O)c1cnccn1	206888298	YPZQCVJFQULZCZ-SNVBAGLBSA-N	274.280	-0.571	0	40	CBAB	
Nc1ncc(C2=NO[C@H](C(=O)N3CCOCC3)C2)cn1	226079584	MFMIPQNWVZUGJN-JTQLQIEISA-N	277.284	-0.589	0	40	CBAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(N)CN	242538702	JCOHYBPQAGZKPP-JHJVBQTASA-N	298.364	-0.028	0	40	CBAB	
Nc1nnn(Cc2cn(Cc3ccccc3)nn2)n1	409022714	QEAOBKRRUBCNFM-UHFFFAOYSA-N	256.273	-0.057	0	40	CBAB	
CN1C[C@@]2(CCN(C(=O)CN3CCCC3)C2)COCC1=O	2037985075	XBWDNPJVNSFFJI-OAHLLOKOSA-N	295.383	-0.211	0	40	CBAB	
CCOc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	4353126	IQDPMHYKFXFJND-RYMFRWLXSA-N	299.323	-0.703	0	40	CBAB	
COc1cc(C(=O)N[C@@H](CO)C(=O)O)cc(OC)c1OC	5720165	NHCKBRBBKLUKHB-QMMMGPOBSA-N	299.279	-0.112	0	40	CBAB	
C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCNC2=O)C1=O	8726338	DNSFRWHPDUCKBJ-GFCCVEGCSA-N	280.284	-0.741	0	40	CBAB	
CCCCOC[C@@H](O)CN1CCN(CCO)CC1	22802842	FCVRACRBWIGLJQ-ZDUSSCGKSA-N	260.378	-0.226	0	40	CBAB	
COc1ccc(NC(=O)C(=O)NC[C@H](C)O)cn1	40267351	ZAOWKBOUARCOSC-ZETCQYMHSA-N	253.258	-0.474	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)N2CC[C@H](N)C2)C[C@@H](C)O1	50242361	XSYYGWPTRMLMRF-BBBLOLIVSA-N	263.363	-0.627	0	40	CBAB	
O=C1CN(C[C@@H](O)COc2ccc3c(c2)OCO3)CCN1	63482251	KCNAKDTWBZMZMK-SNVBAGLBSA-N	294.307	-0.413	0	40	CBAB	
CN(CC(=O)N[C@H]1CCc2nccn2C1)S(C)(=O)=O	69974109	OUFHXCJULOWFLL-VIFPVBQESA-N	286.357	-0.795	0	40	CBAB	
Cc1cc(C)n(C2CN([C@@H]3CS(=O)(=O)C[C@@H]3O)C2)n1	71880690	CRQBUXKREFCQBQ-NEPJUHHUSA-N	285.369	-0.485	0	40	CBAB	
CN1CCN(CCCN(C)CC(=O)N(C)C)CC1	89382688	DICMSHWZZQDQKF-UHFFFAOYSA-N	256.394	-0.356	0	40	CBAB	
CN(C[C@@H](O)C(F)(F)F)S(=O)(=O)c1cn(C)cn1	95462097	WFECNGDPBCAAQS-ZCFIWIBFSA-N	287.263	-0.036	0	40	CBAB	
Cn1nc(C(=O)N[C@@H]2CC[C@H]3OCCO[C@H]3C2)ccc1=O	245174027	YGWXDVNLVXMWRX-JLLWLGSASA-N	293.323	-0.153	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)COc2ccccc2)CCN1C	257325574	WTODMJIIFWGMPO-ZDUSSCGKSA-N	291.351	-0.046	0	40	CBAB	
CCN(CC)CCn1c(=O)n(C)c(=O)c2[nH]cnc21	485868	GNAKURVGRYCMKS-UHFFFAOYSA-N	265.317	-0.235	0	40	CBAB	biogenic
CCOc1ccc(-n2ccn(CC(N)=O)c(=O)c2=O)cc1	4570010	FSUJNFBQIBNHME-UHFFFAOYSA-N	289.291	-0.117	0	40	CBAB	
COc1cc(NC(=O)CCn2cnnn2)nc(OC)n1	4743877	TXHHRLBOKOKGSO-UHFFFAOYSA-N	279.260	-0.491	0	40	CBAB	
NS(=O)(=O)CCN1CCN(c2ccccc2O)CC1	69951780	GLHMRFPTHIXUGI-UHFFFAOYSA-N	285.369	-0.197	0	40	CBAB	
C[C@@H](O)CN1CCN(C(=O)COc2cccnc2)CC1	72253327	BRGPQDGNFOSMAX-GFCCVEGCSA-N	279.340	-0.015	0	40	CBAB	
C[C@H](O)CNC(=O)NC[C@@H]1CCS(=O)(=O)C1	89901017	BDJCOBFACLPKPO-YUMQZZPRSA-N	250.320	-0.899	0	40	CBAB	
COCCN1CCC(CNC(=O)CCNC(C)=O)CC1	89954688	KUAXVQYMRILFCK-UHFFFAOYSA-N	285.388	-0.013	0	40	CBAB	
CC(=O)NCC(=O)N1CCN(C)c2ncccc2C1	96069174	BYZDCGXJMUMKJL-UHFFFAOYSA-N	262.313	-0.004	0	40	CBAB	
COc1ccc(S(N)(=O)=O)c(OC)c1OCC(N)=O	226794806	ZTYDZLPBCHIFCH-UHFFFAOYSA-N	290.297	-0.785	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CCOC[C@@H]2c2ccn[nH]2)c1	257297884	RJEMENOPIDVYJD-SNVBAGLBSA-N	297.340	-0.095	0	40	CBAB	
CCN1C(=O)CO[C@@H]2CN(C(=O)c3cc(OC)no3)C[C@H]21	1565548691	IFEJOQBMBPTUCE-PSASIEDQSA-N	295.295	-0.245	0	40	CBAB	
NC(=O)C(C(N)=O)[C@@H]1OC(=O)C(Cl)=C1Cl	3102184	NQHJCKHQUQLYDV-BYPYZUCNSA-N	253.041	-0.812	0	40	CBAB	
C[C@@]1(NC(=S)Nc2nc(N)n[nH]2)CCS(=O)(=O)C1	5493365	ZROLAEDVTBRMMA-MRVPVSSYSA-N	290.374	-0.750	0	40	CBAB	
CN(CC(N)=O)S(=O)(=O)c1ccc2c(c1)OCCO2	12748385	NGWRGMCQBLKMRF-UHFFFAOYSA-N	286.309	-0.436	0	40	CBAB	
O=C(Nc1cn[nH]c1)C1=CN2CCS(=O)(=O)N=C2C=C1	40512166	CIFSNMHMKADKCK-UHFFFAOYSA-N	293.308	-0.154	0	40	CBAB	
Cc1cc(C)n(CCNC(=O)CN2C(=O)CCC2=O)n1	44158776	LFCCYVXLWISPJV-UHFFFAOYSA-N	278.312	-0.235	0	40	CBAB	
CCS(=O)(=O)N1CCN(CC(=O)NC(C)C)CC1	53645005	FQZUYHAMODLEBQ-UHFFFAOYSA-N	277.390	-0.522	0	40	CBAB	
Cc1nnc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)s1	59387056	PUFYHDRSSIPATR-UHFFFAOYSA-N	253.243	-0.525	0	40	CBAB	
C[C@@H](CN1CCOCC1)NC(=O)NCc1cc[nH]n1	89900525	AXDNRTTYUKETFO-JTQLQIEISA-N	267.333	-0.070	0	40	CBAB	
Cn1cc(N2CCC[C@@H](N3CCNCC3)C2=O)cn1	95348329	SRKFIZYPCNBXMM-GFCCVEGCSA-N	263.345	-0.179	0	40	CBAB	in-vitro
COCC(=O)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1	96055828	JMEMRSXLNXDANF-MNOVXSKESA-N	288.369	-0.200	0	40	CBAB	
COCCN1C[C@@H]2CN(CC(=O)N(C)C)C[C@@H]2C1=O	96244971	YCIXFVFGIJXTTC-QWRGUYRKSA-N	269.345	-0.889	0	40	CBAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N3CCCO[C@@H]3[C@@]23C=C[C@H]1O3	100002460	IUOYQEHMOHDDDU-AHMPOZRISA-N	251.238	-0.401	0	40	CBAB	
COC(=O)C12[C@@H]3C=C[C@H](O3)C1(C(=O)OC)[C@@H]1C=C[C@@H]2O1	104145673	GLEMMZWXHHUZFE-OBCSCLNOSA-N	278.260	-0.020	0	40	CBAB	
O=C1NCCN1C(=O)N1CC[C@@H](N2C(=O)COC2=O)C1	225703035	OXPVZSQNMPPZLK-SSDOTTSWSA-N	282.256	-0.815	0	40	CBAB	
NC(=O)C(=O)NC[C@](O)(c1ccccc1)C1CCOCC1	575611584	GJCOXIWBTHDFQU-HNNXBMFYSA-N	292.335	-0.098	0	40	CBAB	
CN1CCO[C@@H]2CN(C(=O)c3ccc(O)nn3)C[C@@H]2C1	1614940615	RKZHSWXRCOFVKF-GXSJLCMTSA-N	278.312	-0.415	0	40	CBAB	
CC(C)C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O	1786139	JYOAXOMPIXKMKK-SFYZADRCSA-N	259.306	-0.805	0	40	CBAB	endogenous,in-man
COC(=O)[C@@H]1C[C@H](O)CN1C[C@H](O)C(F)(F)F	4398260	OFCMVPOHBJFJAO-ACZMJKKPSA-N	257.208	-0.482	0	40	CBAB	
CSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4556965	ZDRFDHHANOYUTE-IZCITBFLSA-N	298.324	-0.840	0	40	CBAB	
C[C@@H](O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	5106454	LLURZZQATGMQGS-OJRKOUOBSA-N	298.291	-0.344	0	40	CBAB	
C[C@H](C(=O)NC(=O)NC(C)(C)C)N1CCNC(=O)C1	14118528	HERLLLUCSQFANU-MRVPVSSYSA-N	270.333	-0.569	0	40	CBAB	
CCOC(=O)N1CCN(CC(=O)N[C@H](C)COC)CC1	15258599	FTAXGISJZPAZBY-LLVKDONJSA-N	287.360	-0.088	0	40	CBAB	
CCN1CCN(CC(=O)N(CCOC)CCOC)CC1	22585864	SFWATOOLJVVAFG-UHFFFAOYSA-N	287.404	-0.255	0	40	CBAB	
CCNC(=O)CN1CCN([C@@H]2C[C@H](C)OC2=O)CC1	71852581	SGKDCOXGEOXTGW-WDEREUQCSA-N	269.345	-0.556	0	40	CBAB	
Cc1n[nH]c([C@@H]2CN(CCCS(N)(=O)=O)CCO2)n1	76048568	MTRKADUFYVAAMV-VIFPVBQESA-N	289.361	-0.835	0	40	CBAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)COC)C2	306126278	DRHDPDHTVRCXIA-JTQLQIEISA-N	291.369	-0.315	0	40	CBAB	
CN(C)c1nccc(N2CCN([C@H]3COC[C@@H]3O)CC2)n1	361310890	VDUHMRFKLACUOP-RYUDHWBXSA-N	293.371	-0.576	0	40	CBAB	
CCc1nnc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)s1	575425298	XULUAPIMDSRAFJ-RITPCOANSA-N	288.354	-0.204	0	40	CBAB	
Cn1nnnc1NN(c1nnnn1C)C1C=CCC=C1	1564261	SOPIJHDQPILZQN-UHFFFAOYSA-N	274.292	-0.548	0	40	CBAB	
Cc1cn([C@@H]2CC[C@@](CO)(CF)O2)c(=O)[nH]c1=O	1650860	FKVYQXLAWWGQES-KWQFWETISA-N	258.249	-0.145	0	40	CBAB	
Cc1nn(C)c(=O)c(C(=O)N2CSC[C@@H]2C(=O)O)c1C	36979342	FVHAALDTGXCVCG-MRVPVSSYSA-N	297.336	-0.003	0	40	CBAB	in-vitro
CSCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O	44973218	VWMMWBHDEJHZRW-UHFFFAOYSA-N	255.299	-0.001	0	40	CBAB	
COCCNC(=O)[C@@H]1CC(=O)N(c2cnn(C)c2)C1	96192274	PKCIXRQXTMDNQV-SECBINFHSA-N	266.301	-0.464	0	40	CBAB	
CCS(=O)(=O)NC[C@@H]1COCc2c(C)nnn2C1	96199362	JZJDRHJHOQCRHZ-VIFPVBQESA-N	274.346	-0.328	0	40	CBAB	
Cc1cn2c(n1)CC[C@H](NC(=O)Cn1cnnn1)C2	97199071	OTSASCXRAASCNV-VIFPVBQESA-N	261.289	-0.691	0	40	CBAB	
CC(=O)N1CCO[C@H]2CCN(C(=O)c3ccn(C)n3)C[C@@H]21	108526913	RZCNBAUWDBSKLD-STQMWFEESA-N	292.339	-0.118	0	40	CBAB	
C[C@H](C(=O)NC1CC1)N1CCN(Cc2ncnn2C)CC1	157523000	JWAGFNZHGXAJSQ-LLVKDONJSA-N	292.387	-0.400	0	40	CBAB	
Cc1nc(S(=O)(=O)N2CC[C@@H](n3nccn3)C2)cn1C	253472287	LFLOUDRQBIYYAS-SNVBAGLBSA-N	296.356	-0.044	0	40	CBAB	
COCC(=O)N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O	257212275	CCPYWEYQZGEXHN-NQBHXWOUSA-N	272.345	-0.637	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN1C(=O)c1ccccn1	257335778	YLVAFBVLFODADS-LLVKDONJSA-N	262.313	-0.416	0	40	CBAB	
O=C(O)C[C@H](NC(=O)c1cncc(O)c1)C(=O)O	352052	XPFQUMLTXVUNGI-ZETCQYMHSA-N	254.198	-0.555	0	40	CBAB	biogenic
COc1ccc(/C=C/C(=O)NC(CO)(CO)CO)cc1	1633914	IDLFXLSNOZCJBN-QPJJXVBHSA-N	281.308	-0.460	0	40	CBAB	
O=C(NC[C@@H]1CCCO1)C(=O)NC[C@@H]1CCCO1	3079883	ZZNOSDFZUXPZIS-UWVGGRQHSA-N	256.302	-0.423	0	40	CBAB	
NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O	4822618	WUGWUQVMPOHXKQ-LYFYHCNISA-N	250.262	-0.984	0	40	CBAB	in-vitro
O=C1[C@H]2[C@@H]3C[C@H]([C@@H]2C(=O)N1c1ccccc1O)[C@@H](O)[C@H]3O	5344673	HQQDXKDIQWQEPU-XQBBVLOMSA-N	289.287	-0.131	0	40	CBAB	
Cc1ccc(NC(=O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc1C	13302651	QNRFMBRRBOYLJH-SDDRHHMPSA-N	269.297	-0.683	0	40	CBAB	
Cn1c(N)c([C@H](CN)c2ccccc2)c(=O)n(C)c1=O	26422952	QJGADYDDPBQDRT-SNVBAGLBSA-N	274.324	-0.243	0	40	CBAB	
COc1ncccc1NC(=O)C(=O)NC[C@@H](C)O	44920318	MZILGNDPBUYLEE-SSDOTTSWSA-N	253.258	-0.474	0	40	CBAB	
O=C(O)[C@H]1COCCN1C(=O)CCn1ccccc1=O	88373550	ZNYDLJWYTDPNBQ-SNVBAGLBSA-N	280.280	-0.450	0	40	CBAB	
O=S(=O)(NCC(F)(F)F)NC1CCNCC1	95942566	GCSIWSJDOWEUEZ-UHFFFAOYSA-N	261.269	-0.275	0	40	CBAB	
CC(=O)N[C@H]1CCN(CC(=O)N2CCCC2)CC[C@@H]1O	257222560	DTSVWRAPMJSHFC-STQMWFEESA-N	283.372	-0.430	0	40	CBAB	
NC(=O)[C@H]1CN(C(=O)c2ccc(C(=O)O)cc2)CCO1	262320426	RRNRGOBLENYKBZ-SNVBAGLBSA-N	278.264	-0.289	0	40	CBAB	
CC(=O)Nc1cc(O)c2c(=O)n(C)c(=O)n(C)c2n1	340925	LQOZDVBDUKWAPR-UHFFFAOYSA-N	264.241	-0.704	0	40	CBAB	
CSc1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4962548	ULAFTYMEZPGDOI-KIKITERTSA-N	297.336	-0.235	0	40	CBAB	
Nc1nonc1C(=O)NCCNCc1ccco1	7519494	NKCQWKPNWUBLHP-UHFFFAOYSA-N	251.246	-0.236	0	40	CBAB	
CCCCNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	12972710	PIYJTQDBKGUHAF-UHFFFAOYSA-N	275.330	-0.838	0	40	CBAB	
CS(=O)(=O)NCCCn1c(=O)[nH]c2ccccc2c1=O	29303407	MFODVXMYOXPUKH-UHFFFAOYSA-N	297.336	-0.371	0	40	CBAB	
CC[C@@H](CO)N1CCN(CC(=O)NC(C)C)CC1	76089639	HITGFRDWAPWXGQ-LBPRGKRZSA-N	257.378	-0.101	0	40	CBAB	
CC(=O)NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O	77263776	RECQRAHWCYBKHU-UTUOFQBUSA-N	258.318	-0.981	0	40	CBAB	biogenic,in-vitro
NS(=O)(=O)c1cccnc1N1CCC[C@H](CO)C1	78524674	BIRKKMJWVWTXAE-VIFPVBQESA-N	271.342	-0.062	0	40	CBAB	
C[C@H](NCC(=O)N1CCNC1=O)[C@H](C)n1cccn1	95389591	GYWWROWPEIPRER-UWVGGRQHSA-N	265.317	-0.026	0	40	CBAB	
COc1ncnc2c1CN(c1ccc3nnnn3n1)CC2	97202381	ZGPWCWJRURFSJO-UHFFFAOYSA-N	284.283	-0.119	0	40	CBAB	
C[S@@](=O)(=S)OCCO[S@](C)(=O)=S	114100137	ZPYJHBMMQRTJNL-RYUDHWBXSA-N	250.388	-0.398	0	40	CBAB	
CCOC(=O)C1=C(C)N[C@]2(O)C[C@H]1[C@H]1CO[C@H]2O1	198761887	LDDHTUPCTRYBLL-VVJJBPBLSA-N	255.270	-0.123	0	40	CBAB	
CO[C@@H]1CN(CC(=O)N(C)C)Cc2ccnn2C1	247950647	BVUPAWJNUFDGBD-LLVKDONJSA-N	252.318	-0.198	0	40	CBAB	
NC(=O)C(=O)NCC1CCN(c2ncc(F)cn2)CC1	252480032	BSNABXDQGCCILJ-UHFFFAOYSA-N	281.291	-0.566	0	40	CBAB	
Cc1nonc1CC(=O)N1CC[C@@H]2OCC(=O)N[C@H]2C1	257252294	JUGOWGJOFCDNNJ-UWVGGRQHSA-N	280.284	-0.964	0	40	CBAB	
CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)c3cc[nH]n3)C[C@H]12	1565547697	MHWOGKDFDAJQNF-IONNQARKSA-N	277.284	-0.675	0	40	CBAB	
OC[C@@H]1O[C@H](Oc2ccc(Cl)cc2)[C@@H](O)[C@H](O)[C@@H]1O	488713	VTNZLQTUEWINQW-KNZXXDILSA-N	290.699	-0.481	0	40	CBAB	
COC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)OC	1675909	LEQHUVYJJLWQQU-YUMQZZPRSA-N	262.214	-0.804	0	40	CBAB	
CC(C)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO	2398777	QUDJWEZBIMJMKH-UHFFFAOYSA-N	281.316	-0.517	0	40	CBAB	
COc1ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H](C)O)cc1	2641148	VJAHSOIECXJUPQ-GMSGAONNSA-N	289.309	-0.193	0	40	CBAB	
C[C@H]1CN(S(C)(=O)=O)[C@@H](C)CN1S(C)(=O)=O	2749867	QANUXDWPXCLSQB-YUMQZZPRSA-N	270.376	-0.700	0	40	CBAB	
CC[C@H](C)NC(=O)COC(=O)C1=NNC(=O)CC1	6046999	AWTYFRGTFRLGEE-ZETCQYMHSA-N	255.274	-0.290	0	40	CBAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccccc1F	12913680	UVOSFZVHQDQOAN-UHFFFAOYSA-N	277.255	-0.008	0	40	CBAB	
Cc1cnc(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)cn1	29207118	DIJAXLZFOYQMNT-SNVBAGLBSA-N	298.368	-0.061	0	40	CBAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1n[nH]cc1Cl	35670691	ZBMSJOFTSPEPOQ-RXMQYKEDSA-N	263.706	-0.020	0	40	CBAB	
C[C@]1(NC(=O)N2CCN(C=O)CC2)CCS(=O)(=O)C1	40166475	PGQCYMTZRVRAQW-NSHDSACASA-N	289.357	-0.953	0	40	CBAB	
NC(=O)CNC(=O)c1coc(NC(=O)c2ccco2)n1	62023046	WWGVCEFYPGRHML-UHFFFAOYSA-N	278.224	-0.265	0	40	CBAB	
Cn1cccc1[C@@H](O)CNC(=O)C(=O)Nc1ccon1	75155137	KCQGYCMCEKFSBW-VIFPVBQESA-N	278.268	-0.199	0	40	CBAB	
NS(=O)(=O)[C@H]1CCCN(C(=O)N2CCOCC2)C1	85963670	FUSPGOZRMCYNAR-VIFPVBQESA-N	277.346	-0.809	0	40	CBAB	
CN(C)C(=O)COC[C@H]1CN(C(N)=O)Cc2nccn2C1	96066846	URPNBERIFVIMNX-SNVBAGLBSA-N	295.343	-0.502	0	40	CBAB	
CCn1cc(NC(=O)CC[C@H]2NC(=O)NC2=O)cn1	97729976	ZXJNWDQGOWQNRI-MRVPVSSYSA-N	265.273	-0.170	0	40	CBAB	
Cn1cc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)cn1	257272277	NBTHDKDWEKVVHC-VHSXEESVSA-N	264.285	-0.850	0	40	CBAB	
O=C(COC[C@@]12CNC[C@@H]1COC2)N1CCCC1	306139881	UDJKNZJZQRUQPB-YPMHNXCESA-N	254.330	-0.139	0	40	CBAB	
CC(C)(C)OC(=O)N1CCNC2(C1)CS(=O)(=O)C2	306145606	KGQGVGCYGWFOAP-UHFFFAOYSA-N	276.358	-0.006	0	40	CBAB	
CNC(=O)C[C@@]1(O)COCCN(Cc2ccc(F)cn2)C1	585280004	VOYCRODNLBILPC-AWEZNQCLSA-N	297.330	-0.080	0	40	CBAB	
CN1CCC[C@@H](NC(=O)N2CCO[C@H](C(=O)O)C2)C1=O	626776126	HYXDVSLPVVDWKQ-BDAKNGLRSA-N	285.300	-0.898	0	40	CBAB	
CN1CCC[C@H](NC(=O)N2CCO[C@H](C(=O)O)C2)C1=O	626776128	HYXDVSLPVVDWKQ-IUCAKERBSA-N	285.300	-0.898	0	40	CBAB	
O[C@H]1COC[C@@H]1N1CCN(c2ccncn2)CC1	2087120999	YILGTLLHZOSBLD-QWRGUYRKSA-N	250.302	-0.642	0	40	CBAB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O	874512	LYBZUTGQYQWJQH-RCOVLWMOSA-N	277.273	-0.062	0	40	CBAB	
O=C(COc1ccc(-n2cnnn2)cc1)N1CCNC1=O	7251251	KOGMLDYFIXAKOV-UHFFFAOYSA-N	288.267	-0.407	0	40	CBAB	
O=C(C[C@H](NCCO)C(=O)O)Nc1ccc(C(=O)O)cc1	16778890	NTCVUMHYBCEWFD-JTQLQIEISA-N	296.279	-0.252	0	40	CBAB	
CC(C)NS(=O)(=O)c1ccc(N2CCNC(=O)C2)nc1	24528610	NJILSGBTIUTWMS-UHFFFAOYSA-N	298.368	-0.296	0	40	CBAB	
COCCN(CC(=O)NC(N)=O)Cc1ccco1	26448706	QYNNUPTYBQFKBO-UHFFFAOYSA-N	255.274	-0.077	0	40	CBAB	
C[C@@H](C(=O)NC(N)=O)N1CCN(C(=O)C2CCCC2)CC1	29661907	GMRRQVGCTWKHGR-JTQLQIEISA-N	296.371	-0.096	0	40	CBAB	
C[C@@H]1COCCN1S(=O)(=O)N1CCCC[C@@H]1C(=O)O	37656697	KDNQVQWMYZUJST-NXEZZACHSA-N	292.357	-0.109	0	40	CBAB	
COC(=O)N1CCC(CNC(=O)C(=O)NC2CC2)CC1	43941785	ZABRKIPRLWOLEK-UHFFFAOYSA-N	283.328	-0.140	0	40	CBAB	
O=C([C@@H]1CCS(=O)(=O)C1)N1CCC[C@H](n2cncn2)C1	72272195	FEVDPGMJABPQJK-MNOVXSKESA-N	298.368	-0.124	0	40	CBAB	
CN(CC(=O)NCc1cnn2ccccc12)S(C)(=O)=O	75162878	QRJLXIGAPSFKNM-UHFFFAOYSA-N	296.352	-0.158	0	40	CBAB	
CCOC(=O)CN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	100001866	HLRQJAXOZIIORA-UFAOYGAJSA-N	281.264	-0.584	0	40	CBAB	
CN1C(=O)[C@@H](NC(=O)C(=O)NCCCO)c2ccccc21	101454820	GVORGDVWPQAZLI-NSHDSACASA-N	291.307	-0.681	0	40	CBAB	
CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)NC(=O)[C@H]12	197910865	WVLMWQONYHDZJY-RVBSWOSCSA-N	295.247	-0.965	0	40	CBAB	
COC(=O)c1cc(=O)n2nc(C)c(=O)nc2s1	8535853	JJPBUUBBVJMNBF-UHFFFAOYSA-N	253.239	-0.394	0	40	CBAB	
O=C(N1CCOCCOCCOCC1)N1CCOCC1	12363413	SFYCIXBVHFZXHH-UHFFFAOYSA-N	288.344	-0.196	0	40	CBAB	
CC1CCN(CCOC[C@H](O)CNS(=O)(=O)O)CC1	19535566	RQAWTAWCXJBOTK-LLVKDONJSA-N	296.389	-0.512	0	40	CBAB	
CC(C)NC(=O)CN1CCN([C@H](C)C(=O)O)CC1	51659441	LDEBFXIQMLMNIH-SNVBAGLBSA-N	257.334	-0.398	0	40	CBAB	
CC1(C)NC(=O)N(CCN[C@H]2CCc3ncnn3C2)C1=O	71871740	BSUJFDVEBDICSN-VIFPVBQESA-N	292.343	-0.487	0	40	CBAB	
C[C@H](Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C)C(=O)O	85554815	WVSBROBJIWYPOF-YFKPBYRVSA-N	298.324	-0.464	0	40	CBAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCC(O)CC1	89819381	JWLQUWWKGLAROV-VIFPVBQESA-N	276.358	-0.413	0	40	CBAB	
O=C1[C@@H]2[C@@H](C(=O)N1[C@@H]1CCS(=O)(=O)C1)[C@H]1C=C[C@H]2C1	100382587	LFQGTPUPHNZRTJ-HHKYUTTNSA-N	281.333	-0.019	0	40	CBAB	
C[C@H]1CO[C@H](C)CN1Cc1cc(=O)n(C)c(=O)n1C	106049029	CBWSVGPMAFRUOM-VHSXEESVSA-N	267.329	-0.307	0	40	CBAB	
CNC(=O)[C@@H]1CNCCN1C(=O)Cc1csc(C)n1	257262730	LMPHJVYJNHEKGG-JTQLQIEISA-N	282.369	-0.460	0	40	CBAB	
CN(C)c1nccc(N2CCN([C@@H]3COC[C@@H]3O)CC2)n1	361310877	VDUHMRFKLACUOP-NEPJUHHUSA-N	293.371	-0.576	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)C2(N)CCCC2)C1	585182315	BYKDRFOYFRTEBZ-LLVKDONJSA-N	282.388	-0.606	0	40	CBAB	
O=C(O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1cccs1	2557505	GPQQYSLEPAAZBE-NKWVEPMBSA-N	277.323	-0.043	0	40	CBAB	
CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O	2561145	DJCKGFCBPDMHBL-RYUDHWBXSA-N	279.340	-0.112	0	40	CBAB	
C[C@H]1NC(=S)N(Cc2nnc3n2CCC3)C1=O	12985548	VDSNDKTUDYXDQW-ZCFIWIBFSA-N	251.315	-0.171	0	40	CBAB	
CC(=O)N1CCN(CC(=O)NC(=O)NC2CC2)CC1	16334945	LNMMXVSSSUGEOF-UHFFFAOYSA-N	268.317	-0.861	0	40	CBAB	
O=C(c1ccc(-n2cnnn2)cc1)N1CCNCC1	20282279	ILTDRUPVTKOLMV-UHFFFAOYSA-N	258.285	-0.292	0	40	CBAB	in-vitro
Cn1ncc2c(Nc3cnn(CC(N)=O)c3)ncnc21	48836641	JHTRBJVRDDPMLK-UHFFFAOYSA-N	272.272	-0.211	0	40	CBAB	
COCCN(CC(N)=O)S(=O)(=O)N1CCC[C@@H](C)C1	58196853	PTQKUQOGLMSGQB-SNVBAGLBSA-N	293.389	-0.603	0	40	CBAB	
COCCN1C[C@@H](C(=O)N2CC[C@H](C(=O)O)C2)CC1=O	62118792	GJUFVMMJZOPNOC-UWVGGRQHSA-N	284.312	-0.586	0	40	CBAB	
O=C(N[C@@H]1CCc2nccn2C1)[C@@H]1COCCO1	65463203	HNWKPEJHBOMEBY-ZJUUUORDSA-N	251.286	-0.271	0	40	CBAB	
Cc1nonc1CN1CCN(CCC(=O)O)CC1	69485325	CKCKHODIFVZGJA-UHFFFAOYSA-N	254.290	-0.030	0	40	CBAB	
CC(=O)N1CCN(S(=O)(=O)c2c[nH]ccc2=O)CC1	71221545	GXUICLSSLFADMY-UHFFFAOYSA-N	285.325	-0.772	0	40	CBAB	
CC[C@@H](C(N)=O)N1CCN(C(=O)NC(C)C)CC1	95396600	KKWZZKGKIAWOHS-JTQLQIEISA-N	256.350	-0.014	0	40	CBAB	
C[C@H]1[C@@H](C)N(Cc2nc(N)nc(N(C)C)n2)CC[S@@]1=O	96459479	KHBUJQQUMVBUCO-SNGHESPRSA-N	298.416	-0.139	0	40	CBAB	
CCN(CC)C[C@@H]1OC[C@@H](NC(=O)C2CC2)[C@H]1O	514288346	AFUPLIRFIAZGKL-GRYCIOLGSA-N	256.346	-0.017	0	40	CBAB	biogenic,in-vitro
O=C1NC(=O)[C@H]2[C@H]1[C@H]1CC[C@@H]2[C@@H]2[C@H]1[C@H]1C(=O)NC(=O)[C@@H]12	5600503	ZHARRQVQVVYNTD-UGDOAIIHSA-N	274.276	-0.950	0	40	CBAB	
COC(=O)c1csc([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n1	5707512	VAZMWZPZBBMCQF-LXGUWJNJSA-N	275.282	-0.916	0	40	CBAB	
O=C(O)CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2	11888718	ACJCRPVHBHOVCG-UHFFFAOYSA-N	270.266	-0.456	0	40	CBAB	
COc1ccccc1CN[C@@H]1CS(=O)(=O)C[C@H]1O	13728887	LVPAWRPSQKUZGT-GHMZBOCLSA-N	271.338	-0.057	0	40	CBAB	
O=C(Cc1c(O)[nH]c2ccccc2c1=O)NCCO	17028272	GUYPZTIVSAVCAI-UHFFFAOYSA-N	262.265	-0.115	0	40	CBAB	biogenic
O=C(O)[C@H]1CCCN(C(=O)CCn2cncn2)C1	20258834	NMUGKSBMFBSUGE-VIFPVBQESA-N	252.274	-0.009	0	40	CBAB	
NS(=O)(=O)c1ccc(C(=O)OCC(=O)NC2CC2)cc1	24801210	RRCBTYNOWXNEHK-UHFFFAOYSA-N	298.320	-0.231	0	40	CBAB	
CC(=O)NCCNC(=O)CN(C[C@@H]1CCOC1)C1CC1	40105889	QSUCXPPVSAUHOB-LBPRGKRZSA-N	283.372	-0.260	0	40	CBAB	
CN1CC(=O)N(CC(=O)N2CCC[C@@H](N(C)C)C2)C1=O	75664502	CQXAEUUDGPTRDU-SNVBAGLBSA-N	282.344	-0.567	0	40	CBAB	
O=C(COCCNCCO)NCc1ccccc1	77272764	TZOFVHKPHPZUDH-UHFFFAOYSA-N	252.314	-0.099	0	40	CBAB	in-vitro
O=C(C[C@@H]1COC[C@H]2CNC[C@@H]12)N1CCOCC1	96065267	HPNLCXUOAKFVDM-UTUOFQBUSA-N	254.330	-0.283	0	40	CBAB	
O=C(Nc1ncn[nH]1)c1ccc(-n2cncn2)nn1	96097904	SXDAKBPJVXKOGG-UHFFFAOYSA-N	257.217	-0.572	0	40	CBAB	
Cn1c(N)c(C(=O)CNC2CCCCC2)c(=O)n(C)c1=O	141334	XNGNSAOCOXQOCH-UHFFFAOYSA-N	294.355	-0.229	0	40	CBAB	
CCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO	1899653	YGVQUGKUVGAYOR-UHFFFAOYSA-N	281.316	-0.372	0	40	CBAB	
CSc1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4962544	ULAFTYMEZPGDOI-FNOROQBZSA-N	297.336	-0.235	0	40	CBAB	
CC(C)NC(=O)Cn1cnc2c(cnn2CCO)c1=O	5271357	BYFGHANSHZRWNL-UHFFFAOYSA-N	279.300	-0.890	0	40	CBAB	
NC(=O)C(=CNC(=S)NCc1ccccc1)C(N)=O	6574873	XFKPURLQPJEHAZ-UHFFFAOYSA-N	278.337	-0.495	0	40	CBAB	
CN(CC(=O)NC(N)=O)Cc1nc2ccccc2c(=O)[nH]1	34886273	BQNSOULJISCNMX-UHFFFAOYSA-N	289.295	-0.450	0	40	CBAB	
CC[C@H](CO)N1CCN(CC(=O)NC(C)C)CC1	76089643	HITGFRDWAPWXGQ-GFCCVEGCSA-N	257.378	-0.101	0	40	CBAB	
O=C(NCCc1n[nH]c(=O)[nH]1)c1cc(-n2cccn2)ccn1	78998193	KWKOOPVKNMGAKK-UHFFFAOYSA-N	299.294	-0.349	0	40	CBAB	
C[C@H](CNC(=O)[C@H]1CNC(=O)N1)CN1CCCC1=O	89900636	LLDDNAZSEBJAIS-RKDXNWHRSA-N	268.317	-0.958	0	40	CBAB	
CNC(=O)CN1CCO[C@H]2CN(Cc3ccco3)C[C@H]21	96054319	RXPLKEUVUXNWPD-OLZOCXBDSA-N	279.340	-0.089	0	40	CBAB	
O=C(Cn1ncc2ccccc21)NCCc1n[nH]c(=O)[nH]1	96449143	XWWKVLRARORBLY-UHFFFAOYSA-N	286.295	-0.193	0	40	CBAB	
Cc1nc(CNC(=O)CC[C@H]2NC(=O)NC2=O)oc1C	97915175	YOPSANHQVBOWPA-MRVPVSSYSA-N	280.284	-0.104	0	40	CBAB	
CCOc1nccn2c(CNC(=O)CNC(C)=O)nnc12	238932473	VEYXCBFVIWKFEM-UHFFFAOYSA-N	292.299	-0.725	0	40	CBAB	
O=C(CNS(=O)(=O)c1ccc(F)cc1)NCCCO	409133634	MTYUFMISHUGYCU-UHFFFAOYSA-N	290.316	-0.397	0	40	CBAB	
NCCC(=O)N1CCOC[C@H](Cc2cnccn2)C1	1848355282	ZCRONWMZIKTYGK-LLVKDONJSA-N	264.329	-0.157	0	40	CBAB	
Cc1cnc(CNC(=O)[C@H]2C[C@@]3(CNCCO3)CO2)nc1	2056226126	KXISMMDHJXVWDN-BXUZGUMPSA-N	292.339	-0.451	0	40	CBAB	
COc1cc(=O)n2c(n1)S[C@@H]1CS(=O)(=O)C[C@H]12	12389831	FRVIQLRNMFIEHA-PHDIDXHHSA-N	274.323	-0.304	0	40	CBAB	
C[C@H]1C[C@H]1C(=O)OCC(=O)N1CCC(C(N)=O)CC1	22658602	SZVUKSJWGRFURU-WCBMZHEXSA-N	268.313	-0.091	0	40	CBAB	
Cn1c(Cn2nnc3ccccc3c2=O)cc(=O)n(C)c1=O	24778938	AXBDNWOBMCAAQW-UHFFFAOYSA-N	299.290	-0.763	0	40	CBAB	
CN(C)C(=O)CN(C)C(=O)CCNC(=O)c1ccco1	61508986	QPKGMXPVSFAJPP-UHFFFAOYSA-N	281.312	-0.054	0	40	CBAB	
CN1CCN(CCc2noc(CCC(=O)O)n2)CC1	78401017	OPSTWDLNBVTEPC-UHFFFAOYSA-N	268.317	-0.123	0	40	CBAB	
CN(C)CCNC(=O)CCC(=O)NC[C@H]1CCCO1	199429032	IJMSBVSAHJNRAR-LLVKDONJSA-N	271.361	-0.260	0	40	CBAB	
CSc1ncc(CN[C@H](CC(N)=O)C(=O)O)cn1	218765047	BYDXGQVBTSFGKZ-SSDOTTSWSA-N	270.314	-0.383	0	40	CBAB	
CN1CCN(S(=O)(=O)c2cccnc2)C[C@@H](C(N)=O)C1	257301195	RXJJKTUEFXBVTO-JTQLQIEISA-N	298.368	-0.881	0	40	CBAB	
Cc1nnc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)s1	575422696	MTEQOFAGTHZCAJ-RITPCOANSA-N	290.395	-0.293	0	40	CBAB	
CN(C)c1ncnc2c1ncn2CC(=O)NCC(=O)O	647638893	YNLMWCOONBEARA-UHFFFAOYSA-N	278.272	-0.907	0	40	CBAB	
O=C(COCCO)N[C@@H](Cc1ccc(F)cc1)C(=O)O	2060997003	ZUFMHIURCULKPW-NSHDSACASA-N	285.271	-0.054	0	40	CBAB	
O=C1CC[C@@H](N2C(=O)c3cccnc3C2=O)C(=O)N1	1607404	QQNDEDWAPQTWHF-SSDOTTSWSA-N	259.221	-0.517	0	40	CBAB	
Nc1c(NCCCO)c(=O)[nH]c(=O)n1Cc1ccccc1	3269814	LVWWXUCAQXTOPV-UHFFFAOYSA-N	290.323	-0.039	0	40	CBAB	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@]2(O)[C@@H](O)[C@H]1O	4776207	GHORKSQKOQVZGB-JAYDOHCTSA-N	298.291	-0.486	0	40	CBAB	
OC[C@@H]1O[C@H](n2cnc3ncccc32)[C@H](O)[C@@H]1O	5495342	KQUWQIMEPZNRMJ-SJQPAMGKSA-N	251.242	-0.957	0	40	CBAB	
O=C1C[C@@H](C(=O)NC[C@H]2CCCO2)n2ncnc2N1	16990863	TYZUYKQTLFLGMX-SFYZADRCSA-N	265.273	-0.543	0	40	CBAB	
Cc1nc(Cn2ncc(N3CCOCC3)cc2=O)no1	23339402	WHUPBZRVVBUDLO-UHFFFAOYSA-N	277.284	-0.180	0	40	CBAB	
Cn1cc(NC(=O)C2CCN(S(N)(=O)=O)CC2)cn1	25309957	NJGIQBXMYAFJJJ-UHFFFAOYSA-N	287.345	-0.726	0	40	CBAB	
CC1(C)[C@H](C(=O)O)[C@H]1C(=O)N1CCN(C=O)CC1	61721651	LSEFKNREWDEMMY-IUCAKERBSA-N	254.286	-0.356	0	40	CBAB	
CN(CC(N)=O)C(=O)[C@@H]1COc2ccccc2O1	65427719	MKEMUMGZEHOTLX-JTQLQIEISA-N	250.254	-0.230	0	40	CBAB	
C[C@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)c1nncn1C	89913937	YOAGJLKNNYHAJW-JGVFFNPUSA-N	287.345	-0.638	0	40	CBAB	
CCCS(=O)(=O)N1CC[C@H]2C(=O)NCCO[C@H]2C1	96208590	JLZYZFWWJWVIIT-ZJUUUORDSA-N	276.358	-0.437	0	40	CBAB	
Cc1nnc(N2CCC[C@@]3(CN(C(=O)CO)CCO3)C2)o1	96226811	SWAOFJAVYHIOKK-CYBMUJFWSA-N	296.327	-0.432	0	40	CBAB	
O=C(c1c[nH]c(=O)[nH]1)N1CC[C@@H](Oc2cccnn2)C1	225414691	IGDMUCYTFGNWRU-MRVPVSSYSA-N	275.268	-0.214	0	40	CBAB	
CC(=O)N1CCC[C@H]1C(=O)N1CC[C@@](O)(CN(C)C)C1	257276708	NUVORNIETWEZLY-GXTWGEPZSA-N	283.372	-0.478	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN(c2cc(C)ncn2)C1	257305282	SPGLKOUQINRHPZ-NSHDSACASA-N	263.345	-0.101	0	40	CBAB	
Nc1cc(N)nc(SCC(=O)N2CCOCC2)n1	418002	OEXFEZWKQHIOHN-UHFFFAOYSA-N	269.330	-0.408	0	40	CBAB	
COc1[nH]c(=O)[nH]c(=O)c1OP(=O)(OC)OC	1680553	CLVXYMYBHDWJJV-UHFFFAOYSA-N	266.146	-0.149	0	40	CBAB	
CNS(=O)(=O)c1cccc(C(=O)OCC(N)=O)c1	3275836	PTDFHHWRJSNWID-UHFFFAOYSA-N	272.282	-0.763	0	40	CBAB	
CC(=O)c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	4091966	QRLWYCSOVKUMIF-RYMFRWLXSA-N	297.307	-0.899	0	40	CBAB	
CC(C)OC[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	4386284	XQCZYLVLEFVKGW-SECBINFHSA-N	296.327	-0.780	0	40	CBAB	
CC(=O)Nc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	4707089	MHOOELFTBBLWLZ-RNJOBUHISA-N	282.296	-0.504	0	40	CBAB	
O=C1C[C@@H](N2C(=O)[C@@H]3C4CCC(CC4)[C@H]3C2=O)C(=O)N1	5368430	AJWWFPQJJVXIHY-NQEURZRHSA-N	276.292	-0.177	0	40	CBAB	
COc1cc(/C=N/n2nnnc2N)ccc1OCC(=O)O	5512817	JYGDLQJCWSPWJH-WLRTZDKTSA-N	292.255	-0.391	0	40	CBAB	
CN1N=C(C(=O)N2CCC[C@H]2C(=O)O)CCC1=O	36974276	IMSLHUWQVGQYMI-QMMMGPOBSA-N	253.258	-0.330	0	40	CBAB	
Cn1ccc(CN2CCCN(S(C)(=O)=O)CC2)cc1=O	49237761	NYJXYDWOPQQTHX-UHFFFAOYSA-N	299.396	-0.147	0	40	CBAB	
CC(C)CN(CC(N)=O)Cc1nc2c(cnn2C)c(=O)[nH]1	52827435	CIEIDLMUOMLNSL-UHFFFAOYSA-N	292.343	-0.400	0	40	CBAB	
O=C(NC[C@@H]1CCCO1)C1CN(C(=O)c2cnccn2)C1	70841802	ROQGSWKQXDEDQT-NSHDSACASA-N	290.323	-0.156	0	40	CBAB	
CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cn(C)cn2)C1	72368830	KPIUNQJDAQRMIB-VIFPVBQESA-N	286.357	-0.433	0	40	CBAB	
CC(=O)N1CCN(C(=O)NC(C)C)C[C@]2(CNC(=O)C2)C1	96143380	FMYVKPYUBUAOBD-CQSZACIVSA-N	296.371	-0.225	0	40	CBAB	
CCn1nc(C)c2nnn(CC(=O)NC)c(=O)c21	96182577	ZXVOYLHLLUYTJE-UHFFFAOYSA-N	250.262	-0.938	0	40	CBAB	
C[C@]1(C(=O)NCCN2CCCC2=O)CNCCO1	257285979	PJQAAMVULZPUHQ-GFCCVEGCSA-N	255.318	-0.897	0	40	CBAB	
CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1C	257311808	ULCDADKJJBGRHP-LBPRGKRZSA-N	297.380	-0.263	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@H](Oc2ccncn2)C1	575611367	VXAVHMSAORKZQX-JTQLQIEISA-N	264.285	-0.408	0	40	CBAB	
CCN1CCN(/C=c2\sc3ncnn3c2=O)CC1	618254664	GLPUPQRNYFLKTR-CLFYSBASSA-N	265.342	-0.755	0	40	CBAB	
Cc1cc2c(N3C[C@H]4C(=O)NC(=O)[C@H]4C3)nccn2n1	1888901156	DPTLLBYILVBOBF-DTORHVGOSA-N	271.280	-0.253	0	40	CBAB	
COC(=O)CNC(=O)c1n[nH]c(=O)c2ccccc12	211492	LQQPONNGNICPDX-UHFFFAOYSA-N	261.237	-0.174	0	40	CBAB	
CC(=O)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H](O)CO	2566591	MWHWTXULRQTAPZ-ZJDVBMNYSA-N	262.258	-0.852	0	40	CBAB	in-vitro
O=C(O)[C@@H](O)[C@@](O)(Cc1ccc(O)cc1)C(=O)O	3197530	TUODPMGCCJSJRH-KCJUWKMLSA-N	256.210	-0.804	0	40	CBAB	endogenous,in-man
COC(=O)CNC(=O)COC(=O)c1ccc(C=O)cc1	3305703	VKGWSJLGOVDADW-UHFFFAOYSA-N	279.248	-0.055	0	40	CBAB	
C[C@@H](C(=O)NCCO)N1C(=O)c2ccccc2C1=O	11565791	LYRZNYJAKJTYLH-QMMMGPOBSA-N	262.265	-0.220	0	40	CBAB	
NCCCCCCN1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21	40167842	JMHBJMNETSHSIF-UWVGGRQHSA-N	291.442	-0.139	0	40	CBAB	
C[C@H](NC(=O)CN1CCN(C[C@@H](C)O)CC1)C1CC1	70010923	LHTYKYADPPRGNQ-NEPJUHHUSA-N	269.389	-0.101	0	40	CBAB	
CCn1cc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)cn1	72379661	NJJOVKVLDQFCHU-GFCCVEGCSA-N	266.301	-0.381	0	40	CBAB	
O[C@@]1(CN2CCN(CCc3ccncc3)CC2)CCNC1	72430992	WOOUUJFCRQJFQM-INIZCTEOSA-N	290.411	-0.034	0	40	CBAB	
COCC(=O)N1CC[C@@H]2CN(C)S(=O)(=O)[C@@H]2CC1	96145583	DIOFIIUPTJHVGS-NXEZZACHSA-N	276.358	-0.485	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@H](Oc2ncccn2)C1	575611093	TYZZUMMHNHRKMC-JTQLQIEISA-N	264.285	-0.408	0	40	CBAB	
CN(C)C[C@]12COC[C@H]1CN(C(=O)C1CC(O)C1)C2	1565542287	IKFPBRLUJYLINA-QKVQEHJESA-N	268.357	-0.206	0	40	CBAB	
O=C([C@H]1CCCN1)N1CCOCCOCCOCC1	365069	QVPLGYMYBOLTPM-GFCCVEGCSA-N	272.345	-0.370	0	40	CBAB	
COC(=O)CNC(=O)COC(=O)c1ccc(O)cc1	3318526	BXQHGGJXUFJXFT-UHFFFAOYSA-N	267.237	-0.162	0	40	CBAB	
OC[C@@H](O)[C@@H](O)[C@H](O)c1cnc2ccccc2n1	4205660	JNOHSLKLTQNYAD-IJLUTSLNSA-N	250.254	-0.623	0	40	CBAB	in-vitro
CN1C[C@@]2([N+](=O)[O-])C=C(C(=O)O)C[C@@]([N+](=O)[O-])(C1)C2	4931996	RVLTVEXRDKIJPA-ZJUUUORDSA-N	271.229	-0.232	0	40	CBAB	
CO[C@@H]1C[C@@H]2C(=O)O[C@H](C(=O)O)[C@@H]2[C@@H](OC)[C@@H]1OC	15222709	LEIAHOOEPZPKFU-JHFCWAQUSA-N	274.269	-0.323	0	40	CBAB	
COc1ccc(S(=O)(=O)NCCN2CCNCC2)cc1	19680837	YMAGWQULWNMWPD-UHFFFAOYSA-N	299.396	-0.121	0	40	CBAB	
NC(=O)C(NC(=O)NC1CCCCCCC1)C(N)=O	29722755	FVQDSGSYFKSCRH-UHFFFAOYSA-N	270.333	-0.262	0	40	CBAB	
Cn1cc(/C=C/C(=O)N[C@H]2CCS(=O)(=O)C2)cn1	31612683	UGWGSVPXJQNSBI-PBKGFPTLSA-N	269.326	-0.263	0	40	CBAB	
O=S(=O)(c1cccs1)N(CCO)CCO	35686166	FOOXTZBOLCWYRI-UHFFFAOYSA-N	251.329	-0.277	0	40	CBAB	
CC(C)S(=O)(=O)NC1=NCN(C[C@H]2CCCO2)CN1	40387361	VVQUQPOCTUFRLY-SNVBAGLBSA-N	290.389	-0.331	0	40	CBAB	
O=C(NCCCn1ccnc1)[C@H]1CCS(=O)(=O)C1	54455231	LTGCWTJDIDEHOL-JTQLQIEISA-N	271.342	-0.176	0	40	CBAB	
COCCNC(=O)Cn1c(=O)n(C)c(=O)c2ccccc21	57525519	BEKKLIFAWJZCJJ-UHFFFAOYSA-N	291.307	-0.537	0	40	CBAB	
CN1CCN(S(=O)(=O)c2cnccc2N)CC1	71226962	OMDBOBBKOIETMA-UHFFFAOYSA-N	256.331	-0.400	0	40	CBAB	
Nc1ncc2nc(O)n(CCC(CO)CO)c2n1	77287018	ONASPHSEDMUZNH-UHFFFAOYSA-N	253.262	-0.895	0	40	CBAB	in-vitro
O=S1(=O)CC[C@@H](Nc2nccn3cnnc23)C1	79467797	QDAZEJDJOKZXQW-SSDOTTSWSA-N	253.287	-0.277	0	40	CBAB	
COC(=O)CCNC(=O)Cn1nc2c(cc1=O)CCCC2	79484733	AQAPGVIIVUJLBX-UHFFFAOYSA-N	293.323	-0.199	0	40	CBAB	
COC(=O)[C@H](CO)NC(=O)c1n[nH]c2ccccc2c1=O	95993470	OMHLGDPDTOSVFG-VIFPVBQESA-N	291.263	-0.813	0	40	CBAB	
COC(=O)/C=C1/Nc2c(N)nc(N)nc2NC1=O	104190094	JFOWSHXMHPPEJZ-NSCUHMNNSA-N	250.218	-0.938	0	40	CBAB	
CN1CCC(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)CC1	225751877	BVBWFQUILKMNDO-QCNOEVLYSA-N	280.324	-0.149	0	40	CBAB	
CN1C[C@H]2CN(C(=O)CN3CCCC3)CC[C@@H]2OCC1=O	2037984972	UCEQTJNEHIJYKE-STQMWFEESA-N	295.383	-0.212	0	40	CBAB	
C[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(N)=O	4186523	ZUUYPZVICLRSKZ-SECBINFHSA-N	279.296	-0.097	0	40	CBAB	
CCn1nnc2c(=O)n(CC(=O)NC3CC3)cnc21	13531577	SPTDVNUXSXNZLO-UHFFFAOYSA-N	262.273	-0.714	0	40	CBAB	
C[C@@H](O)CN(C[C@@H](C)O)N(C[C@@H](C)O)C[C@@H](C)O	19167275	DVFGCEWIQXYMCX-DDHJBXDOSA-N	264.366	-0.971	0	40	CBAB	
CN(C)S(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	19203388	VOWFRWODCIQOMT-JTQLQIEISA-N	288.325	-0.216	0	40	CBAB	in-vitro
Cc1nn(CC(=O)N2CCN(C)CC2)c(C)c1N	19869492	RLCXXLDSXSOGGK-UHFFFAOYSA-N	251.334	-0.144	0	40	CBAB	
COCCOC(=O)NC[C@@H]1CCS(=O)(=O)C1	40169018	YYFMLFZZGOSHOM-QMMMGPOBSA-N	251.304	-0.206	0	40	CBAB	
O=C1NC(=O)C2(CCN(C(=O)c3cc[nH]n3)CC2)N1	48029932	BAHITFFMNQBZGQ-UHFFFAOYSA-N	263.257	-0.776	0	40	CBAB	
COCCOC(=O)CNc1ccc(S(N)(=O)=O)cc1	58344157	UBNQPAUHXKDDCO-UHFFFAOYSA-N	288.325	-0.065	0	40	CBAB	
NC(=O)NC(=O)CCn1nnc(-c2cccnc2)n1	71185113	PRRYTDZURJMTPP-UHFFFAOYSA-N	261.245	-0.680	0	40	CBAB	
O=C1C[C@H](NC(=O)c2cnn(-c3ccccc3)n2)CN1	75158202	MDAKGCJDTNIJNO-VIFPVBQESA-N	271.280	-0.114	0	40	CBAB	
CC(=O)N1CCCN(Cc2cc(=O)n(C)c(=O)n2C)CC1	95946905	BKWLLBBDYAIFQK-UHFFFAOYSA-N	294.355	-0.862	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CC(c3cc(O)n(C)n3)C2)cn1	100684875	BOMIVJLLAVQFRT-UHFFFAOYSA-N	297.340	-0.353	0	40	CBAB	
Cc1ccc(NC[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1	247990285	MCBMRIOXIOEJPX-LOWDOPEQSA-N	253.298	-0.112	0	40	CBAB	
CN1C(=O)CO[C@@H]2CCN(Cc3ncc[nH]3)C[C@@H]21	257337822	YUNXPLWOYDTZAJ-VHSXEESVSA-N	250.302	-0.159	0	40	CBAB	
COc1ccnc(N2CCC3(CC2)NC(=O)NC3=O)n1	349320528	KICRZAKCLWMQIH-UHFFFAOYSA-N	277.284	-0.336	0	40	CBAB	
CC[C@@H](C)C[C@@H](NC(=O)CO)C(=O)OCC(=O)O	2060999732	TXJMPGLKWSGTRY-HTQZYQBOSA-N	261.274	-0.473	0	40	CBAB	
Cc1nonc1NCn1cnc2c1c(=O)n(C)c(=O)n2C	32598	CEVUBVZNEODBMQ-UHFFFAOYSA-N	291.271	-0.805	0	40	CBAB	
OC[C@@H]1O[C@@H](Nc2ccc(Cl)cc2)[C@@H](O)[C@H](O)[C@@H]1O	1458718	IMPAWVRZOFUWFL-MTVMDMGHSA-N	289.715	-0.448	0	40	CBAB	
COCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	4294790	WXTPPDPYUDOHOC-JXVAYASWSA-N	253.254	-0.501	0	40	CBAB	
COCCNC(=O)C(=O)NC[C@@H]1COC2(CCCC2)O1	5352268	WPKDSANIFKNCIS-SNVBAGLBSA-N	286.328	-0.449	0	40	CBAB	
Nc1ccc(C2=N[C@H]3C(=O)N[C@H](N)N=C3N=C2)cc1	14982010	HPOXHTXTFXFVIS-BXKDBHETSA-N	256.269	-0.719	0	40	CBAB	
OC[C@H](O)[C@H](O)[C@@H](O)c1nc2ccccc2nc1O	16545162	PYXAXZHIDRQANX-LSJOCFKGSA-N	266.253	-0.917	0	40	CBAB	
C[C@H]1C[C@@H]1C(=O)OCC(=O)N1CCC(C(N)=O)CC1	22658594	SZVUKSJWGRFURU-WPRPVWTQSA-N	268.313	-0.091	0	40	CBAB	
CCNC(=O)NC(=O)CN1CCN(C(=O)C2CC2)CC1	36389664	LNMNTIAAXDKIHG-UHFFFAOYSA-N	282.344	-0.614	0	40	CBAB	
CC(=O)c1c[nH]c(C(=O)NC2CCN(CC(N)=O)CC2)c1	40490386	FDKWJIZAWSGCLV-UHFFFAOYSA-N	292.339	-0.103	0	40	CBAB	
CNC(=O)CCNC1=NS(=O)(=O)c2ccccc21	44285887	XZNUAEBGCPKJFQ-UHFFFAOYSA-N	267.310	-0.139	0	40	CBAB	
Cc1cnn(C[C@@H](C)NC[C@H](O)CN2CCOCC2)c1	71876969	RPERJPUQFQWPNT-KGLIPLIRSA-N	282.388	-0.137	0	40	CBAB	
Cc1snnc1C(=O)NCCN1CCOCC1	72239925	ULQHZOGIOKVQTC-UHFFFAOYSA-N	256.331	-0.091	0	40	CBAB	
CCc1nnc2n1C[C@@H](NC(=O)[C@H]1COCCO1)CC2	97198426	PHXRCXQDTDIEFW-VHSXEESVSA-N	280.328	-0.313	0	40	CBAB	
O=C(Cc1cc(=O)[nH]c(=O)[nH]1)NCCc1ccccc1	2712830	DRGSCQKHKBIXGM-UHFFFAOYSA-N	273.292	-0.035	0	40	CBAB	
CNC(=O)c1n[nH]nc1I	4395230	JOPZXTSKPZUUHZ-UHFFFAOYSA-N	252.015	-0.231	0	40	CBAB	
CN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@@H](CO)C[C@@H]1O	4963110	LNYKKRFEGRMIGR-PTZCXBDSSA-N	294.315	-0.885	0	40	CBAB	
O=C(O)[C@H]1CC(=O)N(CCCN2CCOCC2)C1	4992692	JKSUFEIQXUHPSY-JTQLQIEISA-N	256.302	-0.358	0	40	CBAB	
C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCCO	10041277	LEMLLSIRFMOITK-SECBINFHSA-N	272.326	-0.538	0	40	CBAB	
CC(C)Cn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C	12232562	XDCNWEXPEQCNEW-UHFFFAOYSA-N	295.343	-0.506	0	40	CBAB	
CCCCN1C(=O)NC(=O)/C(=C(/C)NCCO)C1=O	20267547	LFVBVABMSUGTSY-CMDGGOBGSA-N	269.301	-0.279	0	40	CBAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc[nH]c1=O	23027328	IBFTYXRZSHRDJA-ZETCQYMHSA-N	256.283	-0.708	0	40	CBAB	
O=C(Cn1cnnn1)N1CCN(c2nccs2)CC1	42037494	BEMITYDRXHUMFA-UHFFFAOYSA-N	279.329	-0.522	0	40	CBAB	
Cc1cc(NC(=O)CN2CCN(CC(N)=O)CC2)on1	56492040	UEALKPKQBVNVEN-UHFFFAOYSA-N	281.316	-0.976	0	40	CBAB	
O=C1C[C@@H](C(=O)N2CC(CO)C2)CN1CC(F)(F)F	91487250	QVMMUMWZWZJUIO-MRVPVSSYSA-N	280.246	-0.152	0	40	CBAB	
Nc1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)O)cn1	218760599	FXJLGKQHBSWUSF-VIFPVBQESA-N	262.273	-0.433	0	40	CBAB	
NCC(=O)N1CC[C@@](O)(CN2CCc3ccccc3C2)C1	257259426	KYHGBSJVRHKKDJ-MRXNPFEDSA-N	289.379	-0.033	0	40	CBAB	
NC(=O)C(=O)NCC1CCN([C@@H]2CCOC2)CC1	575415590	DXHFDRAIKLIACR-SNVBAGLBSA-N	255.318	-0.911	0	40	CBAB	
Cc1nc(S(=O)(=O)N2C[C@H]3C[C@H]2CO3)cn1C	585148892	VIDFDFBSFQKSIR-DTWKUNHWSA-N	257.315	-0.110	0	40	CBAB	
O=S1(=O)CC[C@H](OCCO[C@H]2CCS(=O)(=O)C2)C1	5612976	HFCKJKYAOYYNBF-UWVGGRQHSA-N	298.382	-0.606	0	40	CBAB	
COc1cc(C(=O)N[C@H](CO)C(=O)O)cc(OC)c1OC	5720166	NHCKBRBBKLUKHB-MRVPVSSYSA-N	299.279	-0.112	0	40	CBAB	
CC(=O)N1C(=O)N(C(C)=O)[C@@H]2[C@H]1N(C)C(=O)N2C	18033769	NZRTYYIWPFJYNN-OCAPTIKFSA-N	254.246	-0.534	0	40	CBAB	
CN1CCN(C(=O)CN2C(=O)C(=O)c3ccccc32)CC1	19966855	IQORMECADQDRBR-UHFFFAOYSA-N	287.319	-0.010	0	40	CBAB	
Cc1cc(CN2CCN(CCC(=O)NC(N)=O)CC2)on1	29145080	NDPTXPMYUOHVQT-UHFFFAOYSA-N	295.343	-0.314	0	40	CBAB	
C[C@@H]1CN(C(=O)N[C@H]2CCS(=O)(=O)C2)CCO1	42868780	ZIPOQIFJUHKYHN-BDAKNGLRSA-N	262.331	-0.396	0	40	CBAB	
C[C@H](O)[C@@H]1NC(=O)[C@H]2Cc3ccccc3CN2C1=O	72233517	SPJKCFQHLGANGL-AXTRIDKLSA-N	260.293	-0.181	0	40	CBAB	
O=C1CC[C@@H](NC(=O)CCc2ccncc2)C(=O)N1	82270843	NJDBMXZJGDHXLJ-SNVBAGLBSA-N	261.281	-0.064	0	40	CBAB	
COCc1cc(=O)n(C)c(N2CC[C@@H](C(=O)O)C2)n1	96516816	ZROFGDZTCJXPLK-MRVPVSSYSA-N	267.285	-0.162	0	40	CBAB	
O=S1(=O)C[C@@H]2NC(=S)N(c3ccccn3)[C@H]2C1	217411822	JMSOUTNKVHKYSF-YUMQZZPRSA-N	269.351	-0.058	0	40	CBAB	
Cc1cn([C@@H]2CN(CC(=O)O)CC[C@@]2(C)O)c(O)nc1=O	257202830	ANPQKNFLUPGLKE-NOZJJQNGSA-N	297.311	-0.660	0	40	CBAB	
Cc1c[nH]c([C@@H]2COCCN2CC(=O)N2CCOCC2)n1	257292084	QJWZYEMRGKLIKH-LBPRGKRZSA-N	294.355	-0.050	0	40	CBAB	
CC(=O)N1CCN(Cc2c[nH]cn2)C[C@H](C(N)=O)C1	257318702	VPAJBICSXJBRFK-JTQLQIEISA-N	265.317	-0.825	0	40	CBAB	
Nc1cccc2nnn([C@@H]3CCC(=O)NC3=O)c(=O)c12	1772572764	DXZBHVQOULDEPN-MRVPVSSYSA-N	273.252	-0.649	0	40	CBAB	
COCC(=O)N1CC(Oc2ccnc(C(N)=O)c2)C1	1889122660	ZIELFBDSWQZSHD-UHFFFAOYSA-N	265.269	-0.584	0	40	CBAB	
CCOC(=O)c1ncn2c(N)c(C(=O)NC)nnc12	1414230	DHOBRWPRLODWTH-UHFFFAOYSA-N	264.245	-0.757	0	40	CBAB	
O=C1CC[C@H](C(=O)N2CSC[C@H]2C(=O)N2CCCC2)N1	1547938	MXLZKZWRRUDTAH-ZJUUUORDSA-N	297.380	-0.211	0	40	CBAB	
CN(C)c1nc(OCCO)nc(N2CCOCC2)n1	16887180	MMQZDHVVXWNZIZ-UHFFFAOYSA-N	269.305	-0.855	0	40	CBAB	
CC(C)Cn1nnnc1SCC(=O)NC(N)=O	29593988	WKYGEGXDHSEBSL-UHFFFAOYSA-N	258.307	-0.384	0	40	CBAB	
NC(=O)NC(=O)CN1CCN(C(=O)C2CCCC2)CC1	29661810	VHBYKYYHRGHGKV-UHFFFAOYSA-N	282.344	-0.484	0	40	CBAB	
O=C1CCC(C(=O)NC[C@@H]2CCN(C3CC3)C2)=NN1	37864278	FBMCATFBOKLXQL-VIFPVBQESA-N	264.329	-0.147	0	40	CBAB	
CC(C)N(CC(=O)O)C(=O)CN1CSCC1=O	37994157	ZHFWMAZSIMZAQT-UHFFFAOYSA-N	260.315	-0.159	0	40	CBAB	
CC(C)(C)OC(=O)NCCNC(=O)C(=O)Nc1ccn[nH]1	61718923	ZZUZJDSAPLFXKG-UHFFFAOYSA-N	297.315	-0.011	0	40	CBAB	
CNc1cc(C(=O)N[C@@H]2C[C@@H](CO)N(C)C2)ccn1	65382284	RXDDGWZUNKTHRC-MNOVXSKESA-N	264.329	-0.082	0	40	CBAB	
COc1cccc(CN2C(=O)CNC(=O)[C@@H]2[C@H](C)O)c1	72233586	HAGZSNAMVKKWFG-ZANVPECISA-N	278.308	-0.097	0	40	CBAB	
CNC(=O)N1CCN(C(=O)N(C)C)C[C@]2(CNC(=O)C2)C1	96262031	PVCVFYBTRJWJRN-CYBMUJFWSA-N	297.359	-0.869	0	40	CBAB	
O=S1(=O)C[C@H](O)[C@@H](NS(=O)(=O)c2ccccc2)C1	111939134	CSTGVDVUBXIYPA-UWVGGRQHSA-N	291.350	-0.877	0	40	CBAB	
O=C(C1CCC1)N1CC[C@H](N2C(=O)CNC2=O)C1	585330925	WNZKHDMFHXDETE-VIFPVBQESA-N	251.286	-0.061	0	40	CBAB	
CC1(C)CC(NC(=O)c2c(N)no[n+]2[O-])CC(C)(C)N1	4594341	WRIHXUVXRORUPU-UHFFFAOYSA-N	283.332	-0.071	0	40	CBAB	
C[C@H](CNC(=O)[C@H]1CCCO1)NC(=O)[C@@H]1CCCO1	6252772	RWIQUFZTTGBHFU-MXWKQRLJSA-N	270.329	-0.035	0	40	CBAB	
O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2C[C@@H]1CCCO1	12176064	PIJOLBLNQCONDY-XHNCKOQMSA-N	276.383	-0.479	0	40	CBAB	
COc1nonc1-c1no[n+]([O-])c1-c1nonc1OC	16194657	MAIPCXGPEMSKHN-UHFFFAOYSA-N	282.172	-0.575	0	40	CBAB	
CC[C@H](C)NC(=O)Cn1nnc2c(C)nn(C)c2c1=O	32647286	XBIJAIZOSWLPOT-ZETCQYMHSA-N	278.316	-0.252	0	40	CBAB	
CS(=O)(=O)c1ncc(CO)n1C[C@H]1CCCO1	47219267	QNOTUYDUMALIAN-SECBINFHSA-N	260.315	-0.042	0	40	CBAB	
CC(=O)NCC(=O)N1CCC[C@@H](c2nncn2C)C1	48326202	RRGUCGPIGJNBAD-SNVBAGLBSA-N	265.317	-0.343	0	40	CBAB	
CN1CCN(CC(=O)N[C@H]2CCCCNC2=O)CC1	69416043	RZZFIBGBJNWGIZ-NSHDSACASA-N	268.361	-0.981	0	40	CBAB	
CN(CCO)CC(=O)NC[C@@H]1COc2ccccc2O1	70924396	VKLBLJGWUBGFEU-LLVKDONJSA-N	280.324	-0.133	0	40	CBAB	
Cc1nccn1CCCC(=O)N[C@@H]1CCNC[C@H]1O	77322701	LCOYNKGFNJDHST-VXGBXAGGSA-N	266.345	-0.189	0	40	CBAB	
CS(=O)(=O)N1CCCn2c(nnc2Cn2cccn2)C1	96259662	SRLBPKSOVAHNKG-UHFFFAOYSA-N	296.356	-0.312	0	40	CBAB	
O=C1O[Sn]2(Cl)N[C@H]1CS2	196001331	BFLIQQWAFUOQIQ-JIZZDEOASA-K	272.301	-0.077	0	40	CBAB	
COc1ccccc1CC(=O)N1CCN[C@H](C(N)=O)C1	257222012	DRNIUJKTSBJJIK-NSHDSACASA-N	277.324	-0.477	0	40	CBAB	
Nc1nc(N)nc([C@@H]2CC[C@H]2c2nc(N)nc(N)n2)n1	1606865	WJMJAVJXAOBTAX-QWWZWVQMSA-N	274.292	-0.953	0	40	CBAB	
O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)NCCO)c1	1760557	FTDNLZBUHWINMF-UHFFFAOYSA-N	289.265	-0.646	0	40	CBAB	
COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H](CO)C[C@H]1O	4946349	LLXXIZMLFMKOKI-OXOINMOOSA-N	281.272	-0.942	0	40	CBAB	
CCCNC(=O)Cn1cc(Br)c(=O)[nH]c1=O	9606426	GMPABCNZNPEXFQ-UHFFFAOYSA-N	290.117	-0.175	0	40	CBAB	
Cc1nn2c(=O)/c(=C\c3cccnc3)sc2nc1=O	13282618	YHFQQDKVYSHGFM-WEVVVXLNSA-N	272.289	-0.238	0	40	CBAB	
CC(C)N(CC(N)=O)CC(=O)NC(=O)NCc1ccco1	14927274	CWQMHVSSGSJVTA-UHFFFAOYSA-N	296.327	-0.199	0	40	CBAB	
CNC(=O)NC(=O)CNc1ccc(-n2cnnn2)cc1	29398495	AWTIOGLJYVOXEF-UHFFFAOYSA-N	275.272	-0.470	0	40	CBAB	
CCO[C@H](C)C(=O)N1CCN(S(C)(=O)=O)CC1	40529785	NOPCJOCNCWKMTQ-SECBINFHSA-N	264.347	-0.485	0	40	CBAB	
CC(=O)N1CCCN(S(=O)(=O)CCCC(=O)O)CC1	42679842	NVBAPOWYGYEDSE-UHFFFAOYSA-N	292.357	-0.265	0	40	CBAB	
CC(C)CN(CC(=O)O)C(=O)[C@@H]1CCS(=O)(=O)C1	59881931	HQKRICBFYBEHKN-SECBINFHSA-N	277.342	-0.010	0	40	CBAB	
CCOC[C@@H](O)CN1CCN(C(=O)[C@@H]2CCOC2)CC1	69817660	DQKQLIDEQLFHNM-OLZOCXBDSA-N	286.372	-0.436	0	40	CBAB	
O=C(c1cscn1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257329405	XJVPXZDACKXJAH-GHMZBOCLSA-N	283.353	-0.339	0	40	CBAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1ccnnc1	585288198	QUZARCWJMRTPLD-UTUOFQBUSA-N	281.312	-0.023	0	40	CBAB	
CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O	4894883	HAUIOEUWKQAETB-NSHDSACASA-N	263.297	-0.665	0	40	CBAB	
O=C(Cn1nnn(-c2cccs2)c1=O)N1CCOCC1	11154533	MMZGSAKLNJZGIS-UHFFFAOYSA-N	295.324	-0.651	0	40	CBAB	
Cc1n[nH]c(=O)nc1NCCCN1CCOCC1	19912201	WQDRKOXUGPDAQC-UHFFFAOYSA-N	253.306	-0.392	0	40	CBAB	
COCCN1CCC(CNC(=O)C(=O)NC2CC2)CC1	23127360	OFLAZKMBIWJOQG-UHFFFAOYSA-N	283.372	-0.260	0	40	CBAB	
CN(C)c1nc(N)nc(CN2CCC(C(N)=O)CC2)n1	27343474	SKLFNCJGNMIEAQ-UHFFFAOYSA-N	279.348	-0.783	0	40	CBAB	
CCCC(=O)N(CC(=O)OC)[C@H]1CCS(=O)(=O)C1	32641248	JPJCTZYHSKZRRC-VIFPVBQESA-N	277.342	-0.025	0	40	CBAB	
CC(=O)OC[C@H]1OC(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	36461177	JIILXWRHIYAEQM-KXUCPTDWSA-N	274.225	-0.662	0	40	CBAB	
CC(C)[C@@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)C(=O)O	40591349	KAVMUJXRPAUOCH-DTWKUNHWSA-N	292.357	-0.076	0	40	CBAB	
C[C@@H](C(=O)O)N1CCN([C@@H](C)C(=O)NC2CC2)CC1	50877998	RRLDWBNNFGMAIZ-UWVGGRQHSA-N	269.345	-0.256	0	40	CBAB	
CC(=O)c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	90728727	GOZCEKPKECLKNO-PDWCTOEPSA-N	298.291	-0.932	0	40	CBAB	
CCCn1[nH]cc/c1=N\C(=O)CN1CCN(CCO)CC1	103506775	VIURLUORDIIFSV-DTQAZKPQSA-N	295.387	-0.737	0	40	CBAB	
CC(=O)c1ccc(N[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc1	248376603	DAQDKFGAKRPDQJ-CLPYTZEMSA-N	283.280	-0.942	0	40	CBAB	
CN(C)c1nccc(C2CN(S(C)(=O)=O)C2)n1	257201744	AIWMPVLLZKITTD-UHFFFAOYSA-N	256.331	-0.099	0	40	CBAB	
Cc1cc(CN2C[C@@H](O)[C@H](NC(=O)c3c[nH]cn3)C2)no1	257303850	SIZQJXYMRDONBG-VXGBXAGGSA-N	291.311	-0.319	0	40	CBAB	
O=C(Nc1cnc(O)nc1O)N[C@H]1C=CS(=O)(=O)C1	575420370	GSMRMKMASMLYJG-YFKPBYRVSA-N	286.269	-0.680	0	40	CBAB	
CCN(CCO)C[C@H](O)Cn1cnc2ncnc(N)c21	1588049	UYWLTMGPJJSCLX-VIFPVBQESA-N	280.332	-0.916	0	40	CBAB	
NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O	3594762	NBTJFDFIQBXFHG-CYBMUJFWSA-N	259.265	-0.135	0	40	CBAB	
COCC(=O)N1CCc2nc(N)c(C(N)=O)cc2C1	19700610	SMAHFMLCXXFJNL-UHFFFAOYSA-N	264.285	-0.706	0	40	CBAB	
COCCn1nc(C(=O)Nc2nc[nH]n2)ccc1=O	26260716	ZBCWSSOVXJISIC-UHFFFAOYSA-N	264.245	-0.740	0	40	CBAB	
NC[C@@H](O)COc1cccc(OC[C@H](O)CN)c1	26896078	AGMKZAQPSDWBRB-NXEZZACHSA-N	256.302	-0.917	0	40	CBAB	
C[C@H](C(=O)N1CCO[C@@H](C(=O)O)C1)n1cccn1	43700844	JCJAXXJTQASXAJ-RKDXNWHRSA-N	253.258	-0.244	0	40	CBAB	
Cc1c(C(=O)N[C@H]2CCS(=O)(=O)C2)cnn1C	54460174	OOEDAGDRAQHSAZ-QMMMGPOBSA-N	257.315	-0.355	0	40	CBAB	
CC(C)Cn1c(NN)nc2c1c(=O)n(C)c(=O)n2C	62720495	LECSEIFKGNQCLB-UHFFFAOYSA-N	266.305	-0.625	0	40	CBAB	
C[C@@H]1CCNC[C@@H]1NS(=O)(=O)c1cnn(C)c1	71413190	OMSZQALGJBNXEC-SCZZXKLOSA-N	258.347	-0.304	0	40	CBAB	
COCCNC(=O)Cn1c(=O)n(C)c2ncccc21	72373624	MJAFZHJHWMJSTA-UHFFFAOYSA-N	264.285	-0.502	0	40	CBAB	
COCCCN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	100001989	GMXUANDJYZKPIU-QISWUMQESA-N	267.281	-0.111	0	40	CBAB	
Nc1nccnc1C(=O)N[C@@H](CO)CN1CCCCC1	288594738	SRCAHXXILYVPIM-SNVBAGLBSA-N	279.344	-0.365	0	40	CBAB	
CN1CC2(C1)[C@@H](COc1ncccn1)CCS2(=O)=O	585102919	IGZKTHCVZDAFAJ-SNVBAGLBSA-N	283.353	-0.026	0	40	CBAB	
Cn1ncnc1CN1CCN(c2cnsn2)CC1	1889083287	GNLSRLCBTLMOJR-UHFFFAOYSA-N	265.346	-0.011	0	40	CBAB	
COC(=O)C1=C[C@H](O[C@H](C)C(=O)O)[C@@H](O)[C@H](O)C1	2332243417	TVSOEUIAWZLPDM-ZLNHGNLKSA-N	260.242	-0.930	0	40	CBAB	
Nc1nnc(SCC(=O)Nc2nonc2N)s1	2584657	OOWKEHJBDINFAP-UHFFFAOYSA-N	273.303	-0.184	0	40	CBAB	
COC(=O)[C@@H]1[C@@H]2N(CCC2(OC)OC)O[C@H]1CO	5519030	CPIBOWRXUISQIH-CIUDSAMLSA-N	261.274	-0.855	0	40	CBAB	
CC1=C(C(N)=O)[C@H](c2cnn(C)c2)n2ncnc2N1	6263521	DFYGFKYOUOLJOR-VIFPVBQESA-N	259.273	-0.214	0	40	CBAB	
NS(=O)(=O)c1ccc(CCNC(=O)/C=C/C(=O)O)cc1	6316616	JANQTFLUAWGHLA-AATRIKPKSA-N	298.320	-0.367	0	40	CBAB	
COc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1	8272499	LWTIIHKWKYLXCS-UHFFFAOYSA-N	289.291	-0.138	0	40	CBAB	
O[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O	13917229	FOLRUCXBTYDAQK-GRRRKWKPSA-N	268.265	-0.460	0	40	CBAB	in-vitro
COC(=O)CNC(=O)c1nn(C)c(=O)c2ccccc12	15021554	VUPJEYLSBCXIKA-UHFFFAOYSA-N	275.264	-0.164	0	40	CBAB	
CC1(C)NC(=O)N([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)C1=O	15082965	GPBHFNOLBZJEGH-UIISKDMLSA-N	254.242	-0.600	0	40	CBAB	
CN1CCN(C(=O)Cn2cc(C(=O)O)cn2)CC1	20325924	XDSLLRWNAGIFKD-UHFFFAOYSA-N	252.274	-0.645	0	40	CBAB	
NC(=O)CCN(CC(=O)NC(N)=O)Cc1ccccc1	27547259	GFIFZTLHMSHUFX-UHFFFAOYSA-N	278.312	-0.441	0	40	CBAB	
COCCNC(=O)C(=O)NCCn1nc(C)cc1C	38719606	AEUDICXCUHHUNM-UHFFFAOYSA-N	268.317	-0.621	0	40	CBAB	
CN1C[C@@H](C(=O)NC[C@H]2CCS(=O)(=O)C2)CC1=O	46198605	MQULVRZNLPNXIU-BDAKNGLRSA-N	274.342	-0.984	0	40	CBAB	
CC(C)[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(N)=O	71788314	KETVITBYSZOWFK-NEPJUHHUSA-N	279.340	-0.112	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CCN3CCC[C@@H]3C2)cn1	72277718	SDKTTWQMGZCCBC-SNVBAGLBSA-N	270.358	-0.111	0	40	CBAB	
CCS(=O)(=O)NCCn1nc(-n2cccn2)ccc1=O	75163036	QZRMPFYKXVZYAR-UHFFFAOYSA-N	297.340	-0.632	0	40	CBAB	
CCCn1cc(S(=O)(=O)N2CCNCC2)cn1	96525781	INOUJINAGUDLLW-UHFFFAOYSA-N	258.347	-0.113	0	40	CBAB	
O=C1OCC[C@@H]1N1CCO[C@H](Cn2cccn2)C1	106665376	OSDUCCICPBBDFQ-QWRGUYRKSA-N	251.286	-0.101	0	40	CBAB	
CNS(=O)(=O)CCn1cccc(C(=O)O)c1=O	225791991	MIWITMPXUBAVRH-UHFFFAOYSA-N	260.271	-0.904	0	40	CBAB	
O=S(=O)(N1CCCC1)N1CC[C@H](n2nccn2)C1	245015219	LRWZWVNLFXXMRS-JTQLQIEISA-N	271.346	-0.135	0	40	CBAB	
CC(C)S(=O)(=O)N1CC(N2C(=O)CCC2=O)C1	253472019	HVGLIRRNRCGOAV-UHFFFAOYSA-N	260.315	-0.442	0	40	CBAB	
O=C(O)CN(Cc1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1O	575421856	SBPROZDKNFBGJH-NEPJUHHUSA-N	299.348	-0.269	0	40	CBAB	
Cc1noc(CC(=O)N2C[C@@H]3COC[C@]3(CN(C)C)C2)n1	585108312	YKXYQRFEPDXPAT-RISCZKNCSA-N	294.355	-0.043	0	40	CBAB	
CCCn1cc(C(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)cn1	643551003	DBMLNFLEHSITKY-MXWKQRLJSA-N	269.301	-0.857	0	40	CBAB	
CO[C@@]12C(=O)N(C)C(=O)N(C)[C@]1(OC)N(C)C(=O)N2C	339593	YUNAFUMZKPLLPL-QWRGUYRKSA-N	286.288	-0.850	0	40	CBAB	
C[C@H](CN1C(=O)COC1=S)N1C(=O)COC1=S	2154235	DFDWPGXSBIQBPB-RXMQYKEDSA-N	274.323	-0.338	0	40	CBAB	
CC[C@H](C)NCC(=O)NCCNC(=O)CN[C@@H](C)CC	6541808	LWTSIRLKGMVTDI-RYUDHWBXSA-N	286.420	-0.005	0	40	CBAB	
CC[C@H](C)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	14188675	GVDRPWZTWFJAJB-ZETCQYMHSA-N	275.330	-0.839	0	40	CBAB	
C[C@@H](CO)NC(=O)CSC1=NC(=O)C[C@@H](C)N1	16608362	AYALZGMZMKKOAN-RQJHMYQMSA-N	259.331	-0.519	0	40	CBAB	
Cc1cc(NC(=O)CN2C(=O)C(=O)N(C3CC3)C2=O)no1	32689025	AJHOWGKNOKMDHK-UHFFFAOYSA-N	292.251	-0.125	0	40	CBAB	
C[C@@H](CNC(=O)c1cnccn1)N1CCOCC1	32817379	GALLJECVAARSEE-JTQLQIEISA-N	250.302	-0.073	0	40	CBAB	
CCN(CC)S(=O)(=O)N1CCN(S(C)(=O)=O)CC1	32888167	LLPDNPSRJOZHGR-UHFFFAOYSA-N	299.418	-0.850	0	40	CBAB	
NC(=O)c1ccc(S(=O)(=O)N2CCNCC2)cc1	34781272	XRNAJCWCVFBQLJ-UHFFFAOYSA-N	269.326	-0.621	0	40	CBAB	
CC(=O)N1CCCN(S(=O)(=O)N2CCOCC2)CC1	44896242	HYWGLMFSGRAFSB-UHFFFAOYSA-N	291.373	-0.882	0	40	CBAB	
Cn1nc(C(=O)O)cc1OCC(=O)N1CCOCC1	57332083	RTAGBMSRGKMGJJ-UHFFFAOYSA-N	269.257	-0.644	0	40	CBAB	
C[C@@H](C(=O)NC1CC1)N1CCN(Cc2ncnn2C)CC1	157522848	JWAGFNZHGXAJSQ-NSHDSACASA-N	292.387	-0.400	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CN	218132921	CRJMXHAJWOXCEO-UTUOFQBUSA-N	284.337	-0.418	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2ccncc2)C[C@@H](C(N)=O)C1	257312517	UOIMIMGVMDBHSZ-LBPRGKRZSA-N	290.323	-0.513	0	40	CBAB	
CNS(=O)(=O)c1ccc(CCC(=O)NCCO)cc1	343177533	UEZNIAHUFSFORN-UHFFFAOYSA-N	286.353	-0.364	0	40	CBAB	
CC(C)(C)NC(=O)CN1CCO[C@@H](C(=O)NC2CC2)C1	2087055231	QEJQPGOLHXJWJU-LLVKDONJSA-N	283.372	-0.120	0	40	CBAB	
O=S(=O)(O)c1ccc(O)c(S(=O)(=O)O)c1	1700194	JXBUOZMYKQDZFY-UHFFFAOYSA-N	254.241	-0.114	0	40	CBAB	
CN1C(=O)C(=O)N(CC(=O)NCCc2ccccc2)C1=O	3412106	ZBHYXQGTSDRTHX-UHFFFAOYSA-N	289.291	-0.234	0	40	CBAB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H]1NN=C(c2ccccc2)S1	4018023	BRMZRFPIECCNCT-SVDPJWKOSA-N	284.337	-0.914	0	40	CBAB	
COc1nc2ccccc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4824404	TYFJOALIWJLQCO-WHOHXGKFSA-N	280.280	-0.344	0	40	CBAB	
Nc1nonc1C(=O)NCCNCc1cccnc1	8419360	QVGINEVNLDKFLG-UHFFFAOYSA-N	262.273	-0.434	0	40	CBAB	
CN(C)CCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	13465101	LQPOKYQPPSTSHV-ZHSDAYTOSA-N	280.324	-0.195	0	40	CBAB	
NC(=O)C(NC(=O)c1ccc(C(F)(F)F)cc1)C(N)=O	23388147	COSMUUKQOKISCN-UHFFFAOYSA-N	289.213	-0.226	0	40	CBAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCc1cccs1	25713010	YSRPSQSXUUHUGA-UHFFFAOYSA-N	265.294	-0.086	0	40	CBAB	
Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@H](O)[C@@H]1O	29241824	OMKHWTRUYNAGFG-DVVUODLYSA-N	262.269	-0.791	0	40	CBAB	
CC(=O)Nc1nnc(S(=O)(=O)N(C)C)s1	39332864	ZADPRTPNVXYUTM-UHFFFAOYSA-N	250.305	-0.253	0	40	CBAB	
CC1CCN(C[C@@H](O)CNS(C)(=O)=O)CC1	71916238	KUACVVHCNSQODZ-JTQLQIEISA-N	250.364	-0.372	0	40	CBAB	
Cn1cccc(S(=O)(=O)N2CCC[C@@H](N)C2)c1=O	96516506	JRJYNWVNFKWARC-SECBINFHSA-N	271.342	-0.503	0	40	CBAB	
Cc1noc(C)c1S(=O)(=O)CCN1CCNCC1	96524238	SVWKOFPPRHCYRY-UHFFFAOYSA-N	273.358	-0.030	0	40	CBAB	
O=C(NCCO)c1ccnc(O[C@H]2CCOC2)c1	185559605	GZJIYMFNFJKTFB-JTQLQIEISA-N	252.270	-0.029	0	40	CBAB	
O=C1CC[C@H](C(=O)N2CC[C@@H](Oc3cnccn3)C2)N1	225791788	FMYXNKGGHBMUHK-NXEZZACHSA-N	276.296	-0.265	0	40	CBAB	
C[C@H](O)[C@H](NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)C(=O)O	253611156	CSKWDHJGNZIGSK-UCKHGQTESA-N	283.280	-0.541	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2ccccn2)CCN1C	257222782	DURODZDBSOWCAE-LLVKDONJSA-N	262.313	-0.416	0	40	CBAB	
CCOCC(=O)N[C@H]1CCN(c2ccc3nncn3n2)C1	390828427	AZCGBVFSRSNMNT-JTQLQIEISA-N	290.327	-0.144	0	40	CBAB	
CCN(CC)C[C@@H]1OC[C@@H](NS(C)(=O)=O)[C@H]1O	514289332	QMIBMFORLSVKHA-KXUCPTDWSA-N	266.363	-0.994	0	40	CBAB	biogenic,in-vitro
O=C(O)CN(Cc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O	575421860	SBPROZDKNFBGJH-RYUDHWBXSA-N	299.348	-0.269	0	40	CBAB	
COCCNC(=O)[C@@]12C[C@@H]1CCN2C(=O)c1cncnc1	2056225014	SBCWDHLHPLZRCW-SMDDNHRTSA-N	290.323	-0.156	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@@H]1O	1081541	IYSNPOMTKFZDHZ-UHTZMRCNSA-N	285.691	-0.734	0	40	CBAB	
Cc1c(CCO)sc[n+]1Cc1c[nH]c(=O)[nH]c1=O	1676376	WTGDZRBPYYZDSY-UHFFFAOYSA-O	268.318	-0.696	0	40	CBAB	
O=C(O)CNC(=O)[C@H](CO)NC(=O)OCc1ccccc1	2556706	OACXHDNMVYUDOE-JTQLQIEISA-N	296.279	-0.526	0	40	CBAB	
O=C(NC1CC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	9950597	XIJIKCKRKNKFGB-UHFFFAOYSA-N	299.352	-0.072	0	40	CBAB	
Cc1nn(CC(=O)O)c(C)c1S(=O)(=O)N(C)C	21950006	BEXBBTVJDXWDMM-UHFFFAOYSA-N	261.303	-0.165	0	40	CBAB	
CCN1CCC[C@H]1CNC(=O)C1=NNC(=O)CC1	35149894	QGJFKGDHPVSHEA-VIFPVBQESA-N	252.318	-0.147	0	40	CBAB	
Cn1ncc(C(=O)O)c1C(=O)N[C@@H](CCC(=O)O)C(=O)O	36617515	JHKDYKLLGSNYQU-LURJTMIESA-N	299.239	-0.834	0	40	CBAB	
COc1ccc(S(=O)(=O)N(C)CC(N)=O)cc1F	45744647	VSEDTKAGYQQNQS-UHFFFAOYSA-N	276.289	-0.060	0	40	CBAB	
CCN1CCN(C(=O)CCNC(=O)c2ccnn2C)CC1	96192386	JFQYOIGWRGHWOB-UHFFFAOYSA-N	293.371	-0.296	0	40	CBAB	
CC(=O)N1CCN(c2c(NCC3CC3)c(=O)c2=O)CC1	101442251	ODRICSJWUYYPEW-UHFFFAOYSA-N	277.324	-0.227	0	40	CBAB	
CNC(=O)[C@H]1COC2(CN(C(C)=O)C2)CN1CC1CC1	585109281	GFIOXCJSAKIEJT-GFCCVEGCSA-N	281.356	-0.556	0	40	CBAB	
Cc1cc2c(cc1S(N)(=O)=O)n(C)c(=O)n2C	36853	WBHGNIRHUIWYIW-UHFFFAOYSA-N	255.299	-0.167	0	40	CBAB	
Cc1c(NC(=O)C(N)=O)c(=O)n(-c2ccccc2)n1C	2786792	VIOPAPUAXFQMJZ-UHFFFAOYSA-N	274.280	-0.092	0	40	CBAB	
CC1(C)O[C@@H]([C@@H]2COC(=S)O2)[C@@H]([C@H](O)CO)O1	5203059	NJLXGKVZITUJKZ-CWKFCGSDSA-N	264.299	-0.440	0	40	CBAB	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCO)cc1	6426920	LVNHOCWHEKCQRN-JTQLQIEISA-N	286.353	-0.230	0	40	CBAB	
C[C@@H]1CN(c2nn(C)c(=O)n(C)c2=O)C[C@@H](C)O1	7814542	RHIJQPGTCLTPMQ-HTQZYQBOSA-N	254.290	-0.907	0	40	CBAB	
O=C1C[C@H](C(=O)NC[C@H]2CCCO2)n2ncnc2N1	16990867	TYZUYKQTLFLGMX-HTQZYQBOSA-N	265.273	-0.543	0	40	CBAB	
COC(=O)[C@@H]1C(=O)C[C@H]2[C@@H](C(=O)OC)C(=O)C[C@@H]12	17109656	IRVHXXHURHDXQI-QLSQZMLOSA-N	254.238	-0.257	0	40	CBAB	
O=C1C=C[C@@H](O)[C@@H]([C@H](O)[C@@H](O)c2ccccc2)O1	35464721	AWCDBKHWVKLXEE-MGAJPHDKSA-N	250.250	-0.077	0	40	CBAB	biogenic,in-vitro
NS(=O)(=O)c1ccc(CNC(=O)[C@H]2C[C@@H]2C(=O)O)cc1	37791704	DXPYWQKRSIJHAV-UWVGGRQHSA-N	298.320	-0.329	0	40	CBAB	
O=C(Cn1cccn1)N[C@@]1(C(=O)O)CCSC1	43508650	LCQWZTHCUINIQW-JTQLQIEISA-N	255.299	-0.040	0	40	CBAB	
C[C@@H](C(=O)O)N(C)C(=O)[C@H]1CCCN1S(C)(=O)=O	54052264	PGYXAPOHIYIYIX-JGVFFNPUSA-N	278.330	-0.658	0	40	CBAB	
CNC(=O)NC(=O)[C@H](C)N1CCC([C@@H](C)O)CC1	71897309	RXZBIKQADAFEBO-DTWKUNHWSA-N	257.334	-0.077	0	40	CBAB	
NC(=O)N1C[C@@H](NC(=O)c2cnccn2)[C@@H]2OCCC[C@@H]21	96186921	GVOXVQZLXBRFGT-VWYCJHECSA-N	291.311	-0.483	0	40	CBAB	
CC1=C[C@H]2[C@@H]3[C@H]([C@H]4C(=O)NC(=O)[C@H]34)[C@@H]1[C@H]1C(=O)NC(=O)[C@H]21	104264936	IEZVWHNIFVARLN-WJIYTHKDSA-N	286.287	-0.784	0	40	CBAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccn1	217411487	BCWFUBFAEWHTJK-HTQZYQBOSA-N	253.283	-0.223	0	40	CBAB	
O=S(=O)(N[C@@H]1CCn2nccc2C1)N1CCOCC1	244986123	JHCONQJYCUQUII-SNVBAGLBSA-N	286.357	-0.636	0	40	CBAB	
Nc1ccc(S[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	4513770	XCNVFDDRUPMRPU-KQSJRHEJSA-N	287.337	-0.839	0	40	CBAB	
CC(C)NC(=S)Nc1c(N)n(C)c(=O)n(C)c1=O	5452604	AZYKWGPVINWKQK-UHFFFAOYSA-N	271.346	-0.639	0	40	CBAB	
Cc1ccc2nc([C@H](O)[C@@H](O)[C@H](O)CO)[nH]c2c1	8581239	QYMKMZDWSYJGFV-OUAUKWLOSA-N	252.270	-0.381	0	40	CBAB	
CC(=O)NCCNC(=O)CSc1n[nH]c(=O)n1C1CC1	11191149	BCJPLXXUNYWBGY-UHFFFAOYSA-N	299.356	-0.749	0	40	CBAB	
C[C@H](O)CN(C[C@@H](C)O)CN1CCN(C[C@@H](C)O)CC1	19326851	SAMYSSLHBYZUEG-MCIONIFRSA-N	289.420	-0.994	0	40	CBAB	
NS(=O)(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1	65429405	GMXKEZZIIMLBPH-GFCCVEGCSA-N	285.369	-0.320	0	40	CBAB	
OCCN1CCN(C[C@@H](O)COCc2ccco2)CC1	68049539	IIMPLHMODLVOOD-CYBMUJFWSA-N	284.356	-0.233	0	40	CBAB	
CC(C)C(=O)NCCNC(=O)c1cnc2c(c1)nnn2C	96003975	GRTFLMLLWRRZPR-UHFFFAOYSA-N	290.327	-0.135	0	40	CBAB	
CS(=O)(=O)c1cc(N2CCC(N)CC2)ncn1	96517228	ZJXMXKCELRIPLC-UHFFFAOYSA-N	256.331	-0.192	0	40	CBAB	
CNC(=O)NC(=O)CCN1CCc2ncnc(OC)c2C1	97200472	TYULVXUYYPTPLM-UHFFFAOYSA-N	293.327	-0.311	0	40	CBAB	
CCCn1c2c(c(=O)[nH]c1=O)[C@H](C(=O)O)CC(=O)N2	100435003	FEVWJEHJSWMBMD-RXMQYKEDSA-N	267.241	-0.543	0	40	CBAB	
CN(C)CCNC(=O)CN(C)S(=O)(=O)c1ccccc1	123875230	JPZNJPRZFGFIPO-UHFFFAOYSA-N	299.396	-0.015	0	40	CBAB	
CN(C)C(=O)[C@@H]1CN(CCO)CCN(C2CCOCC2)C1	257339817	ZDIZPALEDOPGKW-CYBMUJFWSA-N	299.415	-0.520	0	40	CBAB	
O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)C3(F)CC3)C[C@H]12	1565551519	OMJAJQJRJLILET-DTWKUNHWSA-N	281.287	-0.020	0	40	CBAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCO	41090	GKUOUFUSSSHVKB-UHFFFAOYSA-N	293.327	-0.594	0	40	CBAB	
CC(C)(C)C(=O)NCCNC(=O)c1nonc1N	4516971	GJIDBUBWMSFKCH-UHFFFAOYSA-N	255.278	-0.456	0	40	CBAB	
C/C=C/Cn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C	4855229	WFLPBMUFHVXZKV-ONEGZZNKSA-N	279.300	-0.596	0	40	CBAB	
CCCCn1nc(C(=O)N2CCNC(=O)C2)ccc1=O	23419268	ABYRWVSDDAUFDV-UHFFFAOYSA-N	278.312	-0.385	0	40	CBAB	
O=C(CCn1nnc2ccccc2c1=O)Nc1nc[nH]n1	26260541	FGMRCUSRBLGWMN-UHFFFAOYSA-N	285.267	-0.062	0	40	CBAB	
O=C(CCN1CCN(CCO)CC1)N1CCCCC1	42121967	NIJXVJPLTBNVRI-UHFFFAOYSA-N	269.389	-0.001	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H](NC(=O)NC2CC2)C1	49338397	LOXKUDGMPOSVTH-SECBINFHSA-N	261.347	-0.128	0	40	CBAB	
CN(CCO)C[C@@H](O)c1ccc2c(c1)NC(=O)CO2	62353981	KETJQYXHHHYEEO-LLVKDONJSA-N	266.297	-0.025	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc[nH]c2=O)C1	65566058	UUDCZRWMCRCGNK-SECBINFHSA-N	299.352	-0.015	0	40	CBAB	
CN(C)C(=O)N1CCN(CCCNS(C)(=O)=O)CC1	66421215	JZKNZAWZMUNZEX-UHFFFAOYSA-N	292.405	-0.775	0	40	CBAB	
CN1CCN(C(=O)[C@H]2CN(c3cncnc3)CCO2)CC1	72366366	CJBRFGQXAVTZSU-CYBMUJFWSA-N	291.355	-0.544	0	40	CBAB	
CN(C)CCNC(=O)[C@H]1CN(c2ncccn2)CCO1	72379341	QUTZXVVZHDRVOR-LLVKDONJSA-N	279.344	-0.640	0	40	CBAB	
O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N[C@H]1CCS(=O)(=O)C1	100001771	XIRXKFDSWCTJQG-MFDAYCCISA-N	299.348	-0.187	0	40	CBAB	
Cc1cncc(CN2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)c1	257280954	ONBSZIPECPFKBA-VXGBXAGGSA-N	285.369	-0.516	0	40	CBAB	
CN(C)[C@H]1CCN(C(=O)CCCn2cncn2)CC[C@@H]1O	257291642	QHYGWZXWIAWUOK-STQMWFEESA-N	295.387	-0.028	0	40	CBAB	
O=C(NCCOCCN1C(=O)CCC1=O)c1ccncc1	575606709	QILNQUIYIWRKMT-UHFFFAOYSA-N	291.307	-0.023	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)/C=C/c2cnn(C)c2)[C@@H]1O	585287254	VXEYJJNMFYTQPC-TUAJAWCASA-N	295.339	-0.334	0	40	CBAB	
CC(=O)CC(=O)NCCCCNC(=O)CC(C)=O	2573117	WOBHRMCWNBRQFS-UHFFFAOYSA-N	256.302	-0.043	0	40	CBAB	
CNC(=O)CNS(=O)(=O)c1ccc(OC)cc1	8091905	XBKYWKNUVJHECD-UHFFFAOYSA-N	258.299	-0.281	0	40	CBAB	
CC(=O)N1CCNC(=O)[C@@H]1CC(=O)OCC(C)C	12137312	GJAKTSOOVHLHAI-JTQLQIEISA-N	256.302	-0.077	0	40	CBAB	
Cc1ccc(S(=O)(=O)Nn2nnnc2N)cc1	17105039	XCTILIPFPWSPED-UHFFFAOYSA-N	254.275	-0.504	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)NCC(F)(F)F)c1=O	32914454	LYRQFKINCWKKPP-UHFFFAOYSA-N	265.191	-0.775	0	40	CBAB	
CN(CC(=O)O)C(=O)c1cnc2sccn2c1=O	37438464	HQOQOPVVFWXJKD-UHFFFAOYSA-N	267.266	-0.087	0	40	CBAB	
CN(C)C(=O)CN(C)S(=O)(=O)c1cccnc1	41688796	SEMGKPFFIYHIEG-UHFFFAOYSA-N	257.315	-0.210	0	40	CBAB	
CCCNc1nnc(S(=O)(=O)CC(=O)NC)s1	61041731	PHWNRIJTBDXLIQ-UHFFFAOYSA-N	278.359	-0.120	0	40	CBAB	
NC(=O)CN1CCN(C[C@@H](O)COc2ccccc2)CC1	69843407	QABALBRQVAEODL-CYBMUJFWSA-N	293.367	-0.471	0	40	CBAB	
COC[C@@](C)(O)CNC(=O)C(=O)Nc1cc(C)on1	70643956	HOUWPYQWWMLVRN-NSHDSACASA-N	271.273	-0.565	0	40	CBAB	
CCOCCN[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1	89987004	PDKNCDUCFIUQKX-RYUDHWBXSA-N	276.402	-0.126	0	40	CBAB	
COCCO[C@H]1CCCN(S(=O)(=O)N(C)C)C1	193888000	DRYFCOQHAFSHAK-JTQLQIEISA-N	266.363	-0.080	0	40	CBAB	
CNC(=O)[C@H]1CN(Cc2nccn2C)CCN(C(C)=O)C1	257268845	MNLTZTLEMHGXBZ-LBPRGKRZSA-N	293.371	-0.554	0	40	CBAB	
CC(=O)NCC(=O)NCc1cn(-c2ccncc2)nn1	390831205	QLDQTDMURRQADR-UHFFFAOYSA-N	274.284	-0.585	0	40	CBAB	
O=C(COCCO)N[C@@H](C(=O)O)c1ccccc1	2060999750	BMEYTJBDCLEVSO-LLVKDONJSA-N	253.254	-0.063	0	40	CBAB	
COC(=O)c1ccc(NC(=O)C(=O)NCCCO)cc1	5251260	YSMHEFCAKUNCMB-UHFFFAOYSA-N	280.280	-0.090	0	40	CBAB	
C[C@H](O)CN1C(=S)S[C@@H]2CS(=O)(=O)C[C@@H]21	7995074	BDXCOVRNATXHHK-LYFYHCNISA-N	267.397	-0.134	0	40	CBAB	
COCC(=O)N([C@@H](C)C(=O)OC)[C@@H]1CCS(=O)(=O)C1	32641398	QOKOTSMCLVNRAS-DTWKUNHWSA-N	293.341	-0.790	0	40	CBAB	
O=S1(=O)CC[C@@H](CNC(=S)OC[C@@H]2CO2)C1	40168264	GYGNWHVZBQREQZ-YUMQZZPRSA-N	265.356	-0.289	0	40	CBAB	
CN(C)S(=O)(=O)N1CCN(C[C@@H]2CCCCO2)CC1	45780130	YCWPEGUOZLUWKF-LBPRGKRZSA-N	291.417	-0.021	0	40	CBAB	
C[C@H](NC(=O)N[C@H]1CCCCNC1=O)c1nncn1C	89913931	AHEBHNLPQGVEBN-IUCAKERBSA-N	280.332	-0.156	0	40	CBAB	
O=C(c1ccc(=O)[nH]n1)N1CC[C@H](Oc2cccnn2)C1	225409363	XAIPIGQFMDTNCF-VIFPVBQESA-N	287.279	-0.147	0	40	CBAB	
CN1CCN([C@@H]2CN(C(=O)c3cscn3)C[C@H]2O)CC1	257277234	NWZNVVQLJARAIP-VXGBXAGGSA-N	296.396	-0.424	0	40	CBAB	
CCCS(=O)(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1	257305204	SOWJZOSGFBPDIL-GHMZBOCLSA-N	262.375	-0.133	0	40	CBAB	
CC(=O)N1CCC(O)(CN2CCC[C@@](C)(C(N)=O)C2)CC1	585262958	FRQOPJYHKGOWJP-CQSZACIVSA-N	297.399	-0.053	0	40	CBAB	
COc1c(C)cccc1C(=O)N[C@@H]1COC[C@@H](O)[C@H]1O	585285693	QVSOTQYYIGRDFU-UTUOFQBUSA-N	281.308	-0.146	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNCc2[nH]cnc2C)[C@@H]1O	643585657	WAVYHYYAOHANLV-JLLWLGSASA-N	255.318	-0.170	0	40	CBAB	
CS(=O)(=O)N1CCC2(CN(C(=O)c3cc[nH]n3)C2)C1	1565549020	LQKODVSPCKXTMV-UHFFFAOYSA-N	284.341	-0.483	0	40	CBAB	
O=c1ccc(-n2cncn2)nn1CC1CCNCC1	1776008892	AFDSGHPMGAMPPL-UHFFFAOYSA-N	260.301	-0.176	0	40	CBAB	
CC1=C2C=CC(=O)N2[C@H]2[C@H](N1)C(=O)N(C)C(=O)N2C	1556558	JYQWGYQFZXHJFV-UWVGGRQHSA-N	262.269	-0.562	0	40	CBAB	
CCNC(=S)NCCNC(=O)c1cc(C)n(C)n1	2740953	JRHSGMNJMWXFSK-UHFFFAOYSA-N	269.374	-0.058	0	40	CBAB	
NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C[C@@H]1O	3581934	WUGWUQVMPOHXKQ-ACZMJKKPSA-N	250.262	-0.984	0	40	CBAB	in-vitro
COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H](CO)C[C@@H]1O	4946351	LLXXIZMLFMKOKI-GOZTUDAPSA-N	281.272	-0.942	0	40	CBAB	
CN1CCN(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)CC1	6126039	DTHXGCCOONLCLN-RHYQMDGZSA-N	279.340	-0.212	0	40	CBAB	
CCOC(=O)[C@H]1CCCCN1CC(=O)NC(N)=O	32753400	DDJGUJMYRFENPB-MRVPVSSYSA-N	257.290	-0.401	0	40	CBAB	
CN1CC[C@@H](C(=O)Nc2ccn(CC(N)=O)n2)CC1=O	65523793	RHJMIPKPCYEQMY-MRVPVSSYSA-N	279.300	-0.825	0	40	CBAB	
COCCN(C)C[C@H]1CCCN1S(C)(=O)=O	65592933	SFWZVIKRHXUJNK-SNVBAGLBSA-N	250.364	-0.011	0	40	CBAB	
CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cn[nH]c2)C1	72368763	LKXUIGAQTWCWPB-QMMMGPOBSA-N	272.330	-0.444	0	40	CBAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	96930567	JKACUXCTUOMLPE-DTWKUNHWSA-N	291.238	-0.184	0	40	CBAB	
O=C1C[C@H](SC(=S)N2CCOCC2)C(=O)N1	104189060	QMZWZXUBTQCLDS-LURJTMIESA-N	260.340	-0.248	0	40	CBAB	
CNC(=O)c1ccc(C(=O)N(C)[C@@H](C)C(=O)O)cn1	263257266	FVDGFKWPWUWBAZ-ZETCQYMHSA-N	265.269	-0.014	0	40	CBAB	
CS(=O)(=O)NCCn1nc(C(F)(F)F)ccc1=O	1771632376	WYEBKOVBIBAGIK-UHFFFAOYSA-N	285.247	-0.189	0	40	CBAB	
CNC(=O)NC(=O)[C@@H](C)OC(=O)c1cnc(C)cn1	5637055	JDBMPSJUTCIURU-SSDOTTSWSA-N	266.257	-0.214	0	40	CBAB	
CCOC(=O)N1CCN(CC(=O)N[C@@H](C)COC)CC1	15258597	FTAXGISJZPAZBY-NSHDSACASA-N	287.360	-0.088	0	40	CBAB	
Cc1nc(C)c(CC(=O)NCCN2CCOCC2)c(=O)[nH]1	19937523	HTZYITUSNNCKLJ-UHFFFAOYSA-N	294.355	-0.622	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CCOC1	41367597	NQXSGVYLCWSKMX-VHSXEESVSA-N	276.358	-0.437	0	40	CBAB	
CCOC(=O)[C@H]1CC(=O)N(c2nnn(CC)n2)C1	45887943	QZIFJIXKCCXKLI-ZETCQYMHSA-N	253.262	-0.391	0	40	CBAB	
C[C@H]1COCCN1C(=O)CCCN1C(=O)CNC1=O	47665553	TYTMCMFEWAQQKT-VIFPVBQESA-N	269.301	-0.434	0	40	CBAB	
CN(C)CC(=O)N1CC[C@H](n2cc(C(=O)O)cn2)C1	72343589	JEUSVEAERNQSGE-JTQLQIEISA-N	266.301	-0.084	0	40	CBAB	
CNC(=O)c1cnn(CC2CCN(CC(N)=O)CC2)c1	72367802	CTHLDPJRLKFTRK-UHFFFAOYSA-N	279.344	-0.560	0	40	CBAB	
O=S(=O)(C[C@H](O)CO)C1Cc2ccccc2C1	79020320	SNASXDFHJJKHOK-LLVKDONJSA-N	256.323	-0.078	0	40	CBAB	
C[C@@H](CNC(=O)[C@H](N)CC(N)=O)Oc1ccccc1	83481573	YZOUFWGQPGXTHM-GXSJLCMTSA-N	265.313	-0.227	0	40	CBAB	
Cc1cc(=O)c(OCC(=O)N=c2[nH]cc[nH]2)cn1C	95480434	TTWLFTZWOKBBOQ-UHFFFAOYSA-N	262.269	-0.144	0	40	CBAB	
C[C@H]([C@H](O)c1ccccc1)N(C)[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	245254874	DALMASPWAKGCJH-ISNQVGQNSA-N	297.351	-0.521	0	40	CBAB	
Cc1ccc(CN(CCO)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	575422274	UOBZBTQYBYNEAN-KBPBESRZSA-N	299.392	-0.053	0	40	CBAB	
CCCCOC(=S)N[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	585162567	IGPAFQHPIMRORE-JQCXWYLXSA-N	265.331	-0.883	0	40	CBAB	
COC(=O)c1ccccc1NC(=O)C[C@H]1NCCNC1=O	118106	AGRYQFMBXJAVCS-LLVKDONJSA-N	291.307	-0.110	0	40	CBAB	
COC[C@@H]1O[C@@H](n2cc(C)c(=O)n(C)c2=O)C[C@@H]1OC	5338853	XUYFDMFCAKVUOO-GARJFASQSA-N	284.312	-0.196	0	40	CBAB	
O=C(O)c1cc2nsnc2cc1[C@@H](O)[C@H](O)C(=O)O	5670205	XZANKAXKIVBGOZ-SFYZADRCSA-N	284.249	-0.132	0	40	CBAB	
COC(=O)CNC(=O)CCN1C(=O)c2ccccc2C1=O	17440460	PEJVBIBTCMLMCK-UHFFFAOYSA-N	290.275	-0.038	0	40	CBAB	
CNC(=O)c1ccc(S(=O)(=O)NCCOC)cc1	21870975	SQNXNLZVISLQDL-UHFFFAOYSA-N	272.326	-0.029	0	40	CBAB	
COCCCNC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C	25595629	IITDHYANSVPQAH-UHFFFAOYSA-N	292.295	-0.612	0	40	CBAB	
COCC(=O)N([C@H]1CCS(=O)(=O)C1)[C@@H](C)C(=O)OC	32641399	QOKOTSMCLVNRAS-IUCAKERBSA-N	293.341	-0.790	0	40	CBAB	
COC(=O)C(C)(C)NC(=O)C1=NN(C)C(=O)CC1	40508952	KCJMGJMSWQBBKK-UHFFFAOYSA-N	255.274	-0.338	0	40	CBAB	
CCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)[C@H](O)C(C)C	67727155	WIVGIZFFIQWWPQ-GRYCIOLGSA-N	285.388	-0.200	0	40	CBAB	
CN1CCC[C@H](C(=O)NCCN2CCOCC2)C1	82303285	YHIIZTCTBDVYDA-LBPRGKRZSA-N	255.362	-0.223	0	40	CBAB	
COCCc1cnc(N2CCC(O)CC2)[nH]c1=O	85395780	WQGKGGOXQUTRCX-UHFFFAOYSA-N	253.302	-0.080	0	40	CBAB	
COc1ccccc1CC(=O)N1CCNC[C@@H]1C(N)=O	88661913	PMEJYWPETNAJCY-LLVKDONJSA-N	277.324	-0.477	0	40	CBAB	
CN(C[C@H](O)C(F)(F)F)S(=O)(=O)c1cn(C)cn1	95462096	WFECNGDPBCAAQS-LURJTMIESA-N	287.263	-0.036	0	40	CBAB	
COCCC(=O)NC[C@@H]1COCc2c(C)nnn2C1	96199359	YWLGXRLAIHBZQD-JTQLQIEISA-N	268.317	-0.114	0	40	CBAB	
O=C(NC[C@@H]1CC[C@H]2NCCO[C@H]12)c1cnccn1	96250366	YXTUSBFUPBNILY-HOSYDEDBSA-N	262.313	-0.027	0	40	CBAB	
CCS(=O)(=O)C[C@@H]1CSc2nc(N)cc(=O)n21	217755117	OCYUBNABICCFOT-LURJTMIESA-N	275.355	-0.093	0	40	CBAB	
COCC1(CNC(=O)NCc2nnn(C)n2)CCC1	252483620	FGBGSBRECICQOT-UHFFFAOYSA-N	268.321	-0.174	0	40	CBAB	
C[C@H](CNS(=O)(=O)C1CC1)N(C)S(=O)(=O)C1CC1	252510473	ZLQHOLAXZSEVLM-MRVPVSSYSA-N	296.414	-0.119	0	40	CBAB	
CC(=O)NC[C@]1(O)CCN(c2cc(C)ncn2)C[C@H]1O	257243884	IIZGYJXQMKGYAO-DGCLKSJQSA-N	280.328	-0.777	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)c1cnccn1	257244387	ILBFBMLBQABAQX-LBPRGKRZSA-N	291.355	-0.243	0	40	CBAB	
C[C@@H]1[C@H](N(C)CCO)CCN1C(=O)CCNC(=N)O	330696474	CQFVJIDKAYHHNX-NXEZZACHSA-N	272.349	-0.628	0	40	CBAB	
CCCN(Cc1cnc[nH]1)C[C@@H]1COC[C@@H](O)[C@H]1O	585292293	ZWFRJTZKSLUIAJ-RTXFEEFZSA-N	269.345	-0.010	0	40	CBAB	
N=C1NC(=O)[C@@H](CC(=O)NCCCC(=O)O)S1	4223092	VXVZGYQIUFVNAZ-RXMQYKEDSA-N	259.287	-0.476	0	40	CBAB	
CC[C@@H](CO)NC(=O)C(=O)NCc1ccc2c(c1)OCO2	4476477	STQPALIJRKLVGC-JTQLQIEISA-N	294.307	-0.081	0	40	CBAB	
COc1nc(=O)c(C)cn1[C@@H]1C[C@H](O)[C@H](CO)O1	4557065	OVADECQWSOWNFN-CIUDSAMLSA-N	256.258	-0.799	0	40	CBAB	
C[C@H](Sc1nnnn1C)C(=O)N1CCOCC1	8707846	ASYUQJWIAPEWDP-ZETCQYMHSA-N	257.319	-0.451	0	40	CBAB	
CN(CC(=O)NCCO)S(=O)(=O)c1ccccc1	16187862	WOURJGLJZLKNPU-UHFFFAOYSA-N	272.326	-0.584	0	40	CBAB	
O=C(Cn1nnn(-c2cccs2)c1=O)N1CCNC1=O	29974681	SMIGUUXUSTUIHM-UHFFFAOYSA-N	294.296	-0.958	0	40	CBAB	
CC(=O)N1CCN(c2nc(N)nc3c2nc(C)n3C)CC1	57279131	OZUSPPYRJAXAJA-UHFFFAOYSA-N	289.343	-0.078	0	40	CBAB	
COCCN(CC(N)=O)S(=O)(=O)N1CCCC[C@H]1C	58390916	FNLGUVFFWWKOCO-SNVBAGLBSA-N	293.389	-0.461	0	40	CBAB	
CN(C)C(=O)COC(=O)c1sccc1-n1cnnn1	58939002	HSYIWBYQJXAMEY-UHFFFAOYSA-N	281.297	-0.031	0	40	CBAB	
C[C@@](O)(CO)CNC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1	90287184	BPZYBVZQMVUCJG-RISCZKNCSA-N	284.356	-0.506	0	40	CBAB	
CCn1cc(C(=O)N2CCO[C@H](C(=O)O)C2)cn1	205673929	LZGGQYVSMYVVFS-VIFPVBQESA-N	253.258	-0.171	0	40	CBAB	
CC(C)Nc1ncc(CN[C@@H](CC(N)=O)C(=O)O)cn1	218763601	PVGMHYIJPJEKGU-VIFPVBQESA-N	281.316	-0.285	0	40	CBAB	
CC(=O)N1CCN(Cc2cccnc2)C[C@@H](C(N)=O)C1	257243128	IFOLKPQGRVCKBA-CYBMUJFWSA-N	276.340	-0.153	0	40	CBAB	
Nc1cnn(CC(F)(F)F)c1C(=O)NCCO	685936311	PZGNXBRQPKXFNX-UHFFFAOYSA-N	252.196	-0.250	0	40	CBAB	
CCN1C(=O)CO[C@@H]2CN(C(=O)c3cc[nH]n3)C[C@H]21	1565547610	QPUFZBAOLCUIFI-NXEZZACHSA-N	264.285	-0.519	0	40	CBAB	
COC(=O)COc1nsnc1N1CCOCC1	211433	FXEZNRMPBPFTRR-UHFFFAOYSA-N	259.287	-0.074	0	40	CBAB	
CNc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1	1320012	DYSDOYRQWBDGQQ-FXQIFTODSA-N	265.273	-0.491	0	40	CBAB	
Cn1nccc1C(=O)NC(=S)N1CCC[C@H](C(N)=O)C1	2745608	WXKHWSTXALGUNS-QMMMGPOBSA-N	295.368	-0.368	0	40	CBAB	
OC[C@@H]1O[C@H](n2cnc3ccccc32)[C@H](O)[C@@H]1O	5542403	VQJDOEMQZNKEMJ-QCNOEVLYSA-N	250.254	-0.352	0	40	CBAB	
Cc1cc(C)n2nc(C(=O)O[C@@H](C)C(N)=O)nc2n1	6057193	YPQWTHZXLRIZGK-ZETCQYMHSA-N	263.257	-0.228	0	40	CBAB	
CC(C)[C@H](Sc1nnnn1C)C(=O)NC(N)=O	6643520	PCJLOCKULYGJCP-YFKPBYRVSA-N	258.307	-0.478	0	40	CBAB	
Cc1noc(C)c1S(=O)(=O)N1CCNC(=O)C1	7216384	GRIHXWNKCJOBIM-UHFFFAOYSA-N	259.287	-0.588	0	40	CBAB	
Cn1c(=O)c2[nH]c(N3CCCCC3)nc2n(C)c1=O	18142874	PERZKTBWYMZWBI-UHFFFAOYSA-N	263.301	-0.049	0	40	CBAB	
N[C@@H](C(=O)N1CCS(=O)(=O)CC1)c1ccccc1	36162656	WIMOEAUTROWUOV-LLVKDONJSA-N	268.338	-0.057	0	40	CBAB	
CN1CCN(CCCNC(=O)C2=NNC(=O)CC2)CC1	40419085	GEYVKJCGHBPZJL-UHFFFAOYSA-N	281.360	-0.994	0	40	CBAB	
Cn1ncc2c(=O)n(CC(=O)N3CCSCC3)cnc21	40542174	XWDXFTDTMYALBM-UHFFFAOYSA-N	293.352	-0.295	0	40	CBAB	
COCCCNC(=O)C[C@@H]1SC2=NCCN2C1=O	61719044	CKGVBMRCQPKSBH-QMMMGPOBSA-N	271.342	-0.157	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CCC[C@](C)(C(N)=O)C2)c1	72368820	YJRUGIMLLPTWJS-NSHDSACASA-N	286.357	-0.304	0	40	CBAB	
CN(C)C(=O)N1C[C@H]2OCCN(S(C)(=O)=O)C[C@H]2C1	96108035	ZWSISTCUKUDLTP-NXEZZACHSA-N	291.373	-0.740	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNCc2cnc(N(C)C)nc2)[C@@H]1O	643585573	SYRCODDJTRVLMP-UPJWGTAASA-N	296.371	-0.346	0	40	CBAB	
CNC(=O)[C@H]1C[C@]2(CO1)CN(Cc1cc(C)[nH]n1)CCO2	2056225928	FQUSFESXZOOMIL-TZMCWYRMSA-N	294.355	-0.176	0	40	CBAB	
CC1(C)C(=O)O[C@H](n2cc(F)c(=O)[nH]c2=O)C1=O	1578413	KAFJQYZHZNWMIY-ZETCQYMHSA-N	256.189	-0.674	0	40	CBAB	
Cc1c(C(=O)O)nnn1-c1ccc(S(N)(=O)=O)cc1	11851797	JGTFICUVMGAMBY-UHFFFAOYSA-N	282.281	-0.079	0	40	CBAB	
CCCn1cnc(NC(=O)c2cc(=O)n(C)c(=O)[nH]2)n1	19656162	CYSFNDLMALSZKH-UHFFFAOYSA-N	278.272	-0.673	0	40	CBAB	
CNc1ccccc1C(=O)O[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O	35457024	XLGJBANZFAQPOK-XDJQCPJISA-N	297.307	-0.287	0	40	CBAB	biogenic,in-vitro
COC[C@](C)(O)CNC(=O)C(=O)Nc1ccon1	70643943	BONJBUOSFHQCJR-SNVBAGLBSA-N	257.246	-0.873	0	40	CBAB	
CC(=O)N1CCN(c2ncc(C(=O)O)cn2)CC1	71571877	UXTMKCUJJHQOOB-UHFFFAOYSA-N	250.258	-0.157	0	40	CBAB	
CS(=O)(=O)N1CCCC[C@@H]1Cn1cc(C(=O)O)nn1	95619007	REAKCQUGZLGOMF-MRVPVSSYSA-N	288.329	-0.210	0	40	CBAB	
COCc1cc(=O)n(C)c(N2CCC(N)CC2)n1	96516809	IONSGYCMMOUKDQ-UHFFFAOYSA-N	252.318	-0.146	0	40	CBAB	
CCS(=O)(=O)C[C@]1(C2CC2)OC[C@H](CO)O1	96531911	KVCHUAUQXKEDSN-UWVGGRQHSA-N	250.316	-0.065	0	40	CBAB	
COc1cncc(O[C@@H]2CCN(S(C)(=O)=O)C2)n1	225396437	YOYSKIOPZLEEDF-MRVPVSSYSA-N	273.314	-0.102	0	40	CBAB	
CN(C)C[C@]1(O)CCN(C(=O)C(C)(C)n2cncn2)C1	257330505	XORXKKZOIJULFH-CYBMUJFWSA-N	281.360	-0.462	0	40	CBAB	
C[C@H](C(=O)N1CCOCC1)[C@H]1SC(=O)NC1=O	4316928	IZMUMBFIBIIFSV-NKWVEPMBSA-N	258.299	-0.167	0	40	CBAB	
CO[C@H]1O[C@@H](CO)[C@H](N(C)C(=O)C(F)(F)F)[C@H]1O	5081293	GSWFUCCVGPWZMQ-YTLHQDLWSA-N	273.207	-0.900	0	40	CBAB	
OC[C@@H]1O[C@H](n2cc3ccccc3n2)[C@@H](O)[C@@H]1O	5084592	FURJPRYYMKISSP-USZNOCQGSA-N	250.254	-0.352	0	40	CBAB	
Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)no1	17007155	QKYIWLYYYIBQKJ-UHFFFAOYSA-N	273.314	-0.300	0	40	CBAB	
NC(=O)c1cccc(C(=O)NCC(=O)NC2CC2)c1	23082426	JGGMDOSWKBBGHO-UHFFFAOYSA-N	261.281	-0.206	0	40	CBAB	
NS(=O)(=O)c1ccc2nc3n(c(=O)c2c1)CCC3	39244086	OKYBKCQCEQZPKA-UHFFFAOYSA-N	265.294	-0.010	0	40	CBAB	
COCC(=O)N1CCN(Cc2nc(C)no2)CC1	44950705	CEMQRHITOMYYET-UHFFFAOYSA-N	254.290	-0.331	0	40	CBAB	
NC(=O)[C@@H]1CC(=O)N(CCCN2CCOCC2)C1	45958444	BIHFRAHRVSAMJO-SNVBAGLBSA-N	255.318	-0.958	0	40	CBAB	
CC(=O)N1CCOC[C@H]1C(=O)NCCc1ccc[nH]1	89459426	CWCOJPIUNJPZCO-LBPRGKRZSA-N	265.313	-0.079	0	40	CBAB	
COC(=O)CN(C)C(=O)c1cnn2c1OCCC2	90584021	FNIWUHKNENKACC-UHFFFAOYSA-N	253.258	-0.089	0	40	CBAB	
Cn1nc(CN2CCCC2=O)c2c1CN(C(=O)CO)C2	96259067	QVGTYJYBRKWNKK-UHFFFAOYSA-N	278.312	-0.623	0	40	CBAB	
CN1CCO[C@](C)(C(=O)NCc2ccnn2C)C1	257332829	XYWBYZPHLCPEGZ-LBPRGKRZSA-N	252.318	-0.243	0	40	CBAB	
CCOc1ccn(CC(=O)N2CCOCC2)c(=O)n1	1692902	FLYUIKXCMXXAMG-UHFFFAOYSA-N	267.285	-0.499	0	40	CBAB	
NNS(=O)(=O)c1cc(C(=O)O)cc(C(=O)O)c1	1710102	UWALZFACAZHTQM-UHFFFAOYSA-N	260.227	-0.765	0	40	CBAB	in-vitro
C[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(=O)c1ccccc1	5341259	FTVCEHPWVJXFPG-KMLBKCHNSA-N	281.308	-0.714	0	40	CBAB	
CC(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	23420217	KEKIBLPVPGCOLP-UHFFFAOYSA-N	275.308	-0.105	0	40	CBAB	
CC[C@@H](NC(=O)[C@@H]1CCCCN1S(C)(=O)=O)C(=O)O	35409464	VPDJIBPCBZIIRW-BDAKNGLRSA-N	292.357	-0.220	0	40	CBAB	
Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC(=O)O	37414565	WNLVOXVCONXOBT-UHFFFAOYSA-N	261.303	-0.258	0	40	CBAB	
CCN(C[C@H]1CCOC1)C(=O)Cn1[nH]c(=O)ccc1=O	65393181	OUGAPPYZBJWVGU-SNVBAGLBSA-N	281.312	-0.578	0	40	CBAB	
CNC(=O)C1(C(=O)N2CCN(C[C@@H](C)O)CC2)CCC1	69876639	TZNJAQYNCNLYNR-LLVKDONJSA-N	283.372	-0.572	0	40	CBAB	
O=C1CCCN1CCCN1CCO[C@@H](Cn2cncn2)C1	69981556	DQAPUCQTNKGISZ-CYBMUJFWSA-N	293.371	-0.009	0	40	CBAB	
CN(C)S(=O)(=O)CCCS(=O)(=O)c1nccn1C	71857365	GKNHGFJEAXOSIZ-UHFFFAOYSA-N	295.386	-0.525	0	40	CBAB	
O=C(Cn1cnnn1)Nc1cc(-n2cccn2)ncn1	90614194	AEUXZCVYSIFACH-UHFFFAOYSA-N	271.244	-0.713	0	40	CBAB	
O=S(=O)(N1CCCC1)N1CC[C@@H](n2nccn2)C1	245015220	LRWZWVNLFXXMRS-SNVBAGLBSA-N	271.346	-0.135	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)Cn2cc(C)cn2)C1	257276484	NTXNSYNHDNSHFN-LBPRGKRZSA-N	293.371	-0.672	0	40	CBAB	
CN(C)c1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4975046	CYLYFNNDWSNWPM-DCJFZGGZSA-N	294.311	-0.891	0	40	CBAB	
OC[C@@H]1O[C@@H](n2cnc3ccccc32)[C@@H](O)[C@@H]1O	5542412	VQJDOEMQZNKEMJ-WHOHXGKFSA-N	250.254	-0.352	0	40	CBAB	
O=C(C[C@@H]1NCCNC1=O)Nc1cccc(C(=O)O)c1	6471624	OOHLSQVURIYCNX-JTQLQIEISA-N	277.280	-0.199	0	40	CBAB	
COC(=O)CNC(=O)[C@H]1CC(=O)N(CC(C)C)C1	35221483	ZCVXQQHKHSJQTF-VIFPVBQESA-N	256.302	-0.220	0	40	CBAB	
CCNC(=O)NCCCN(CC)S(C)(=O)=O	48647541	OXWJNGIYSMKORZ-UHFFFAOYSA-N	251.352	-0.023	0	40	CBAB	
NNc1ccncc1S(=O)(=O)N1CCOCC1	70588259	OCLZQYCTKFYANL-UHFFFAOYSA-N	258.303	-0.612	0	40	CBAB	
CC(C)(C)OC(=O)N1CCN(CCS(N)(=O)=O)CC1	71790333	ICBKYAZVWTXCMO-UHFFFAOYSA-N	293.389	-0.172	0	40	CBAB	in-vitro
CCCCS(=O)(=O)N1CCN(C(=O)CO)CC1	95461833	KRTWESVXQVCXGB-UHFFFAOYSA-N	264.347	-0.747	0	40	CBAB	
CS(=O)(=O)N1CCCC[C@H]1Cn1cc(C(=O)O)nn1	95619008	REAKCQUGZLGOMF-QMMMGPOBSA-N	288.329	-0.210	0	40	CBAB	
COC(=O)c1c(S(=O)(=O)N2CC[C@H](N)C2)n[nH]c1C	96517050	UIVSIDCNIJLMNN-ZETCQYMHSA-N	288.329	-0.774	0	40	CBAB	
CC(C)NS(=O)(=O)CCn1cccc(C(=O)O)c1=O	225792322	ZADFEGXDHPIYSR-UHFFFAOYSA-N	288.325	-0.126	0	40	CBAB	
O=C1CO[C@H]2CN(C(=O)CCCn3ccnc3)C[C@@H]2N1	257319866	VUJFVZGMQPKMDE-QWRGUYRKSA-N	278.312	-0.611	0	40	CBAB	
Cc1c(C(=O)NCCO)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-]	1622705	GAUDGJISWUXODW-UHFFFAOYSA-N	297.698	-0.209	0	40	CBAB	
Cc1ccc(N(C[C@@H](O)[C@H](O)[C@H](O)CO)N=O)cc1C	4023118	CFMVTIZLSNKVCX-UPJWGTAASA-N	284.312	-0.134	0	40	CBAB	
CC(C)[C@H](OC(=O)c1nccnc1N)C(=O)NC(N)=O	5040473	YYTNOHLRPQVTHD-ZETCQYMHSA-N	281.272	-0.565	0	40	CBAB	
OC[C@@H]1O[C@H](n2cnc3c2CCCC3)[C@@H](O)[C@@H]1O	5386032	LXNGSSVVNBOLTH-USZNOCQGSA-N	254.286	-0.627	0	40	CBAB	
NCCC(=O)N1CCC2(CC1)NCCc1[nH]cnc12	26476609	ZSXXHJYNXRNDHB-UHFFFAOYSA-N	263.345	-0.278	0	40	CBAB	
CS(=O)(=O)N1CCC(NC(=O)N2CCOCC2)CC1	27340350	PKNSEUOMAUKMFD-UHFFFAOYSA-N	291.373	-0.548	0	40	CBAB	
COCCC(=O)N1CCC[C@H](S(N)(=O)=O)C1	53732219	TZSFYUSWHRTACE-QMMMGPOBSA-N	250.320	-0.698	0	40	CBAB	
C[C@H](Cn1ccnc1)NC(=O)[C@@H]1CCC(=O)NC1	65563858	ZMHYIOPAKPJIEV-NXEZZACHSA-N	250.302	-0.086	0	40	CBAB	
CN(Cc1nnc2n1CCC2)C(=O)c1ccc(=O)[nH]n1	65595502	FEUWAWZCLJSQRN-UHFFFAOYSA-N	274.284	-0.420	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)[C@H]2CCOC2)CC1	69924443	PBIFDEQZEMVZDW-NWDGAFQWSA-N	256.346	-0.062	0	40	CBAB	
N[C@H]1CCc2ccc(S(=O)(=O)NCCO)cc21	72343499	MURXBDHBEZTFOD-NSHDSACASA-N	256.327	-0.097	0	40	CBAB	
CN(C)C(=O)[C@@]1(C)CN(C(=O)c2ccn(C)n2)CCO1	72355282	IBBHUAWWMPEQSJ-CYBMUJFWSA-N	280.328	-0.261	0	40	CBAB	
CN(C)S(=O)(=O)CCCN1CCC[C@H](CO)C1	96417876	SYXAGRJDGYYJIC-NSHDSACASA-N	264.391	-0.028	0	40	CBAB	
Cc1nn(C)c(F)c1S(=O)(=O)N1CCC(N)CC1	238853536	JXCWWWDOCPPTQI-UHFFFAOYSA-N	276.337	-0.021	0	40	CBAB	
CC(=O)N1CCN([C@@H]2CN(C(=O)C3CCC3)C[C@H]2O)CC1	257210700	BVTWFBMRJVWKKV-ZIAGYGMSSA-N	295.383	-0.478	0	40	CBAB	
NC(=O)C(=O)NC[C@@](O)(c1ccccc1)C1CCOCC1	575611585	GJCOXIWBTHDFQU-OAHLLOKOSA-N	292.335	-0.098	0	40	CBAB	
CC(C)NC(=O)N1CC2(CN(C)C[C@@H]3COCCN32)C1	604381708	LHPUYHAYCDVLMU-GFCCVEGCSA-N	282.388	-0.195	0	40	CBAB	biogenic,in-vitro
COC[C@@H]1CN(C(=O)c2ncn(C)n2)Cc2cn(C)nc21	1614930540	WJJRZTWEBOHXGE-JTQLQIEISA-N	290.327	-0.065	0	40	CBAB	
Cn1cnnc1CN1CCC[C@H](NS(=O)(=O)C2CC2)C1	1889114194	WVLLSFRFWRGMKB-JTQLQIEISA-N	299.400	-0.139	0	40	CBAB	
O=S1(=O)C[C@@H](NCCc2ccccc2)[C@@H](O)C1	1238310	AZXCYZDDEDMKGM-NEPJUHHUSA-N	255.339	-0.023	0	40	CBAB	
COCn1cc(C(N)=O)c(=O)c2c(N)nc(SC)nc21	1560460	AREBXRHNJNBCSM-UHFFFAOYSA-N	295.324	-0.202	0	40	CBAB	
C[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O	1576272	AYWFMKWBFAEGFI-OIBJUYFYSA-N	251.286	-0.748	0	40	CBAB	
NC(=O)CC[C@H](NC(=O)c1ccc(N)cc1)C(=O)O	1730554	ZDPIKEVTLBBVHC-VIFPVBQESA-N	265.269	-0.283	0	40	CBAB	
CCC[C@H]1NC(=O)N(Cc2nc(N)nc(N)n2)C1=O	14244353	RAAPCEGQRZDBRT-RXMQYKEDSA-N	265.277	-0.744	0	40	CBAB	
C[C@H](O)CN(C[C@H](C)O)N(C[C@@H](C)O)C[C@@H](C)O	19169427	DVFGCEWIQXYMCX-HUVAQWKNSA-N	264.366	-0.971	0	40	CBAB	
CCCCN[C@H]1CS(=O)(=O)C[C@@H]1NCC(=O)O	22035718	WGJQZZMFAUUWBD-IUCAKERBSA-N	264.347	-0.784	0	40	CBAB	
CC(C)[C@@H](NC(=O)CN1CSCC1=O)C(=O)O	37432686	NEQMSQXHHQMKPX-SECBINFHSA-N	260.315	-0.255	0	40	CBAB	
CC(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1	40528037	QEDAJWYKMSELJK-UHFFFAOYSA-N	286.357	-0.337	0	40	CBAB	
Cc1nn(C)c(C)c1C(=O)N[C@H]1CCC(=O)NC1=O	82261061	FHWLUMNPIMJKKC-QMMMGPOBSA-N	264.285	-0.428	0	40	CBAB	
O=C1NC[C@H](C(=O)NCCc2nnc3n2CCCCC3)N1	89819294	KEJGHPFXMHATOM-SECBINFHSA-N	292.343	-0.655	0	40	CBAB	
CN1CCNC(=O)C12CCN(c1nncs1)CC2	96230414	MUMLSLAUQJYVPT-UHFFFAOYSA-N	267.358	-0.061	0	40	CBAB	
CN(C[C@H]1CCCO1)C(=O)CC[C@@H]1NC(=O)NC1=O	97915182	HYRQRKVCSMHYMJ-BDAKNGLRSA-N	269.301	-0.388	0	40	CBAB	
CN[C@H]1CCN(S(=O)(=O)c2cccc(C(N)=O)c2)C1	98020701	ICGAHGYBSXSVDI-JTQLQIEISA-N	283.353	-0.232	0	40	CBAB	
O=C1[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1ccccc1O	101195638	HQQDXKDIQWQEPU-HNUDOTCJSA-N	289.287	-0.131	0	40	CBAB	
CC1CCN(CC(=O)N2CCO[C@](C)(C(N)=O)C2)CC1	257201721	AITROYNHJSUZME-AWEZNQCLSA-N	283.372	-0.179	0	40	CBAB	
CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C(C)C)C2	514288606	DGWCCAKMOCKSIP-QWHCGFSZSA-N	267.373	-0.254	0	40	CBAB	biogenic,in-vitro
COC[C@@]1(CC(N)=O)CN(C(=O)c2cccn2C)CCO1	585277382	VSPWWUUQWKIPSN-CQSZACIVSA-N	295.339	-0.242	0	40	CBAB	
O=C1NCCC[C@H]1N1CCO[C@H](C(=O)N2CCCCC2)C1	1888882171	QTWHKMZKIMETDQ-OLZOCXBDSA-N	295.383	-0.022	0	40	CBAB	
C/C(NN1CCN(C)CC1)=C1/C(=O)NC(=O)N=C1O	9286917	HNPCWEBBYBFCJM-UHFFFAOYSA-N	267.289	-0.781	0	40	CBAB	
C[S@@](=O)c1ccc(C(=O)N2CCO[C@H](C(N)=O)C2)cc1	50854753	WLYORZXKOCOZRV-YBTHPKLGSA-N	296.348	-0.250	0	40	CBAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)Nc1cn[nH]c1	65414249	ZCHNJVYJUXKTEI-ZETCQYMHSA-N	258.303	-0.034	0	40	CBAB	
CCN(CC)C(=O)CN1CCCN(S(N)(=O)=O)CC1	65453144	OHSPWGVYAYNOSY-UHFFFAOYSA-N	292.405	-0.934	0	40	CBAB	
NC(=O)c1cc(N)ccc1Sc1nncn1N	70462450	IHZQETSSRKPBIH-UHFFFAOYSA-N	250.287	-0.176	0	40	CBAB	
CC(=O)N1CC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1	70811684	VRTLWOABVIAUPP-UHFFFAOYSA-N	297.336	-0.249	0	40	CBAB	
O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)c1ncccn1	257277004	NWBFOKCSYLGWMN-IJLUTSLNSA-N	292.339	-0.570	0	40	CBAB	
CNc1cccc(C(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)n1	585286594	MMQXLLSMDXNKKA-FOGDFJRCSA-N	281.312	-0.684	0	40	CBAB	
CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)[C@H](C)O	2040479	SFVVQRJOGUKCEG-QJZXMWHDSA-N	299.367	-0.327	0	40	CBAB	
OCCCOCC(COCCCO)OCCCO	5113546	DMABVNLMIWMRNK-UHFFFAOYSA-N	266.334	-0.448	0	40	CBAB	
COC[C@H](C)NC(=O)Cn1nnc2ccccc2c1=O	6671871	SPXFXUDFXRKFQN-VIFPVBQESA-N	276.296	-0.057	0	40	CBAB	
Cc1cnc2c(c1N1CCOCC1)c(=O)n(C)c(=O)n2C	12226580	MIRPZGJBKSHJCS-UHFFFAOYSA-N	290.323	-0.223	0	40	CBAB	
Cn1ccnc1C(=O)N1CCO[C@](C)(C(N)=O)C1	72379842	STAFNPVAZRVDKJ-NSHDSACASA-N	252.274	-0.864	0	40	CBAB	
Cc1ccc(C(=O)NCCN2CCOCC2)c(=O)[nH]1	75118561	HMAYKIFYINNMQP-UHFFFAOYSA-N	265.313	-0.255	0	40	CBAB	
COC[C@@]1(C)NC(=O)N(CCCN2CCOCC2)C1=O	97117384	KGOGMLIDPLGULF-CYBMUJFWSA-N	285.344	-0.334	0	40	CBAB	
O=CN[C@]12C(=O)NC(=O)[C@]1(C(=O)O)C21CCCCC1	104073276	FVSJLNMNGGWTOQ-RYUDHWBXSA-N	266.253	-0.837	0	40	CBAB	
COc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1	902207	BCKDNMPYCIOBTA-VQVTYTSYSA-N	281.272	-0.942	0	40	CBAB	in-vitro
COC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)OC	2045605	LEQHUVYJJLWQQU-HTQZYQBOSA-N	262.214	-0.804	0	40	CBAB	
CCCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCCC	3014820	XSSKMPGASXYIDJ-NXEZZACHSA-N	260.334	-0.459	0	40	CBAB	
O=C(CCN1C(=O)CCC1=O)NC[C@H]1CCCO1	11637739	ZOPASCUWXZANJA-SECBINFHSA-N	254.286	-0.179	0	40	CBAB	
CSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@@H]1O	13508807	GXYLOXCSJFJFKA-ICQCTTRCSA-N	298.324	-0.898	0	40	CBAB	biogenic,in-vitro
COc1ccc(C(=O)NC(=O)CN2CCNC(=O)C2)cc1	14118461	RTEQPLKSHVMJSV-UHFFFAOYSA-N	291.307	-0.617	0	40	CBAB	
Cn1nc(C(=O)/N=c2\sccn2C)ccc1=O	23688714	BWXGUTKUWKDHHH-KHPPLWFESA-N	250.283	-0.079	0	40	CBAB	
C[C@@H](C(N)=O)N1CCN([C@H](C)C(=O)NC2CC2)CC1	25319502	AJISMQJDIFCWAL-VHSXEESVSA-N	268.361	-0.855	0	40	CBAB	
C[C@H]1CCCCN1S(=O)(=O)NCCNS(C)(=O)=O	27972766	JTJCTAIKFZBFFE-VIFPVBQESA-N	299.418	-0.756	0	40	CBAB	
Nc1nccc2c1ncn2[C@H]1C=C(CO)[C@H](O)[C@@H]1O	29241832	OMKHWTRUYNAGFG-INTQDDNPSA-N	262.269	-0.791	0	40	CBAB	
CCNC(=O)CN1C(=O)N[C@@H](CCSC)C1=O	40456747	KOCBCFWWVOUSDA-ZETCQYMHSA-N	259.331	-0.204	0	40	CBAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@H]2CCCO2)C1	42772906	QLPYPODLVGBOSS-VHSXEESVSA-N	276.358	-0.294	0	40	CBAB	
C[C@@H](C(=O)O)N(C)C(=O)[C@H]1CCCN(S(C)(=O)=O)C1	54052692	HVZZZMSFQUSTTE-IUCAKERBSA-N	292.357	-0.411	0	40	CBAB	
O=C(O)CN1C(=O)S[C@H]([C@@H]2SC(=O)NC2=O)C1=O	65090474	ISBUDJYFBRDNEO-IUYQGCFVSA-N	290.278	-0.513	0	40	CBAB	
CNC(=O)[C@H]1CN(Cc2nccn2C)CCN1C	72368051	XFFGKEZTFPSQQE-SNVBAGLBSA-N	251.334	-0.718	0	40	CBAB	
C[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O	79798113	JHHDPGPTPONLOU-UUOKFMHZSA-N	269.236	-0.813	0	40	CBAB	
O=C1NC[C@H](C(=O)N[C@@H]2COc3ccccc3C2)N1	89857897	DGFBPPMYRSQCOK-VHSXEESVSA-N	261.281	-0.212	0	40	CBAB	
C[C@H](N1CCN(C(=O)Cn2cnnn2)CC1)C(F)(F)F	96454437	CGRFHYCLLMBOMY-QMMMGPOBSA-N	292.265	-0.232	0	40	CBAB	
Cc1ncc2c(c1O)[C@H](c1c(O)[nH]c(=O)n(C)c1=O)OC2	106880281	NEZQCZNNKWULEW-SNVBAGLBSA-N	291.263	-0.192	0	40	CBAB	
CCS(=O)(=O)CCn1nnnc1CN1CCCC1	217756609	FOFFCQQFQIDSNR-UHFFFAOYSA-N	273.362	-0.296	0	40	CBAB	
Nc1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)O)cn1	218760639	FXJLGKQHBSWUSF-SECBINFHSA-N	262.273	-0.433	0	40	CBAB	
CN(C)CC(=O)N1CC(F)(F)C[C@@]2(CCNC2=O)C1	585093354	QSPHDTCUIRIDBD-NSHDSACASA-N	275.299	-0.078	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cncc(O)c2)[C@@H]1O	585285509	FBVQQUSVDOMWQB-UTUOFQBUSA-N	282.296	-0.366	0	40	CBAB	
CN1C(=O)C(=C2C(=O)NC(=O)NC2=O)c2ccccc21	5510335	GSEGITZJAUJYOS-UHFFFAOYSA-N	271.232	-0.217	0	40	CBAB	
CC(C)NC(=O)CNC(=O)CSc1nnc(N)s1	8066781	NCLFDVNXBRGJKC-UHFFFAOYSA-N	289.386	-0.147	0	40	CBAB	
CCCn1c(N)c(NCCN2CCOCC2)c(=O)[nH]c1=O	20255371	CDJFAUMDUMUUDI-UHFFFAOYSA-N	297.359	-0.727	0	40	CBAB	
NC[C@@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	37230080	ZZFPBRBQJJWPDK-QJPTWQEYSA-N	263.341	-0.413	0	40	CBAB	
COCC(=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1	47996900	DUMKSPIFAUVSRB-GFCCVEGCSA-N	283.372	-0.212	0	40	CBAB	
O=C(NC[C@H]1CCCO1)C1CN(C(=O)c2cnccn2)C1	70841810	ROQGSWKQXDEDQT-LLVKDONJSA-N	290.323	-0.156	0	40	CBAB	
CC(=O)N1CCN(C(=O)N[C@@H](C)c2nncn2C)CC1	89913919	FLEQGRJCOARFSE-VIFPVBQESA-N	280.332	-0.250	0	40	CBAB	
CC(=O)N1C(=O)N(C)[C@@H]2[C@H]1N(C)C(=O)N2C(C)=O	356422	PTCRLTDUDNUBEP-YUMQZZPRSA-N	254.246	-0.534	0	40	CBAB	
COC(=O)C(O)(C(=O)OC)c1cc(O)cc(OC)c1	3845385	OGNPOFZKNGTVQB-UHFFFAOYSA-N	270.237	-0.066	0	40	CBAB	
COC(=O)CNC(=O)N1CCN(c2ncccn2)CC1	9880899	SUDUAPSPPAJIMD-UHFFFAOYSA-N	279.300	-0.519	0	40	CBAB	
COCCn1nnnc1CN1CCN2CCC[C@@H]2C1	20098547	BPGIYMVEJAEXBK-LLVKDONJSA-N	266.349	-0.401	0	40	CBAB	
O=C(O)COc1cccc(CNCCNCCO)c1	62718587	JGZKMDZOHFOTTJ-UHFFFAOYSA-N	268.313	-0.179	0	40	CBAB	
C[C@H](C(=O)NC(N)=O)N1CCC[C@H](C2OCCO2)C1	69416096	QYGAHBIWKNNLTM-BDAKNGLRSA-N	271.317	-0.345	0	40	CBAB	
COCC(=O)N1CCN(C(=O)c2cnccn2)CC1	77811039	ANFJTKHISYKCJI-UHFFFAOYSA-N	264.285	-0.593	0	40	CBAB	
CNC(=O)C[C@H]1C[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2O1	96220084	NHLFYFRPNWTIPI-IQJOONFLSA-N	288.369	-0.296	0	40	CBAB	
Cc1cnc(N2C[C@H]3[C@H](NS(C)(=O)=O)[C@H]3C2)nc1	107253853	RXHZZXYWMFUZAY-MYJAWHEDSA-N	268.342	-0.231	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2ccc(C)nc2)[C@@H](C(N)=O)C1	257227335	FOVDTKILJPCZQX-GFCCVEGCSA-N	290.323	-0.452	0	40	CBAB	
CC(=O)N1CCO[C@@](C)(C(=O)NCc2ccnn2C)C1	257276721	NUWGECLETGDHOW-CYBMUJFWSA-N	280.328	-0.326	0	40	CBAB	
CN(C)c1nccc(N2CCC(S(N)(=O)=O)CC2)n1	408218960	KURYYGKANYEJPT-UHFFFAOYSA-N	285.373	-0.200	0	40	CBAB	
CC(=O)N1C(=O)N(C(C)=O)[C@@H]2[C@@H]1N(C)C(=O)N2C	4844413	NZRTYYIWPFJYNN-HTQZYQBOSA-N	254.246	-0.534	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1C[C@H](N)[C@@H](CO)O1	17157973	MVAJRASUDLEWKZ-XVMARJQXSA-N	250.262	-0.984	0	40	CBAB	
COC(=O)CNC(=O)Cn1nnc2ccccc2c1=O	17440853	SKFJPHOMPVXALB-UHFFFAOYSA-N	276.252	-0.919	0	40	CBAB	
COC(=O)C1(C(=O)OC)CCC1(C(=O)OC)C(=O)OC	19909968	ZGICZKYPIVULCO-UHFFFAOYSA-N	288.252	-0.555	0	40	CBAB	
CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCN	45796143	JZQJTEGCWXAJHE-UHFFFAOYSA-N	269.330	-0.360	0	40	CBAB	
COCCN1CCN(C[C@H](O)Cn2cccn2)C[C@@H]1C	69738894	ZFCMMXIBHRFELK-KBPBESRZSA-N	282.388	-0.104	0	40	CBAB	
CN(C)CCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O	71792686	LQPOKYQPPSTSHV-NJBDSQKTSA-N	280.324	-0.195	0	40	CBAB	
CSC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@H]1O	104896921	GXYLOXCSJFJFKA-RYVZHVEOSA-N	298.324	-0.898	0	40	CBAB	biogenic,in-vitro
CN1CCO[C@H]2CCN(C(=O)c3ccnn3C)C[C@@H]21	408021037	FZQZUIAFUQAUDE-RYUDHWBXSA-N	264.329	-0.035	0	40	CBAB	
Nc1ccccc1N1C(=O)N[C@@H]2CS(=O)(=O)C[C@H]21	575420736	JUZQZBTYKDWVLF-PSASIEDQSA-N	267.310	-0.036	0	40	CBAB	
CCN1CCC(N2CCOC[C@](O)(CC(=O)NC)C2)CC1	585280197	ZWMQNDLNZHPXJJ-HNNXBMFYSA-N	299.415	-0.330	0	40	CBAB	
CSc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1	5046527	HCCOXCDCIWQBMD-ACZMJKKPSA-N	297.340	-0.229	0	40	CBAB	
Cn1nnc2c(=O)n(CC(=O)NCc3ccco3)cnc21	11694263	INZSTORCGYVIEU-UHFFFAOYSA-N	288.267	-0.566	0	40	CBAB	
Cc1c(S(=O)(=O)N2CCC(N)CC2)cnn1C	12357873	SWHQOYIKZPGDJC-UHFFFAOYSA-N	258.347	-0.160	0	40	CBAB	
CSC[C@@H](CO)NC(=O)/C=C\c1c(C)[nH]c(=O)[nH]c1=O	17041717	OEDKPFMHPGEJKW-TUUFMJSCSA-N	299.352	-0.775	0	40	CBAB	
N[C@@H](CCCCn1nnc2c(O)ncnc21)C(=O)O	17046490	DVEDGBXHFNHXPA-LURJTMIESA-N	266.261	-0.491	0	40	CBAB	
Nc1cc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)n[nH]c2c(=S)[nH]1	17210166	PTHQAQQFLXGMLE-PIBYNTJDSA-N	298.324	-0.643	0	40	CBAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(O)nn1	23027242	YDVQFJXMHNYZSO-LURJTMIESA-N	257.271	-0.901	0	40	CBAB	
CCC(=O)N([C@@H]1CCS(=O)(=O)C1)[C@H](C)C(=O)OC	32641414	UOWWAJABQNNKGE-RKDXNWHRSA-N	277.342	-0.026	0	40	CBAB	
Cc1nnc2c(=O)n(CC(=O)O)c3cccnc3n12	32918586	CWLZPYOQJGPPPG-UHFFFAOYSA-N	259.225	-0.168	0	40	CBAB	
Nc1nc(N2CCOCC2)[nH]c(=O)c1Br	40175481	PHXUMMWOVHMZPK-UHFFFAOYSA-N	275.106	-0.049	0	40	CBAB	
C[C@@H](C(=O)N1CCO[C@@H](C(=O)O)C1)n1cccn1	43700842	JCJAXXJTQASXAJ-DTWKUNHWSA-N	253.258	-0.244	0	40	CBAB	
Cn1cc(CCNC(=O)NCc2nnc3n2CCC3)cn1	45387289	UFAPGNRXPNXNIQ-UHFFFAOYSA-N	289.343	0.000	0	40	CBAB	
CN1C[C@@H](C(=O)NCc2nnc3ccccn23)CC1=O	46318981	MJLJMIODQJRXQG-VIFPVBQESA-N	273.296	-0.176	0	40	CBAB	
Cc1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(=O)[nH]1	75119021	HYSJXOVSXXTBCX-UHFFFAOYSA-N	299.352	-0.599	0	40	CBAB	
O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCOCC1	100382666	DMXRRRMQOKATHK-UKJIMTQDSA-N	290.319	-0.348	0	40	CBAB	
CC(NC[C@H]1CCCO1)=C1C(=O)NC(=O)NC1=O	101039315	CADBYXBGFREYKA-SSDOTTSWSA-N	253.258	-0.605	0	40	CBAB	
O=C1C[C@@H](C(F)F)S(=O)(=O)C[C@@H](C(=O)O)N1	225806548	UEQBGTQHFZHXIY-IMJSIDKUSA-N	257.214	-0.992	0	40	CBAB	
CN(CCCN1CCCC1)C(=O)NCc1nnn(C)n1	252488118	IKAUOXMWEAXMKI-UHFFFAOYSA-N	281.364	-0.163	0	40	CBAB	
N[C@@H]1CCc2c(ccc(=O)n2CCN2CCOCC2)C1	306138115	RPQICAGBWFYOOJ-CYBMUJFWSA-N	277.368	-0.004	0	40	CBAB	
CCO[P@](=O)(O)CC(=O)N[C@H](CC(=O)O)C(=O)O	1865662	GYKQVOROPQJYRE-RXMQYKEDSA-N	283.173	-0.748	0	40	CBAB	
O=C1NC(=O)C(=C2C(=O)Nc3ccccc32)C(=O)N1	3023696	RSBVMQXAUOXZOH-UHFFFAOYSA-N	257.205	-0.242	0	40	CBAB	
CCOc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4353127	IQDPMHYKFXFJND-ZSLBOAEBSA-N	299.323	-0.703	0	40	CBAB	
Cc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)nc1NC1CC1	5496606	ORTHDJXORJWHLG-OUAUKWLOSA-N	281.312	-0.233	0	40	CBAB	
NC(=O)C(=O)Nc1ccccc1C(=O)N1CCOCC1	9306786	MANOZRTYCLGVCC-UHFFFAOYSA-N	277.280	-0.417	0	40	CBAB	
O=C(NCCN1CCOCC1)C(=O)NCc1ccncc1	23972572	VAIGYAGKZODAFR-UHFFFAOYSA-N	292.339	-0.854	0	40	CBAB	
CS(=O)(=O)N1CCCN(C(=O)c2ccc[nH]c2=O)CC1	24780009	FUWJVPMRPQNCIJ-UHFFFAOYSA-N	299.352	-0.518	0	40	CBAB	
CCCn1c(N)c(N(C)CCOC)c(=O)[nH]c1=O	24968388	UILXPMBTFBEVIY-UHFFFAOYSA-N	256.306	-0.389	0	40	CBAB	
COC(=O)CN(C(=O)C1CC1)[C@H]1CCS(=O)(=O)C1	32641258	FDDNWJKSDGPQLR-VIFPVBQESA-N	275.326	-0.415	0	40	CBAB	
Cc1nn(C)c2c(=O)n(C)c(N3CCOCC3)nc12	32651379	TWXVAGVXVFHAJV-UHFFFAOYSA-N	263.301	-0.188	0	40	CBAB	
C[C@]1(NC(=S)OCCO)CCS(=O)(=O)C1	40168153	NVGXOXATFABQMZ-QMMMGPOBSA-N	253.345	-0.553	0	40	CBAB	
COc1ncccc1C(=O)N1CCN(S(C)(=O)=O)CC1	40496319	DWLMVJUJXFCYTN-UHFFFAOYSA-N	299.352	-0.192	0	40	CBAB	
O=C(O)[C@H]1CN(C(=O)CCn2ccccc2=O)CCO1	43701238	CDWNZQJVOKYELQ-SNVBAGLBSA-N	280.280	-0.450	0	40	CBAB	
C[C@H]1CN(Cc2nnnn2C2CC2)CCN1C[C@@H](C)O	71864457	CCEVOKBMWJNUBV-WDEREUQCSA-N	280.376	-0.105	0	40	CBAB	
CCS(=O)(=O)N1CCn2c(Cn3cncn3)cnc2C1	96201161	NJWIOLUUXBLEDZ-UHFFFAOYSA-N	296.356	-0.312	0	40	CBAB	
COC(=O)[C@@H](Cc1ccc(OC(=O)CO)cc1)NC(C)=O	113548908	BFARVWZGYQTNDW-GFCCVEGCSA-N	295.291	-0.196	0	40	CBAB	
CNc1nccnc1[C@H]1CN(S(C)(=O)=O)CCO1	257272073	NAZIYWNYVNMTNS-MRVPVSSYSA-N	272.330	-0.149	0	40	CBAB	
O=C(O)CCC(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1	257273118	NFILAZKLOOOASN-CABZTGNLSA-N	257.286	-0.006	0	40	CBAB	
CC(C)CN1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(CCCO)C2	514290305	WUJMLKYJYOZQAX-LSDHHAIUSA-N	297.443	-0.170	0	40	CBAB	biogenic,in-vitro
Cc1nnc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)s1	575423110	OELYPKRBZVBQHY-RITPCOANSA-N	274.327	-0.458	0	40	CBAB	
Cn1cc(C(=O)NCC2(N3CCOCC3)CCC2)nn1	1888834673	CMQIRJVXPWKBHF-UHFFFAOYSA-N	279.344	-0.200	0	40	CBAB	
C[C@H](O)[C@H](NC(=O)Nc1ncnc2[nH]cnc12)C(=O)O	1728069	LRLURXLUACWPAF-WHFBIAKZSA-N	280.244	-0.692	0	40	CBAB	
Cn1nnc2c(N3CCN(C(=O)C4CC4)CC3)ncnc21	13532389	LWOZYLJZOPANBF-UHFFFAOYSA-N	287.327	-0.183	0	40	CBAB	
Cn1c(=O)c2nc(-c3ccccc3)c(=O)[nH]c2n(C)c1=O	17111816	HWRZOCLCLPASEE-UHFFFAOYSA-N	284.275	-0.013	0	40	CBAB	
COC(=O)[C@H]1[C@H]2CS(=O)(=O)C[C@@H]2[C@@H]1C(=O)OC	17139959	ZETDYEHBMHFWAY-XAMCCFCMSA-N	262.283	-0.761	0	40	CBAB	
CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCNCC2)N1C	20388816	IXQYFYGKQCLFCQ-UHFFFAOYSA-N	298.303	-0.662	0	40	CBAB	
C[C@H](CN1CCOCC1)NC(=O)c1cnccn1	44940352	JLKWXCDQZLDKCG-SNVBAGLBSA-N	250.302	-0.073	0	40	CBAB	
CN1C(=O)c2ccc(N3C[C@@H](C(N)=O)CC3=O)cc2C1=O	45958511	BKYMJNIXNKTJAS-ZETCQYMHSA-N	287.275	-0.249	0	40	CBAB	
O=C(NCc1nnc2n1CCC2)N[C@H]1CCS(=O)(=O)C1	55078460	OAASYFAFYBPQNZ-QMMMGPOBSA-N	299.356	-0.789	0	40	CBAB	
Cc1cc(NC(=O)[C@@H](C)N2CCNC(=O)C2)on1	57882565	UMBZLVPBPYVGLF-MRVPVSSYSA-N	252.274	-0.258	0	40	CBAB	
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O	95869783	PCVQISHHKVORII-OBXARNEKSA-N	269.236	-0.812	0	40	CBAB	
COC(=O)[C@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13	100165241	OIOMJQJOJNSNNC-LGTSKVTRSA-N	265.265	-0.312	0	40	CBAB	
Cn1cc(C(=O)NCCn2nnc3ccccc3c2=O)nn1	238943079	WDZQFBKMESTJBH-UHFFFAOYSA-N	299.294	-0.650	0	40	CBAB	
CNC(=O)[C@H]1CN(Cc2cnccn2)CCN(C(C)=O)C1	257211996	CBLVQRJIZGIDSA-LBPRGKRZSA-N	291.355	-0.497	0	40	CBAB	
Cn1cccc(C(=O)N2CC(n3nccn3)C2)c1=O	888106909	BRCNNVNGNHXQPB-UHFFFAOYSA-N	259.269	-0.326	0	40	CBAB	
CN1C(=O)COC[C@@H]2CCN(C(=O)c3cnn(C)c3)C[C@@H]21	2037984789	NWFARQMRHJKURY-JQWIXIFHSA-N	292.339	-0.261	0	40	CBAB	
CSc1nc(N(C)C)nc(N(C#N)C(=N)N)n1	4813634	JVOJNARDOUBIMS-UHFFFAOYSA-N	252.307	-0.160	0	40	CBAB	
O=c1c2cnc(N3CCOCC3)nc2ccn1-n1cnnc1	13638634	UCOAMPHGVYHFOB-UHFFFAOYSA-N	299.294	-0.469	0	40	CBAB	
N[C@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O	15261553	XHHOHZPNYFQJKL-MNOVXSKESA-N	294.307	-0.009	0	40	CBAB	endogenous,in-man
NS(=O)(=O)c1cc2c(cc1Cl)=NC=N[S@]=2(=O)O	18159141	GDBNQDRYVOVAJF-UHFFFAOYSA-N	295.729	-0.428	0	40	CBAB	
CCOC(=O)C1=C(CN2CCOCC2)NC(=O)N[C@H]1C	23750129	AWJLSHSKNQSRFJ-VIFPVBQESA-N	283.328	-0.163	0	40	CBAB	
COCCN(CC(=O)NCCNC(C)=O)Cc1ccco1	26449169	PHOQPPCDVRRUIA-UHFFFAOYSA-N	297.355	-0.020	0	40	CBAB	
CN(CCO)S(=O)(=O)c1ccc(C(=O)O)cc1	32627624	ILBYWGZPGJHUOQ-UHFFFAOYSA-N	259.283	-0.002	0	40	CBAB	in-vitro
CSc1ncc2c(n1)O[C@H]1CNC[C@H]1NC2=O	45796130	QCHXVCCBRSNZBJ-RQJHMYQMSA-N	252.299	-0.339	0	40	CBAB	
CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)CS(C)(=O)=O	96065865	JJIBYWGYBIUOCV-JBLDHEPKSA-N	291.369	-0.174	0	40	CBAB	
CCOC(=O)Cc1c(C)nc2nc(N)[nH]n2c1=O	136503170	BPSTUZSIZHXXHF-UHFFFAOYSA-N	251.246	-0.586	0	40	CBAB	
Cn1ccc(C(=O)NCCN2CCCS2(=O)=O)cc1=O	147674760	ZKDSQLZDYPVUSC-UHFFFAOYSA-N	299.352	-0.849	0	40	CBAB	
CCN1C(=O)CO[C@@H]2CN(C(=O)CC3(O)CCC3)C[C@H]21	1565549189	RFNIMVMXRHOVOC-GHMZBOCLSA-N	282.340	-0.250	0	40	CBAB	
Nc1cccc2nnn([C@H]3CCC(=O)NC3=O)c(=O)c12	1772572765	DXZBHVQOULDEPN-QMMMGPOBSA-N	273.252	-0.649	0	40	CBAB	
CC(C)C[C@H](NC(=O)[C@H](C)O)C(=O)O[C@H](C)C(=O)O	2060999862	GNIAAKBJZHWCRX-YIZRAAEISA-N	275.301	-0.086	0	40	CBAB	
NC(=O)CSc1ncnc2c1cnn2CCO	82050	SKLNIGYJFQILST-UHFFFAOYSA-N	253.287	-0.604	0	40	CBAB	
NC(=O)NC(=O)CSc1nnnn1-c1ccccc1	390188	FNQMMSWWWORCSC-UHFFFAOYSA-N	278.297	-0.051	0	40	CBAB	
CN(C)c1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4975045	CYLYFNNDWSNWPM-WTBMIXGQSA-N	294.311	-0.891	0	40	CBAB	
CN1C(=O)/C(=c2\sc3n(c2=O)CCN=3)c2ccccc21	5214052	XHYZBUDSPOWTQF-KHPPLWFESA-N	285.328	-0.282	0	40	CBAB	
Cc1ccc(NC[C@@H](O)[C@@H](O)[C@@H](O)CO)cc1C	12656300	ZPFOXBJGVIUHDO-FRRDWIJNSA-N	255.314	-0.210	0	40	CBAB	
NC(=O)CNC(=O)COCC(=O)Nc1ccc(Cl)cc1	13844761	UJBWEDCITSYLGR-UHFFFAOYSA-N	299.714	-0.103	0	40	CBAB	
O=S1(=O)CC[C@@H](CNC(=S)OCCOCCO)C1	40168516	FURFXCWVHGIKDC-VIFPVBQESA-N	297.398	-0.679	0	40	CBAB	
O=C(NCc1ccc2c(c1)OCO2)[C@@H]1C[C@@H](O)CN1	40854049	GGSSAAREGWLGTG-ZJUUUORDSA-N	264.281	-0.246	0	40	CBAB	
C[C@@H](Cn1cncn1)NC(=O)[C@@H]1CC(=O)N(C)C1	65492412	PWRMNCMHKMKPLJ-DTWKUNHWSA-N	251.290	-0.739	0	40	CBAB	
CC(=O)NCC1CCN(C(=O)c2ccc(=O)[nH]n2)CC1	65578176	LNFPFGMMXJAWLB-UHFFFAOYSA-N	278.312	-0.242	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)c2cnccn2)CCO1	72379520	CSSSFUSTYGWETQ-VIFPVBQESA-N	250.258	-0.936	0	40	CBAB	
Cc1n[nH]c([C@H]2CN(C(=O)[C@@H](C)n3cncn3)CCO2)n1	78888716	LSNNKQSUZVNXOX-PSASIEDQSA-N	291.315	-0.134	0	40	CBAB	
COC[C@H](NC(=O)[C@@H]1CC1(Cl)Cl)C(N)=O	89377417	XEAXSEDKAQZDGP-WHFBIAKZSA-N	255.101	-0.203	0	40	CBAB	
CNC(=O)CN1CCN(Cc2cnc(C)s2)CC1=O	95404910	UPRSWRDBVMQXPE-UHFFFAOYSA-N	282.369	-0.158	0	40	CBAB	
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cccnc3)C[C@H]2N1C	96054213	HUWLSZIQVDHQTR-RWMBFGLXSA-N	288.351	-0.028	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(N)C(=O)O	218015514	NSDLNZPQGPWIEN-KKZNHRDASA-N	255.295	-0.021	0	40	CBAB	
NCC(=O)N1CCOC[C@H](Cc2ncccn2)C1	257287177	POVLQADVMJDODT-SNVBAGLBSA-N	250.302	-0.547	0	40	CBAB	
COCC(=O)N[C@@H]1CN(Cc2cccc(C)n2)C[C@H]1O	257318373	VNQANEHAFXEQNI-CHWSQXEVSA-N	279.340	-0.302	0	40	CBAB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)NCCCO)C1	330517926	JGOORQGMCNGZIH-SNVBAGLBSA-N	278.374	-0.453	0	40	CBAB	
CNC(=O)N(O)[C@@H]1N(C)C(=O)N(CC(=O)OC)C1(C)C	500911	LGQWIEYPOWYGRN-QMMMGPOBSA-N	288.304	-0.338	0	40	CBAB	
Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](O)CO1	1703266	NCOXWUCHLQRZJI-FSDSQADBSA-N	251.246	-0.951	0	40	CBAB	
CCCCOC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	5172945	SNERBEIUPQAMMH-UHFFFAOYSA-N	294.311	-0.223	0	40	CBAB	
COC(=O)CNC(=O)CSc1n[nH]c(=O)n1C1CC1	8503727	XAOHLXMLIJUBIJ-UHFFFAOYSA-N	286.313	-0.712	0	40	CBAB	
CC(C)(C)N1C(=O)N2CN(CCO)CN3C(=O)N[C@H]1[C@@H]32	19933050	PYSVNRWQTAWWFJ-BDAKNGLRSA-N	283.332	-0.577	0	40	CBAB	
Cn1cc(S(=O)(=O)NCC(=O)N2CCCC2)cn1	32929470	IOPQNKGADJMNMV-UHFFFAOYSA-N	272.330	-0.679	0	40	CBAB	
CN1N=C(C(=O)N2CCN(C(=O)C3CC3)CC2)CCC1=O	40474079	AESVAHPUXYVCMU-UHFFFAOYSA-N	292.339	-0.325	0	40	CBAB	
CN(C)S(=O)(=O)NCc1nn(C)c(=O)c2ccccc12	75148979	NNXFBKHNYAAIGP-UHFFFAOYSA-N	296.352	-0.171	0	40	CBAB	
Cn1[nH]c(Br)c2/c(=N\CCN)ncnc1-2	100828934	HOESFJSLVHOLCB-YRNVUSSQSA-N	271.122	-0.130	0	40	CBAB	
O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NC[C@@H]1CCCO1	101942139	WTXGQSXRJUJEMT-QHZLYTNSSA-N	267.281	-0.064	0	40	CBAB	
NC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(N)=O	1640119	NGQXBWKMPPALND-SECBINFHSA-N	265.269	-0.358	0	40	CBAB	
C[C@H](NC(N)=O)C(=O)NCC(=O)OCc1ccccc1	3342626	QJKBBBKDEIRKIS-VIFPVBQESA-N	279.296	-0.097	0	40	CBAB	
CC[C@@H](c1nnnn1CCOC)N1CCC(C(N)=O)CC1	4862094	BDMJGKAZCCBZTB-NSHDSACASA-N	296.375	-0.032	0	40	CBAB	
O=S1(=O)CC[C@H](S(=O)(=O)N2CCCC2)C1	5012175	XMKDVLMMYWBKBM-QMMMGPOBSA-N	253.345	-0.401	0	40	CBAB	
C[C@@H]1C[C@H]1C(=O)NCCC(=O)NCC(=O)Nc1cn[nH]c1	51413687	ZKXCWMWTHAXMKF-PSASIEDQSA-N	293.327	-0.373	0	40	CBAB	
NC(=O)C1CCN(C(=O)CCn2cncn2)CC1	55530406	AKDJFMHMERGQLR-UHFFFAOYSA-N	251.290	-0.608	0	40	CBAB	
CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc[nH]c2=O)C1	65566057	UUDCZRWMCRCGNK-VIFPVBQESA-N	299.352	-0.015	0	40	CBAB	
CC(C)N1CCN(Cc2nccn2C)C[C@@H]1C(N)=O	72368049	CAXFSYFVZGYXGJ-LLVKDONJSA-N	265.361	-0.200	0	40	CBAB	
Cc1ncncc1C(=O)N1CCO[C@](C)(C(N)=O)C1	72378258	GDDMCRATXMSZLK-LBPRGKRZSA-N	264.285	-0.499	0	40	CBAB	
Cn1cc(C(=O)C[C@H]2CCCN2CC(N)=O)cn1	84317329	LYBUSDZQRJFLPT-SNVBAGLBSA-N	250.302	-0.057	0	40	CBAB	
CCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CN)[C@@H](O)[C@H]2O1	604381216	FUWRVMRQXYBWHG-AGACJPFCSA-N	258.318	-0.853	0	40	CBAB	biogenic,in-vitro
CCCn1nc(-c2nonc2N)nc1-c1nonc1N	2285051	DGIPABZQVBYBEX-UHFFFAOYSA-N	277.248	-0.048	0	40	CBAB	
O[C@@H]1[C@@H](NCCc2ccccc2)OC[C@@H](O)[C@H]1O	4580554	PZNRSLJRBCKNLL-NDBYEHHHSA-N	253.298	-0.742	0	40	CBAB	
CCOC(=O)[C@H]1C[C@@H](O)[C@H](C(=O)OCC)C[C@@H]1O	4759192	LIDAQHTYHFTVGI-YNFQOJQRSA-N	260.286	-0.139	0	40	CBAB	in-vitro
C[C@@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)NC(N)=O	8503991	GPMTZPHGVDTQQU-SCSAIBSYSA-N	271.302	-0.418	0	40	CBAB	
Nc1cc(=O)[nH]c(SC2=N[C@@H](N)C[C@H](O)C2)n1	17193123	DWTKYFQMQZOWQM-CRCLSJGQSA-N	255.303	-0.718	0	40	CBAB	
CCN(CC)C(=O)N1CCN(CC(=O)NC(N)=O)CC1	29915202	LPZKFMDAZSPIRA-UHFFFAOYSA-N	285.348	-0.739	0	40	CBAB	
O=C(O)CCc1nc(CCN2CCOCC2)no1	75701776	YNOABMALZMHURD-UHFFFAOYSA-N	255.274	-0.039	0	40	CBAB	
CC(C)S(=O)(=O)N1CC[C@@](O)(CN2CCOCC2)C1	257266462	MDDOCRHNVMUGMY-GFCCVEGCSA-N	292.401	-0.506	0	40	CBAB	
CCCC(=O)N1CC2(C1)CN(C)[C@H](C(=O)NC)CO2	575404931	POZKUQGBWVVHCR-JTQLQIEISA-N	269.345	-0.556	0	40	CBAB	
Cc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1C	4010854	QUNVURUBSSMPMA-MRTXSQPYSA-N	284.308	-0.518	0	40	CBAB	
COCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O	4569247	MAEIXDKFPYLRGZ-UHFFFAOYSA-N	298.320	-0.406	0	40	CBAB	
C[C@H](O)CNC(=O)CSC1=NC(=O)C[C@@H](C)N1	6175561	ONHFKZLERUCGJA-RQJHMYQMSA-N	259.331	-0.519	0	40	CBAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1CCCO[C@@H]13	6645412	IUOYQEHMOHDDDU-JRCOPKIYSA-N	251.238	-0.401	0	40	CBAB	
Cn1c(=O)c2c(ncn2CCC(=O)NC2CC2)n(C)c1=O	16199790	WHNHZBAZMBTSJJ-UHFFFAOYSA-N	291.311	-0.898	0	40	CBAB	
CCc1cnc2c(c1NC[C@H](C)O)c(=O)n(C)c(=O)n2C	22767704	PENPIESHZMGVKN-QMMMGPOBSA-N	292.339	-0.013	0	40	CBAB	
CC(C)[C@@H](Sc1nc(=O)[nH]n1C)C(=O)NC(N)=O	29747888	DZFOAHWUMKQTSK-RXMQYKEDSA-N	273.318	-0.580	0	40	CBAB	
CC[C@@H](C)C(=O)NCC(=O)N[C@H]1CCCCNC1=O	48966029	QSOXCAMGUVNEJG-ZJUUUORDSA-N	269.345	-0.066	0	40	CBAB	
COc1c(CNCCCNS(C)(=O)=O)c(C)nn1C	58393359	ROFGXCZGEIYWDS-UHFFFAOYSA-N	290.389	-0.234	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)CCS(C)(=O)=O)C[C@@H](C)N1	70076754	IBONPUMLMAJIDH-RKDXNWHRSA-N	284.403	-0.957	0	40	CBAB	
CNC(=O)[C@@H]1CN(c2nc(C)cc(C)n2)CCN1C(C)=O	72369202	CVIUIULAGAWZFZ-LBPRGKRZSA-N	291.355	-0.123	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)N2CCCC[C@@H]2CN)CCO1	88914118	HWXWXKAWKRMATD-WDEREUQCSA-N	277.390	-0.235	0	40	CBAB	
Cc1nonc1NC(=O)CSc1nc(N)cc(=O)[nH]1	95471374	ZSVSDQMNMINPOA-UHFFFAOYSA-N	282.285	-0.226	0	40	CBAB	
O=C1C[C@@H]2[C@H](CCN2C(=O)c2ccncc2)N1CCO	96081273	DZMKIDAHANAPEO-NWDGAFQWSA-N	275.308	-0.111	0	40	CBAB	
CO[C@@H]1CN(C(=O)CS(C)(=O)=O)Cc2ccnn2C1	247545090	UDLJMSQXOZDLMI-SNVBAGLBSA-N	287.341	-0.715	0	40	CBAB	
CCc1nccn1CC(=O)N1CC[C@@](O)(CN(C)C)C1	257273916	NITQNEZLWHQTKJ-CQSZACIVSA-N	280.372	-0.030	0	40	CBAB	
CC(=O)N1CCN(C(=O)C2CCOCC2)C[C@@H](C(N)=O)C1	257331570	XTKJPCKBLODPJS-LBPRGKRZSA-N	297.355	-0.795	0	40	CBAB	
CN1CCOC[C@]2(C1)CN(C(=O)c1csnn1)CCO2	1614927789	BZTFWCBFOFJTKN-LBPRGKRZSA-N	298.368	-0.289	0	40	CBAB	
CN1C(=O)[C@H]2CN(Cc3ccn(C)c(=O)c3)C[C@@H]2C1=O	1888882163	NNZMMZLZIGRDRZ-QWRGUYRKSA-N	275.308	-0.568	0	40	CBAB	
CC[C@H](C)C[C@@H](NC(=O)CO)C(=O)OCC(=O)O	2060999733	TXJMPGLKWSGTRY-JGVFFNPUSA-N	261.274	-0.473	0	40	CBAB	
CCOC(=O)c1cnc(N2CCN(C)CC2)[nH]c1=O	4385460	OMOMIJPCAJTXNJ-UHFFFAOYSA-N	266.301	-0.302	0	40	CBAB	
NC1=NC(=O)[C@@H]([C@]2(O)C(=O)Nc3ccccc32)S1	9880526	VDRMAROPOXATEN-CPCISQLKSA-N	263.278	-0.217	0	40	CBAB	biogenic
C[C@@H]1CCC[C@H]1OC[C@H](O)CN(CCO)CCO	10434853	LGOCJTZJSNPYME-JHJVBQTASA-N	261.362	-0.161	0	40	CBAB	
CN(CN1C(=O)CCC1=O)CN1C(=O)CCC1=O	31771923	ZLFOXAPARJYXQI-UHFFFAOYSA-N	253.258	-0.869	0	40	CBAB	
COC(=O)[C@@H]1CCC(N2C(=O)CC[C@H]2C(=O)OC)=N1	31830048	DWAVYBBZNVKVJT-YUMQZZPRSA-N	268.269	-0.116	0	40	CBAB	
NC(=S)Nn1ccc2c(nnc3ccnn32)c1=O	40163911	JSPMWVXSQFPGHY-UHFFFAOYSA-N	261.270	-0.774	0	40	CBAB	
NC(=O)CN1CCC[C@@H](NC(=O)c2ncccc2O)C1	69538321	VEUZPXDFURAXBS-SECBINFHSA-N	278.312	-0.533	0	40	CBAB	
COc1nn(C)cc1C(=O)N1C[C@H]2C[C@H]1C(=O)O2	206632660	FCSDGEBHDOYVRX-SVRRBLITSA-N	251.242	-0.431	0	40	CBAB	
CC(=O)NCC(=O)N1CCC[C@H](Oc2cccnn2)C1	225455790	WLEPZFSEUNCCME-NSHDSACASA-N	278.312	-0.018	0	40	CBAB	
O=C(Cn1cccn1)N[C@@H]1CCCC[C@@H](O)[C@@H]1O	585183783	YYCGARXLRVXIMT-CKYFFXLPSA-N	253.302	-0.336	0	40	CBAB	
COc1cc(C(=O)N2CCC3(CC2)CNC(=O)CO3)on1	1146936012	QHIKGAIXVWRBOM-UHFFFAOYSA-N	295.295	-0.196	0	40	CBAB	
CCOC(=O)[C@]1(O)CS[C@](O)(C(=O)OCC)CS1	1721730	HEPGDTBVAQJAOL-UWVGGRQHSA-N	296.366	-0.030	0	40	CBAB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@]2(O)[C@@H](O)[C@@H]1O	4776209	GHORKSQKOQVZGB-LHEWDLALSA-N	298.291	-0.486	0	40	CBAB	
COCCCNC(=O)Cn1nnn(-c2cccs2)c1=O	14092830	STAYHYWEZNQYJD-UHFFFAOYSA-N	297.340	-0.357	0	40	CBAB	
Cn1c(=O)c2nc(-n3ccc(=N)cc3)[nH]c2n(C)c1=O	17064363	NZXOXFICEVNNIJ-UHFFFAOYSA-N	272.268	-0.770	0	40	CBAB	
CCCNC(=O)CNC(=O)CNC(=O)Cc1ccccc1	22692388	VWSUNXFYGPUMTQ-UHFFFAOYSA-N	291.351	-0.012	0	40	CBAB	
CN(C[C@@H]1COc2ccccc2O1)S(N)(=O)=O	44907561	FEUJTRVAHXWCMM-MRVPVSSYSA-N	258.299	-0.038	0	40	CBAB	
O=C(O)CONS(=O)(=O)c1ccc2c(c1)OCCO2	70185482	ZQDGUXJNZSBHDX-UHFFFAOYSA-N	289.265	-0.248	0	40	CBAB	
CNC(=O)c1ccc([C@@H]2CN(S(C)(=O)=O)CCO2)nc1	72380862	ATVSAVWFXNXFNJ-NSHDSACASA-N	299.352	-0.226	0	40	CBAB	
C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1CC=CCC1	95466153	JEECSYLNDOMWDC-GHMZBOCLSA-N	272.370	-0.060	0	40	CBAB	
CNC(=O)[C@H]1CCCCN1S(=O)(=O)c1cn(C)cn1	257219122	DFRFLKQKHWRERJ-SECBINFHSA-N	286.357	-0.291	0	40	CBAB	
Cc1c[nH]c([C@H]2COCCN2CC(=O)N2CCOCC2)n1	257292083	QJWZYEMRGKLIKH-GFCCVEGCSA-N	294.355	-0.050	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)Cc2cn(C)cn2)[C@@H]1O	585290450	DCQSJZCCAUXZSF-UTUOFQBUSA-N	255.318	-0.373	0	40	CBAB	
COC(=O)c1ccc(NC(=O)COC(=O)CO)cc1	864349735	ULMSDOVQHLEHLC-UHFFFAOYSA-N	267.237	-0.053	0	40	CBAB	
CC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21	88341	MWHWTXULRQTAPZ-JDDHQFAOSA-N	262.258	-0.852	0	40	CBAB	
Cn1c(=O)c2nc(SCC(=O)O)n(C)c2n(C)c1=O	1593023	ZZFILLWIULOMBV-UHFFFAOYSA-N	284.297	-0.853	0	40	CBAB	
C1OC[C@@H]([C@@H]2OCO[C@@H]2[C@@H]2OCO[C@@H]2[C@H]2COCO2)O1	5600606	DVCKAQMOLVJADV-CJXDBHJTSA-N	290.268	-0.785	0	40	CBAB	
Cc1cc(NC(=O)Cn2cnc3c(nnn3C)c2=O)no1	12443943	DBZQDNVAXKQTPO-UHFFFAOYSA-N	289.255	-0.540	0	40	CBAB	
CCc1nnc(NC(=O)CCn2[nH]c(=O)ccc2=O)s1	14095653	IUKOACAZNBGCEO-UHFFFAOYSA-N	295.324	-0.021	0	40	CBAB	
O=S1(=O)C[C@H](O)[C@@H](N2CCN(c3ccccn3)CC2)C1	37487472	QFFWRXKBKYPTSH-RYUDHWBXSA-N	297.380	-0.639	0	40	CBAB	
C1CN=C(NC[C@H]([C@H]2CCOC2)N2CCOCC2)NC1	58393007	TXDJLBZOOKHFEN-QWHCGFSZSA-N	282.388	-0.337	0	40	CBAB	
CN(CC(=O)N1CCOCC1)Cc1ccn(C)c(=O)c1	65285988	MNJCZRLNHMPFBO-UHFFFAOYSA-N	279.340	-0.324	0	40	CBAB	
CN1CCN2CCN(C(=O)c3ccc(N)nc3)C[C@H]2C1=O	65385454	PMSZZRFFSVLXFC-NSHDSACASA-N	289.339	-0.738	0	40	CBAB	
O=C(NCC[C@@H](O)C1CC1)C(=O)NC[C@H]1CCCO1	77108522	XDCMCQBHMHQHLX-GHMZBOCLSA-N	270.329	-0.441	0	40	CBAB	
O=C(O)[C@H]1[C@H]2C=C[C@]3(O2)[C@@H]1C(=O)N1CCCO[C@@H]13	100840272	IUOYQEHMOHDDDU-GEIIOQGVSA-N	251.238	-0.401	0	40	CBAB	
CS(=O)(=O)NCCc1cncc([C@@H]2CNCCO2)n1	257198137	UIZAONQQDMRFDQ-NSHDSACASA-N	286.357	-0.771	0	40	CBAB	
CO[C@@H]1CC[C@@H](N(C)C(=O)CCN2CCCC2=O)[C@H]1O	257331620	XTOXDUDHVLKORH-JTNHKYCSSA-N	284.356	-0.004	0	40	CBAB	
CN1CCO[C@@H]2CN(C(=O)C3CC(O)C3)CC[C@@H]2C1	1565549555	SYUVNWBLHUJLSJ-IKWCTNDRSA-N	268.357	-0.064	0	40	CBAB	
Cc1cn([C@@H]2CC[C@](CO)(CF)O2)c(=O)[nH]c1=O	1650858	FKVYQXLAWWGQES-GZMMTYOYSA-N	258.249	-0.145	0	40	CBAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N3CCCO[C@H]3[C@]23C=C[C@H]1O3	4046862	IUOYQEHMOHDDDU-GSWGEFNESA-N	251.238	-0.401	0	40	CBAB	
O=c1c2ccccc2ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4990790	LVFOHHDSTHVJEE-SBFPOUOMSA-N	278.264	-0.992	0	40	CBAB	
O=C(O)c1ccc(S(=O)(=O)NCCO)s1	38058674	XVZVTJFGRDNADF-UHFFFAOYSA-N	251.285	-0.283	0	40	CBAB	in-vitro
Cc1nonc1CNC(=O)[C@@H]1CN(C)CCN1C	72367694	PPBLZJIHOMTYHA-JTQLQIEISA-N	253.306	-0.760	0	40	CBAB	
C[C@]1(C(=O)N2CCOCC2)CN(Cc2ncc[nH]2)CCO1	72379807	HZTIRBZTEODIII-CQSZACIVSA-N	294.355	-0.141	0	40	CBAB	
CC(C)NCCN1CCN(S(C)(=O)=O)[C@@H](C)C1	193491057	ZBXZMRVHCUPBEF-NSHDSACASA-N	263.407	-0.050	0	40	CBAB	
CC(C)OCCCNC(=O)CN(C)S(=O)(=O)N(C)C	225963212	AKXLUEQREOGVOK-UHFFFAOYSA-N	295.405	-0.344	0	40	CBAB	
CN(C)C(=O)[C@@H]1CN(C(=O)c2ccn(C)n2)CCN1C	257238435	HKZIIMRGGPHOKB-NSHDSACASA-N	279.344	-0.736	0	40	CBAB	
Nc1nccnc1C(=O)N[C@H](CO)CN1CCCCC1	288594735	SRCAHXXILYVPIM-JTQLQIEISA-N	279.344	-0.365	0	40	CBAB	
O=C(O)C12C3C4C1C1C2C3C41C(=O)N1CCOCC1	329780380	SHIBXKANMPGROO-UHFFFAOYSA-N	261.277	-0.332	0	40	CBAB	
Cc1cn([C@H]2CN(C3CCOCC3)C[C@@H]2O)c(=O)nc1O	1615190081	CFUPHQJGMFZYMP-RYUDHWBXSA-N	295.339	-0.346	0	40	CBAB	
CC(C)n1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C	180718	CWDBLJPNJGBWBZ-UHFFFAOYSA-N	297.340	-0.418	0	40	CBAB	
CNC(=O)OCCS(=O)(=O)CCOC(=O)NC	1665385	YQMSFHXCASMSFL-UHFFFAOYSA-N	268.291	-0.887	0	40	CBAB	
COc1ccc(C(=O)O)cc1S(=O)(=O)NCC(=O)O	3346262	MOMBQPKCHILAKO-UHFFFAOYSA-N	289.265	-0.244	0	40	CBAB	
O=C(NCCO)C(=O)NC[C@H]1COc2ccccc2O1	4552607	ZEEXUZVDZMMPHF-VIFPVBQESA-N	280.280	-0.949	0	40	CBAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN(C)C	6059600	AKUNQNICPJUXPH-UHFFFAOYSA-N	290.327	-0.454	0	40	CBAB	
OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@H]1O	13547961	XHRJGHCQQPETRH-GAWUUDPSSA-N	286.675	-0.909	0	40	CBAB	in-vitro
CCn1c(SCC(=O)OC)nc2c1c(=O)[nH]c(=O)n2C	16839492	OSXSDWBOBOTEMV-UHFFFAOYSA-N	298.324	-0.292	0	40	CBAB	
O=C([C@H]1COc2ccccc2O1)N1CCN(CCO)CC1	35107173	UCXYNDQZJIOVOB-CQSZACIVSA-N	292.335	-0.037	0	40	CBAB	
CNC(=O)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2	40268287	XBQRJJCSJNYQDB-UHFFFAOYSA-N	263.253	-0.274	0	40	CBAB	
CC(C)CN1C[C@H](C(=O)NCc2nnn[nH]2)CC1=O	44929280	KUDHZKZRKWGFCB-MRVPVSSYSA-N	266.305	-0.680	0	40	CBAB	
COc1ccc(C(N)=O)cc1N1C[C@H](C(N)=O)CC1=O	45953262	QJIREXQVPDTBQR-MRVPVSSYSA-N	277.280	-0.368	0	40	CBAB	
COCCNC(=O)C(=O)Nc1cccc(-n2cnnc2)c1	49550443	WHFPLEMQFSHBSF-UHFFFAOYSA-N	289.295	-0.032	0	40	CBAB	
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1COCCO1	68562128	PEJQOEDLFLXJRZ-NWDGAFQWSA-N	278.308	-0.385	0	40	CBAB	
Cc1nnc2n1CCN(CC(=O)N1CCO[C@@H](C)C1)C2	69632835	JAEXYSPEQRKXHX-JTQLQIEISA-N	279.344	-0.351	0	40	CBAB	
O=S(=O)([C@@H]1CCOC1)N1CCN2CCC[C@@H]2C1	72287947	LPXICDKKMOXWKN-GHMZBOCLSA-N	260.359	-0.115	0	40	CBAB	
COCCN1CCN(S(=O)(=O)c2ccn(C)c2)CC1	78254051	DFYXVPGNVYRJRW-UHFFFAOYSA-N	287.385	-0.022	0	40	CBAB	
CN(C1CC1)S(=O)(=O)N1CCN(c2ncccn2)CC1	95399002	CLROBWWVQCURMQ-UHFFFAOYSA-N	297.384	-0.062	0	40	CBAB	
CN(C)C(=O)COC[C@@H]1CN(C(N)=O)Cc2nccn2C1	96066847	URPNBERIFVIMNX-JTQLQIEISA-N	295.343	-0.502	0	40	CBAB	
CCS(=O)(=O)N1CC[C@](O)(CN2CCCC2)C1	205691290	YMCURPUTCSHGRC-NSHDSACASA-N	262.375	-0.131	0	40	CBAB	
CN(CC(=O)N[C@H]1CCn2nccc2C1)S(C)(=O)=O	244970286	HREKRQLBMXIHBU-VIFPVBQESA-N	286.357	-0.795	0	40	CBAB	
CCCCS(=O)(=O)N1C[C@H]2O[C@H](C[C@H]2C(=O)NC)C1	248170347	RPKAZBPXXXEVSR-GMTAPVOTSA-N	290.385	-0.048	0	40	CBAB	
Cn1cc(C(=O)N2CCCN([C@H]3CCOC3)CC2)nn1	1565521818	BULIOLOSZXADGG-NSHDSACASA-N	279.344	-0.248	0	40	CBAB	
NC(=O)CC[C@@H](NC(=O)c1ccc(N)cc1)C(=O)O	2036153	ZDPIKEVTLBBVHC-SECBINFHSA-N	265.269	-0.283	0	40	CBAB	
O=C(O)CNS(=O)(=O)c1ccc(C(=O)O)cc1	3905995	YFZZDGSDTYCIRR-UHFFFAOYSA-N	259.239	-0.252	0	40	CBAB	
Cn1c(=O)[nH]c(N)c([C@H]2OC(=O)c3ccccc32)c1=O	9419124	GWTUPNHKHVPEFK-VIFPVBQESA-N	273.248	-0.084	0	40	CBAB	
O=S1(=O)C[C@H]2NC(=S)N(C[C@H]3CCCO3)[C@@H]2C1	12176071	PIJOLBLNQCONDY-IWSPIJDZSA-N	276.383	-0.479	0	40	CBAB	
CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)O	19978909	WQENNCCHBPDCIV-YUMQZZPRSA-N	278.330	-0.418	0	40	CBAB	
CC(=O)NCCNS(=O)(=O)c1cccc(N)c1	36746284	NGKPXPHFNAFEOF-UHFFFAOYSA-N	257.315	-0.317	0	40	CBAB	in-vitro
O=C1CN(C(=O)CCC(=O)Nc2nncs2)CCN1	40267133	WEXBNLBBSMCICE-UHFFFAOYSA-N	283.313	-0.785	0	40	CBAB	
C[C@@]1(C(=O)N2CCOCC2)CN(Cc2ncc[nH]2)CCO1	72379808	HZTIRBZTEODIII-AWEZNQCLSA-N	294.355	-0.141	0	40	CBAB	
Cc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c(=O)[nH]1	75118618	ODKLOOXWLBTLNN-MRVPVSSYSA-N	270.310	-0.400	0	40	CBAB	
CN(C)C(=O)CN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1=O	96245021	QRIIGEPQYHGINS-MNOVXSKESA-N	289.339	-0.541	0	40	CBAB	
CCN(CC)CCN1CCn2c(nn(C)c2=O)C1	96499936	HJYITNVWUZENCG-UHFFFAOYSA-N	253.350	-0.261	0	40	CBAB	
O=C(N[C@@H]1CN(c2cnccn2)C[C@H]1O)c1cc[nH]n1	257202771	ANIUQUFEGJGSIK-NXEZZACHSA-N	274.284	-0.821	0	40	CBAB	
CC(C)(C(=O)N1CCO[C@](C)(C(N)=O)C1)n1cncn1	257225397	FGAGMHXOEDOUBE-LBPRGKRZSA-N	281.316	-0.884	0	40	CBAB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@]1(O)CCOC1	390828357	ARZOZPPQJPOQSW-AWEZNQCLSA-N	289.291	-0.236	0	40	CBAB	
O=C1CN(C[C@H](O)COc2ccccc2)CCN1	3305607	VKLRVTPATLUBNA-NSHDSACASA-N	250.298	-0.142	0	40	CBAB	
O=C1CC[C@H](C(=O)N2CSC[C@@H]2C(=O)N2CCCC2)N1	13609337	MXLZKZWRRUDTAH-NXEZZACHSA-N	297.380	-0.211	0	40	CBAB	
N[C@H]1CCC[C@@H](C(=O)N2CCN(CCO)CC2)C1	55087252	IKOWSJBWBJNDMG-NEPJUHHUSA-N	255.362	-0.360	0	40	CBAB	
NC(=O)Cn1cc(NC(=O)N2CCC[C@@H](O)C2)cn1	65578067	VSPTZNZJVXHXKH-SECBINFHSA-N	267.289	-0.643	0	40	CBAB	
CCCNC(=O)CN1CCC[C@@H]([C@@]2(C)NC(=O)NC2=O)C1	72300709	SYHYOSZETTVQMU-QMTHXVAHSA-N	296.371	-0.177	0	40	CBAB	
CC(C)N1C(=O)N[C@@](C)([C@@H]2CCCN(CC(N)=O)C2)C1=O	89869720	MTAMKZFUQLENJX-YGRLFVJLSA-N	296.371	-0.097	0	40	CBAB	
C[C@H]1CN(C)CCN1C(=O)c1ccc(C(N)=O)cn1	89938563	WXCWOKDLHKVPPY-VIFPVBQESA-N	262.313	-0.043	0	40	CBAB	
CC(=O)N1CCN(CCNC(=O)NCc2cc[nH]n2)CC1	89954511	MBIDKQCCDBPKJU-UHFFFAOYSA-N	294.359	-0.627	0	40	CBAB	
O=C1NC(=O)C2(CCC(N3CCOCC3)CC2)N1	95443128	UCVHUHOPSQBQJQ-UHFFFAOYSA-N	253.302	-0.161	0	40	CBAB	
CN1CC2(CCN(C(=O)Cn3ccccc3=O)CC2)C1=O	1565551176	NFPQDJDAJQEBEO-UHFFFAOYSA-N	289.335	-0.071	0	40	CBAB	
CN1CC2(CCN(C(=O)c3ncn(C)n3)CC2)C1=O	1565551371	MNOMIULOIQZSEV-UHFFFAOYSA-N	263.301	-0.491	0	40	CBAB	
O=C(Cn1ccc(=O)[nH]c1=O)Nc1nccs1	1735089	JAJQAUXYRACEDV-UHFFFAOYSA-N	252.255	-0.368	0	40	CBAB	
CC1(C)O[C@H]2[C@H](c3[nH]nc(C(N)=O)c3C(N)=O)OC[C@H]2O1	4973046	NZWPRDLZCLEPDF-NLSBCDNUSA-N	296.283	-0.801	0	40	CBAB	
CC(=O)O[C@H](CO[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])OC(C)=O	9358519	VDHBKMRVRUFBRO-HTQZYQBOSA-N	296.188	-0.734	0	40	CBAB	
CCONC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	12821780	ZTMASCYFJWFAOX-UHFFFAOYSA-N	278.268	-0.687	0	40	CBAB	
Cc1snnc1C(=O)N[C@H]1CCS(=O)(=O)C1	28575331	CXYIEHOLHGSBAY-LURJTMIESA-N	261.328	-0.237	0	40	CBAB	
O=C(CNS(=O)(=O)c1ccc(C(=O)O)cc1)NC1CC1	35140663	JQJNNOXRSUIBIU-UHFFFAOYSA-N	298.320	-0.058	0	40	CBAB	
Cn1cc([C@H](O)C2CCNCC2)c(=O)n(C)c1=O	36906403	ZTPNRIUTAPHDET-SNVBAGLBSA-N	253.302	-0.883	0	40	CBAB	in-vitro
O=C(Cn1ccccc1=O)N[C@@H]1CCCCNC1=O	42480246	KOAHSKQKVPSBNI-SNVBAGLBSA-N	263.297	-0.367	0	40	CBAB	
COC(=O)c1ccc(C(=O)NCCS(N)(=O)=O)cc1	47554779	WLFAPYDIKKNLBS-UHFFFAOYSA-N	286.309	-0.509	0	40	CBAB	
COCCN(CC(N)=O)CC(=O)N(C)Cc1ccco1	65494563	AOCWCKADJYITHQ-UHFFFAOYSA-N	283.328	-0.328	0	40	CBAB	
CC1(C)OCC2(CO1)CN(C(=O)CN1C(=O)CCC1=O)C2	70971856	TZEVPIOSMUIYSW-UHFFFAOYSA-N	296.323	-0.253	0	40	CBAB	
C[C@H]1CN(C(=O)CN2CCC(=O)NC2=O)C[C@H]1N(C)C	95961650	JVAWFXOAKSFCPY-VHSXEESVSA-N	282.344	-0.663	0	40	CBAB	
O=C(O)CN(CC(=O)O)C(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	104850993	ZYAKWTNQXTXTBY-JDYBYMESSA-N	297.263	-0.493	0	40	CBAB	
CCOC(=O)N(CCO)CCN[C@@H]1CCS(=O)(=O)C1	217355673	GSNUUTPRHBLKAS-SNVBAGLBSA-N	294.373	-0.786	0	40	CBAB	
O=C(O)C[C@H](NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)C(=O)O	247411585	PKWZMTHRJLLUGJ-ALXASZRJSA-N	297.263	-0.447	0	40	CBAB	
O=C(N[C@@H]1CN(Cc2cccnc2)C[C@H]1O)c1cc[nH]n1	257284305	PCDGSTPYMMTDBP-CHWSQXEVSA-N	287.323	-0.220	0	40	CBAB	
O=C(Cn1ccnc1)N1CC[C@](O)(CN2CCOCC2)C1	257324903	WQRUUIIQVLQNFZ-AWEZNQCLSA-N	294.355	-0.821	0	40	CBAB	
CS(=O)(=O)N1CCN(c2ccc(C#N)nn2)CC1	396904705	IXPZDODYBDMRBZ-UHFFFAOYSA-N	267.314	-0.570	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cnc(C)nc2C)[C@@H]1O	585285428	CSINFRKXCCSVKA-UPJWGTAASA-N	295.339	-0.060	0	40	CBAB	
CCOC(=O)[C@H]1ON2CCOC[C@@H]2[C@@]1(O)C(F)(F)F	1391569	XUWAFGLVHKJGKP-BHNWBGBOSA-N	285.218	-0.143	0	40	CBAB	
CN1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)CC1	2553867	GTZSZTZSWUSZPY-MCYUEQNJSA-N	292.335	-0.053	0	40	CBAB	in-vitro
O=c1[nH]c(=O)n(COCCO)cc1Br	3646940	LXUJYJGKHLVRJG-UHFFFAOYSA-N	265.063	-0.735	0	40	CBAB	
CN(C[P@](=O)(O)CCC(=O)O)S(C)(=O)=O	4482340	UAWXXHFKVIMFBE-UHFFFAOYSA-N	259.220	-0.420	0	40	CBAB	
CC(=O)NCC(=O)OCC(=O)Nc1cc(C)on1	4986518	CBLWEHQNOPRHIX-UHFFFAOYSA-N	255.230	-0.399	0	40	CBAB	
CCCNC(=O)NC(=O)CSc1nnnn1C	5742626	ASIKESLPGNGAQG-UHFFFAOYSA-N	258.307	-0.462	0	40	CBAB	
COC(=O)[C@H]1C[C@@H](O)CN1C[C@@H](O)C(F)(F)F	13398228	OFCMVPOHBJFJAO-FSDSQADBSA-N	257.208	-0.482	0	40	CBAB	
Cc1n[nH]c(C)c1S(=O)(=O)NCCN1CCNCC1	19680885	VKYQYEJSLFDHLW-UHFFFAOYSA-N	287.389	-0.790	0	40	CBAB	
Cc1cc(C)n(CC(=O)N[C@H]2CCS(=O)(=O)C2)n1	27982391	OARGNJLUQLVOBP-JTQLQIEISA-N	271.342	-0.197	0	40	CBAB	
CN(CC(=O)NC1CC1)S(=O)(=O)c1cnn(C)c1	32913463	SMTGIRXXCKPDTQ-UHFFFAOYSA-N	272.330	-0.681	0	40	CBAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NCCC(=O)O	37434078	GAYUQKRYDOLCHL-ZETCQYMHSA-N	264.303	-0.999	0	40	CBAB	
CCS(=O)(=O)N(C)CCCNC(=O)c1cc[nH]n1	58210338	UXNDOEWNEJUXRN-UHFFFAOYSA-N	274.346	-0.189	0	40	CBAB	
O=S(=O)(N[C@H]1CCO[C@]2(CCNC2)C1)C1CC1	96209798	BBLKJQMZGJTJPE-GXSJLCMTSA-N	260.359	-0.021	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@@H](Oc2ccc(C)nn2)C1	225427070	NEHRCVXWWPVHLJ-LLVKDONJSA-N	278.312	-0.099	0	40	CBAB	
Cn1nc(C(=O)N[C@@H]2CCn3nccc3C2)ccc1=O	244950858	FOWPIWUKHWCNNG-SECBINFHSA-N	273.296	-0.278	0	40	CBAB	
O=C(c1ccc(=O)[nH]n1)N1C[C@@H](O)[C@H](N2CCCC2)C1	257248355	JDHRTOJOBUAECI-GHMZBOCLSA-N	278.312	-0.949	0	40	CBAB	
CN1CCN(C(=O)c2ccccn2)[C@@H](C(=O)N(C)C)C1	257329851	XLTYPQYHMYAANI-GFCCVEGCSA-N	276.340	-0.074	0	40	CBAB	
CC1(C)CNC(=O)[C@@H]1NS(=O)(=O)C[C@@H]1CCCO1	585094135	GVVOTRKMEGXIOF-IUCAKERBSA-N	276.358	-0.391	0	40	CBAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)CCC(=O)O	585276930	SSBUNHUOHYYTIU-ZDUSSCGKSA-N	286.328	-0.005	0	40	CBAB	
CC(=O)c1ccc(N[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4478342	DAQDKFGAKRPDQJ-PJSNJIKXSA-N	283.280	-0.942	0	40	CBAB	
CCN1CCC[C@@H]1CNC(=O)C(=O)NCCOC	6953109	BFAHEWONQGGFFK-SNVBAGLBSA-N	257.334	-0.651	0	40	CBAB	
COC(=O)/C=C(C(=O)OC)\C(=C/C(=O)OC)C(=O)OC	16901377	BINZDSNUUKBGBJ-KQQUZDAGSA-N	286.236	-0.469	0	40	CBAB	
COC[C@H](C)N(C)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O	40555155	IAIYEWCKYPZEMN-FGEFZZPRSA-N	295.339	-0.410	0	40	CBAB	
CS[C@H](C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	44973186	IAUUOQMGFNAKGS-RXMQYKEDSA-N	257.315	-0.400	0	40	CBAB	
NC[C@H](C(=O)N1CCS(=O)(=O)CC1)c1ccccc1	61611500	OXQARJSWWQNTAW-LBPRGKRZSA-N	282.365	-0.014	0	40	CBAB	
C[C@H](Cn1ccnc1)NC(=O)[C@H]1CCC(=O)NC1	65563862	ZMHYIOPAKPJIEV-ZJUUUORDSA-N	250.302	-0.086	0	40	CBAB	
Cc1cc(C)c(CNC(=O)Cn2cnnn2)c(=O)[nH]1	72240611	MXMCNXJOQRGJFB-UHFFFAOYSA-N	262.273	-0.705	0	40	CBAB	
Cc1ncc(C(=O)N2CCOCC2)c(CCN)n1	72353532	IBIDTTDMJQILTM-UHFFFAOYSA-N	250.302	-0.241	0	40	CBAB	
N[C@H](C[C@@H](N)C(=O)OCc1ccccc1)C(=O)O	78166871	VPFJYXIVJGVZPA-NXEZZACHSA-N	252.270	-0.141	0	40	CBAB	
CCOC(=O)N(CC)[C@H]1CS(=O)(=O)C[C@H]1O	217367235	LYLFBPKQPXFDAV-JGVFFNPUSA-N	251.304	-0.377	0	40	CBAB	
CC[C@H](C)NC(=O)CN(C)S(=O)(=O)N(C)C	225961644	CDTHTRUZFJDIAS-QMMMGPOBSA-N	251.352	-0.361	0	40	CBAB	
CCNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O	226860385	FGLPYGOKOFSJIV-UHFFFAOYSA-N	254.267	-0.132	0	40	CBAB	
CO[C@H]1[C@@H]2[C@H](C[C@@H](OC)[C@H]1OC)C(=O)O[C@@H]2C(=O)O	247949354	LEIAHOOEPZPKFU-UFMRAMJRSA-N	274.269	-0.323	0	40	CBAB	
CN(C)c1nccnc1[C@@H]1CN(S(C)(=O)=O)CCO1	257291637	QHXWJBBGWJNOAC-VIFPVBQESA-N	286.357	-0.125	0	40	CBAB	
CCc1[nH]nc(C(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)c1C	585285350	BJIOYRNGPFWBPI-FOGDFJRCSA-N	283.328	-0.527	0	40	CBAB	
CO[C@@H]1COC[C@@H](CNCc2cn(C)nc2C)[C@@H]1O	643585592	UKWNYPIJWLNTOB-UPJWGTAASA-N	269.345	-0.160	0	40	CBAB	
NC(=O)C(=O)NCc1nnn(Cc2ccccc2)c1N	1576564	UAJLHQQQVYPAQA-UHFFFAOYSA-N	274.284	-0.990	0	40	CBAB	
CCC1(CC)NC(=O)N(CC(=O)NC(=O)NC)C1=O	4308267	FGJCCIIRFGARSM-UHFFFAOYSA-N	270.289	-0.447	0	40	CBAB	
Nc1ccc2ncn(CC(=O)N3CCOCC3)c(=O)c2c1	7367551	YPLDHRYWPXGFJK-UHFFFAOYSA-N	288.307	-0.163	0	40	CBAB	
CC(C)[C@@H]1NC(=O)N(CCN2CCNCC2)C1=O	20533404	HQAXGDXGSSZRMK-JTQLQIEISA-N	254.334	-0.532	0	40	CBAB	
Nc1cc(N)nc(SCCN2C(=O)CCC2=O)n1	31821890	FRGQKWKKUVFEMA-UHFFFAOYSA-N	267.314	-0.118	0	40	CBAB	
C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCN(CCO)CC1	32850915	PLEUJMZJWZAOEN-JTQLQIEISA-N	295.391	-0.809	0	40	CBAB	
CC[C@H](C)N(CC(=O)O)C(=O)CN1C(=O)CNC1=O	37590553	URSFBDBASUKRMW-ZETCQYMHSA-N	271.273	-0.750	0	40	CBAB	
C[C@@H]1COCCN1S(=O)(=O)N1CCOCC1	44914362	JIBUEXLMQVWHBY-SECBINFHSA-N	250.320	-0.716	0	40	CBAB	
COCCN(CC(N)=O)S(=O)(=O)N1CCC[C@H](C)C1	58196856	PTQKUQOGLMSGQB-JTQLQIEISA-N	293.389	-0.603	0	40	CBAB	
Cc1nc(N)sc1S(=O)(=O)N1CCN(C)CC1	69364520	OZIVWRVCZOWEMK-UHFFFAOYSA-N	276.387	-0.030	0	40	CBAB	
C[C@H](O)CN1CCN(CCCS(=O)(=O)N(C)C)CC1	72267381	JWUYQKNBQXSGFU-LBPRGKRZSA-N	293.433	-0.734	0	40	CBAB	
CN(C)c1nccc([C@@H]2CN(S(C)(=O)=O)CCO2)n1	72385109	MPOMVHVFKOFXJT-JTQLQIEISA-N	286.357	-0.125	0	40	CBAB	
CS(=O)(=O)NC[C@@H]1Cn2nnc(-c3ccoc3)c2CO1	96069322	CWUVSQAKAIVCKD-SECBINFHSA-N	298.324	-0.014	0	40	CBAB	
COCC(=O)N1C[C@H]2CN(CCN3CCCC3)C(=O)[C@H]2C1	96245056	ORWZVJLFYXSQKP-OLZOCXBDSA-N	295.383	-0.355	0	40	CBAB	
CN(C)C/C=C/C(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O	585289046	DOMZQLPEHHLOLG-QGFMMLPSSA-N	256.346	-0.163	0	40	CBAB	
COCCN1C[C@@H]2CN(C(=O)CN(C)C(C)C)C[C@@H]2C1=O	1565553883	GAEZUIPHNGOBOL-OLZOCXBDSA-N	297.399	-0.110	0	40	CBAB	
CC(C)C[C@H]1NC(=O)[C@@](O)(C(F)(F)F)NC1=O	2192252	BSGGWUAEUBZOCQ-SVGQVSJJSA-N	254.208	-0.102	0	40	CBAB	
O=C(O)CONC1=NS(=O)(=O)c2ccccc21	4206770	NHCWWINDGLZRJV-UHFFFAOYSA-N	256.239	-0.259	0	40	CBAB	
COCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	13465095	WXTPPDPYUDOHOC-MFYTUXHUSA-N	253.254	-0.501	0	40	CBAB	
Cc1noc(C2CCN(C(=O)Cn3cnnn3)CC2)n1	40714647	WCKIHKUHEKZYOU-UHFFFAOYSA-N	277.288	-0.229	0	40	CBAB	
O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[C@H](O)CN1	40854047	GGSSAAREGWLGTG-VHSXEESVSA-N	264.281	-0.246	0	40	CBAB	
C[C@@H]1CCCN(CCCNC(=O)Cn2cnnn2)C1	46961170	UVBVEUZWCFDBJV-LLVKDONJSA-N	266.349	-0.089	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)N2CCCC[C@@H]2CN)CCO1	88914116	HWXWXKAWKRMATD-GHMZBOCLSA-N	277.390	-0.235	0	40	CBAB	
CC(=O)N[C@H]1CCCN(S(=O)(=O)N2CCCC2)C1	95953202	UUZAJNLZZCBOPR-NSHDSACASA-N	275.374	-0.073	0	40	CBAB	
CCN(CC)S(=O)(=O)N1CCO[C@@](C)(C(N)=O)C1	205676776	JKFLZNCETAYUCD-SNVBAGLBSA-N	279.362	-0.851	0	40	CBAB	
CCCn1c(NC)nc2c1c(=O)n(C)c(=O)n2C	79037	JUCNPAILFNWWGL-UHFFFAOYSA-N	251.290	-0.115	0	40	CBAB	biogenic
C/C(NCCN1CCOCC1)=C1/C(=O)N=C(O)N=C1O	1301908	WRJJWAKQXVQTNI-UHFFFAOYSA-N	282.300	-0.407	0	40	CBAB	
CC(C)[C@H](N)C(=O)NCCNC(=O)[C@@H](N)C(C)C	1616449	DWFQYBHBQWQYKB-UWVGGRQHSA-N	258.366	-0.815	0	40	CBAB	
Cc1ccc(NC[C@@H](O)[C@H](O)[C@@H](O)CO)cc1C	12656304	ZPFOXBJGVIUHDO-AGIUHOORSA-N	255.314	-0.210	0	40	CBAB	
O=C1CN(Cc2nc3ccsc3c(=O)[nH]2)CCN1	21919029	CSIGAJDSWBWVOP-UHFFFAOYSA-N	264.310	-0.084	0	40	CBAB	
CCN1CCN(C(=O)c2nccnc2C(=O)O)CC1	31811625	NFAOAMJSYJICGK-UHFFFAOYSA-N	264.285	-0.048	0	40	CBAB	
C[C@@H]1NC(=S)N(C2CCN(S(C)(=O)=O)CC2)C1=O	32778511	VMHAQWLTWRAYKN-ZETCQYMHSA-N	291.398	-0.484	0	40	CBAB	
O=C(CCN1C(=O)CCC1=O)N1CCC(O)CC1	35187604	YFMBGIWIJBAPRE-UHFFFAOYSA-N	254.286	-0.491	0	40	CBAB	
CC(=O)Nn1c(C)cc2c(cnc3ncnn32)c1=O	36359214	YSWCWPKAZXIQQF-UHFFFAOYSA-N	258.241	-0.162	0	40	CBAB	
COc1ccc(C(N)=O)cc1N1C[C@@H](C(N)=O)CC1=O	45953265	QJIREXQVPDTBQR-QMMMGPOBSA-N	277.280	-0.368	0	40	CBAB	
NC(=O)[C@H]1CN(S(=O)(=O)c2cccs2)CCO1	51164363	ZTKIQJMMAWWPLY-SSDOTTSWSA-N	276.339	-0.377	0	40	CBAB	
O=C(CN1CCC[C@H]1CO)NCC(=O)N1CCCC1	69842550	QHPOVZYDRLUOTG-NSHDSACASA-N	269.345	-0.818	0	40	CBAB	
NNc1c(Br)cncc1S(N)(=O)=O	72210835	AEAYSGWQACMRKX-UHFFFAOYSA-N	267.108	-0.223	0	40	CBAB	
CS(=O)(=O)N1CCCC[C@@H]1Cn1cc(CO)nn1	95619009	RXAVQKPJQTXQGN-SNVBAGLBSA-N	274.346	-0.416	0	40	CBAB	
Cn1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)ccc1=O	95951307	QAIUSZMKGWEWRS-UHFFFAOYSA-N	299.352	-0.897	0	40	CBAB	
O=C1NCCc2ccc(S(=O)(=O)N3CCOCC3)cc21	98095569	PHOHCGPRLUOBDK-UHFFFAOYSA-N	296.348	-0.007	0	40	CBAB	
O=C1[C@@H]2[C@@H](C(=O)N1[C@H]1CCS(=O)(=O)C1)[C@H]1C=C[C@H]2C1	100382592	LFQGTPUPHNZRTJ-QHZLYTNSSA-N	281.333	-0.019	0	40	CBAB	
CC(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O	514288819	FOLFXIZUUGOMDU-GARJFASQSA-N	278.299	-0.018	0	40	CBAB	biogenic,in-vitro
CN(C=O)C[P@](=O)(O)C[C@H](CC(=O)O)C(=O)O	2129443	SLFCYUXTCYDLIU-LURJTMIESA-N	267.174	-0.522	0	40	CBAB	biogenic
C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@@H]12	3830926	ZSKVGTPCRGIANV-ACLDMZEESA-N	299.352	-0.176	0	40	CBAB	in-vitro
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1NN=C(c2ccccc2)S1	4018022	BRMZRFPIECCNCT-DNRKLUKYSA-N	284.337	-0.914	0	40	CBAB	
O=C(CCNc1ncccn1)NCCN1CCOCC1	13689620	MCADTZBMWWUYTC-UHFFFAOYSA-N	279.344	-0.273	0	40	CBAB	
O=C(NCC(=O)N1CCO[C@@H](C(=O)O)C1)c1cccs1	43701775	OCXSXSHQMTUUSM-MRVPVSSYSA-N	298.320	-0.210	0	40	CBAB	
O=C(CN1CCC[C@@H]1C(=O)N1CCOCC1)NC1CC1	48276361	YQWWMLJPQDTPCD-GFCCVEGCSA-N	281.356	-0.412	0	40	CBAB	
C[C@@H](NC(=O)CNC[C@@H]1CN(C)CCO1)C1CC1	69589873	OPQJBAKBLCDTOF-ZYHUDNBSSA-N	255.362	-0.179	0	40	CBAB	
CN1CCO[C@H](CNCC(=O)NCC(F)(F)F)C1	71879310	ODNLLIVHDDVUAE-MRVPVSSYSA-N	269.267	-0.415	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2cccnc2)C[C@H]1C(N)=O	72368214	GAHLIFRYXBDYCR-NSHDSACASA-N	276.296	-0.760	0	40	CBAB	
Cc1ccc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)c(=O)[nH]1	75119151	PVRTVDRMGSHKKD-LBPRGKRZSA-N	284.337	-0.010	0	40	CBAB	
COC(=O)CNC(=O)Cn1nc2c(cc1=O)CCCC2	95480768	GZUWBBZIOQFGHB-UHFFFAOYSA-N	279.296	-0.589	0	40	CBAB	
CN1CCN(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)CC1	102205679	DTHXGCCOONLCLN-BJDJZHNGSA-N	279.340	-0.212	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(C(=O)CCC(=O)O)CCO1	257262464	LLMBSHDEXDHWKR-LLVKDONJSA-N	258.274	-0.785	0	40	CBAB	
Cc1ccnn1CCC(=O)N1C[C@@H](O)[C@H](N(C)C)C1	257294569	QUSIOSZAXBSSMT-VXGBXAGGSA-N	266.345	-0.285	0	40	CBAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1	3355865	FXMOABSIRKWMHY-UHFFFAOYSA-N	286.309	-0.249	0	40	CBAB	
Nc1cccc(Nc2nnc3c(=O)[nH]c(=O)[nH]c3n2)c1	4913828	BXGFJBALBYNMSQ-UHFFFAOYSA-N	271.240	-0.273	0	40	CBAB	
CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1	5515270	BTIRFAHGPIACMO-UHFFFAOYSA-N	264.328	-0.617	0	40	CBAB	
C[C@H]1CN(C(=O)COC(=O)c2nccnc2N)C[C@H](C)O1	9711891	BHRMMAKGNWXSOJ-IUCAKERBSA-N	294.311	-0.149	0	40	CBAB	
CCNC(=O)NC(=O)CN1CCN(C(=O)OCC)CC1	14092888	BTDRSNCZJTYJQO-UHFFFAOYSA-N	286.332	-0.394	0	40	CBAB	
O=C(NC[C@@H](O)COc1ccccc1)c1ccc(=O)[nH]n1	40514214	YXRXDXSUCGGGLW-SNVBAGLBSA-N	289.291	-0.060	0	40	CBAB	
O=C1CCC(C(=O)NCCCn2cncn2)=NN1	65390744	UXRMYWQXTYJMGG-UHFFFAOYSA-N	250.262	-0.950	0	40	CBAB	
CCCNC(=O)CN1NS(=O)(=O)c2ccccc2C1=O	66059267	SLYPIAHIDXSDRZ-UHFFFAOYSA-N	297.336	-0.138	0	40	CBAB	
COc1ccc(C(=O)NC[C@@](C)(O)C(=O)O)c(O)c1	90274951	UIXPLLFYYLWYPA-GFCCVEGCSA-N	269.253	-0.034	0	40	CBAB	
Cc1ccnn1CCNc1c(NCCN(C)C)c(=O)c1=O	101693720	BMCMHWZURDLDSB-UHFFFAOYSA-N	291.355	-0.127	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)[C@@H]2CCOC2)[C@@H]2CCO[C@H]12	108524659	RADFQZOPTNJRJO-LMLFDSFASA-N	268.313	-0.615	0	40	CBAB	
O=CNc1ccc(N[C@H]2CS(=O)(=O)C[C@H]2O)cc1	217407452	XRFLQSABKQTTMY-WDEREUQCSA-N	270.310	-0.175	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2ccncc2)C1	257207415	BHQUBGWGRQRBSC-GFCCVEGCSA-N	276.340	-0.169	0	40	CBAB	
CC(=O)N1CCO[C@](C)(C(=O)NCc2nc(C)no2)C1	257344089	ZVSRXKFTKJYWRY-LBPRGKRZSA-N	282.300	-0.368	0	40	CBAB	
CCCC(=O)N1CC2(C1)CN(C)[C@@H](C(=O)NC)CO2	575404932	POZKUQGBWVVHCR-SNVBAGLBSA-N	269.345	-0.556	0	40	CBAB	
COc1nc(CNC(=O)c2cn(C)nn2)nc(N(C)C)n1	575604019	OKXZZFFXHVRKIX-UHFFFAOYSA-N	292.303	-0.995	0	40	CBAB	
CN(C)C[C@H]1CCn2nccc2CN1S(C)(=O)=O	585096972	GGKPCTDEWUNSEE-LLVKDONJSA-N	272.374	-0.021	0	40	CBAB	
CCn1cc(CN2CCOC[C@@](O)(CC(N)=O)C2)cn1	585279331	KKAXCNJCXQJOPF-CYBMUJFWSA-N	282.344	-0.658	0	40	CBAB	
Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)C2CC(O)C2)cn1	1565551328	LXPMOLTVVMRFLK-TYUFSLCMSA-N	279.340	-0.305	0	40	CBAB	
Cn1c(=O)ccn([C@@H]2CCCN([C@H]3CCNC3=O)C2)c1=O	1848781971	FGRFMGJEVGTQGG-MNOVXSKESA-N	292.339	-0.928	0	40	CBAB	
CSc1ncnc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c12	4879878	OKCGTNXJGWZAIJ-TXRROPDSSA-N	298.324	-0.840	0	40	CBAB	
COC(=O)CNC(=O)Cc1nn(C)c(=O)c2ccccc12	10031769	KTHDNYRAKNRBNY-UHFFFAOYSA-N	289.291	-0.235	0	40	CBAB	
CCn1cncc1C(=O)N1CCO[C@@](C)(C(=O)NC)C1	19746958	JZKUILDWOILICJ-CYBMUJFWSA-N	280.328	-0.120	0	40	CBAB	
COCCNC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O	36596428	ALXAHMLAACPLNQ-LLVKDONJSA-N	291.307	-0.110	0	40	CBAB	
O=C(Cn1ccccc1=O)NCc1nnc2n1CCC2	42766758	TZZXLTZZKXYEKN-UHFFFAOYSA-N	273.296	-0.298	0	40	CBAB	
C[C@H](CNC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)O	54310781	KVLCBSOYFYKOFI-HTQZYQBOSA-N	278.330	-0.753	0	40	CBAB	
NS(=O)(=O)NCc1ccnc(N2CCOCC2)c1	89884811	NZGPYSMOYINECM-UHFFFAOYSA-N	272.330	-0.789	0	40	CBAB	
C[C@@]1(O)CSc2nc(=O)c(CCC(=O)O)nn21	216839754	JPGQMEXBIBODFS-SECBINFHSA-N	257.271	-0.574	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)CN	218584028	XZENJZYTTXWSKX-VWYCJHECSA-N	258.318	-0.008	0	40	CBAB	
C[C@@H](O)[C@H](NCc1cnc(N(C)C)nc1)C(=O)O	218766734	FZCJTURXPYUGAL-APPZFPTMSA-N	254.290	-0.534	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1ccc(OC)nc1	257213709	CITQCUATMPBQML-MNOVXSKESA-N	292.339	-0.504	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(C(=O)C2CCOCC2)CCO1	257221619	DPWWSKHJQFFCRM-CYBMUJFWSA-N	270.329	-0.224	0	40	CBAB	
CCOC(=O)CCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	8581222	VEWQMDQQTGYUMA-UHFFFAOYSA-N	280.284	-0.544	0	40	CBAB	
Cc1ccc2nc(N3CCNC(=O)C3)cc(=O)n2c1	9502020	JHNHHVZVVYPNKN-UHFFFAOYSA-N	258.281	-0.061	0	40	CBAB	
CN1CC(=O)N=C1NS(=O)(=O)c1cccc(C(=O)O)c1	19812382	JAYTZIAJCVGIRL-UHFFFAOYSA-N	297.292	-0.509	0	40	CBAB	
CN(CCn1nc2ccccn2c1=O)CC(=O)NC1CC1	32804014	ZBGJWVWUEQDYAO-UHFFFAOYSA-N	289.339	-0.294	0	40	CBAB	
O=C1O[C@@H]2C[C@H]1N(C(=O)Cn1cnc3ccccc3c1=O)C2	75162237	HQCAPJJVLYHJJJ-BXKDBHETSA-N	299.286	-0.077	0	40	CBAB	
O=C1NC[C@H]2CN(C(=O)Nc3ccccc3)CCN2C1=O	79046164	ISKHUSOOJUBXHI-NSHDSACASA-N	288.307	-0.139	0	40	CBAB	
CNC(=O)CN1CC[C@@]12CCN(c1cc(OC)ncn1)C2	96076009	HEISENGGQQDXSG-CQSZACIVSA-N	291.355	-0.114	0	40	CBAB	
CCc1nnc2n1C[C@H](NC(=O)[C@@H]1COCCO1)CC2	97198423	PHXRCXQDTDIEFW-ZJUUUORDSA-N	280.328	-0.313	0	40	CBAB	
COc1nccnc1O[C@@H]1CCN(C(=O)CNC(C)=O)C1	225808699	GOYQKHPZTNEYOD-SNVBAGLBSA-N	294.311	-0.399	0	40	CBAB	
Cc1nc(CCC(N)=O)cc([C@H]2CCCN2CC(N)=O)n1	257213404	CHLHTXODQUEMSZ-GFCCVEGCSA-N	291.355	-0.175	0	40	CBAB	
CCS(=O)(=O)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1	257322408	WFVVXMOPGSIVHJ-RYUDHWBXSA-N	292.401	-0.506	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CN(C(=O)c2cccs2)C[C@H]1O	257331578	XTLOZGCDJIDIIK-HTQZYQBOSA-N	290.366	-0.517	0	40	CBAB	
OC[C@@H]1O[C@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	4775774	BFDDOTZWMOKUCD-RFOGZPIASA-N	285.687	-0.304	0	40	CBAB	
CN1C(=O)N[C@@](NC(=O)C2CC2)(C(F)(F)F)C1=O	13627808	PRPMRXKRAVUQOC-MRVPVSSYSA-N	265.191	-0.047	0	40	CBAB	
Cc1cc(O)c2c(c1)C(=O)C1=C[C@H](O)[C@H](O)[C@H](O)[C@H]1[C@@H]2O	14960100	XIPSQZAAFLSFAV-SAFZEOACSA-N	292.287	-0.431	0	40	CBAB	
C[C@]1(N2CCOCC2)C[C@@]2(O)C(=[N+]1[O-])CCc1nonc12	19320499	HCRTYOPGOIYNCG-CHWSQXEVSA-N	294.311	-0.393	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)NCc2cccs2)c1=O	32671997	UIGUQFCSFOOBLN-UHFFFAOYSA-N	279.321	-0.075	0	40	CBAB	
COc1ccccc1NC(=O)[C@H](O)[C@@H](O)C(=O)O	33967071	QHYRRCJBXXMTAX-RKDXNWHRSA-N	255.226	-0.560	0	40	CBAB	
O=C1CN(C(=O)C2CCN(c3ncccn3)CC2)CCN1	44959934	KBBKQMAREHXXFW-UHFFFAOYSA-N	289.339	-0.349	0	40	CBAB	
Cn1c(=O)c2[nH]c(CSc3ncc[nH]3)nc2n(C)c1=O	95984536	QTSHPBCCQGAWHR-UHFFFAOYSA-N	292.324	-0.024	0	40	CBAB	
COc1cc(N2CCN(Cc3nncn3C)CC2)ncn1	184066161	JLDUAIGPGYRHAD-UHFFFAOYSA-N	289.343	-0.064	0	40	CBAB	
COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NC(C)C)nn1	1549159239	PYQQVDLVXJHBAA-QJPTWQEYSA-N	270.333	-0.449	0	40	CBAB	
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)O1	3830566	PTOAARAWEBMLNO-HCWXCVPCSA-N	285.691	-0.297	0	40	CBAB	
CCOC(=O)C(=CN1CC(=O)NC1=S)C(=O)OCC	5828377	IWKNNRUIKYWILV-UHFFFAOYSA-N	286.309	-0.287	0	40	CBAB	
NCCNC(=O)CCc1n[nH]c(=O)c2ccccc12	9636010	SJVGIZXYSHPJGB-UHFFFAOYSA-N	260.297	-0.069	0	40	CBAB	
C/C(Cl)=C/Cn1c(NN)nc2c1c(=O)[nH]c(=O)n2C	17723930	VUDWQRODOXRFOK-HYXAFXHYSA-N	284.707	-0.149	0	40	CBAB	
C[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccccn1	44918398	BHVIJTWBKRHLKX-JTQLQIEISA-N	288.307	-0.181	0	40	CBAB	
C[C@H](O)CN1CCN(CC(=O)N[C@H](C)C2CC2)CC1	70010926	LHTYKYADPPRGNQ-NWDGAFQWSA-N	269.389	-0.101	0	40	CBAB	
Cn1cc2c(n1)[C@H](C(=O)N1CCOCC1)CNC2	72352158	WNAIGFVFIKOKSF-SNVBAGLBSA-N	250.302	-0.534	0	40	CBAB	
Cc1cc(NC(=O)CN[C@@H]2CCc3ncnn3C2)n(C)n1	75603406	VXJSYLVPEDXVAQ-SNVBAGLBSA-N	289.343	-0.137	0	40	CBAB	
Cn1c(S)nnc1[C@@H](O)[C@H](O)c1n[nH]c(=S)n1C	85392041	PMWUQCUHFAREBF-IMJSIDKUSA-N	288.358	-0.338	0	40	CBAB	
CCOC(=O)CNC(=O)c1cnn2c1OCCC2	90583759	NFCQDALKRKSQPF-UHFFFAOYSA-N	253.258	-0.042	0	40	CBAB	
Nc1nc(S)c2ncn([C@H]3O[C@@H](CO)[C@@H]4O[C@H]43)c2n1	104125157	SOQNQZCJPOKGEP-HJGQOHIQSA-N	281.297	-0.646	0	40	CBAB	
O=C(Cc1cccnc1)N1CC(N2C(=O)CCC2=O)C1	238861257	KSGHRVTUGFYFAT-UHFFFAOYSA-N	273.292	-0.016	0	40	CBAB	
O=C(CN1CCOCC1)N1CC[C@](O)(CN2CCCC2)C1	257274128	NJRHIOIPVROKHF-HNNXBMFYSA-N	297.399	-0.622	0	40	CBAB	
Cc1ccc(CC(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)cn1	1615147710	VOWAWEZMRRZCJD-BZPMIXESSA-N	280.324	-0.488	0	40	CBAB	
CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCO	801700	FQUAKAVWMPUXIR-UHFFFAOYSA-N	281.316	-0.738	0	40	CBAB	
CNC(=O)c1nnn(-c2ccccc2)c1C(=O)NC	2452015	LPWDJGWWYNIPLL-UHFFFAOYSA-N	259.269	-0.014	0	40	CBAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(N)=O)cc1C	3398929	SLSOAHQUBOKZJM-UHFFFAOYSA-N	299.352	-0.817	0	40	CBAB	
C/C=C1/O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	5498600	NYHGTAGORPZMSF-YHXPIKMGSA-N	263.257	-0.437	0	40	CBAB	
NC(=O)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)O	5862480	KKUHFMWWFSCRCG-QMMMGPOBSA-N	254.217	-0.116	0	40	CBAB	
O=C([C@@H]1CCCN1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	19677384	RUVAOTJZXITLFF-RYUDHWBXSA-N	281.356	-0.412	0	40	CBAB	
CN(CCCC(=O)O)S(=O)(=O)N1CCOCC1	36925044	RJPMNORKFAFWNY-UHFFFAOYSA-N	266.319	-0.640	0	40	CBAB	
O=C(NCc1ccc2c(c1)OCCO2)[C@H]1C[C@@H](O)CN1	40805476	HQEYAMQZEMVPIW-GHMZBOCLSA-N	278.308	-0.203	0	40	CBAB	
COCC(=O)N1CC[C@H](c2cc(=O)[nH]c(N(C)C)n2)C1	72395207	TYSMQHSLJFJQHK-VIFPVBQESA-N	280.328	-0.202	0	40	CBAB	
CC[C@H](C(N)=O)N1C[C@H](C)[C@H](N2CCN(C(C)=O)CC2)C1	78896017	GATMHGBRWNOERW-IACUBPJLSA-N	296.415	-0.265	0	40	CBAB	
CCOCc1nnn2c1CN(S(C)(=O)=O)CCC2	96084337	GOJUCARVRUYGQG-UHFFFAOYSA-N	274.346	-0.020	0	40	CBAB	
CN1C[C@@H]2[C@H](C1)c1nc(N(C)C)ncc1CS2(=O)=O	96251907	XSFQUVCHFYFDGN-VHSXEESVSA-N	282.369	-0.131	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(c2nc(OC)nc(OC)n2)CCO1	257258868	KVVOJVJVXVBYKD-GFCCVEGCSA-N	297.315	-0.770	0	40	CBAB	
Cn1c(=O)c2cc(F)ccc2n(CC(=O)O)c1=O	575415177	RHJIHAPOYUXABV-UHFFFAOYSA-N	252.201	-0.076	0	40	CBAB	
NC(=O)[C@H]1CCCN1C(=O)Cn1nc(C2CC2)ccc1=O	575608546	OLROHIOZEJWCCZ-LLVKDONJSA-N	290.323	-0.403	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cnc(C)nc2)[C@@H]1O	585286970	PMUHFQIYCDBPLK-UTUOFQBUSA-N	281.312	-0.368	0	40	CBAB	
Cn1cnc(C(=O)N2CCC3(CC2)CNC(=O)C3)n1	1465564639	LJMUGDZMIBUNJA-UHFFFAOYSA-N	263.301	-0.443	0	40	CBAB	
O=C(NC1CC1)[C@@H]1CN(CC(=O)N2CCCC2)CCO1	2298051649	ZCXQWBAIOQPLHF-LBPRGKRZSA-N	281.356	-0.412	0	40	CBAB	
CCn1c(=O)cc(O)c2c(=O)n(C)c(=O)n(C)c21	1427962	AIAYUASEXGBUST-UHFFFAOYSA-N	251.242	-0.876	0	40	CBAB	
CC(=O)Nc1ccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	3999027	MHOOELFTBBLWLZ-NDBYEHHHSA-N	282.296	-0.504	0	40	CBAB	
CC(C)CNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	5012170	WJBVSHWHCVOBJJ-MRVPVSSYSA-N	255.361	-0.251	0	40	CBAB	
C[C@@H](O)[C@@H](NC[C@H](O)COc1ccccc1)C(=O)O	5372613	XGUKFKZPOIUQMI-JFGNBEQYSA-N	269.297	-0.150	0	40	CBAB	
C[C@@H](O)CN1CCN(CN(C[C@@H](C)O)C[C@@H](C)O)CC1	19326845	SAMYSSLHBYZUEG-MGPQQGTHSA-N	289.420	-0.994	0	40	CBAB	
O=NN(CCCCN(CC(=O)O)N=O)CC(=O)O	31636991	XCFYPWQDKOXJLX-UHFFFAOYSA-N	262.222	-0.097	0	40	CBAB	
O=C1Cc2cc(S(=O)(=O)NCCO)ccc2N1	32108992	VETVSUQRVPAFDR-UHFFFAOYSA-N	256.283	-0.548	0	40	CBAB	
CCN(CC(=O)NC)S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	42169804	RDCXUZBEVCOBCL-NXEZZACHSA-N	293.389	-0.592	0	40	CBAB	
C[C@H]1CN=C(C(C2=N[C@H](C)CN2)C2=NC[C@H](C)N2)N1	68604450	JZMBRHQYWRTVLL-XHNCKOQMSA-N	262.361	-0.227	0	40	CBAB	
Cc1noc(C)c1CSCC(=O)NC(CO)CO	87749871	NRHDDMFFPKYNIB-UHFFFAOYSA-N	274.342	-0.006	0	40	CBAB	
Cc1cnc(CNC(=O)c2ncn3c2C(=O)NCC3)cn1	96066506	BOJMAAATNQPIOP-UHFFFAOYSA-N	286.295	-0.345	0	40	CBAB	
COc1cc(N2CCC3(CC2)CNC(=O)CO3)ncn1	96201335	LWLSCZVTKPHQMV-UHFFFAOYSA-N	278.312	-0.029	0	40	CBAB	
Cc1nc([C@H](C)NS(=O)(=O)N2CCO[C@H](C)C2)no1	97230433	CGJKARWKJGDAHV-SFYZADRCSA-N	290.345	-0.006	0	40	CBAB	
CC(C)N1CCN(C(=O)c2cnccn2)C[C@H]1C(N)=O	257263276	LPCFNMBHZYMVHJ-NSHDSACASA-N	277.328	-0.503	0	40	CBAB	
CC(=O)N1CCC[C@@]1(CO)CC(=O)N(CCO)C(C)C	1615087542	VDLASMFBTYFMAH-AWEZNQCLSA-N	286.372	-0.021	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCCC1	223844	KHKMJRQONMOIQH-UHFFFAOYSA-N	273.314	-0.454	0	40	CBAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(N)=O)C2=O	8395003	ZLRRKZKJIHBUJS-AMIZOPFISA-N	297.311	-0.484	0	40	CBAB	
Cn1c(=O)c2c([nH]c(=O)n2Cc2ccncc2)n(C)c1=O	10337303	INGVCFDYAKSTFM-UHFFFAOYSA-N	287.279	-0.830	0	40	CBAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)c1nc2ccccc2nc1O	16545157	PYXAXZHIDRQANX-IEBDPFPHSA-N	266.253	-0.917	0	40	CBAB	
Cc1cc(=O)[nH]c(SC23CN4CC(CN(C4)C2)C3=O)n1	35682765	WVSYXOVRYSAABH-UHFFFAOYSA-N	292.364	-0.303	0	40	CBAB	
CCN1C[C@@H](C)Cn2c1nc1c2c(=O)[nH]c(=O)n1C	36696108	SLPYZMKESJIBMO-SSDOTTSWSA-N	263.301	-0.101	0	40	CBAB	
CN1CCN(C(C)(C)CNC(=O)C2=NNC(=O)CC2)CC1	40435676	FZIMUNZAXBCPPI-UHFFFAOYSA-N	295.387	-0.605	0	40	CBAB	
CN(C)[C@@H](CNC(=O)Cn1cnnn1)c1ccco1	65535268	KEKZZXAIJYLDNT-VIFPVBQESA-N	264.289	-0.315	0	40	CBAB	
CC(C)NC(=O)CCN1CCN(C[C@H](C)O)CC1	69894716	GRQMUWHQOMGIMH-LBPRGKRZSA-N	257.378	-0.101	0	40	CBAB	
CC(=O)N1CCCN(C(=O)NCCCn2cncn2)CC1	89930539	GMOKFWVLHAWZET-UHFFFAOYSA-N	294.359	-0.068	0	40	CBAB	
C[S@](=O)(=S)OCCO[S@@](C)(=O)=S	114100135	ZPYJHBMMQRTJNL-VXGBXAGGSA-N	250.388	-0.398	0	40	CBAB	
O=C(CN1C(=O)CNC1=O)N1CCC[C@@H](c2ccn[nH]2)C1	257228231	FSXQLYAAOIPBRF-SECBINFHSA-N	291.311	-0.333	0	40	CBAB	
COc1cc(CCC(=O)N2CCO[C@@](C)(C(N)=O)C2)on1	257279870	OIMUGLLVRIRZSP-CYBMUJFWSA-N	297.311	-0.281	0	40	CBAB	
CNCC(=O)N(C)C[C@]1(O)CCN(c2ncccn2)C1	257315017	UZNXVTRCUQAYHR-CYBMUJFWSA-N	279.344	-0.904	0	40	CBAB	
CCO[C@@H]1C[C@@H]1C(=O)N(C)CC(=O)N1CCOCC1	331948139	YNMIEPDPZJNYJO-WDEREUQCSA-N	270.329	-0.271	0	40	CBAB	
CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)CNC(C)=O	585276844	RTPGGOOPMIQNCK-RYUDHWBXSA-N	299.371	-0.345	0	40	CBAB	
O=C(O)CNC(=O)Cn1cnc2ccccc2c1=O	109907	OCBWGFQPVABULW-UHFFFAOYSA-N	261.237	-0.403	0	40	CBAB	
Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F	3595423	XNSPCSMIPDACTB-RRKCRQDMSA-N	295.217	-0.515	0	40	CBAB	
COCCCNC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	6664397	MAUPSCYXSHGLHD-UHFFFAOYSA-N	277.280	-0.017	0	40	CBAB	
O=c1[nH]c(O)nc2nc(NCc3cccnc3)nnc12	6909180	DHIZBPCQVFBLBM-UHFFFAOYSA-N	271.240	-0.179	0	40	CBAB	
CNC(=O)NC(=O)CN1CCN(c2cnccn2)CC1	36822093	BXXDPQCLJCRFCS-UHFFFAOYSA-N	278.316	-0.946	0	40	CBAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cccc[n+]1[O-]	44959283	INRHTUYBSVOYMZ-MRVPVSSYSA-N	256.283	-0.763	0	40	CBAB	
CS(=O)(=O)NCCNC(=O)COC1CCCC1	48544913	KSPKEMHPNNVTDI-UHFFFAOYSA-N	264.347	-0.389	0	40	CBAB	
CCO[C@H]1C[C@@H](NC(=O)Cn2cnnn2)C1(C)C	96414172	QUZKOULUISEWDL-BDAKNGLRSA-N	253.306	-0.007	0	40	CBAB	
CC[C@H](C)[C@H](N)C(=O)N[C@H](C[C@@H]1C=NC=N1)C(=O)O	100497997	MILPHAOZYPOIGQ-JLIMGVALSA-N	268.317	-0.199	0	40	CBAB	
CCCCNC(=O)C1C(=O)N(C)C(=O)N(C)C1=O	101817866	OFGFRWHBVIZDOH-UHFFFAOYSA-N	255.274	-0.431	0	40	CBAB	
CN(C)c1cncc(O[C@@H]2CCN(S(C)(=O)=O)C2)n1	225407204	MNDZNXJPPHGHKE-SECBINFHSA-N	286.357	-0.045	0	40	CBAB	
O=C(CN1CCCC1=O)NCCSc1ncn[nH]1	225885298	NMOODCYDTZFWHU-UHFFFAOYSA-N	269.330	-0.365	0	40	CBAB	
CNC(=O)[C@H]1CN(CC(=O)N2CCCC2)Cc2ccnn21	247963628	ROOVEDCSBWNUAJ-GFCCVEGCSA-N	291.355	-0.392	0	40	CBAB	
CNc1ccccc1C(=O)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	252019487	XLGJBANZFAQPOK-JEWBNCFJSA-N	297.307	-0.287	0	40	CBAB	biogenic,in-vitro
COc1cc(CCC(=O)N2CCO[C@](C)(C(N)=O)C2)on1	257279871	OIMUGLLVRIRZSP-ZDUSSCGKSA-N	297.311	-0.281	0	40	CBAB	
COC[C@@]1(CC(N)=O)CCCN1CC(=O)N(C)C	585276984	TVEJVUDDDPERKZ-LBPRGKRZSA-N	257.334	-0.569	0	40	CBAB	
Cc1ccnn1CCC(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O	1848354754	XFWWUINGVRXCNP-CKYFFXLPSA-N	253.302	-0.418	0	40	CBAB	
Nn1c(SCC(=O)Nc2nccs2)nncc1=O	4338186	MZIVBRMDFOBVDK-UHFFFAOYSA-N	284.326	-0.461	0	40	CBAB	
CO[C@H]1O[C@@H]2COCO[C@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O	5202053	UXVNCXFWXYDQRO-OOCWMUITSA-N	290.268	-0.406	0	40	CBAB	
Cc1c(C(=O)O)sc2[nH]c(=O)n(CCO)c(=O)c12	6665021	HXDBIGFFAPUMGM-UHFFFAOYSA-N	270.266	-0.250	0	40	CBAB	
O=C(/C=C1\SC(=O)NC1=O)Nn1cnnc1S	13575264	JNJBNRSXECHJKE-IWQZZHSRSA-N	271.283	-0.496	0	40	CBAB	
CCNC(=O)CNC(=O)CCNC(=O)[C@H]1C[C@@H]1C	40088825	GDBBSULYCDRRFE-IUCAKERBSA-N	255.318	-0.599	0	40	CBAB	
CN1C[C@@H](C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1=O	46198603	MQULVRZNLPNXIU-IUCAKERBSA-N	274.342	-0.984	0	40	CBAB	
CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)N1CCN(C=O)CC1	61721650	LSEFKNREWDEMMY-RKDXNWHRSA-N	254.286	-0.356	0	40	CBAB	
O=C(O[C@@H]1C[C@H]2C(=O)NCC(=O)N2C1)c1ccccc1	72233568	IRUKRHIFEBFTQS-MNOVXSKESA-N	274.276	-0.057	0	40	CBAB	
COCCNc1c(N2CCN(C(C)=O)CC2)c(=O)c1=O	101703735	HJEYPYKTNPQGFF-UHFFFAOYSA-N	281.312	-0.991	0	40	CBAB	
O=C1C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C(=O)N1	104218362	KERLHDYJLNJDOK-KOLCDFICSA-N	272.260	-0.166	0	40	CBAB	
CC(=O)NC[C@]1(O)CCN(C(=O)c2cccs2)C[C@H]1O	257224178	FAPXFORMWQNOBZ-DGCLKSJQSA-N	298.364	-0.178	0	40	CBAB	
CC(=O)N1CCN(C(=O)C2(N)CCCC2)C[C@H](C(N)=O)C1	257279521	OGZWPSOLQGGHQN-LLVKDONJSA-N	296.371	-0.950	0	40	CBAB	
COc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)O)cc1	1264992	XRKMSYJHCXTPKW-VIFPVBQESA-N	275.282	-0.581	0	40	CBAB	
CCN(CC)CCn1c(=O)c2c(ncn2C)n(C)c1=O	1652974	VKOXRXUZRICXTA-UHFFFAOYSA-N	279.344	-0.225	0	40	CBAB	
COc1ccc(OC[C@H](O)CN(CCO)CCO)cc1	2352364	NKDITKGYLAYLJQ-GFCCVEGCSA-N	285.340	-0.279	0	40	CBAB	
Cc1cc(N)c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1C	4707123	IPNIIHLZCMZXDO-RNJOBUHISA-N	268.313	-0.263	0	40	CBAB	
O=C([C@@H]1CCCN1)N1CCN(c2ncccn2)CC1	11754494	IQPIRXPYQVVTII-NSHDSACASA-N	261.329	-0.123	0	40	CBAB	
CS(=O)(=O)N1CCN([C@H](C(N)=O)c2ccccc2)CC1	21324967	JMNUIEGWIUSKNB-LBPRGKRZSA-N	297.380	-0.210	0	40	CBAB	
C[C@H]1CCCCN1S(=O)(=O)NCC(=O)N(C)C	27956455	XHSREPCQTGFSNP-VIFPVBQESA-N	263.363	-0.217	0	40	CBAB	
CCN1C(=O)C(=O)N(CC(=O)N2CCCC2)C1=O	32945049	ASMMTPSSNFCPBI-UHFFFAOYSA-N	253.258	-0.581	0	40	CBAB	
CS(=O)(=O)N1CCC(NC(=O)Cn2cccn2)CC1	44916806	PDQMTUGMVHXOPH-UHFFFAOYSA-N	286.357	-0.577	0	40	CBAB	
COCCNC(=O)CCNC[C@@H]1CNc2ccnn2C1	58305264	JSMYUALGWPZEMG-LLVKDONJSA-N	281.360	-0.333	0	40	CBAB	
COC[C@@H](C)NC(=O)[C@@H]1CCCCN1S(C)(=O)=O	65412852	YFGMLXAWOKQQTR-ZJUUUORDSA-N	278.374	-0.048	0	40	CBAB	
CC[C@@H](NC(=O)NC(C(N)=O)C(N)=O)C1CCCCC1	69439057	SNXRWUKHVQLVJJ-SECBINFHSA-N	284.360	-0.016	0	40	CBAB	
C[C@@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)c1nncn1C	89913940	YOAGJLKNNYHAJW-SFYZADRCSA-N	287.345	-0.638	0	40	CBAB	
Cc1nn(C)c(C)c1[C@@H](C)NC(=O)C[C@@H]1NC(=O)NC1=O	97985450	QZNILDRRYHYOND-MUWHJKNJSA-N	293.327	-0.188	0	40	CBAB	
CCCc1cc(=O)n2nc(C(=O)N3CCOCC3)nc2[nH]1	100486584	GYTZABYSYRBSDE-UHFFFAOYSA-N	291.311	-0.158	0	40	CBAB	
CCCOC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	11394717	WEYDREBVUYMVCT-UHFFFAOYSA-N	280.284	-0.613	0	40	CBAB	
CS(=O)(=O)Nc1ccc(N2CCNCC2)nn1	12359790	AFCGXSDAFXQRRZ-UHFFFAOYSA-N	257.319	-0.742	0	40	CBAB	
CCN(CC(=O)NC)S(=O)(=O)c1ncn(C)c1Cl	30436080	PPSXGQLKELWEGH-UHFFFAOYSA-N	294.764	-0.170	0	40	CBAB	
CCN(CC)CCN1CC(=O)N2CC[C@@H](O)C[C@H]2C1=O	65382138	BFPYTJHKPIQSJV-NEPJUHHUSA-N	283.372	-0.478	0	40	CBAB	
COC[C@@](C)(O)CNC(=O)C(=O)Nc1ccon1	70643946	BONJBUOSFHQCJR-JTQLQIEISA-N	257.246	-0.873	0	40	CBAB	
CCOC(=O)[C@@H](C)N1CCN2C(=O)NC(=O)[C@@H]2C1	95407446	FAYHSVPGYIHYGO-SFYZADRCSA-N	255.274	-0.826	0	40	CBAB	
COCCN1C(=O)CC[C@H]2[C@@H]1CCN2C(=O)COC	96056507	MTZVPMBUHQKURY-QWRGUYRKSA-N	270.329	-0.129	0	40	CBAB	
CCS(=O)(=O)C[C@@]1(C2CC2)OC[C@@H](CO)O1	96531916	KVCHUAUQXKEDSN-NXEZZACHSA-N	250.316	-0.065	0	40	CBAB	
CN(C)C(=S)N1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	101151882	YYPBHKYICPGEFO-XAMCCFCMSA-N	254.311	-0.005	0	40	CBAB	
CC[C@H]1C(=O)NCCN1C(=O)c1ccc(=O)n(C)c1	106689190	PZOUNGAQGZSCIZ-JTQLQIEISA-N	263.297	-0.264	0	40	CBAB	
CCN(CC)C(=O)[C@@H]1CCCN1C1(C(=O)NC)COC1	225405031	CPDSOCOYFNTSCV-NSHDSACASA-N	283.372	-0.166	0	40	CBAB	biogenic,in-vitro
O=C(NCc1nnc2c(O)nccn12)c1cccnc1O	238839547	HNMZNNJFBKFMOV-UHFFFAOYSA-N	286.251	-0.140	0	40	CBAB	
O=C(OC[C@@H]1CO1)[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OC[C@H]1CO1	250644131	ITZGNPZZAICLKA-OHUUWBQVSA-N	298.291	-0.336	0	40	CBAB	
CN1C[C@H]2Cn3c(nnc3C(=O)NC3CC3)C[C@H]2C1	306129742	ILNYEJCSAZRHOQ-IUCAKERBSA-N	261.329	-0.096	0	40	CBAB	
COC(=O)CCC(=O)N(CCN(C)C)CCN(C)C	1577527	IMEMKNYAKHXGHR-UHFFFAOYSA-N	273.377	-0.109	0	40	CBAB	
CCOC(=O)[C@@H](C(=O)O)[C@H](C(=O)O)C(=O)OCC	3204928	LDVWFPQWUVLCAU-PHDIDXHHSA-N	262.214	-0.486	0	40	CBAB	
CCOc1ccnc2c1c(=O)n(CC(=O)NC)c(=O)n2C	9571930	JBIBPJPAUSWGQW-UHFFFAOYSA-N	292.295	-0.760	0	40	CBAB	
C[C@H](OC(=O)c1cccc(-n2cnnn2)c1)C(N)=O	12095954	QWLGHLHVNHGHSB-ZETCQYMHSA-N	261.241	-0.307	0	40	CBAB	
COCC(=O)NCCNS(=O)(=O)Cc1ccccc1	29449479	JUVNXRJVANLQLW-UHFFFAOYSA-N	286.353	-0.131	0	40	CBAB	
CCNC(=O)CNC(=O)CCNC(=O)[C@H]1C[C@H]1C	40088827	GDBBSULYCDRRFE-BDAKNGLRSA-N	255.318	-0.599	0	40	CBAB	
CS(=O)(=O)NCCC(=O)N(C[C@H]1CCOC1)C1CC1	44941282	IUVWKOSPFLXYBN-SNVBAGLBSA-N	290.385	-0.047	0	40	CBAB	
C[C@H]1CN(C(=O)CN2CCO[C@H](CN(C)C)C2)C[C@@H](C)O1	71878883	AIPUJNLMBRPWFR-HZSPNIEDSA-N	299.415	-0.115	0	40	CBAB	
CN1C[C@H](C(=O)N2CCC[C@@H](n3cncn3)C2)CC1=O	72234841	UVTLURBHHYIODP-GHMZBOCLSA-N	277.328	-0.080	0	40	CBAB	
CN1CCN(C(=O)[C@@H]2CN(c3cncnc3)CCO2)CC1	72366365	CJBRFGQXAVTZSU-ZDUSSCGKSA-N	291.355	-0.544	0	40	CBAB	
COCC(=O)NC[C@H]1OC[C@@H](NCc2cccnc2)[C@@H]1O	77264145	VKTXEGPGWRYJEC-BZPMIXESSA-N	295.339	-0.938	0	40	CBAB	biogenic,in-vitro
C[C@@H]1CN(C(=O)CCCN2C(=O)CNC2=O)C[C@@H]1N(C)C	78894637	VDDBBDNRWDXVDU-MNOVXSKESA-N	296.371	-0.273	0	40	CBAB	
CNC(=O)[C@@H]1CCCCN1CC(=O)NC[C@@H]1CCOC1	83881796	NFXQJORLEJQJCP-RYUDHWBXSA-N	283.372	-0.260	0	40	CBAB	
O=C1NC(=O)N2CCN(C(=O)NC[C@@H]3CCCO3)C[C@@H]12	95996653	OFWJIFFVOLHSOS-IUCAKERBSA-N	282.300	-0.889	0	40	CBAB	
CCNC1=N[C@H]2[C@H](O[C@H](C(F)F)[C@@H](O)[C@@H]2O)S1	200872137	UDQTXCHQKHIQMH-KYGLGHNPSA-N	268.285	-0.221	0	40	CBAB	
CNc1ccccc1C(=O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	252019489	XLGJBANZFAQPOK-MHNSJMSVSA-N	297.307	-0.287	0	40	CBAB	biogenic,in-vitro
CC(=O)N1CCC(O)(CN2CCC[C@](C)(C(N)=O)C2)CC1	585262955	FRQOPJYHKGOWJP-AWEZNQCLSA-N	297.399	-0.053	0	40	CBAB	
O=S(=O)(NC[C@]1(OCCO)CCSC1)C1CC1	1565520408	RQUKUJCUTMAJKE-SNVBAGLBSA-N	281.399	-0.047	0	40	CBAB	
COCCN1CCO[C@H]2CN(C(=O)CN(C)C(C)C)C[C@H]21	1565544021	ARNRGURBLCUBPI-KGLIPLIRSA-N	299.415	-0.115	0	40	CBAB	
CN(C)CCN1C[C@@H]2CN(C(=O)c3cc[nH]n3)C[C@@H]2C1=O	1565551318	OSKNSVOBYPHTNC-MNOVXSKESA-N	291.355	-0.498	0	40	CBAB	
CO[C@H]1[C@H](CNC(=O)CCn2cncn2)COC[C@H]1OC	1615128796	KCTAAPZORGMIFM-WZRBSPASSA-N	298.343	-0.539	0	40	CBAB	
O=C1[C@H]2[C@@H](C(=O)N1Cc1ccccc1)S(=O)(=O)C[C@@H]2O	1888959348	WXBMTRAOFNCJMW-AXFHLTTASA-N	295.316	-0.671	0	40	CBAB	
NNS(=O)(=O)c1ccc(N2CCCC2=O)cc1	347063	VPVNUSQELUVATD-UHFFFAOYSA-N	255.299	-0.035	0	40	CBAB	
CC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)O)C(=O)O	2386098	OBDTYOCDTWYTGV-YFKPBYRVSA-N	269.275	-0.148	0	40	CBAB	
CONC(=O)CNC(=O)c1ccc2c(c1)OCO2	12930722	PDPUOSPDMNUEOV-UHFFFAOYSA-N	252.226	-0.177	0	40	CBAB	
NC(=O)C1CCN(C(=O)c2ccc(O)nn2)CC1	22689973	WXHAMYABVUUGBK-UHFFFAOYSA-N	250.258	-0.480	0	40	CBAB	
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F	28241440	OOSVZNYQTCFEON-AYQXTPAHSA-N	287.226	-0.864	0	40	CBAB	in-vitro
COC(=O)c1cc(NC(=O)C(=O)NCCO)ccc1O	40268025	YOOXWJYJEWUGJM-UHFFFAOYSA-N	282.252	-0.774	0	40	CBAB	
CNS(=O)(=O)c1ccc(C(=O)NCCCC(N)=O)cc1	43110677	JEQJMIIMWOOTGS-UHFFFAOYSA-N	299.352	-0.410	0	40	CBAB	
CCN(CC)S(=O)(=O)N[C@@H](C)C(=O)N(C)C	58307928	IXPPJDPACPLTNC-QMMMGPOBSA-N	251.352	-0.361	0	40	CBAB	
CNC(=O)[C@H]1CNCCN1C(=O)c1cccc(N(C)C)c1	89084422	GYQPGHBXOYYNIS-CYBMUJFWSA-N	290.367	-0.087	0	40	CBAB	
NC(=O)[C@@H]1CCCN(c2ncnc3c2cnn3CCO)C1	97199840	IHTNCPAGLDRKLM-SECBINFHSA-N	290.327	-0.480	0	40	CBAB	
O=C(NCCO)C1=C(O)CN(c2ccccc2)C1=O	217440710	AQYNAXGKRVAIBR-UHFFFAOYSA-N	262.265	-0.046	0	40	CBAB	
Cc1nnc(NC(=S)N[C@@H]2C=CS(=O)(=O)C2)s1	575425329	YEYXGDJSZCMMQP-ZCFIWIBFSA-N	290.395	0.444	0	40	CBAB	
CCOCCn1cnc2c1c(=O)n(C)c(=O)n2C	6972392	GRTPJBHOGQMKRK-UHFFFAOYSA-N	252.274	-0.530	0	40	CBAB	
CCCn1c(N)c(C(=O)Cn2ccnc2)c(=O)n(C)c1=O	10809597	RZFJVKGTBSXNJZ-UHFFFAOYSA-N	291.311	-0.381	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)N2CCNCC2)C[C@@H](C)O1	13013725	UKZQHJCAHARRPC-AOOOYVTPSA-N	263.363	-0.754	0	40	CBAB	in-vitro
CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1cncs1	72368433	BSVHOPBNCYGTBY-QMMMGPOBSA-N	268.342	-0.355	0	40	CBAB	
CN(C)CC(=O)N1CC(c2nn(C)c3nccnc23)C1	72385963	FIXMJCHEBBHTQD-UHFFFAOYSA-N	274.328	-0.149	0	40	CBAB	
C[C@H](C(=O)N1CCOC[C@H]1C(=O)O)n1cncn1	88375422	IDHPRKJFHGGJEN-SFYZADRCSA-N	254.246	-0.849	0	40	CBAB	
Cn1cc(N2C(=O)C[C@H]3[C@@H]2CCN3CCO)cn1	96246051	MGIHOBWVLGEDHW-QWRGUYRKSA-N	250.302	-0.408	0	40	CBAB	
Cc1nnnn1C[C@@H](O)CN1C[C@H](C)O[C@H](C)C1	225709234	YWMGLMLVLQISFA-NGZCFLSTSA-N	255.322	-0.548	0	40	CBAB	
CN1C[C@@]2(COCCN(CC(=O)N3CCCC3)C2)CC1=O	1565541687	MFIMVTXUXLLPHP-HNNXBMFYSA-N	295.383	-0.211	0	40	CBAB	
OC[C@@H]1O[C@H](Oc2cccc(Cl)c2)[C@@H](O)[C@H](O)[C@@H]1O	485478	YLHUCWGBYLKMNO-KNZXXDILSA-N	290.699	-0.481	0	40	CBAB	
COCCNC(=O)CN1C(=O)N[C@H](CC(C)C)C1=O	3597043	IBQCQDCQUNJGGG-SECBINFHSA-N	271.317	-0.285	0	40	CBAB	
CN(C)c1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)C[C@@H]1O	4963108	LNYKKRFEGRMIGR-BUYFANAVSA-N	294.315	-0.885	0	40	CBAB	
Cc1cc2[nH]c(=O)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C	5066598	HDHILHFVIVDQCB-RNJOBUHISA-N	294.307	-0.442	0	40	CBAB	
CC(=O)c1ccc(N[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1	5314038	PUVMKNXMLUAURC-WUHRBBMRSA-N	267.281	-0.260	0	40	CBAB	
COCCNC(=O)CN1C(=O)NC2(CCCC2)C1=O	5787253	MNLCUSOYWONBIW-UHFFFAOYSA-N	269.301	-0.386	0	40	CBAB	
Cc1cccc(S(=O)(=O)N[C@@H](CO)C(=O)O)c1	21960572	FWVKKEBYVRXROW-VIFPVBQESA-N	259.283	-0.281	0	40	CBAB	
Cn1cccc1C(=O)NCCNC(=O)c1ccc(O)nn1	23003238	IHHXRAOAWGYKDG-UHFFFAOYSA-N	289.295	-0.320	0	40	CBAB	
Cc1nn(C)cc1[C@H]1[C@H](C(N)=O)[C@H](C)Nc2ncnn21	36621269	OUHGTOJCCYQMHG-SFGNSQDASA-N	275.316	-0.175	0	40	CBAB	
COC(=O)c1nc2c(=O)n(C)c(=O)n(C)c2s1	39343236	ZKMCCEJQMQQKKE-UHFFFAOYSA-N	255.255	-0.520	0	40	CBAB	
O[C@@H](CN1CCN(c2ncccn2)CC1)Cn1cccn1	44974590	QLDIEAJVVGGYKG-ZDUSSCGKSA-N	288.355	-0.144	0	40	CBAB	
C[C@@H](NS(=O)(=O)c1ccnc(N)c1)c1nn[nH]n1	50672624	RLKLYRMWBBSCDN-RXMQYKEDSA-N	269.290	-0.784	0	40	CBAB	
O=C(O)[C@@H]1CCN(C(=O)CN2CSCC2=O)C1	62118369	YKLCRUDSBQWYTR-SSDOTTSWSA-N	258.299	-0.548	0	40	CBAB	
CC[C@H]1CN(C(=O)N[C@H]2CCS(=O)(=O)C2)CCO1	65575358	RGPKHKZGBBFYSW-UWVGGRQHSA-N	276.358	-0.006	0	40	CBAB	
CCCNC(=O)CCNC(=O)c1cc[n+]([O-])cc1	65590751	ZYGVKBIRIASDDI-UHFFFAOYSA-N	251.286	-0.034	0	40	CBAB	
CCNC(=O)NC(=O)CN(CC)C[C@@H](C)C(=O)OC	65612961	DJHYXCBHDDJSEQ-SECBINFHSA-N	273.333	-0.037	0	40	CBAB	
Cc1cn2c(n1)CC[C@H](NC(=O)[C@H]1CCC(=O)N1)C2	72279167	MKZHQWCNYKXAMB-VHSXEESVSA-N	262.313	-0.099	0	40	CBAB	
CN1CCN(C(=O)CC2(O)CCCCC2)C[C@H](C(N)=O)C1	257326340	WWVYWLPZTDXMER-GFCCVEGCSA-N	297.399	-0.053	0	40	CBAB	
COCCNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C	409002126	MGARPKNPPJBCBB-QMMMGPOBSA-N	289.332	-0.482	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2ncoc2C)[C@@H]1O	585286606	NDMSDOFUBZYCLA-KKZNHRDASA-N	270.285	-0.170	0	40	CBAB	
Cc1nnc2ccc(N3CC[C@@](F)(C(N)=O)C3)nn12	1888842637	GCBPKRHSCHMREJ-NSHDSACASA-N	264.264	-0.164	0	40	CBAB	
COC(=O)c1cc(OC)nc2c1c(=O)n(C)c(=O)n2C	339560	YKBLRCBZCRPIPT-UHFFFAOYSA-N	279.252	-0.573	0	40	CBAB	
CC1(C)O[C@@H]([C@@H]2COC(=S)O2)[C@H]([C@H](O)CO)O1	5203057	NJLXGKVZITUJKZ-KVPKETBZSA-N	264.299	-0.440	0	40	CBAB	
O=C(C[C@H]1NCCNC1=O)Nc1ccc(C(=O)O)cc1	6472082	IGGAURVYJCQJNI-SNVBAGLBSA-N	277.280	-0.199	0	40	CBAB	
COC(=O)[C@H](C)NC(=O)Cn1nnc2ccccc2c1=O	30909034	SUSKJTLHHOEISY-QMMMGPOBSA-N	290.279	-0.531	0	40	CBAB	
CS(=O)(=O)NC[C@H]1CCCN(C(=O)[C@H]2CCCO2)C1	44955667	XUSSGYDIXGWJTB-GHMZBOCLSA-N	290.385	-0.047	0	40	CBAB	
CCNC(=O)Cn1ccc(NC(=O)COCC)n1	67242224	SGBDZXHAYSMUOE-UHFFFAOYSA-N	254.290	-0.006	0	40	CBAB	
CC(C)(CNC(=O)[C@@H]1CCCNC1)S(C)(=O)=O	93525949	FNMOKVAUWNCYFS-SECBINFHSA-N	262.375	-0.075	0	40	CBAB	
COC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@H](C)C(=O)O)C1	96295905	QEIITRXHOIHGMT-WOPDXLMNSA-N	260.242	-0.930	0	40	CBAB	biogenic,in-vitro
C=c1[nH]c(=O)/c(=C\c2ccccc2OCC(=O)OC)[nH]1	111504742	USACUNDNVIFGPA-YRNVUSSQSA-N	274.276	-0.506	0	40	CBAB	
CO[C@H]1CSC2(C1)CN(C(=O)CS(C)(=O)=O)C2	247848750	NSWXDRQSNUZBLP-MRVPVSSYSA-N	279.383	-0.236	0	40	CBAB	
CCc1nnc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)s1	575425296	XULUAPIMDSRAFJ-NTSWFWBYSA-N	288.354	-0.204	0	40	CBAB	
CN(C(=O)/C=C/c1ccco1)[C@@H]1COC[C@@H](O)[C@H]1O	585286638	NTRXTBBTOGLBCD-NIAVUQMZSA-N	267.281	-0.128	0	40	CBAB	
NC(=O)CC[C@H](C(=O)O)N1C(=O)c2ccc(O)cc2C1=O	1718905	OMADFDXNAFQWOZ-SECBINFHSA-N	292.247	-0.293	0	40	CBAB	
CN(C)C(=O)CN1C(=O)[C@@H]2CCC(=O)C[C@H]2C1=O	2198674	WOLLSSAKNQPPLF-RKDXNWHRSA-N	252.270	-0.571	0	40	CBAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N3CCCO[C@@H]3[C@]23C=C[C@H]1O3	4046861	IUOYQEHMOHDDDU-DGMBBCJWSA-N	251.238	-0.401	0	40	CBAB	
NC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1	5871058	DWARUNGNLKEWHQ-UHFFFAOYSA-N	275.264	-0.127	0	40	CBAB	
COC[C@H](C)NC(=O)CN1CCN(c2ncccn2)CC1	16390814	GVQMVWGBHGUNCD-LBPRGKRZSA-N	293.371	-0.250	0	40	CBAB	
O=C1CCC(=O)N1CCN1CCN(c2ncccn2)CC1	28081246	LHRFSWXURMXBCF-UHFFFAOYSA-N	289.339	-0.252	0	40	CBAB	
CN(C)C(=O)N1CCN(C(=O)[C@H]2CCCCN2)CC1	37819369	VETUDHGOOHZZCI-LLVKDONJSA-N	268.361	-0.046	0	40	CBAB	
C[C@@H](Cn1cccn1)NC(=O)CN(C)S(C)(=O)=O	42502678	HQSZDGRGYAEMIK-VIFPVBQESA-N	274.346	-0.721	0	40	CBAB	
COCCn1nc(C(=O)NC[C@@H]2CCCO2)ccc1=O	48311702	FSFLHVUYQZDZBP-JTQLQIEISA-N	281.312	-0.202	0	40	CBAB	
CCNC(=O)CN(CC)S(=O)(=O)N1CCOCC1	48412085	JYAXCAZPZALMPU-UHFFFAOYSA-N	279.362	-0.979	0	40	CBAB	
COC[C@@H](O)CN(C)C(=O)N[C@@H]1CCCCNC1=O	65437126	ZEIACBBXYCRORL-VHSXEESVSA-N	273.333	-0.696	0	40	CBAB	
O=C1CC[C@H](NC(=O)COc2ccccc2)C(=O)N1	82260950	MNWUUCXDHAHXNK-JTQLQIEISA-N	262.265	-0.013	0	40	CBAB	
COCCC(=O)NC[C@H]1COCc2c(C)nnn2C1	96199360	YWLGXRLAIHBZQD-SNVBAGLBSA-N	268.317	-0.114	0	40	CBAB	
Cc1nnc2n1C[C@@H](NC(=O)Cn1cccn1)CC2	97198318	MQVDKCICIBPVTQ-JTQLQIEISA-N	260.301	-0.086	0	40	CBAB	
COCCCNc1c(NCCN(C)C)c(=O)c1=O	101669515	VUZDFQHXWHWDTC-UHFFFAOYSA-N	255.318	-0.296	0	40	CBAB	
CN(C)CC(=O)N1CCN(CCCS(C)(=O)=O)CC1	103226325	CUZXCDOMNXLLEW-UHFFFAOYSA-N	291.417	-0.873	0	40	CBAB	
O=S(=O)(c1cn[nH]c1)N1CCO[C@H](c2cnccn2)C1	257319071	VQOMNFZKVQBOKR-NSHDSACASA-N	295.324	-0.038	0	40	CBAB	
Cc1ncnc(N2CC[C@@]3(C2)NC(=O)NC3=O)c1C	881997262	CDJKEPFLBQGHSX-LBPRGKRZSA-N	261.285	-0.118	0	40	CBAB	
CCOC(=O)[C@]12CCO[C@@]1(OC)NC(=O)C=C2C(=O)OC	5395836	DYCZVGCXLLMQMJ-CHWSQXEVSA-N	299.279	-0.514	0	40	CBAB	
CC(=O)CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O	5632990	LPYKOJJZTPQNTA-VIFPVBQESA-N	272.301	-0.303	0	40	CBAB	
CCn1cnnc1SCc1nc(N)nc(N)n1	18966972	WIHJUEDYHTVQHG-UHFFFAOYSA-N	252.307	-0.060	0	40	CBAB	
NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1	26423498	RGDXJPUASQJKKQ-UHFFFAOYSA-N	285.373	-0.723	0	40	CBAB	
C[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1cccnc1	48101229	ZGEBGILJPMJFDC-JTQLQIEISA-N	288.307	-0.181	0	40	CBAB	
O=C1CNC(=O)N1CCN1CCO[C@H](Cn2cccn2)C1	71876622	LVXRANJXCYVCII-NSHDSACASA-N	293.327	-0.864	0	40	CBAB	
COc1cccc(S(=O)(=O)N[C@H]2CNC(=O)C2)c1	75158337	GGLAYGOJWNOMMM-MRVPVSSYSA-N	270.310	-0.138	0	40	CBAB	
C[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1CC=CCC1	95466152	JEECSYLNDOMWDC-WDEREUQCSA-N	272.370	-0.060	0	40	CBAB	
CC(C)N1CCN(C(=O)c2cnccn2)C[C@@H]1C(N)=O	257263275	LPCFNMBHZYMVHJ-LLVKDONJSA-N	277.328	-0.503	0	40	CBAB	
O=C(C[C@@H]1OC[C@H]2CNCC[C@@H]12)N1CCOCC1	306131985	KUUOJOWUFRGXIX-UTUOFQBUSA-N	254.330	-0.140	0	40	CBAB	
CNC(=O)[C@H]1C[C@@H]2CCN(C(=O)COC)C[C@@H]2O1	2055718087	HNZTYVYSRBFNPM-AEJSXWLSSA-N	256.302	-0.615	0	40	CBAB	
CCCCn1c(N)c(N2CCOCC2)c(=O)[nH]c1=O	3379255	CXZMRDBYMPMQMF-UHFFFAOYSA-N	268.317	-0.245	0	40	CBAB	
CNC(=O)NC(=O)COc1ccccc1C(N)=O	4341279	SMOSULRNBUNPBJ-UHFFFAOYSA-N	251.242	-0.380	0	40	CBAB	
CNc1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4946444	VEMBQZKPZAZEFQ-KIKITERTSA-N	280.284	-0.916	0	40	CBAB	
CNC(=O)CNC(=O)COc1ccccc1NC(C)=O	7895627	DPGIBWIMXNLDMN-UHFFFAOYSA-N	279.296	-0.114	0	40	CBAB	
O=CN1CCN(C(=O)c2ccc(-n3cnnn3)cc2)CC1	20427544	BYIQNXONEOIHMZ-UHFFFAOYSA-N	286.295	-0.424	0	40	CBAB	
CC(C)[C@@H]1NC(=O)N(CCN2CCOCC2)C1=O	20533185	JCLLTJNKNINXEJ-JTQLQIEISA-N	255.318	-0.105	0	40	CBAB	
Cc1cc(C(=O)NCC(=O)NCC(=O)O)c(C)o1	32148868	RDIIFGCKOGQNHJ-UHFFFAOYSA-N	254.242	-0.173	0	40	CBAB	
CC[C@@H](NC(=O)c1c(C)c(C)n[nH]c1=O)C(=O)O	35409514	VXRSIFJFQMWXSI-SSDOTTSWSA-N	253.258	-0.020	0	40	CBAB	
O=C(CNC(=O)c1ccc(=O)[nH]c1)NCc1cccnc1	42384801	YOTJJXWIMKOEEF-UHFFFAOYSA-N	286.291	-0.184	0	40	CBAB	
C[C@H]1CN(C(=O)N[C@@H]2CCS(=O)(=O)C2)C[C@@H](C)O1	48326825	CQWVAOLZEVOACL-KXUCPTDWSA-N	276.358	-0.008	0	40	CBAB	
CN1C(=O)[C@@H]2[C@@H](N=C(Br)N2C)N(C)C1=O	72226439	ZOWTYYHHGAZZPJ-WHFBIAKZSA-N	275.106	-0.099	0	40	CBAB	
CCN1C[C@H](C(=O)N[C@H](C(N)=O)C(C)C)CC1=O	78554599	MVNGVJYGUDRJLZ-SCZZXKLOSA-N	255.318	-0.519	0	40	CBAB	
CC(=O)NCCNC(=O)[C@H]1CCc2[nH]cnc2C1	225515724	ODJMMZDAXQVESR-VIFPVBQESA-N	250.302	-0.233	0	40	CBAB	
CC(=O)N1CCN(C)[C@@H](C(=O)N2CCOCC2)C1	257312369	UNPJKHZPUULFTI-LLVKDONJSA-N	255.318	-0.992	0	40	CBAB	
CCC(=O)NCc1nc(N(C)C)nc(N2CCOCC2)n1	575605250	IATFSCOCIVDVMT-UHFFFAOYSA-N	294.359	-0.200	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)C2(N)CCCC2)C1	585182316	BYKDRFOYFRTEBZ-NSHDSACASA-N	282.388	-0.606	0	40	CBAB	
O=C(O)[C@@H]1CCN(Cc2oc(CO)cc(=O)c2O)C1	1707744	RFRLLLYAWDZXLD-SSDOTTSWSA-N	269.253	-0.256	0	40	CBAB	in-vitro
O=C1CC([C@H]2OCO[C@@H]3COCO[C@@H]32)CC(=O)N1	5566561	RZFOMGLIYPINLU-ONOSFVFSSA-N	257.242	-0.846	0	40	CBAB	
C[C@H]1CCCN(S(=O)(=O)NCCNS(C)(=O)=O)C1	27972794	VTQIKYBDPLTTRK-VIFPVBQESA-N	299.418	-0.898	0	40	CBAB	
CCCn1nnnc1CN1CCN(C(=O)COC)CC1	47996316	IAXHEWHCCKWNRZ-UHFFFAOYSA-N	282.348	-0.626	0	40	CBAB	
O=C(NCCn1nc2ccccn2c1=O)c1ccc(=O)[nH]c1	57239649	QPHDZQSGHPQJIT-UHFFFAOYSA-N	299.290	-0.386	0	40	CBAB	
COc1cn(CC(=O)NC2CC2)c(CO)cc1=O	71279154	UNKRMRDDUCTFTC-UHFFFAOYSA-N	252.270	-0.372	0	40	CBAB	
Cc1nc([C@@H]2CN(C)CCO2)cc(N2CCNC(=O)C2)n1	72387899	KZVLAIVEOGUKSB-LBPRGKRZSA-N	291.355	-0.276	0	40	CBAB	
CN1CCN(Cc2c[nH]cn2)C[C@@H](C(=O)N(C)C)C1	257210944	BWUWCJNOCOTEOC-NSHDSACASA-N	265.361	-0.139	0	40	CBAB	
O=C1CN(C2CN(c3cc(C4CC4)ncn3)C2)CCN1	1165116208	WZTCBTBXWMZYAC-UHFFFAOYSA-N	273.340	-0.026	0	40	CBAB	
CN1CC[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@H]2C1=O	1565542326	LJPBKGIZTQSUMD-RKDXNWHRSA-N	263.301	-0.635	0	40	CBAB	
O=C1NC(=O)[C@H]2CN(c3nccn4nccc34)C[C@H]12	1888903890	PYANLURUAOHBMV-YUMQZZPRSA-N	257.253	-0.562	0	40	CBAB	
O=C(Nc1ccccc1F)NC(CO)(CO)CO	1752771	FFJCQVICVXHIAG-UHFFFAOYSA-N	258.249	-0.337	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc1ccccc1	3142469	VRDLGWKFCJNNOZ-UHFFFAOYSA-N	295.320	-0.150	0	40	CBAB	
COc1nc2ccccc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4824400	TYFJOALIWJLQCO-QCNOEVLYSA-N	280.280	-0.344	0	40	CBAB	
COCCNC(=O)Cn1nc(-c2ccco2)cc(N)c1=O	12146670	WQKTUOJAISJXOP-UHFFFAOYSA-N	292.295	-0.152	0	40	CBAB	
O=C(Cn1ccc(=O)[nH]c1=O)NC1CCCCC1	12989089	BMRURRMAOLMFOC-UHFFFAOYSA-N	251.286	-0.015	0	40	CBAB	
C[C@H](CO)NC(=O)CSC1=NC(=O)C[C@@H](C)N1	16608364	AYALZGMZMKKOAN-RNFRBKRXSA-N	259.331	-0.519	0	40	CBAB	
CC(C)NC(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1	20768765	KVGJGNOPVUEDHU-UHFFFAOYSA-N	299.352	-0.525	0	40	CBAB	
COCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	21500899	LHWYWJGKMGRBKO-UHFFFAOYSA-N	253.262	-0.981	0	40	CBAB	
Cc1nn(C)c(C)c1C(=O)N[C@@H]1CCS(=O)(=O)C1	27982615	FKWDWHSWRZSWHZ-SECBINFHSA-N	271.342	-0.046	0	40	CBAB	
C[C@@]1(NC(=O)OCCOCCO)CCS(=O)(=O)C1	40168488	XKPUKKUDPODXEJ-SNVBAGLBSA-N	281.330	-0.701	0	40	CBAB	
C[C@@H]1C[C@@H](N2CCC[C@H](NS(C)(=O)=O)C2)C(=O)O1	52671572	LGHUOVZYSIKLPC-KXUCPTDWSA-N	276.358	-0.296	0	40	CBAB	
CNC(=O)[C@@H]1CN(c2cc(C)ncn2)CCN1C(C)=O	72387228	PNNPLEMKDYAPAE-NSHDSACASA-N	277.328	-0.432	0	40	CBAB	
CC(=O)NCC(=O)Nc1nc2c(s1)C(=O)NCCC2	96124398	XDDMXIMSBMKKON-UHFFFAOYSA-N	282.325	-0.106	0	40	CBAB	
CN1CCC(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)CC1	100745377	GTZSZTZSWUSZPY-FUTJPDQTSA-N	292.335	-0.053	0	40	CBAB	
Cc1nc(C(=O)N2CCN(C)[C@H](C(=O)N(C)C)C2)co1	257258503	KUHGCVGOKXQSJM-NSHDSACASA-N	280.328	-0.173	0	40	CBAB	
NCc1cnn(-c2ccccc2C(=O)NCCC(N)=O)c1	257288578	PUVJWAKGLNRPRV-UHFFFAOYSA-N	287.323	-0.064	0	40	CBAB	
O=C1CC[C@H]2[C@H](CCN2C(=O)[C@H]2[C@H]3COC[C@H]32)N1	1565551338	LZQZOQCAOYLUMO-SSSAOXCUSA-N	250.298	-0.242	0	40	CBAB	
O=C([C@@H]1CCOC1)N1CCN(c2ncc(F)cn2)C(=O)C1	1775965616	GOFLDENLAZKTAV-SECBINFHSA-N	294.286	-0.173	0	40	CBAB	
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O	1576490	VSVZIEVNUYDAFR-YUMQZZPRSA-N	259.306	-0.935	0	40	CBAB	
NC(=O)CNS(=O)(=O)c1ccc(C(=O)O)cc1	4206903	VRSNERLTYVAEOX-UHFFFAOYSA-N	258.255	-0.852	0	40	CBAB	
COc1ccn([C@H]2OCC[C@H](OC(C)=O)[C@H]2O)c(=O)n1	5554336	BTHRLRYCCNVHDS-GDPRMGEGSA-N	284.268	-0.537	0	40	CBAB	
O=C(O)C[C@H](NS(=O)(=O)c1cccs1)C(=O)O	11691646	PNYWLWVDIMQUBL-YFKPBYRVSA-N	279.295	-0.046	0	40	CBAB	
O=C1CCC(C(=O)NCCCOC[C@H]2CCCO2)=NN1	40429525	WCYPDQYCSXTCGB-SNVBAGLBSA-N	283.328	-0.046	0	40	CBAB	
CN1C[C@@H](C(=O)N[C@@]2(C(=O)O)CCSC2)CC1=O	43510197	NCGYDATZCMMOJO-CPCISQLKSA-N	272.326	-0.459	0	40	CBAB	
O=C(NC[C@H]1CCCO1)C1CN(S(=O)(=O)C2CC2)C1	70818274	WQZMMTURVMATNW-SNVBAGLBSA-N	288.369	-0.294	0	40	CBAB	
C[C@H](OC(=O)CCNC(=O)c1ccco1)C(N)=O	71794558	NNRBDMCOIVWWBL-ZETCQYMHSA-N	254.242	-0.184	0	40	CBAB	
CN1C(=O)NC2(CCN(c3ncccn3)CC2)C1=O	72351146	RYQBFTBZKXJIQT-UHFFFAOYSA-N	261.285	-0.003	0	40	CBAB	
Cn1ncc(N)c1C(=O)NCCCN1CCOCC1	87871747	MXWLQWOFUGUXBA-UHFFFAOYSA-N	267.333	-0.546	0	40	CBAB	
O=C([C@@H]1CN(c2ncccn2)CCO1)N1CCC(O)CC1	257229184	FXAGBOHUZIZXAV-LBPRGKRZSA-N	292.339	-0.335	0	40	CBAB	
Cc1cc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)no1	257254869	KEZZCWNVZJWXPF-VIFPVBQESA-N	266.301	-0.528	0	40	CBAB	
OC[C]1OC(Oc2ccc(O)cc2)=C(O)[C@@H](O)[C@@H]1O	1560405193	JSYCDHIUHIBUOP-ZJUUUORDSA-N	269.229	-0.226	0	40	CBAB	
O=C1CN(C2CN(c3nccn4nccc34)C2)CCN1	1889078498	BRFMEADFPPIJAI-UHFFFAOYSA-N	272.312	-0.650	0	40	CBAB	
CC(C)NC(=O)c1no[n+]([O-])c1C(=O)NC(C)C	394	JSKUFGFVEPNZDX-UHFFFAOYSA-N	256.262	-0.416	0	40	CBAB	in-man
CN(C)c1nc(SCC(N)=O)nc(N2CCOCC2)n1	376853	NOADGQRZFYGIAK-UHFFFAOYSA-N	298.372	-0.648	0	40	CBAB	
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1	3830567	PTOAARAWEBMLNO-NGJCXOISSA-N	285.691	-0.297	0	40	CBAB	
Cc1c(C(=O)OCCO)[n+]([O-])c2ccccc2[n+]1[O-]	4217520	LCXUVCBDYBZRGC-UHFFFAOYSA-N	264.237	-0.436	0	40	CBAB	in-man
Cc1cc(N)c(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1C	4707125	IPNIIHLZCMZXDO-QNWHQSFQSA-N	268.313	-0.263	0	40	CBAB	
C=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	5158046	UBOROQNWLSDLJF-RKQHYHRCSA-N	282.292	-0.492	0	40	CBAB	biogenic
O=C(O)C[C@H](C[S@@](=O)CP(=O)(O)O)C(=O)O	5502260	ZSUMMIONAWKOPK-ONLIEAOESA-N	274.187	-0.954	0	40	CBAB	
O=C1CN(S(=O)(=O)c2ccccc2F)CCN1	7216332	BEYJBLVRDLOBMA-UHFFFAOYSA-N	258.274	-0.054	0	40	CBAB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(N)=O)C2=O	8395002	ZLRRKZKJIHBUJS-SDBXPKJASA-N	297.311	-0.484	0	40	CBAB	
O=c1[nH]ccc2c1ccn2[C@@H]1C[C@H](O)[C@H](CO)O1	8656056	UALQFXHTDJTTDP-DCAQKATOSA-N	250.254	-0.030	0	40	CBAB	
OC[C@H]1O[C@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@@H]1O	16382910	NKGPJODWTZCHGF-KMPDEGCQSA-N	284.297	-0.900	0	40	CBAB	
O=S(=O)(c1ccccc1)N1CCN(CCO)CC1	19805488	WUPAFAQQVCZXOD-UHFFFAOYSA-N	270.354	-0.015	0	40	CBAB	
O=C(O)CS(=O)(=O)Cc1nc2ccccc2c(=O)[nH]1	40541968	KZAMGKKNAJOBGA-UHFFFAOYSA-N	282.277	-0.078	0	40	CBAB	
Cc1cc(NC(=O)C(=O)NCC2(CO)CC2)no1	49030062	ALWUULKMTZTFIB-UHFFFAOYSA-N	253.258	-0.190	0	40	CBAB	
O=[SH](=O)NCc1ccccc1N1CCNCC1	95080710	ZINTVHDKOGECRZ-UHFFFAOYSA-N	255.343	-0.288	0	40	CBAB	
C[S@](=O)(=S)OCCCO[S@](C)(=O)=S	114098197	WZAXJZKBMPNHSM-BETUJISGSA-N	264.415	-0.008	0	40	CBAB	
Cc1noc(CN2CCO[C@H](C(=O)N3CCOCC3)C2)n1	1889111393	KOKUPJHVUBMERG-NSHDSACASA-N	296.327	-0.562	0	40	CBAB	
CCCc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	3654610	AAMHBONTDOHMLX-RMEBNNNOSA-N	298.335	-0.182	0	40	CBAB	
OC[C@@H](O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O	4011933	KAUCUKASFLXURN-KAMPLNKDSA-N	260.286	-0.499	0	40	CBAB	
CNC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C	4942237	ICOVBABPBBTEAY-UHFFFAOYSA-N	294.336	-0.530	0	40	CBAB	
C[n+]1ccccc1N1CCN(CC(=O)NC2CC2)CC1	34887520	HRJPGUIIRNKJGN-UHFFFAOYSA-O	275.376	-0.088	0	40	CBAB	
CCC(=O)Nc1cnn(Cc2nnnn2CCOC)c1	41070454	JWCQHCPQGRZHEX-UHFFFAOYSA-N	279.304	-0.087	0	40	CBAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc(O)nn1	44457106	PJYKJJJIRHRFJV-SSDOTTSWSA-N	271.298	-0.653	0	40	CBAB	
NC(=O)[C@@H]1CCCN1C(=O)Cn1nnc2ccccc21	44646909	HDRIJRAPAWMUFA-NSHDSACASA-N	273.296	-0.092	0	40	CBAB	
C[C@@H](CN1CCOCC1)NC(=O)C1=NN(C)C(=O)CC1	44940481	LBXXHPRBCBRXFF-JTQLQIEISA-N	282.344	-0.569	0	40	CBAB	
CS(=O)(=O)c1ccc(NC(=O)N2CCNC(=O)C2)cn1	48290260	JYFHAYHWDMLGDX-UHFFFAOYSA-N	298.324	-0.551	0	40	CBAB	
Cc1cnn(C[C@@H](C)NCCCS(N)(=O)=O)c1	71875018	KKSXZZBMCSCYDZ-SNVBAGLBSA-N	260.363	-0.152	0	40	CBAB	
CNC(=O)[C@@H]1CCCCN1CC(=O)NC[C@@H]1CCCO1	89385947	XHFDFNCBSKFDAY-RYUDHWBXSA-N	283.372	-0.118	0	40	CBAB	
Cn1cc(S(=O)(=O)N2C[C@@H]3CNC[C@H](C3)C2)cn1	103710839	PSMQEAXIAGPFET-UWVGGRQHSA-N	270.358	-0.350	0	40	CBAB	
O=C(N[C@@H]1CN(Cc2cc[nH]n2)C[C@H]1O)c1ccccn1	257205130	AXUUYRLIZYWLSG-CHWSQXEVSA-N	287.323	-0.220	0	40	CBAB	
Cn1cc(C(=O)NCC2(OCCO)CCCC2)nn1	888106911	BYZVPYAKDOLDOL-UHFFFAOYSA-N	268.317	-0.133	0	40	CBAB	
OC[C@@H]1O[C@@H](n2cnc3c2CCCC3)[C@H](O)[C@@H]1O	5386031	LXNGSSVVNBOLTH-IRCOFANPSA-N	254.286	-0.627	0	40	CBAB	
NCC(=O)N1C[C@@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O	43070004	BIZKIHUJGMSVFD-QWRGUYRKSA-N	291.307	-0.571	0	40	CBAB	
COCC(=O)N1CCN(C(=O)c2cnc(C)cn2)CC1	48791708	ADRDLCQBXIEJFP-UHFFFAOYSA-N	278.312	-0.284	0	40	CBAB	
C[C@@H](O)CN1CCC(CNCC(=O)N2CCC2)CC1	69569176	YKULFRCQZISZSS-GFCCVEGCSA-N	269.389	-0.099	0	40	CBAB	
COC(=O)c1cnn(-c2ccc3nncn3n2)c1N	72206503	MYXQSEQQCRCAKX-UHFFFAOYSA-N	259.229	-0.321	0	40	CBAB	
CCS(=O)(=O)CC(=O)N[C@@H]1CCc2nccn2C1	75572948	MUSRQEFYHSIOHX-SECBINFHSA-N	271.342	-0.251	0	40	CBAB	
CCS(=O)(=O)CC(=O)N[C@H]1CCc2nccn2C1	75572949	MUSRQEFYHSIOHX-VIFPVBQESA-N	271.342	-0.251	0	40	CBAB	
O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@H]1C(=O)N1CCOCC1	100001844	FPLBPRMBENXSGL-QEYWKRMJSA-N	253.254	-0.501	0	40	CBAB	
CCOCCCNC(=O)CN(C)S(=O)(=O)CC	175713875	UFARYRSJBQKGSP-UHFFFAOYSA-N	266.363	-0.189	0	40	CBAB	
CCOC(=O)[C@@H]1CCN1CC[C@@H](N)C(=O)OCC	504652892	JWXDZGJCKKEQPZ-ZJUUUORDSA-N	258.318	-0.096	0	40	CBAB	in-vitro
Cn1cnc(N2CCC[C@@H](NS(C)(=O)=O)C2)cc1=O	656108248	WXSFKBSPTZWVMV-SECBINFHSA-N	286.357	-0.702	0	40	CBAB	
C=CC(=O)N1CCC(N=c2ccn(C)[nH]2)(C(=O)NC)CC1	2055771899	HIXSBMLVNXDENE-UHFFFAOYSA-N	291.355	-0.453	0	40	CBAB	
COC(=O)c1ccc(CNC(=O)Cn2cnnn2)cc1	3351663	WWFZMPSKMLACJZ-UHFFFAOYSA-N	275.268	-0.224	0	40	CBAB	
CCOC(=O)c1nnn(-c2nonc2N)c1CC	4343412	DJARTFOWJAPNSO-UHFFFAOYSA-N	252.234	-0.028	0	40	CBAB	
CSCC[C@@H](NS(=O)(=O)N(C)C)C(=O)O	20257712	QZOZGGFAVIYNML-ZCFIWIBFSA-N	256.349	-0.411	0	40	CBAB	
Cc1nnc2n(c1=O)NC(=O)/C(=C\N(C)C)S2	38700877	IORAFOCNDZLYIJ-GQCTYLIASA-N	253.287	-0.474	0	40	CBAB	
Cc1noc(C)c1CN1CCN(S(N)(=O)=O)CC1	42634008	JGZFKBHIGJJRIS-UHFFFAOYSA-N	274.346	-0.387	0	40	CBAB	
CC(=O)NCCN1C(=O)c2ccccc2S1(=O)=O	73799117	NXBPEKXCPVVNMG-UHFFFAOYSA-N	268.294	-0.033	0	40	CBAB	
CC(C)(C)OC(=O)NCC(=O)O[C@H]1CC(=O)NC1=O	100499106	UDFXSYDXTJTWLG-LURJTMIESA-N	272.257	-0.531	0	40	CBAB	
O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nn1cnnc1	102547359	XVIJYMNBPKWEBF-NXEZZACHSA-N	289.295	-0.311	0	40	CBAB	
O=C1CN([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CCN1	102616450	XIVNKBFDCTZCIM-NSHDSACASA-N	291.282	-0.111	0	40	CBAB	
Cn1cc([C@H](O)C(=O)/N=c2/sccn2C)cn1	252488897	JBHRTEGFNJARLU-HWFBOZJMSA-N	252.299	-0.019	0	40	CBAB	
Cc1cnc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)cn1	257289305	PYAQGWBECUQIDW-FBIMIBRVSA-N	251.286	-0.211	0	40	CBAB	
CN1CCN(Cc2cncn2C)C[C@@H](C(=O)N(C)C)C1	257342192	ZNMMKYGISQOBRG-LBPRGKRZSA-N	279.388	-0.128	0	40	CBAB	
COc1ccnc(N2CCN([C@H]3COC[C@@H]3O)CC2)n1	340288246	MHLBKELSCOVOIU-QWRGUYRKSA-N	280.328	-0.633	0	40	CBAB	
CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)C(C)C)C2	514289163	IWCMZRKJPJADCP-QWHCGFSZSA-N	295.383	-0.479	0	40	CBAB	biogenic,in-vitro
O=C(NCCn1nc(C2CC2)ccc1=O)c1nc[nH]n1	575620674	RZLDCMCCVLPNQY-UHFFFAOYSA-N	274.284	-0.331	0	40	CBAB	
CN(C)C(=O)CN1CC(F)(F)C[C@]2(CCNC2=O)C1	585093365	RNMWFKXUAZZTKV-LLVKDONJSA-N	275.299	-0.078	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CC(N3CCCC3)C2)cn1	1259823998	IBUGMXSEGBREPH-UHFFFAOYSA-N	270.358	-0.111	0	40	CBAB	
CS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2)C1	814292	SLUGSXADBCZRAB-UHFFFAOYSA-N	290.366	-0.090	0	40	CBAB	
OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	3898168	XHRJGHCQQPETRH-WDHZHIADSA-N	286.675	-0.909	0	40	CBAB	
Cc1ccc(NC[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	16293205	MCBMRIOXIOEJPX-UMSGYPCISA-N	253.298	-0.112	0	40	CBAB	
NC(=O)c1ccc2c(c1)nc1n2CCN(CCO)C1	20735720	YUZWOKSDDVVFMO-UHFFFAOYSA-N	260.297	-0.057	0	40	CBAB	
Cn1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)n1	27971113	DZTCDNYUFCYMJC-UHFFFAOYSA-N	263.257	-0.930	0	40	CBAB	
CC(=O)NCCNC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12	36644335	RISDCGYUEOYKDR-CABZTGNLSA-N	285.369	-0.307	0	40	CBAB	
CN1C[C@H](C(=O)N[C@]2(C(=O)O)CCSC2)CC1=O	43510189	NCGYDATZCMMOJO-RDDDGLTNSA-N	272.326	-0.459	0	40	CBAB	
C[C@@H](CNC(=O)NCCc1cnn(C)c1)N1CCOCC1	46261797	UTVZGXWQDLUSGJ-LBPRGKRZSA-N	295.387	-0.018	0	40	CBAB	
C[C@@]1(c2cccc(S(N)(=O)=O)c2)NC(=O)NC1=O	57218504	HLARBKYKVSVLBB-JTQLQIEISA-N	269.282	-0.611	0	40	CBAB	in-vitro
COCCN(CC(C)C)C(=O)CNC(=O)CNC(C)=O	66314402	ZEYANSXGXUVSEU-UHFFFAOYSA-N	287.360	-0.630	0	40	CBAB	
Cn1c(=O)[nH]cc(C(=O)NCc2nc3ccccc3[nH]2)c1=O	70631632	COQHFZWPGGFPTF-UHFFFAOYSA-N	299.290	-0.120	0	40	CBAB	
CN(C)c1ccnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1	72385111	HTESJIBYWLODOJ-VIFPVBQESA-N	286.357	-0.125	0	40	CBAB	
C[C@H](C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1cnccn1	75093367	GBSHIYNZBSSLGW-NXEZZACHSA-N	299.352	-0.066	0	40	CBAB	
CCn1cnc(S(=O)(=O)N2CC[C@H](C(=O)O)C2)c1	92890150	QOSNGCOQRURSHO-QMMMGPOBSA-N	273.314	-0.002	0	40	CBAB	
O=C(N[C@@H]1CN(CC2CCOCC2)C[C@H]1O)c1cc[nH]n1	257223186	DWHLPAGEMCUHEO-CHWSQXEVSA-N	294.355	-0.389	0	40	CBAB	
CN(C)C(=O)[C@H]1CN(CCO)CCN(C2CCOCC2)C1	257339818	ZDIZPALEDOPGKW-ZDUSSCGKSA-N	299.415	-0.520	0	40	CBAB	
CN(C)S(=O)(=O)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1	1251069723	IOLYAYLGTCUPNQ-GHMZBOCLSA-N	297.384	-0.349	0	40	CBAB	
O=C(O)COC(=O)[C@H](Cc1ccsc1)NC(=O)CO	2060999691	HSULZHFONGSYOM-QMMMGPOBSA-N	287.293	-0.605	0	40	CBAB	
NC(=O)[C@H]1CCCN1C(=O)CN1CCCCCC1=O	3157789	TWHBVAPUYINHCN-SNVBAGLBSA-N	267.329	-0.135	0	40	CBAB	
CN1CCC(NC(=O)c2c(C(=O)O)cnn2C)CC1	12357937	BLIQIQSARAJHPA-UHFFFAOYSA-N	266.301	-0.058	0	40	CBAB	
CCOC(=O)Cc1nc2c(N)nc(N)nc2nc1O	17289762	WZVQQTNDUDCTQI-UHFFFAOYSA-N	264.245	-0.605	0	40	CBAB	in-vitro
O=C(NCCN1CCOCC1)c1nc2ncccn2n1	20614137	KDXGEBLBFRBVNA-UHFFFAOYSA-N	276.300	-0.814	0	40	CBAB	
CN1CC[C@@H](C(=O)N2CCC[C@H](C(N)=O)C2)CC1=O	44401579	XFFURLHSQSRWNI-ZJUUUORDSA-N	267.329	-0.421	0	40	CBAB	
CCOC[C@H](O)CN1CCN(C(=O)[C@@H]2CCOC2)CC1	69817655	DQKQLIDEQLFHNM-CHWSQXEVSA-N	286.372	-0.436	0	40	CBAB	
COCCOCC(=O)N[C@@H](C)C(=O)N1CCSCC1	71857471	DIICAKLFRMGUOX-JTQLQIEISA-N	290.385	-0.271	0	40	CBAB	
CN(C)C(=O)[C@@H]1C[C@@H]2CCN(S(C)(=O)=O)C[C@H]2O1	96042917	OBCRELCAVHYNAV-LPEHRKFASA-N	276.358	-0.486	0	40	CBAB	
COCCOC(=O)[C@H](C)Sc1n[nH]c(=O)[nH]c1=O	1747373	YWXRUXCDRLDWDG-YFKPBYRVSA-N	275.286	-0.872	0	40	CBAB	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O	2384984	MYVYPSWUSKCCHG-JQWIXIFHSA-N	291.307	-0.401	0	40	CBAB	endogenous,in-man
O=C(O)C[C@@H](NC[C@H](O)COc1ccccc1)C(=O)O	5604104	IYOBRPYAMVJOPX-GXSJLCMTSA-N	283.280	-0.056	0	40	CBAB	
O=S1(=O)C[C@@H](O)[C@H](NCCCn2ccnc2)C1	11906222	IBSIJXSBKYLPBD-NXEZZACHSA-N	259.331	-0.979	0	40	CBAB	
Cc1ccc(N(C[C@@H](O)[C@H](O)[C@@H](O)CO)N=O)cc1C	12652485	CFMVTIZLSNKVCX-AGIUHOORSA-N	284.312	-0.134	0	40	CBAB	
CCCOC[C@@H](O)CNCCNC[C@H](O)COCCC	22584251	WOWNKDYHQPHOAE-KBPBESRZSA-N	292.420	-0.259	0	40	CBAB	
CONC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1	30867049	MCQKSAJFLCFPKA-JTQLQIEISA-N	262.269	-0.216	0	40	CBAB	
C[C@@H]1CCCN(CCNS(=O)(=O)N2CCOCC2)C1	44937480	XZPJPAXYFWTUKI-GFCCVEGCSA-N	291.417	-0.115	0	40	CBAB	
CNC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)CN	72388578	LOBXDUNOCFLRRG-MRVPVSSYSA-N	251.290	-0.609	0	40	CBAB	
CS(=O)(=O)N1CC[C@H]2C[C@@H](C(=O)NC3CC3)O[C@@H]2C1	96066209	AAMBYMCUIQBXMV-INTQDDNPSA-N	288.369	-0.296	0	40	CBAB	
CC[C@@H](N)C(=O)N(C)CCCN1CCN(C)CC1	152874482	ZZTMQLPHHGQLQI-GFCCVEGCSA-N	256.394	-0.180	0	40	CBAB	
Cc1cnn(CC(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)c1	257223685	DYMMZVIOGPNDOC-CHWSQXEVSA-N	294.355	-0.905	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)Cn2nc(C)cc2C)CCN1C	257227215	FODVOTZCNXDTEV-GFCCVEGCSA-N	293.371	-0.611	0	40	CBAB	
COCCC(=O)N1CC[C@@](O)(CN2CCOCC2)C1	257231147	GFMNMEIIIJLCCB-CYBMUJFWSA-N	272.345	-0.682	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1cnc(C)cn1	257257642	KQMQUOAETOHQIS-NSHDSACASA-N	277.328	-0.713	0	40	CBAB	
C[C@H]1NC(=O)COC12CCN(C(=O)c1ncn(C)n1)CC2	1614928501	FGXGBLMJEQRPFN-SECBINFHSA-N	293.327	-0.675	0	40	CBAB	
O=C1NCCN1C(=O)N1CCN(c2ccccn2)C(=O)C1	1775974483	HMBUXUPXPQPXLC-UHFFFAOYSA-N	289.295	-0.125	0	40	CBAB	
O=C([C@H]1CN(Cc2nnco2)CCO1)N1CCSCC1	1888909706	NAXXSFDTRTWWDW-SNVBAGLBSA-N	298.368	-0.154	0	40	CBAB	
COc1ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1	2641146	VJAHSOIECXJUPQ-XCBNKYQSSA-N	289.309	-0.193	0	40	CBAB	in-vitro
CCCCNC(=O)[C@@H](CONC(=O)OC)NC(C)=O	5783660	OJHNRUOGFVXRKV-SECBINFHSA-N	275.305	-0.305	0	40	CBAB	
CCS(=O)(=O)N1CCN(CCC(=O)O)CC1	20183693	ONYUUILRIBAIRA-UHFFFAOYSA-N	250.320	-0.572	0	40	CBAB	
C[C@@H](Cc1ccco1)NC(=O)Cn1ccc(=O)n(C)c1=O	31142260	SFZMFMJIDOVRJF-JTQLQIEISA-N	291.307	-0.113	0	40	CBAB	
COC(=O)c1ccccc1NC(=O)CN1C(=O)CNC1=O	35151639	QBAQLPVDXLKIQD-UHFFFAOYSA-N	291.263	-0.037	0	40	CBAB	
Cc1cc(C(=O)NCCCN(C)S(C)(=O)=O)on1	36393325	CFWKJDCWHZEXEY-UHFFFAOYSA-N	275.330	-0.006	0	40	CBAB	
COc1ncccc1NC(=O)C(=O)N1CCC[C@@H]1C(N)=O	44901578	UUGSAXQETHYZKX-SECBINFHSA-N	292.295	-0.495	0	40	CBAB	
CC(=O)N1CCN(C(=O)[C@H](C)n2cncn2)CC1	45158909	STNXKRLNPPFOIV-VIFPVBQESA-N	251.290	-0.470	0	40	CBAB	
CCOC(=O)NCCNC(=O)NCCNC(=O)OCC	65590025	FGVRGVKQECUXGG-UHFFFAOYSA-N	290.320	-0.222	0	40	CBAB	
CC(C)NC(=O)N1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1	89885265	YXEJFXSWTBTWTB-UHFFFAOYSA-N	281.316	-0.421	0	40	CBAB	
COCCN1CCO[C@H]2CN(C(=O)c3ccn(C)n3)C[C@H]21	96246450	BPZTVUXFIAKNEM-OLZOCXBDSA-N	294.355	-0.408	0	40	CBAB	
CCS(=O)(=O)C[C@@]1(C2CC2)OC[C@H](CO)O1	96531912	KVCHUAUQXKEDSN-VHSXEESVSA-N	250.316	-0.065	0	40	CBAB	
CN1CCN(C(=O)c2cc(N3CCOCC3)on2)CC1	224078728	DCTKKZXLZPLNNR-UHFFFAOYSA-N	280.328	-0.101	0	40	CBAB	
Cc1ocnc1C(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257333468	YBRWOVBGEHBYTL-NQBHXWOUSA-N	295.339	-0.063	0	40	CBAB	
COc1ccc(Cn2cnc3c(nnn3C)c2=O)cn1	647136076	WWZJDUVRYXFDNU-UHFFFAOYSA-N	272.268	-0.023	0	40	CBAB	
COC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H]2OC(=O)O[C@H]12	4990810	PXCSPORSOOFMOA-YWIQKCBGSA-N	276.197	-0.039	0	40	CBAB	
NCCS(=O)(=O)N1CCC2(CC1)OCCO2	11584642	JCTGGCYNWBRLFB-UHFFFAOYSA-N	250.320	-0.886	0	40	CBAB	in-vitro
Cn1nnc2c(SCC(=O)N3CCOCC3)ncnc21	13531698	PEUQFQBOOGHUER-UHFFFAOYSA-N	294.340	-0.291	0	40	CBAB	
COc1cc2[nH]c3c(=O)n(N)c(=O)[nH]c3c2cc1OC	17042699	LRAYZAPUFXSNQX-UHFFFAOYSA-N	276.252	-0.098	0	40	CBAB	
O=C(Cn1nnc2ccccc21)NCCN1CCOCC1	32501756	IOFAAJUFJFODIF-UHFFFAOYSA-N	289.339	-0.120	0	40	CBAB	
O=C(NC1CCC(O)CC1)[C@@H]1CCS(=O)(=O)C1	35114818	WSLSZFYPXBDNPF-XNWIYYODSA-N	261.343	-0.159	0	40	CBAB	
CS(=O)(=O)N1CCCC[C@@H]1Cn1cc(C(N)=O)nn1	95619011	KSURKUNRLQJNSP-MRVPVSSYSA-N	287.345	-0.809	0	40	CBAB	
C[C@H]1CN(C)C[C@H]1NS(=O)(=O)N1CCO[C@H](C)C1	107142674	QDJRMAKKOVVYMV-HBNTYKKESA-N	277.390	-0.508	0	40	CBAB	
CNC(=O)[C@]1(C)CN(C(=O)Cc2c(C)n[nH]c2C)CCO1	257287802	PROCURMQEZHNCA-AWEZNQCLSA-N	294.355	-0.067	0	40	CBAB	
CN[C@@H]1CCC[C@@H](N2CCN(C(C)=O)CC2)[C@@H]1O	257298478	RLURFSQCLYLNLR-JHJVBQTASA-N	255.362	-0.348	0	40	CBAB	
Cc1ncncc1C(=O)N1[C@H](CN)CC[C@@H]1CC(N)=O	257305552	SQNAKEIPWAVNPC-ZJUUUORDSA-N	277.328	-0.408	0	40	CBAB	
O=C1CC[C@@H](c2nc(CNC(=O)c3cncnc3)no2)N1	1775964248	YVHSHNYTFYRADJ-QMMMGPOBSA-N	288.267	-0.259	0	40	CBAB	biogenic,in-vitro
N=c1[nH]c(=O)c2nn(-c3ccc(C(=O)O)cc3)nc2[nH]1	8580910	KSUYFZWDGGARJN-UHFFFAOYSA-N	272.224	-0.385	0	40	CBAB	
CNS(=O)(=O)c1ccc(C(=O)N2CCN(C)CC2)cc1	9751267	HEMJIZUAPSSXBS-UHFFFAOYSA-N	297.380	-0.018	0	40	CBAB	
Cn1cc(/C=C2\SC(N)=NC2=N)c(=O)n(C)c1=O	12907640	YYOQRUMQLSLHNC-UTCJRWHESA-N	265.298	-0.536	0	40	CBAB	
Cc1cc(O)n2nc(C(=O)N3CCOCC3)nc2n1	18221987	OZZGRUBOOAACAM-UHFFFAOYSA-N	263.257	-0.389	0	40	CBAB	
O=C(NCCN1CCNCC1)C(=O)Nc1ccc(O)cc1	36353226	YQNBUULNZNPKMT-UHFFFAOYSA-N	292.339	-0.648	0	40	CBAB	
CNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCO2	40461045	MMJSIHFLJOKZOX-UHFFFAOYSA-N	284.337	-0.012	0	40	CBAB	
NC(=O)c1ccc(CNS(=O)(=O)N2CCOCC2)cc1	40488224	HYKPMIHFZFUKGV-UHFFFAOYSA-N	299.352	-0.548	0	40	CBAB	
CCN(CC)C(=O)CN(C)S(=O)(=O)N1CCOCC1	40488225	ZYYSWTLSHDENRV-UHFFFAOYSA-N	293.389	-0.636	0	40	CBAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCc1ccco1	48286645	YWGZZVPRURQUIH-UHFFFAOYSA-N	263.253	-0.512	0	40	CBAB	
O=C1[C@@H]2C[C@H](O)CCN2C(=O)CN1CCc1ccccn1	65417578	JFBOIXODVGUSHW-OLZOCXBDSA-N	289.335	-0.182	0	40	CBAB	
COCCNC(=O)C(=O)NCC[C@H](O)C(C)(C)C	75157814	YSXJUOMCOOSQFA-VIFPVBQESA-N	260.334	-0.338	0	40	CBAB	
NC(=O)C(=CNC(=S)Nc1ccccc1)C(N)=O	102941481	MMZRAMCNUYJSPS-UHFFFAOYSA-N	264.310	-0.173	0	40	CBAB	
O=C1CC[C@H](C(=O)N2CC[C@@H](Oc3cccnn3)C2)N1	225408551	AKFLQDXZHQWCMV-NXEZZACHSA-N	276.296	-0.265	0	40	CBAB	
CN(C)C(=O)[C@H]1CN(C(=O)c2ccn(C)n2)CCN1C	257238434	HKZIIMRGGPHOKB-LLVKDONJSA-N	279.344	-0.736	0	40	CBAB	
CC(C)CN1C[C@@]23CNC[C@@H](C[C@@H]2S1(=O)=O)O3	306145119	ZYRZPYOPMNXMSU-VWYCJHECSA-N	260.359	-0.213	0	40	CBAB	
CC(=O)NCC(=O)N1CCC[C@@H](Oc2ccncn2)C1	575610587	WGILOXMXFNWLOP-LLVKDONJSA-N	278.312	-0.018	0	40	CBAB	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CCO)CC1	1857794509	RFVWEPVRFAKGLI-UHFFFAOYSA-N	294.373	-0.139	0	40	CBAB	
NC(=O)CC[C@@H](C(=O)O)N1C(=O)c2ccc(O)cc2C1=O	2036484	OMADFDXNAFQWOZ-VIFPVBQESA-N	292.247	-0.293	0	40	CBAB	
O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)NCc1ccco1	3339652	NASWTTNFLNRIST-UHFFFAOYSA-N	293.235	-0.871	0	40	CBAB	
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)C[C@H]2O)c(=S)[nH]1	4946066	HXXLXUUYARXUGG-UDJQAZALSA-N	283.313	-0.288	0	40	CBAB	
O=S1(=O)CC[C@@H](Nc2ncnc3[nH]ncc23)C1	11856471	XYRZEMLZNMCABI-ZCFIWIBFSA-N	253.287	-0.048	0	40	CBAB	
O=C(CNC[C@@H]1CCCO1)N[C@H]1CCS(=O)(=O)C1	36724830	UYGHIYQRLPKUBX-UWVGGRQHSA-N	276.358	-0.942	0	40	CBAB	
O=C([C@@H]1CSCN1)N1CC[C@H](N2CCOCC2)C1	62976768	YVGQVFCEXGPBCH-QWRGUYRKSA-N	271.386	-0.418	0	40	CBAB	
CC[C@H](CO)N1CCN([C@@H]2CCN(C)C2=O)CC1	72304947	UVYLPIVGHIVZSV-VXGBXAGGSA-N	255.362	-0.394	0	40	CBAB	
C[C@H](O)[C@H](NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)C(=O)O	253611155	CSKWDHJGNZIGSK-SWXZISNSSA-N	283.280	-0.541	0	40	CBAB	
O=C(O)CCC(=O)NC[C@]1(O)CCN(c2cnccn2)C1	257336853	YQHOEFWHADRKRS-CYBMUJFWSA-N	294.311	-0.601	0	40	CBAB	
CNC(=O)c1ccc(C(=O)N(C)[C@H](C)C(=O)O)cn1	263257259	FVDGFKWPWUWBAZ-SSDOTTSWSA-N	265.269	-0.014	0	40	CBAB	
CCn1cc(C(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2O)cn1	585286048	ICDMBMWDZVJOTK-UTUOFQBUSA-N	283.328	-0.250	0	40	CBAB	
CN1CCC(N2CC3(CN(C)C[C@@H]4COCCN43)C2)CC1	604381736	MGFUSZXSNGUTHE-OAHLLOKOSA-N	294.443	-0.219	0	40	CBAB	biogenic,in-vitro
c1nc(N2CCOCC2)nc(N2CCOCC2)n1	141002	HLAMCZOWCWTIBU-UHFFFAOYSA-N	251.290	-0.455	0	40	CBAB	
C[C@H]1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@@H](O)[C@@H](O)[C@H]1O	3999200	WOQRPBXJCRJRBC-FXFBJLSPSA-N	283.280	-0.376	0	40	CBAB	
O=S1(=O)C[C@H]2SC(=S)N(CCO)[C@@H]2C1	5613047	HJGKFUMCCBEDRM-PHDIDXHHSA-N	253.370	-0.522	0	40	CBAB	
CS(=O)(=O)CCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O	17021567	NXBQBKINRILDNX-KZVJFYERSA-N	273.310	-0.807	0	40	CBAB	
CCCn1nc(C(=O)N2CCNC(=O)C2)ccc1=O	23419005	INAFDSUZKUOFCU-UHFFFAOYSA-N	264.285	-0.775	0	40	CBAB	
Cn1cc[n+]2c1[C@](O)(C(F)(F)F)[C@H](C(=O)O)C2	25047470	ZEGWPIVYFNJMBS-XNCJUZBTSA-O	251.184	-0.223	0	40	CBAB	
Cn1cnc2c(N3CCOCC3)nc(NCCO)nc21	26533033	PSKNCXCYZSEPSG-UHFFFAOYSA-N	278.316	-0.396	0	40	CBAB	
CC(C)N(CC(=O)O)C(=O)CN1C(=O)CN(C)C1=O	37993787	CUBMAJMLKVUEPV-UHFFFAOYSA-N	271.273	-0.798	0	40	CBAB	
Cc1nnc(NC(=O)NC2CCN(CC(N)=O)CC2)s1	43408382	LAEGNIBOEUCULW-UHFFFAOYSA-N	298.372	-0.082	0	40	CBAB	
C[C@@](O)(CNC(=O)C(=O)Nc1ccon1)C1CC1	62021747	AOKGCRCZNBJOHI-LLVKDONJSA-N	253.258	-0.110	0	40	CBAB	
O=C(O)CCCN1CCCNCCNCCCNCC1	68604915	OLKZGLOYQZSXOH-UHFFFAOYSA-N	286.420	-0.284	0	40	CBAB	
O=C(CNc1c(N2CCOCC2)c(=O)c1=O)N1CCCC1	101663955	IYSGVAYHENCANL-UHFFFAOYSA-N	293.323	-0.847	0	40	CBAB	
O=C(CN1CCCCC1)N[C@@H]1CCC[C@@H](O)[C@@H]1O	257323335	WJTFRNWLOFVRIK-NQBHXWOUSA-N	256.346	-0.137	0	40	CBAB	
CN1N=C(C(=O)N2CC[C@](F)(C(=O)O)C2)CCC1=O	262719208	HODISTARJZJJAY-LLVKDONJSA-N	271.248	-0.380	0	40	CBAB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1O	5478045	HQQDXKDIQWQEPU-ISNNVVIFSA-N	289.287	-0.131	0	40	CBAB	
Cn1c(NCCCCCCN)nc2c1c(=O)[nH]c(=O)n2C	12657737	RZUSWLDYYSOKAA-UHFFFAOYSA-N	294.359	-0.109	0	40	CBAB	biogenic
O=C1CC[C@@H](N2C(=O)c3ccccc3[C@@H]2O)C(=O)N1	38351903	ZCJDRBLJNPFHHK-SKDRFNHKSA-N	260.249	-0.062	0	40	CBAB	
CCn1cnnc1CNC(=O)N1CCC(O)CC1	46965548	RNBYJIBEQBTOFH-UHFFFAOYSA-N	253.306	-0.036	0	40	CBAB	
COc1ncccc1NC(=O)CCNS(C)(=O)=O	49090562	RBWCLMBYDKWQDS-UHFFFAOYSA-N	273.314	-0.032	0	40	CBAB	
CC(C)NC(=O)CN(C)C(=O)C1=NN(C)C(=O)CC1	53176427	LKTFGPLZKUVZHT-UHFFFAOYSA-N	268.317	-0.422	0	40	CBAB	
COCCC(=O)N1CCC[C@@H](S(N)(=O)=O)C1	53732220	TZSFYUSWHRTACE-MRVPVSSYSA-N	250.320	-0.698	0	40	CBAB	
COC(=O)[C@@H](NC(=O)CN1C(=O)CN(C)C1=O)C(C)(C)C	75141422	GIXPJSWPDMZWKH-SNVBAGLBSA-N	299.327	-0.416	0	40	CBAB	
CNC(=O)CO[C@H]1CO[C@@]2(CCN(C(=O)COC)C2)C1	96072318	MBWBYZGPDOCXSD-MFKMUULPSA-N	286.328	-0.845	0	40	CBAB	
Cc1nc(CC(=O)N2CCN(C)C[C@@H](C(N)=O)C2)cs1	257206140	BCALEVHUQDETGG-SNVBAGLBSA-N	296.396	-0.130	0	40	CBAB	
CCS(=O)(=O)NC[C@]1(O)CCN(c2ccccn2)C1	257331005	XQZIFSNZQRMFGY-GFCCVEGCSA-N	285.369	-0.038	0	40	CBAB	
COCCN1CCOC[C@H]1c1[nH]ncc1S(C)(=O)=O	257331849	XUNIEZBONBVDHN-VIFPVBQESA-N	289.357	-0.167	0	40	CBAB	
CCS(=O)(=O)N1CCC[C@H](C(=O)NCCCO)C1	330517924	JGOORQGMCNGZIH-JTQLQIEISA-N	278.374	-0.453	0	40	CBAB	
Cc1cc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)no1	575423535	GGDDQRSQGQSOSG-BQBZGAKWSA-N	257.271	-0.322	0	40	CBAB	
CO[C@@H]1CNC[C@@H]1NC(=O)Cn1c(=O)oc2ccccc21	1548448184	SIAFEHICGPEBHP-JOYOIKCWSA-N	291.307	-0.303	0	40	CBAB	
COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCC2CC2)nn1	1549159264	ZQCWCMUYKUVUMV-YNEHKIRRSA-N	282.344	-0.448	0	40	CBAB	
CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)NC(=O)[C@H]12	257326	WVLMWQONYHDZJY-QRIDJOKKSA-N	295.247	-0.965	0	40	CBAB	
CC(C)n1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	405295	NKMRPUQMBOEXBC-UHFFFAOYSA-N	293.327	-0.159	0	40	CBAB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O	874515	LYBZUTGQYQWJQH-MUWHJKNJSA-N	277.273	-0.062	0	40	CBAB	
O=C(O)C[C@@H](C(=O)OC[C@H]1CCCO1)N1CCOCC1	2248071	LDZSYQOAPFHKLC-MNOVXSKESA-N	287.312	-0.116	0	40	CBAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@@H]1O	4514134	OFEZSBMBBKLLBJ-GOZTUDAPSA-N	251.246	-0.951	0	40	CBAB	biogenic,in-vitro
CNC(=O)NC(=O)COc1ccc(-n2cnnn2)cc1	7251317	XONMIVVFTMAJEW-UHFFFAOYSA-N	276.256	-0.503	0	40	CBAB	
C[S@](=O)CCNC(=O)c1cnc2ccccn2c1=O	19573840	GIKWQPVJRYQEOP-LJQANCHMSA-N	279.321	-0.197	0	40	CBAB	
CCOC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2nc1N	22225404	DMFZXUZDYDLWJY-UHFFFAOYSA-N	278.268	-0.609	0	40	CBAB	
CCN(C(=O)CN1CCNC(=O)[C@@H]1CC(=O)OC)C1CC1	30921746	LIJFZSRJGFXUKY-NSHDSACASA-N	297.355	-0.639	0	40	CBAB	
CN(C)C(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1C	32508597	OROFXOMGBAJCDB-SFYZADRCSA-N	291.398	-0.725	0	40	CBAB	
CNS(=O)(=O)c1ccc(C(=O)NCCOC)o1	32633258	XFHZMWUYHBBSDB-UHFFFAOYSA-N	262.287	-0.436	0	40	CBAB	
O=C1NC2(CCNCC2)c2nnnn2-c2ccccc21	35615804	FHSKAXRKCZMGBX-UHFFFAOYSA-N	270.296	-0.016	0	40	CBAB	
CC(C)C[C@@]1(C)NC(=O)N(CCC(=O)NC(N)=O)C1=O	49422677	HEEXOKDCWZHQFW-GFCCVEGCSA-N	284.316	-0.072	0	40	CBAB	
C[C@](O)(CNC(=O)C(=O)Nc1ccon1)C1CC1	62021748	AOKGCRCZNBJOHI-NSHDSACASA-N	253.258	-0.110	0	40	CBAB	
CN(C)C[C@H]1CN(CCS(C)(=O)=O)CCO1	69696589	QDSQBBDMOHKYKB-JTQLQIEISA-N	250.364	-0.707	0	40	CBAB	
CCOC(=O)C1=NN[C@@H]2C(C(=O)O)=CC(Cl)=NN12	95803964	ZJEMNGROMIHDKU-LURJTMIESA-N	272.648	-0.329	0	40	CBAB	
COC[C@@H]1CN(S(=O)(=O)N(C)C)Cc2ncn(C)c21	96044792	JURWRATWDOVJKV-VIFPVBQESA-N	288.373	-0.228	0	40	CBAB	
CS(=O)(=O)CCn1nnnc1CN1CCCC1	217756500	JIWGTEXCPULSDM-UHFFFAOYSA-N	259.335	-0.687	0	40	CBAB	
CN(C)S(=O)(=O)N1C[C@@H]2CN(C3CC3)C[C@@H]2C1	585383528	JZKMMAZXWKYNHW-AOOOYVTPSA-N	259.375	-0.181	0	40	CBAB	
COCCN1CCO[C@H]2CCN(C(=O)C3CC(O)C3)C[C@@H]21	1565553270	QVDGKAQZCWZYCB-HOAMVYINSA-N	298.383	-0.295	0	40	CBAB	
O=C(O)COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CO	2060996975	OHPDQRVMTYAWFP-JTQLQIEISA-N	299.254	-0.527	0	40	CBAB	
NC(=O)c1ccc[n+](CC[n+]2cccc(C(N)=O)c2)c1	1691174	YGOBXPGLCYMXSE-UHFFFAOYSA-P	272.308	-0.840	0	40	CBAB	
CCNc1nc(NC(C)C)nc(N[C@H](N)NOC)n1	4866956	CXGUWRWGRWRCKK-ZETCQYMHSA-N	270.341	-0.071	0	40	CBAB	
Cn1cnc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=S	4919375	KAFKQYRSRIAGNP-LJHRJBCISA-N	298.324	-0.889	0	40	CBAB	
CO[C@@H]1OC[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4946086	ZLVZLOLSENVJJX-DDHJBXDOSA-N	289.284	-0.643	0	40	CBAB	
CC1(C)O[C@@H]2[C@H](O[C@@H](CO)[C@H]2NC(=O)C(F)(F)F)O1	4983964	KQVNKVHOTHUJCR-BNHYGAARSA-N	285.218	-0.098	0	40	CBAB	
C[C@H](O)CN[C@@H](CC(=O)Nc1cccnc1)C(=O)O	5258855	SCDOHQSACGPAKR-WPRPVWTQSA-N	267.285	-0.166	0	40	CBAB	
COc1ccn([C@@H]2OC(=O)C(C)(C)C2=O)c(=O)n1	5706646	FKVLZUQRQQCLOA-MRVPVSSYSA-N	252.226	-0.097	0	40	CBAB	
NC(=O)C(NC(=O)c1ccc2ccccc2c1)C(N)=O	12729222	XIHSHZKITAYRLH-UHFFFAOYSA-N	271.276	-0.091	0	40	CBAB	
CNC(=O)[C@]1(C)CN(Cc2cnc(N(C)C)nc2)CCO1	19746861	RCAQIVNCIVDHCY-AWEZNQCLSA-N	293.371	-0.121	0	40	CBAB	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H]2CC[C@@H]1N2C	33838221	GFZRMTCBJHINDD-SPJNRGJMSA-N	255.270	-0.390	0	40	CBAB	in-vitro
C[C@@H]1COCCN1C(=O)CCNS(C)(=O)=O	44916767	OZZYSZIVKPQGSB-MRVPVSSYSA-N	250.320	-0.827	0	40	CBAB	
CCNC(=O)c1cn(CC2(O)CCNCC2)nn1	96530294	AOHTYLDJLODDMX-UHFFFAOYSA-N	253.306	-0.858	0	40	CBAB	
Cc1ccc(NCC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO)cc1	100730548	UGWBOGBIRYZHIX-UPJWGTAASA-N	269.297	-0.949	0	40	CBAB	
O=C(c1ccccn1)N1CC(N2C(=O)COC2=O)C1	225695654	NZJGXFWCYJKSKX-UHFFFAOYSA-N	261.237	-0.115	0	40	CBAB	
CC(C)(C)c1nnc(N2CCC[C@H]2C(=O)O)n(N)c1=O	226820826	YAWKSHPWEFFVKB-ZETCQYMHSA-N	281.316	-0.297	0	40	CBAB	
Cc1ncsc1C(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257207117	BGLBQLRQPMHRFJ-GHMZBOCLSA-N	297.380	-0.031	0	40	CBAB	
CN1CCN(C(=O)Cc2ccccc2F)C[C@@H]1C(N)=O	257274824	NMUIBVWLCHSNNL-GFCCVEGCSA-N	279.315	-0.004	0	40	CBAB	
CC(C)C(=O)N1C[C@@H]2OCCS(=O)(=O)N(C)[C@@H]2C1	1534640197	SCQJDKSHUMSXAS-ZJUUUORDSA-N	276.358	-0.486	0	40	CBAB	
CN1CC[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]2C1=O	1565542324	LJPBKGIZTQSUMD-DTWKUNHWSA-N	263.301	-0.635	0	40	CBAB	
CC1(C)C[C@H](C(=O)N[C@@H](CO)[C@@H](O)CO)C(C)(C)N1O	31291756	AMPRMQJPOQBXQE-UTLUCORTSA-N	290.360	-0.915	0	40	CBAB	in-man
O=CN1CCN(C[C@H](O)CN2CCCCC2)CC1	31638467	GAUYDPLFKRENDX-CYBMUJFWSA-N	255.362	-0.393	0	40	CBAB	in-vitro
COC(=O)[C@H](CO)NC(=O)c1cnn2c(C)cc(C)nc12	36816685	ADCMYPLPXZPJGV-JTQLQIEISA-N	292.295	-0.390	0	40	CBAB	
O=C(O)CNC(=O)c1ccc2c(c1)NC(=O)CO2	37433509	GHFNQSQPHGXJMA-UHFFFAOYSA-N	250.210	-0.168	0	40	CBAB	
CN(CC(=O)NC[C@H]1CCN(C2CC2)C1)S(C)(=O)=O	58367298	DSBASCKMKPPWJJ-SNVBAGLBSA-N	289.401	-0.522	0	40	CBAB	
C[C@@H](C(=O)N1CCOC[C@H]1C(=O)O)n1cncn1	88375420	IDHPRKJFHGGJEN-YUMQZZPRSA-N	254.246	-0.849	0	40	CBAB	
C[C@@H]1CN(C)CCN1C(=O)c1ccc(C(N)=O)nc1	89938565	LJILFSRMBXXQGN-SECBINFHSA-N	262.313	-0.043	0	40	CBAB	
CN1C[C@@H](C(=O)N2CCO[C@H](CC(=O)O)C2)CC1=O	91293474	JJDAPWWXULEUGL-DTWKUNHWSA-N	270.285	-0.833	0	40	CBAB	
CCS(=O)(=O)N1CCN([C@@H](C)COC)CC1	96421239	DHZHTGPUGJROPO-JTQLQIEISA-N	250.364	-0.011	0	40	CBAB	
CCOC(=O)C1=C[C@H](C(=O)SC)C(=O)NC1=O	103526696	DWWHXPFFQQQVEF-LURJTMIESA-N	257.267	-0.362	0	40	CBAB	
O=S(=O)(c1cccnc1)N1CC(n2ccnn2)C1	225693934	KBSHBGSMJICIFG-UHFFFAOYSA-N	265.298	-0.081	0	40	CBAB	
CC[C@@H](C)C[C@H](NC(=O)CO)C(=O)OCC(=O)O	2060999734	TXJMPGLKWSGTRY-SFYZADRCSA-N	261.274	-0.473	0	40	CBAB	
COCCNC(=O)C(=O)N[C@H]1C(=O)N(C)c2ccccc21	9305265	FSCXRMLLBYFFFH-LLVKDONJSA-N	291.307	-0.417	0	40	CBAB	
COCCn1nc(C(=O)N[C@@H](C)COC)ccc1=O	40467818	NTIOSNMUDINWPO-VIFPVBQESA-N	269.301	-0.346	0	40	CBAB	
Cc1nc2ncnc(N3CCN(S(C)(=O)=O)CC3)c2[nH]1	41121223	GBHMRCXESHANRZ-UHFFFAOYSA-N	296.356	-0.257	0	40	CBAB	
C[C@H]1C[C@H](C)CN(CCNC(=O)Cn2cnnn2)C1	46883602	NKRIDUJYSXDZKK-QWRGUYRKSA-N	266.349	-0.233	0	40	CBAB	
Cc1nn(C)c(Cl)c1C(=O)N1CCNC(=O)C1	48422149	AECWCQDOFDBYRV-UHFFFAOYSA-N	256.693	-0.046	0	40	CBAB	
CC(C)[C@H](NS(=O)(=O)c1cn(C)cn1)C(=O)O	52096054	DTMPXSUVJDVFSW-QMMMGPOBSA-N	261.303	-0.192	0	40	CBAB	
C[C@H](C(=O)O)N(C)C(=O)CN1C(=O)NC(C)(C)C1=O	54052005	ZRCMUCLASQZTTJ-ZCFIWIBFSA-N	271.273	-0.752	0	40	CBAB	
CN(C)S(=O)(=O)NCCCOC[C@@H]1CCCO1	65539508	YMHIXBZEBVWDIE-JTQLQIEISA-N	266.363	-0.032	0	40	CBAB	
Cc1nc([C@@H]2CCN2S(C)(=O)=O)cc(N2CC(O)C2)n1	72387673	OFMMYSVZLSBGKX-NSHDSACASA-N	298.368	-0.328	0	40	CBAB	
Cc1n[nH]c([C@H]2CN(C(=O)[C@H](C)n3cncn3)CCO2)n1	78888728	LSNNKQSUZVNXOX-WCBMZHEXSA-N	291.315	-0.134	0	40	CBAB	
Cc1cc(C)n(CC(=O)N2CCOC[C@@H]2C(=O)O)n1	88373688	NFCGYGFNNPVERP-SNVBAGLBSA-N	267.285	-0.188	0	40	CBAB	
CNC(=O)C1(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)CC1	89385816	NKURBJMRUOWXHT-VXGBXAGGSA-N	295.383	-0.430	0	40	CBAB	
CC1(C)C(=O)NCCN1C(=O)c1csc(CCN)n1	90954553	UEWMTEYTZZMEIM-UHFFFAOYSA-N	282.369	-0.005	0	40	CBAB	
O=C(O)C[C@H]1CN(C(=O)CN2CSCC2=O)CCO1	91292439	IVJPSQVNJSTBKD-QMMMGPOBSA-N	288.325	-0.779	0	40	CBAB	
CC[C@H](O)CN1CCC[C@H](S(=O)(=O)NC)C1	95415737	UYLFWYCBLFVKIA-UWVGGRQHSA-N	250.364	-0.229	0	40	CBAB	
O=C1CN(Cc2ccccc2)C2(CN1)CS(=O)(=O)C2	306145694	NVFLZFLBUHCBDZ-UHFFFAOYSA-N	280.349	-0.214	0	40	CBAB	
Cn1cc(C(=O)NCCn2ccnc2-c2cnccn2)nn1	575609140	JOLNTVUMQXUOST-UHFFFAOYSA-N	298.310	-0.101	0	40	CBAB	
O=C1NC(=O)/C(=C/N2CCN(CCO)CC2)S1	584906290	UNJBMKGEZKILPT-FPLPWBNLSA-N	257.315	-0.579	0	40	CBAB	
CN(C)C[P@](=O)(O)C[C@@H](CC(=O)O)C(=O)O	20264671	GNRDXEFFZNXAFL-ZCFIWIBFSA-N	253.191	-0.049	0	40	CBAB	
O=S1(=O)C[C@@H](N2CCOCC2)[C@@H](N2CCCCC2)C1	22870063	NCOYNTRWSWWXTL-QWHCGFSZSA-N	288.413	-0.030	0	40	CBAB	
CCN1CCC[C@@H]1CNC(=O)C1=NNC(=O)CC1	35149893	QGJFKGDHPVSHEA-SECBINFHSA-N	252.318	-0.147	0	40	CBAB	
CC(=O)NCCNC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12	36644337	RISDCGYUEOYKDR-JOYOIKCWSA-N	285.369	-0.307	0	40	CBAB	
CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1CCS(=O)(=O)C1	48301533	GUAKJKCLSZNALJ-NXEZZACHSA-N	290.385	-0.302	0	40	CBAB	
CNC(=O)C1CCN([C@@H](C)C(=O)NC(N)=O)CC1	58343710	CAKUGRXBMVSUSV-ZETCQYMHSA-N	256.306	-0.972	0	40	CBAB	
C[C@H](Cn1cccn1)NCC(=O)N[C@H]1CCCCNC1=O	69377735	OEBFILXHONIOBT-NEPJUHHUSA-N	293.371	-0.354	0	40	CBAB	
C[C@H](NCCN1C(=O)CNC1=O)[C@H](C)n1cccn1	69631961	FIGOKINYWYPHSP-UWVGGRQHSA-N	265.317	-0.026	0	40	CBAB	
O=C(Nc1ncccn1)N[C@@H]1CCS(=O)(=O)C1	74753326	PMAZYKRXTORKDK-SSDOTTSWSA-N	256.287	-0.215	0	40	CBAB	
C[C@H](O)CN1CCN(C(=O)CN2CCCCCC2=O)CC1	75602829	CSNPAIQRDKKBJN-ZDUSSCGKSA-N	297.399	-0.086	0	40	CBAB	
O=C(CN1CCN(C[C@@H](O)C2CC2)CC1)NC1CC1	85436853	FHKOWRBXAAPQNY-CYBMUJFWSA-N	267.373	-0.347	0	40	CBAB	
O=C1CN(C(=O)c2ccccn2)CCN1C[C@@H]1CO1	95097852	KTKFNNOBQRPEQO-SNVBAGLBSA-N	261.281	-0.235	0	40	CBAB	
COCCNC(=O)C[C@H]1N[C@H]2CCCC[C@@H]2NC1=O	95117686	WUYOPHOHVBKNHH-GARJFASQSA-N	269.345	-0.462	0	40	CBAB	
CC(=O)O[C@H]1[C@H]2CO[C@@H](O2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	100089953	BAKQMOSGYGQJOJ-ROHXPCBUSA-N	288.252	-0.463	0	40	CBAB	
Cn1cc(C(=O)N2C[C@H](O)[C@]3(CCCO3)C2)cn1	257223434	DXIRTSGZZBOUAQ-JQWIXIFHSA-N	251.286	-0.214	0	40	CBAB	
CO[C@@H]1CCC[C@@H](NC(=O)/C=C/CN2CCOCC2)[C@H]1O	585290941	JCQMBTVZXWHNAT-PDXJTRCTSA-N	298.383	-0.081	0	40	CBAB	
CC(C)CCN[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CO)nn1	1549160511	FVVAUORHCXXDIJ-YNEHKIRRSA-N	284.360	-0.466	0	40	CBAB	
Cc1cnc(N2CCO[C@H](C(=O)N3CCOCC3)C2)nc1	1888850363	VZSAKKFJYFQWCU-LBPRGKRZSA-N	292.339	-0.151	0	40	CBAB	
O=C([C@@H]1CN(Cc2cocn2)CCO1)N1CCOCC1	1889108417	CNMSPBWRQLUFJK-LBPRGKRZSA-N	281.312	-0.266	0	40	CBAB	
CC1=CC(=C2C(=O)NC(=O)NC2=O)C=C(C)N1CCO	4192749	MQBNKEARFMCIQU-UHFFFAOYSA-N	277.280	-0.236	0	40	CBAB	
CC1(C)C(C(=O)O)(C(=O)O)CC1(C(=O)O)C(=O)O	5302538	QSQXPNDFGBXEFN-UHFFFAOYSA-N	260.198	-0.273	0	40	CBAB	
C[C@H]1CN(S(C)(=O)=O)[C@H](C)CN1S(C)(=O)=O	16991842	QANUXDWPXCLSQB-OCAPTIKFSA-N	270.376	-0.700	0	40	CBAB	
Cn1cc(S(=O)(=O)NCCCN2CCCC2=O)cn1	40528093	BJAXAZQJMIBNMB-UHFFFAOYSA-N	286.357	-0.289	0	40	CBAB	
C[C@H](CNC(=O)CN(C)S(C)(=O)=O)N1CCCC1	42506341	FUASECKSEBAVJD-SNVBAGLBSA-N	277.390	-0.522	0	40	CBAB	
CN(C(=O)NC[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	42864273	FSWFMSBGJIIFMV-UWVGGRQHSA-N	276.358	-0.006	0	40	CBAB	
C[C@@H]1CN(C(=O)CCNS(C)(=O)=O)[C@H](C)CO1	44916524	ONHVKPDDKDLMBJ-RKDXNWHRSA-N	264.347	-0.439	0	40	CBAB	
CN1C[C@H](C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1=O	46198602	MQULVRZNLPNXIU-DTWKUNHWSA-N	274.342	-0.984	0	40	CBAB	
CC[C@H](C)NC(=O)CN1CCN([C@H](C)C(=O)O)CC1	51659448	MYLRDEWZDCUIEC-WDEREUQCSA-N	271.361	-0.008	0	40	CBAB	
COC[C@H](C)N1CCN([C@H](C)C(=O)N2CCOCC2)CC1	72304889	ONUZRGLPXCJVBY-UONOGXRCSA-N	299.415	-0.114	0	40	CBAB	
N[C@@H]1CCc2ccc(S(=O)(=O)NCCO)cc21	72343498	MURXBDHBEZTFOD-LLVKDONJSA-N	256.327	-0.097	0	40	CBAB	
CNC(=O)[C@@H](C)Oc1ccc(S(N)(=O)=O)cc1	105867125	FZYKSBWMFARWLY-SSDOTTSWSA-N	258.299	-0.153	0	40	CBAB	
CCOC(=O)c1c[nH]c2nc(COC)nn2c1=N	105892302	ZNTCCKSACFLXPX-UHFFFAOYSA-N	251.246	-0.140	0	40	CBAB	
COCC(=O)N1CCN2[C@H](CN(C)CC2(C)C)C1	253397845	GDBBYLUQXBIAKN-LLVKDONJSA-N	255.362	-0.130	0	40	CBAB	biogenic,in-vitro
CC(C)[C@@H](Cn1ccnn1)NC(=O)c1ccc(=O)n(C)n1	575608731	OSRIGGGFQAJARQ-LLVKDONJSA-N	290.327	-0.174	0	40	CBAB	
O=C(NC1CCOCC1)N1CC(CN2C(=O)COC2=O)C1	575615765	HRHBMPVNXOUPHU-UHFFFAOYSA-N	297.311	-0.214	0	40	CBAB	
Cn1c(=O)ccn([C@@H]2CCCN([C@@H]3CCNC3=O)C2)c1=O	1848781969	FGRFMGJEVGTQGG-GHMZBOCLSA-N	292.339	-0.928	0	40	CBAB	
CCCCCC1C2C(=O)NC(=O)C1C(=O)NC2=O	1624728	DODAXCAKNXTCLD-UHFFFAOYSA-N	252.270	-0.272	0	40	CBAB	
O=C(O)Cc1csc(NC(=O)[C@@H]2CCC(=O)N2)n1	11920155	FPKWJFFHDROLCN-LURJTMIESA-N	269.282	-0.013	0	40	CBAB	
O=C1NC(=O)C2(CCN(C(=O)c3cccnc3)CC2)N1	29656220	YDLAIERBWIYFRF-UHFFFAOYSA-N	274.280	-0.104	0	40	CBAB	
CC(C)CCNC(=O)Cn1nc(-n2cncn2)ccc1=O	40119267	PYGRBUMOASHEGB-UHFFFAOYSA-N	290.327	-0.014	0	40	CBAB	
C[C@H]1CN(CC(=O)N[C@@H]2CCCCNC2=O)CCO1	40513635	DSTPONJALFRWSI-WDEREUQCSA-N	269.345	-0.508	0	40	CBAB	
CN(Cc1cnn(C)c1)C(=O)N[C@H]1CCS(=O)(=O)C1	44891127	UTXYCETWTHIIMT-JTQLQIEISA-N	286.357	-0.251	0	40	CBAB	
CCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1	52096155	ZETJBFIRFAXACT-UHFFFAOYSA-N	261.303	-0.095	0	40	CBAB	
COCCNC(=O)C[C@@H]1SC2=NCCN2C1=O	61718979	HUXYVCDZYLPCQK-ZETCQYMHSA-N	257.315	-0.547	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)C2(C(=O)NC)CCC2)CC1	69920770	UVCQGKNCVBXSMJ-GFCCVEGCSA-N	297.399	-0.182	0	40	CBAB	
CCS(=O)(=O)N1CC[C@@](O)(CN2CCOCC2)C1	205686086	NRDGEKKWSIPLAP-LLVKDONJSA-N	278.374	-0.895	0	40	CBAB	
O=CN[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1	217403192	NACKGVBCWGRRCO-RYUDHWBXSA-N	268.338	-0.312	0	40	CBAB	
Cn1cc(C(=O)NCc2c3c(nn2C)CCC3)nn1	225817628	UOCDHOBBDPPAAH-UHFFFAOYSA-N	260.301	-0.033	0	40	CBAB	
CCc1cnc(N2CC[C@]3(C2)NC(=O)NC3=O)nc1	1888844112	ZDTYEYJRYIJKLM-GFCCVEGCSA-N	261.285	-0.173	0	40	CBAB	
COCCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCC(C)C	10128446	RAWRJYFYFPBCLI-MNOVXSKESA-N	288.344	-0.023	0	40	CBAB	
C[C@H]1CN(c2nn(C)c(=O)n(C)c2=O)C[C@@H](C)O1	13098271	RHIJQPGTCLTPMQ-OCAPTIKFSA-N	254.290	-0.907	0	40	CBAB	
O=C([C@H]1C[C@@H](O)CN1)N1CCN(c2nccs2)CC1	20434205	XSFHBXBIESIRBS-NXEZZACHSA-N	282.369	-0.486	0	40	CBAB	
C[C@@H]1CCCN(S(=O)(=O)N2CCNC(=O)C2)C1	28083223	MNVGDCHICKVBHQ-SECBINFHSA-N	261.347	-0.605	0	40	CBAB	
C[C@@H]1CN(C(=O)CCNS(C)(=O)=O)C[C@@H](C)O1	44916025	IBNWCQMXVNFVJR-RKDXNWHRSA-N	264.347	-0.439	0	40	CBAB	
COCCN1CCCN(C(=O)C2=NN(C)C(=O)CC2)CC1	48427764	UAEKVTCFZZZFPC-UHFFFAOYSA-N	296.371	-0.225	0	40	CBAB	
Cc1nnc2n1C[C@H](NC(=O)CN1CCCC1=O)CC2	65541683	LEAVLRFAFLYUHA-SNVBAGLBSA-N	277.328	-0.360	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)OC[C@H]2CCCCO2)c1=O	84303360	DLXVLFTYTCDYIV-SNVBAGLBSA-N	282.296	-0.341	0	40	CBAB	
CN(C)C(=O)N1CC[C@H]2[C@H]1CCN2S(C)(=O)=O	96055814	XJTOFWFYDPEOPO-BDAKNGLRSA-N	261.347	-0.224	0	40	CBAB	
CCN1CC2(C1)CN(C(=O)C(C)C)C[C@@H]1C[C@@H](O)CN12	514289219	JTTGKFDNUCOREK-QWHCGFSZSA-N	281.400	-0.006	0	40	CBAB	biogenic,in-vitro
CO[C@@H](C)CS(=O)(=O)N1CCN(c2nc[nH]n2)CC1	907340076	PLTHCTSQCDWCNW-VIFPVBQESA-N	289.361	-0.709	0	40	CBAB	
CC(=O)N[C@@H]1CN(c2ncnc3[nH]cnc23)C[C@H]1O	1040892837	LFSNTHGVPJYHBP-HTQZYQBOSA-N	262.273	-0.962	0	40	CBAB	
C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	135734	XGYIMTFOTBMPFP-DEGSGYPDSA-N	251.246	-0.952	0	40	CBAB	biogenic,in-vitro
CC1=CC[C@H](NC(=O)NC(CO)(CO)CO)CC1	3047988	SVAALCFYDNZZEX-JTQLQIEISA-N	258.318	-0.500	0	40	CBAB	
N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	4534012	YZQCXOFQZKCETR-ZJUUUORDSA-N	280.280	-0.400	0	40	CBAB	endogenous,in-man
C[C@@H]1CN(S(=O)(=O)N2CCNCC2)C[C@@H](C)O1	13013721	UKZQHJCAHARRPC-NXEZZACHSA-N	263.363	-0.754	0	40	CBAB	in-vitro
CN(C)CCOC(=S)NC[C@@H]1CCS(=O)(=O)C1	40168389	VZGAELFAAIHPEF-VIFPVBQESA-N	280.415	-0.126	0	40	CBAB	
CCOC(=O)CN(C)C(=O)c1ccc(=O)n(C)n1	42694639	QLMOAMFICQWEPA-UHFFFAOYSA-N	253.258	-0.585	0	40	CBAB	
CCCCN1C(=O)C(=O)N(CC(=O)N[C@H](C)COC)C1=O	44865576	MUPFNNOXROMEKN-SECBINFHSA-N	299.327	-0.272	0	40	CBAB	
C[C@H]1CN(C(=O)[C@H]2CCCN2S(C)(=O)=O)CCO1	44893927	OPJUIJNNNLWMGB-VHSXEESVSA-N	276.358	-0.342	0	40	CBAB	
Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H]1CCNC1	50252919	YPKRUAFYEIMRMG-SECBINFHSA-N	258.347	-0.323	0	40	CBAB	
CCNC(=O)CN(CC)S(=O)(=O)C[C@@H]1CCCO1	69598514	NDYYRDLKBBZMRH-JTQLQIEISA-N	278.374	-0.047	0	40	CBAB	
COCCCNC(=O)CN1CCN(C[C@@H](C)O)[C@@H](C)C1	71877532	VRTIVNOLVMAHAE-QWHCGFSZSA-N	287.404	-0.474	0	40	CBAB	
C[C@@]1(C(=O)O)CCCN1C(=O)CN1CSCC1=O	79479173	ICERXQNYKADAHJ-NSHDSACASA-N	272.326	-0.015	0	40	CBAB	
O=C1CC[C@@H](NC(=O)COc2ccccc2)C(=O)N1	82260949	MNWUUCXDHAHXNK-SNVBAGLBSA-N	262.265	-0.013	0	40	CBAB	
CCS(=O)(=O)N1C[C@H]2CN(C(=O)CN(C)C)C[C@@H]2C1	96080800	GKTHWSNPWFEDFR-GHMZBOCLSA-N	289.401	-0.712	0	40	CBAB	
C[S@](=O)(=S)OCCO[S@](C)(=O)=S	114100133	ZPYJHBMMQRTJNL-TXEJJXNPSA-N	250.388	-0.398	0	40	CBAB	
O=C1CO[C@@H]2CCN(C(=O)c3cc[nH]n3)C[C@@H]2N1	257261734	LIOVSROYXBCOLF-DTWKUNHWSA-N	250.258	-0.861	0	40	CBAB	
NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)c1ncc[nH]1	257331750	XUCKJTHLWZADOS-SFYZADRCSA-N	251.290	-0.783	0	40	CBAB	
CN(C)c1nc(N(C)C)nc(N2CCOCC2)n1	1427972	ZESWVANGKAFGLW-UHFFFAOYSA-N	252.322	-0.160	0	40	CBAB	
C[C@@H]1C[C@@H]1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	3285310	JCOWOUXBDIJURD-RQJHMYQMSA-N	295.295	-0.952	0	40	CBAB	
NS(=O)(=O)c1ccc(NC(=S)Nn2cnnc2)cc1	6970795	WKFOQQPSFNDPFF-UHFFFAOYSA-N	298.353	-0.134	0	40	CBAB	
Cc1cc(NC(=O)C(=O)N2CCC(O)CC2)no1	9341013	UOKZOTIUJUVVEQ-UHFFFAOYSA-N	253.258	-0.095	0	40	CBAB	
O=C(NCCOCCO)c1c(O)nc2sccn2c1=O	16689991	ILMDQJZDYBVDFT-UHFFFAOYSA-N	299.308	-0.800	0	40	CBAB	
C[C@H](NCCn1cccn1)C(=O)N1CCOCC1	42540856	NZOKOZOBOFOETQ-NSHDSACASA-N	252.318	-0.280	0	40	CBAB	
O=C1OCC[C@H]1N1CCO[C@@H](Cn2cccn2)C1	69414696	OSDUCCICPBBDFQ-GHMZBOCLSA-N	251.286	-0.101	0	40	CBAB	
NS(=O)(=O)c1c[nH]c(C(=O)NC[C@H]2CCCO2)c1	83756672	GPBKPJCIYFLMIO-SSDOTTSWSA-N	273.314	-0.429	0	40	CBAB	
N[C@H](CN1CCNCC1)C(=O)OCc1ccccc1	90623483	OUCCOFGTCRZNNL-CYBMUJFWSA-N	263.341	-0.038	0	40	CBAB	
CNC(=O)NC(=O)[C@H](C)N1CCN(c2cnccn2)CC1	95947304	ROOAMDUPHLFVSZ-JTQLQIEISA-N	292.343	-0.557	0	40	CBAB	
CN(C)C(=O)CN1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1	96245024	AQZBLYCKSUCXIW-RYUDHWBXSA-N	265.357	-0.125	0	40	CBAB	
CNC(=O)NC(=O)CCN1CCn2ccnc2C1	97201666	BMXMBYKCSNBXQT-UHFFFAOYSA-N	251.290	-0.456	0	40	CBAB	
CCOC(=O)CSc1[nH]c(N)c(C(N)=O)c1C(N)=O	105965264	PKXYBHAOVJUZIO-UHFFFAOYSA-N	286.313	-0.550	0	40	CBAB	
CNC(=O)[C@H]1CCCCN1CC(=O)NC[C@H]1CCOC1	107350922	NFXQJORLEJQJCP-VXGBXAGGSA-N	283.372	-0.260	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)Cn2nc(C)cc2C)CCN1C	257227216	FODVOTZCNXDTEV-LBPRGKRZSA-N	293.371	-0.611	0	40	CBAB	
COCCN1C(=O)CO[C@H]2CN(Cc3c[nH]nc3C)C[C@@H]21	257248673	JESPAVIFNMRVGF-STQMWFEESA-N	294.355	-0.224	0	40	CBAB	
O=C(O)CCC(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257260883	LEWVLLYVQSXCEW-GIPNMCIBSA-N	286.328	-0.809	0	40	CBAB	
COc1cc(=O)n2c(n1)S[C@H]1CS(=O)(=O)C[C@H]12	12389829	FRVIQLRNMFIEHA-RITPCOANSA-N	274.323	-0.304	0	40	CBAB	
CCn1c(=O)oc2cc(S(=O)(=O)NCCO)ccc21	19936715	MUWDVIOTFQESEW-UHFFFAOYSA-N	286.309	-0.115	0	40	CBAB	
CNC(=O)NC(=O)CN1CCCC[C@H]1C(=O)OC	27561301	KBAZJKZBAJJNEC-QMMMGPOBSA-N	257.290	-0.531	0	40	CBAB	
OC[C@H](O)[C@H]1O[C@@H]2O[C@@H](c3ccccc3)O[C@@H]2[C@H]1O	39944849	RTVKKNRVPQYEHF-RQVGPUOWSA-N	268.265	-0.460	0	40	CBAB	
CCCn1nc(C(=O)NS(C)(=O)=O)ccc1=O	42280622	UOOYPMRAWLDEAJ-UHFFFAOYSA-N	259.287	-0.657	0	40	CBAB	
C[C@H](CNC(=O)CCn1cncn1)N1CCOCC1	46268621	LBJAOLKLXDTJTQ-LLVKDONJSA-N	267.333	-0.495	0	40	CBAB	
O=C1NC(=O)C2(CCN(C(=O)c3ccccn3)CC2)N1	48404669	FRMYFJIWRDWSAN-UHFFFAOYSA-N	274.280	-0.104	0	40	CBAB	
C[C@@H](C(=O)O)N1CCN([C@H](C)C(=O)N2CCOCC2)CC1	51659964	PXCNVRUELDGKTQ-NEPJUHHUSA-N	299.371	-0.676	0	40	CBAB	
C[C@@H]1CCCN1CC(=O)NCCN1CCOCC1	72293088	DYENBLISUFFMGD-GFCCVEGCSA-N	255.362	-0.081	0	40	CBAB	
CC(C)(C)OC(=O)N1CC[C@](N)(c2nnn[nH]2)C1	95139568	QUDKJZMHTDSZMB-SNVBAGLBSA-N	254.294	-0.006	0	40	CBAB	
O=C(CN1CCn2ccnc2C1)N[C@H]1CCCCNC1=O	97201070	FTJMGUOXLYPJIY-NSHDSACASA-N	291.355	-0.516	0	40	CBAB	
NC(=O)c1nnn(Cc2nc3ccccc3[nH]2)c1N	256050918	GZQBNWHIRXCCEI-UHFFFAOYSA-N	257.257	-0.116	0	40	CBAB	
CC1(C)O[C@@H]2O[C@H](C(=O)N3CCOCC3)[C@H](O)[C@H]2O1	504418871	ZHDDJWFZDNKWIC-CKEKPRIKSA-N	273.285	-0.918	0	40	CBAB	
CN(CC(=O)N1CC(C(F)F)C1)S(C)(=O)=O	585392141	WMSQZVFTAOCBQU-UHFFFAOYSA-N	256.274	-0.399	0	40	CBAB	
COCC(=O)N1CCC(C(=O)N(C)C)(n2cccn2)CC1	2055772332	YISSEIDFXGDZBA-UHFFFAOYSA-N	294.355	-0.065	0	40	CBAB	
CCCn1c(N)c(N(CCOC)C(C)=O)c(=O)[nH]c1=O	2650132	CGWWRUSULOVKPC-UHFFFAOYSA-N	284.316	-0.472	0	40	CBAB	
Cc1ccc(N(C[C@H](O)[C@@H](O)[C@H](O)CO)N=O)cc1C	4023119	CFMVTIZLSNKVCX-YNEHKIRRSA-N	284.312	-0.134	0	40	CBAB	biogenic
COc1ccccc1-n1ccn(CC(N)=O)c(=O)c1=O	4570009	NNKDLVMZWWMJTQ-UHFFFAOYSA-N	275.264	-0.507	0	40	CBAB	
O=C1O[C@H]2[C@H]3C[C@@H]([C@@H]2N2C(=O)CCC2=O)[C@@H](C(=O)O)[C@@H]13	4974670	YJPMBTHSNPTICB-XSWOVQQNSA-N	279.248	-0.604	0	40	CBAB	
COc1ccc(CC(=O)NCCNS(C)(=O)=O)cc1	13017514	KSYCHSAMNHQYNY-UHFFFAOYSA-N	286.353	-0.097	0	40	CBAB	
Cn1c(=O)c2c(NCCO)ccnc2n(C)c1=O	22767769	HROLWZDDMADHEQ-UHFFFAOYSA-N	250.258	-0.964	0	40	CBAB	
O=C(c1cn[nH]c1)N1CCN(C(=O)[C@H]2CCCO2)CC1	37652614	DXUJYYFMRXBNAY-LLVKDONJSA-N	278.312	-0.127	0	40	CBAB	
Cn1ncc2c(N3CCN(C(N)=O)CC3)ncnc21	40227555	BQAOGSGPSUHHHL-UHFFFAOYSA-N	261.289	-0.436	0	40	CBAB	
CS(=O)(=O)NCCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	40498784	HTOUXRHLNKXYSZ-UHFFFAOYSA-N	298.324	-0.266	0	40	CBAB	
CCS(=O)(=O)c1ccc(N2CCNC(=O)C2)cc1N	42783776	YNEXBTOSLXAFBE-UHFFFAOYSA-N	283.353	-0.001	0	40	CBAB	
CCOC[C@H](O)CN1CCN(C(=O)c2cc[nH]n2)CC1	72269677	YLSDEOQRJABMDG-LLVKDONJSA-N	282.344	-0.435	0	40	CBAB	
Cn1c(CCNC(=O)c2n[nH]c(=O)[nH]2)nc2ccccc21	72290881	AWUIEIRBFHRBAZ-UHFFFAOYSA-N	286.295	-0.043	0	40	CBAB	
CC(=O)NC[C@H]1CN(c2ccnc(N(C)C)n2)CCO1	77225524	HQPWTTJTDNMFSK-NSHDSACASA-N	279.344	-0.116	0	40	CBAB	
C[C@H]1C[C@@H](C(=O)O)C[C@@]1(C(=O)O)S(C)(=O)=O	96532510	WBHWQZBYUGBWMS-CCGCGBOQSA-N	250.272	-0.015	0	40	CBAB	
Cc1cc(C)n(CCC(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)n1	643585160	NKTSQZSCEGXCCJ-WZRBSPASSA-N	283.328	-0.873	0	40	CBAB	
Cc1nc2ccccc2c(=O)n1CC(=O)NC(N)=O	3491443	FZHWJXMFARUAQD-UHFFFAOYSA-N	260.253	-0.100	0	40	CBAB	
CCC1(CC)C(=O)N=C(NCCC[C@H](N)C(=O)O)NC1=O	5523253	TZYNDYWUFVTVNI-QMMMGPOBSA-N	298.343	-0.413	0	40	CBAB	
CCn1c(SC[C@@H](C)O)nc2c1c(=O)n(C)c(=O)n2C	16839562	OEXLCMDXTYIOLF-SSDOTTSWSA-N	298.368	-0.074	0	40	CBAB	
O=C(O)CCc1ccc(S(=O)(=O)NCCO)cc1	35598654	QFCCYZLTYHTMLI-UHFFFAOYSA-N	273.310	-0.026	0	40	CBAB	
C[C@@H](CNS(=O)(=O)N1CCOCC1)N1CCCC1	48236147	KJLAPOHEZJJZPD-NSHDSACASA-N	277.390	-0.363	0	40	CBAB	
NC(=O)CN1CCC(NC(=O)c2cnccn2)CC1	48261187	ILLWNRDXNUZCDI-UHFFFAOYSA-N	263.301	-0.844	0	40	CBAB	
Cc1ncsc1C(=O)N1CCO[C@@H](C(N)=O)C1	50847063	MRSYZNUZSDRPOV-SSDOTTSWSA-N	255.299	-0.222	0	40	CBAB	
CN(CC(N)=O)C(=O)[C@H]1COc2ccccc2O1	60564815	MKEMUMGZEHOTLX-SNVBAGLBSA-N	250.254	-0.230	0	40	CBAB	
Cn1nnnc1SCCCNCc1cnc(N)nc1	62717392	LKDVCUKGVSXHJV-UHFFFAOYSA-N	280.361	-0.146	0	40	CBAB	
CC1CCN(C[C@@H](O)CN2CCN(CCO)CC2)CC1	65167218	IKQDDPVHYCKELL-OAHLLOKOSA-N	285.432	-0.311	0	40	CBAB	
CNC(=O)[C@@H]1CN(c2ccnc(C)n2)CCN1C(C)=O	72365984	UVOYQLVVAUQHAK-NSHDSACASA-N	277.328	-0.432	0	40	CBAB	
Cc1cccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2O)c1	95450343	LXTYNTRIBRUQDS-QWRGUYRKSA-N	290.362	-0.073	0	40	CBAB	
CC1=C[C@@H]2O[C@H]3[C@@H](O)C[C@@](C)([C@]2(CO)[C@@H](O)C1=O)[C@@]31CO1	101256305	LINOMUASTDIRTM-SPYYHPLRSA-N	296.319	-0.838	0	40	CBAB	
NC(=O)C1CCN(c2ncc(C(=O)O)c(=O)[nH]2)CC1	217673846	FYXWXAWCVPOEFS-UHFFFAOYSA-N	266.257	-0.830	0	40	CBAB	
CNC(=O)[C@]1(C)CN(C(=O)Cn2ccnc2C)CCO1	257218122	DBYQHTGLODRDKX-ZDUSSCGKSA-N	280.328	-0.445	0	40	CBAB	
CNc1nccnc1[C@@H]1CN(S(C)(=O)=O)CCO1	257272074	NAZIYWNYVNMTNS-QMMMGPOBSA-N	272.330	-0.149	0	40	CBAB	
CN(C)C(=O)[C@@H]1CN(Cc2ncc[nH]2)CCN1C	257278036	OAMOLTVILYQLKD-JTQLQIEISA-N	251.334	-0.386	0	40	CBAB	
COc1ccnc(N2CCN([C@@H]3COC[C@H]3O)CC2)n1	340288243	MHLBKELSCOVOIU-GHMZBOCLSA-N	280.328	-0.633	0	40	CBAB	
O=C(O)CNC(=O)CCn1cnc2ccccc2c1=O	2436526	AWDPMTFWDPEDMS-UHFFFAOYSA-N	275.264	-0.013	0	40	CBAB	
NS(=O)(=O)c1ccc(Nc2cn[nH]c(=O)n2)cc1	5183642	MKPIKQHWBJBVKI-UHFFFAOYSA-N	267.270	-0.444	0	40	CBAB	
CCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O	5272395	VPDAFTCDOLMDDG-UHFFFAOYSA-N	268.294	-0.033	0	40	CBAB	
COC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)OC	22058022	JQDATOSTIXPOHJ-BQBZGAKWSA-N	277.273	-0.413	0	40	CBAB	in-vitro
Cc1cc(NC(=O)CN2CCN(C)CC2)n(C)n1	29596862	ZJOGBDPOBVAWEO-UHFFFAOYSA-N	251.334	-0.086	0	40	CBAB	
O=C(NCCn1nc2ccccn2c1=O)c1ccc[nH]c1=O	50000335	OVENLGHRCZORNR-UHFFFAOYSA-N	299.290	-0.386	0	40	CBAB	
Cc1cnn(CCNC[C@H](O)CN2CCOCC2)c1	69918478	LBQUPKXLHTYZHG-ZDUSSCGKSA-N	268.361	-0.526	0	40	CBAB	
COC[C@](C)(O)CNC(=O)C(=O)NCc1cccs1	70643963	TVTSBZZCVIHJAG-GFCCVEGCSA-N	286.353	-0.122	0	40	CBAB	
COc1cccc(NC(=O)C(=O)NC[C@H](O)CN(C)C)c1	71793087	JNSDQSJSGYSXQK-NSHDSACASA-N	295.339	-0.328	0	40	CBAB	
CN1CC[C@H](N2CCO[C@H](CNc3cccnn3)C2)C1=O	89374976	WRMFSXVZSTUINH-NEPJUHHUSA-N	291.355	-0.180	0	40	CBAB	
COc1cc(-n2[nH]nnc2=O)cc(OC)c1OC	196480587	LJCVXFTYABPMGQ-UHFFFAOYSA-N	252.230	-0.019	0	40	CBAB	
CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C]1O	1560404601	PTPSSHKIIUIZBB-ZOWUKKRWSA-N	258.294	-0.588	0	40	CBAB	
COC(=O)CC[C@@H](NC(=O)C1CCNCC1)C(=O)OC	1722928	FJPZVHIWQHLVHY-SNVBAGLBSA-N	286.328	-0.403	0	40	CBAB	
O=c1[nH]c(NCCO)c(I)c(=O)[nH]1	2190861	DVJSNPDCGVJFIZ-UHFFFAOYSA-N	297.052	-0.928	0	40	CBAB	biogenic,in-vitro
O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCCN1CCOCC1	5612892	ZRYNEBVSYYYBCZ-RHYQMDGZSA-N	296.323	-0.911	0	40	CBAB	
Cc1noc(C)c1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1	7308513	DJISIJJVCCANGW-QMMMGPOBSA-N	294.354	-0.243	0	40	CBAB	
CNC(=O)CNC(=O)Cn1cc(C(F)(F)F)ccc1=O	9155281	PWROTFSLMHSAFM-UHFFFAOYSA-N	291.229	-0.271	0	40	CBAB	
C[C@@H](CNC(=O)[C@@H]1CCCCN1S(C)(=O)=O)C(=O)O	54310929	AWDWGNQLOHGSMA-IUCAKERBSA-N	292.357	-0.363	0	40	CBAB	
CN(C)CCNCc1cnc(N2CCOCC2)nc1	62718483	PQXMBPYGHHMPQT-UHFFFAOYSA-N	265.361	-0.036	0	40	CBAB	
C[C@H](NC(=O)Nc1cnn(CC(N)=O)c1)c1nncn1C	65496727	LLZHXRUKHCHBCU-ZETCQYMHSA-N	292.303	-0.620	0	40	CBAB	
COCCn1nc(C(=O)N2CCN(C)C[C@H]2C)ccc1=O	89938453	XMWIYIYLTKNYFZ-LLVKDONJSA-N	294.355	-0.334	0	40	CBAB	
CNC(=O)[C@@]12CCCN(c3ncccn3)[C@@H]1CNC2	96251118	VUBMVHDUJRPETG-ZWNOBZJWSA-N	261.329	-0.219	0	40	CBAB	
C[C@@H](C(=O)NC(C)(C)C)S(=O)(=O)c1ncnn1C	97377748	YABHYDGVIQSUEN-ZETCQYMHSA-N	274.346	-0.108	0	40	CBAB	
CN(C)CC(=O)N1CCC[C@](O)(CCC(N)=O)C1	585275228	ATVCUWMGQGNODB-LBPRGKRZSA-N	257.334	-0.833	0	40	CBAB	
Cc1nn2c(=O)/c(=C/c3cccnc3)sc2nc1=O	4817461	YHFQQDKVYSHGFM-UITAMQMPSA-N	272.289	-0.238	0	40	CBAB	
CO[C@H]1O[C@@H](O)[C@@H](NC(=O)C(F)(F)F)C[C@H]1O	4945838	QMQQKAKOUZFTNO-KCDKBNATSA-N	259.180	-0.894	0	40	CBAB	
O=C(O)C[C@@H](NC[C@@H](O)COc1ccccc1)C(=O)O	5604089	IYOBRPYAMVJOPX-MWLCHTKSSA-N	283.280	-0.056	0	40	CBAB	
C[C@@H]1C[C@@H](O)c2cc(S(N)(=O)=O)sc2S1(=O)=O	22005642	ZXSUWHJGLUHKPC-INEUFUBQSA-N	297.379	-0.005	0	40	CBAB	in-vitro
C[C@H](Nc1cccc(OCC(N)=O)c1)C(=O)NC(N)=O	28356007	CZODLQCROYWTHB-ZETCQYMHSA-N	280.284	-0.454	0	40	CBAB	
O=C(NC[C@H]1CCCO1)c1[nH]nc2c1CNCC2	34789317	UMBICEMHAGBOOJ-MRVPVSSYSA-N	250.302	-0.036	0	40	CBAB	
CCOC(=O)CNC(=O)c1cn(CC)cc2c(=O)[nH]nc1-2	42380699	WEEWGQDLQRMUSU-UHFFFAOYSA-N	292.295	-0.011	0	40	CBAB	
CN(C)S(=O)(=O)c1cnccc1N1CCNCC1	72210635	PUDBBAWOJRAPLD-UHFFFAOYSA-N	270.358	-0.259	0	40	CBAB	
C[C@@H](Cn1cncn1)NC(=O)c1ccc(=O)n(C)c1	95954469	UCLMYZYPXPRJJP-VIFPVBQESA-N	261.285	-0.205	0	40	CBAB	
CNC(=O)[C@@H]1CN(Cc2c(C)nn(C)c2C)CCO1	97081616	WXMSYOZGAKZDLJ-LBPRGKRZSA-N	266.345	-0.016	0	40	CBAB	
Cc1cc(C(=O)N2CC[C@H](N3C(=O)COC3=O)C2)n(C)n1	238820569	COBPOJJHLFDYLP-VIFPVBQESA-N	292.295	-0.078	0	40	CBAB	
COC(CNC(=O)C(=O)N[C@@H](C)c1ccncc1)OC	1889022023	MTFSGYGADYBOMD-VIFPVBQESA-N	281.312	-0.006	0	40	CBAB	
Cn1c(N)c(C(=O)Nc2ccccc2)c(=O)n(C)c1=O	1563206	LLDWCJKPNGDCTO-UHFFFAOYSA-N	274.280	-0.082	0	40	CBAB	
COc1ccn([C@@H]2OCC[C@@H](OC(C)=O)[C@H]2O)c(=O)n1	1587302	BTHRLRYCCNVHDS-FBIMIBRVSA-N	284.268	-0.537	0	40	CBAB	
CNC(=O)NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O	4308817	FLCGUSBRQWOALL-OQPBUACISA-N	296.327	-0.057	0	40	CBAB	
CS(=O)(=O)N1CCC(Nc2ccc3nnnn3n2)CC1	12734658	UJFDKDQUQNHGQU-UHFFFAOYSA-N	297.344	-0.645	0	40	CBAB	
CCn1nnc2c(NCCN3CCOCC3)ncnc21	23006413	BHBJSYBSGDLIDZ-UHFFFAOYSA-N	277.332	-0.015	0	40	CBAB	
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1cccnc1)NN2C	28166399	CCQIONGKRYLMEZ-UTUOFQBUSA-N	290.323	-0.427	0	40	CBAB	
CN(C)S(=O)(=O)N1CCC[C@@H]1C(=O)NC1CC1	28324858	WOFYUEXBBCENFV-SECBINFHSA-N	261.347	-0.464	0	40	CBAB	
COCC(=O)N([C@H]1CCS(=O)(=O)C1)[C@H](C)C(=O)OC	32641402	QOKOTSMCLVNRAS-BDAKNGLRSA-N	293.341	-0.790	0	40	CBAB	
OCCNCCNCc1cnc(N2CCCC2)nc1	62718496	UCCWUNWVKDORRD-UHFFFAOYSA-N	265.361	-0.252	0	40	CBAB	
O=C1NCCN(C(=O)c2cccc3ccnn23)[C@@H]1CCO	72164185	NMDZGJGCYFKGOM-LLVKDONJSA-N	288.307	-0.343	0	40	CBAB	
O=C(Cn1c(=O)[nH]c2ccccc21)NCc1cn[nH]n1	97212837	RKFXKEIJYAFQCN-UHFFFAOYSA-N	272.268	-0.236	0	40	CBAB	
CCNC(=O)OCCN1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	104157119	IJCAGDIRHKOUNF-AATLWQCWSA-N	282.296	-0.105	0	40	CBAB	
COc1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)O)cn1	218761480	XMFRVXMRPWHRDC-SNVBAGLBSA-N	277.284	-0.006	0	40	CBAB	
CCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1=O	256030373	NSAZKTLROGRNRV-SECBINFHSA-N	274.342	-0.746	0	40	CBAB	
C[C@@]1(C(N)=O)CN(C(=O)CN2CCCCCC2)CCO1	257309056	TZIMESZEDMBGDA-AWEZNQCLSA-N	283.372	-0.035	0	40	CBAB	
CNc1ncc(CN2CC[C@@H](OC)[C@H](CC(N)=O)C2)cn1	585275889	GIXPODIIBQHURZ-VXGBXAGGSA-N	293.371	0.231	0	40	CBAB	
O=C(O)CNC(=O)c1ccc(C(=O)NCC(=O)O)cc1	137302	SNKLTOILIHVGIH-UHFFFAOYSA-N	280.236	-0.685	0	40	CBAB	
NCCCC[C@H]1NC(=O)[C@@H](CCCCN)NC1=O	1578633	NUYHTXOPSQBZKC-NXEZZACHSA-N	256.350	-0.772	0	40	CBAB	
CNCC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1	3357031	ZAWGSOJGQMKRRI-UHFFFAOYSA-N	270.377	-0.735	0	40	CBAB	
O=S1(=O)C[C@@H](O)[C@H](NCCc2ccccc2)C1	4041072	AZXCYZDDEDMKGM-VXGBXAGGSA-N	255.339	-0.023	0	40	CBAB	
CSc1ncc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	4537224	AQBXLSVGUYASIQ-WHQQTDPMSA-N	298.324	-0.840	0	40	CBAB	
Nc1nccnc1C(=O)NCCC(=O)N1CCOCC1	23098383	MXFPCYBQLHUFTF-UHFFFAOYSA-N	279.300	-0.963	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)[C@@H]2CCOC2)CC1	69924432	PBIFDEQZEMVZDW-VXGBXAGGSA-N	256.346	-0.062	0	40	CBAB	
Cn1cc(C(=O)N2CCN(CC(C)(C)O)CC2)cn1	70003933	MSUVWQWKYXMUGZ-UHFFFAOYSA-N	266.345	-0.051	0	40	CBAB	
Cn1cc(S(=O)(=O)N[C@@H]2C=C[C@H](C(=O)O)C2)cn1	92181913	QWZMXBBJFGSNMH-JGVFFNPUSA-N	271.298	-0.272	0	40	CBAB	
CC(C)NC(=O)[C@@H]1CN(C(N)=O)Cc2ccnn2C1	96188763	IMGJFQKZMYBHMF-SECBINFHSA-N	265.317	-0.082	0	40	CBAB	
CN1C(=O)[C@]2(C[C@H]2C(=O)NCCN)c2ccccc21	96243449	SLELVYWBQPXNDR-IINYFYTJSA-N	259.309	-0.004	0	40	CBAB	
Cc1cc(N2CCN(C(=O)[C@H](C)O)CC2)ncn1	97032221	XWNARUYZCRAIPW-JTQLQIEISA-N	250.302	-0.186	0	40	CBAB	
O=CNc1ccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	217407523	XRFLQSABKQTTMY-QWRGUYRKSA-N	270.310	-0.175	0	40	CBAB	
COCCN1CCOC[C@@H]1c1[nH]ncc1S(C)(=O)=O	257331848	XUNIEZBONBVDHN-SECBINFHSA-N	289.357	-0.167	0	40	CBAB	
CCN(C(=O)Cc1ccncc1)[C@@H]1COC[C@@H](O)[C@H]1O	585287011	QSWNJOXSDCCHDO-BZPMIXESSA-N	280.324	-0.407	0	40	CBAB	
CN(C)c1ccnc(N2CCN([C@H]3COC[C@H]3O)CC2)n1	2087122233	YWEXXHSWQVRYLD-NWDGAFQWSA-N	293.371	-0.576	0	40	CBAB	
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](O)CO1	4823962	NCOXWUCHLQRZJI-RRKCRQDMSA-N	251.246	-0.951	0	40	CBAB	
Cc1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)no1	5116453	JBXSBZBZASARMY-UHFFFAOYSA-N	276.256	-0.827	0	40	CBAB	
Cc1csc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)n1	5329140	HJMLBFUWPFZFQM-UHFFFAOYSA-N	288.310	-0.371	0	40	CBAB	
COC(=O)[C@H]1C(=O)C[C@@H]2[C@@H]1CC(=O)[C@@H]2C(=O)OC	5639984	IRVHXXHURHDXQI-MLTZYSBQSA-N	254.238	-0.257	0	40	CBAB	
Nc1cc(=O)n2c(n1)S[C@@H]1CS(=O)(=O)C[C@@H]12	10494747	CMSONWYAMIDAEI-CRCLSJGQSA-N	259.312	-0.731	0	40	CBAB	
O=C(O)c1cccn(CCN2CCOCC2)c1=O	38540193	CCMAMZHIXMEGPG-UHFFFAOYSA-N	252.270	-0.121	0	40	CBAB	
NC(=O)C1CCN(C(=O)CCn2cccn2)CC1	48707449	XTKYWLLGCMMITG-UHFFFAOYSA-N	250.302	-0.003	0	40	CBAB	
C[C@@H](O)CN1CCN(C(=O)CN2CCCCCC2=O)CC1	75602830	CSNPAIQRDKKBJN-CYBMUJFWSA-N	297.399	-0.086	0	40	CBAB	
COCCN1CCN(CC2CCNCC2)C(=O)C1=O	96032934	YQCUKVNKVZRVEL-UHFFFAOYSA-N	269.345	-0.697	0	40	CBAB	
Cn1nccc1C(=O)N1CC2(CCN(S(C)(=O)=O)C2)C1	96070866	RBCVKVODCMLIQS-UHFFFAOYSA-N	298.368	-0.472	0	40	CBAB	
CC(C)NC(=O)[C@]12COC[C@H]1CN(S(C)(=O)=O)C2	96110023	VXVOPJAEUNARQQ-MWLCHTKSSA-N	276.358	-0.581	0	40	CBAB	
O=C(CN1C(=O)CNC1=O)N1CC[C@@H](c2ccn[nH]2)C1	257302198	SBXIUJNURVSQFP-MRVPVSSYSA-N	277.284	-0.723	0	40	CBAB	
O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)c1ccncn1	257322434	WFYRDUBTHJNJLZ-RAIGVLPGSA-N	292.339	-0.570	0	40	CBAB	
O=C1NC(=O)[C@H]2CN(c3cc(-n4cccn4)ncn3)C[C@H]12	1888860077	YREJSKPQHHNZBO-IUCAKERBSA-N	284.279	-0.629	0	40	CBAB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)c1nc2ccccc2s1	4777685	SNBWKUSVRMVCKB-SNXWAXQRSA-N	285.321	-0.595	0	40	CBAB	
CO[C@@H]1OC[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4946088	ZLVZLOLSENVJJX-IRCOFANPSA-N	289.284	-0.643	0	40	CBAB	
O=C(CNc1ccc2nnnn2n1)NCc1ccco1	8770275	NMRCTSXWOZXYGV-UHFFFAOYSA-N	273.256	-0.159	0	40	CBAB	
CC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(C)=O	13521162	CFWRDBDJAOHXSH-VIFPVBQESA-N	299.216	-0.427	0	40	CBAB	in-vitro
CNC(=O)[C@@]1(C)CN(CC(=O)Nc2cc(C)on2)CCO1	19747056	GEFHCTLIVKGYFC-CYBMUJFWSA-N	296.327	-0.242	0	40	CBAB	
NS(=O)(=O)N1CCC(OC(=O)C(F)(F)F)CC1	20281943	VCJRRENNKCXIEN-UHFFFAOYSA-N	276.236	-0.240	0	40	CBAB	in-vitro
NS(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)O)CO2	20283910	JPLWTCNEAYJRLQ-ZETCQYMHSA-N	257.267	-0.030	0	40	CBAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCc1cccs1	25717325	GQPCHEGNTRUBBM-UHFFFAOYSA-N	279.321	-0.043	0	40	CBAB	
O=S1(=O)CC[C@H](NC(=S)OC[C@@H]2CO2)C1	40168246	NZTKFNYWLGBLHA-BQBZGAKWSA-N	251.329	-0.537	0	40	CBAB	
C[C@@H](C(=O)NCCCn1cncn1)S(C)(=O)=O	48150644	XNDDYXHKFRRHMH-QMMMGPOBSA-N	260.319	-0.783	0	40	CBAB	
CC(=O)N1CCC(NC(=O)C2=NN(C)C(=O)CC2)CC1	48421630	BGIVRIJBMXCRSG-UHFFFAOYSA-N	280.328	-0.278	0	40	CBAB	
CN(CCCNC(=O)c1ccc(=O)[nH]c1)S(C)(=O)=O	69351832	DPHFSHGKLGCVRI-UHFFFAOYSA-N	287.341	-0.614	0	40	CBAB	
N[C@@H](C[C@H](N)C(=O)OCc1ccccc1)C(=O)O	78166869	VPFJYXIVJGVZPA-UWVGGRQHSA-N	252.270	-0.141	0	40	CBAB	
COCCN1C[C@H]2CN(Cc3cnn(C)c3)CCN2C1=O	85436251	XMKUUDNSUPCDJX-CYBMUJFWSA-N	293.371	-0.012	0	40	CBAB	biogenic,in-vitro
CCC(NCCCn1ccnc1)=C1C(=O)NC(=O)NC1=O	85994232	RZFVHYQLRBCPPC-UHFFFAOYSA-N	291.311	-0.107	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@H](O)[C@@H]1Cc1cnn(C)c1	96069955	OKHWKPNQNWGJIN-RYUDHWBXSA-N	280.328	-0.940	0	40	CBAB	
CS(=O)(=O)NCC(=O)N1CCO[C@H](c2ccncc2)C1	257339646	ZCPJLUFCGMCDTO-NSHDSACASA-N	299.352	-0.469	0	40	CBAB	
CC[C@H](c1nnnn1CCOC)N1CCC(C(N)=O)CC1	4862096	BDMJGKAZCCBZTB-LLVKDONJSA-N	296.375	-0.032	0	40	CBAB	
CO[C@H]1O[C@@H](O)[C@@H](NC(=O)C(F)(F)F)C[C@@H]1O	4945840	QMQQKAKOUZFTNO-AZGQCCRYSA-N	259.180	-0.894	0	40	CBAB	
Nc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](CO)O1	5162988	NIJSNUNKSPLDTO-DJLDLDEBSA-N	250.258	-0.346	0	40	CBAB	in-vitro
O=C(N[C@@H]1CCS(=O)(=O)C1)OCCCCO	5612910	VCNFQBOVLWBCDQ-MRVPVSSYSA-N	251.304	-0.328	0	40	CBAB	
COC(=O)Cc1cc(O)nc(S[C@H](C)C(N)=O)n1	7047933	USWNWSXVXYSYJG-RXMQYKEDSA-N	271.298	-0.136	0	40	CBAB	
COC(=O)c1ccc2c(=O)n(CC(N)=O)cnc2c1	10682813	OLXHODGRUSRRGN-UHFFFAOYSA-N	261.237	-0.332	0	40	CBAB	biogenic
CN(C)CCNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2	12141255	NYWUXJUGDIMYHP-UHFFFAOYSA-N	299.352	-0.143	0	40	CBAB	
CNc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C	13435852	SUURDKULGPGHGO-VGMNWLOBSA-N	255.274	-0.766	0	40	CBAB	
CC(C)CNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	14189198	YTGREYWQHNAECZ-UHFFFAOYSA-N	275.330	-0.982	0	40	CBAB	
CNC(=O)NC(=O)CN1CCN(Cc2ccco2)CC1	23467387	XZGORFJOZDZUFA-UHFFFAOYSA-N	280.328	-0.147	0	40	CBAB	
NS(=O)(=O)c1ccc2c(=O)c(C(=O)O)c[nH]c2c1	27518702	JOIHURFQPHXDFA-UHFFFAOYSA-N	268.250	-0.126	0	40	CBAB	
O=C(O)CCC(=O)N1CCN(C(=O)CCC(=O)O)CC1	38682833	KHSXKNBMCTULKW-UHFFFAOYSA-N	286.284	-0.613	0	40	CBAB	
C[C@@H](C(=O)NCCN1CCOCC1)n1cncn1	45169699	ZMRLACOPRWCHSQ-JTQLQIEISA-N	253.306	-0.713	0	40	CBAB	
O=C(CCN1CCC[C@H]1Cn1cncn1)N1CCOCC1	69653231	JXTLXIHUYPKLEB-ZDUSSCGKSA-N	293.371	-0.009	0	40	CBAB	
COC(=O)CCN1CCN(CC(=O)OC)[C@H](C)C1	95461576	MXIVQVKQEYNPPL-SNVBAGLBSA-N	258.318	-0.271	0	40	CBAB	
NC(=O)N1Cc2nccn2C[C@@H](Cn2cncn2)C1	96188666	UUVHXMDTTFVUQT-SECBINFHSA-N	261.289	-0.315	0	40	CBAB	
COC(=O)/C=C(/Nc1ccc(S(N)(=O)=O)cc1)C(N)=O	101511955	NMXVBYKWRWRMAZ-RMKNXTFCSA-N	299.308	-0.712	0	40	CBAB	
C[C@@H]1O[C@H](NCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	245238608	WEASWRDFMRNHED-BQQXIIOZSA-N	267.325	-0.354	0	40	CBAB	
C[C@@]1(C(=O)N2CCN(c3ncccn3)CC2)CNCCO1	257278171	OBDHJYDCRWSGAY-AWEZNQCLSA-N	291.355	-0.496	0	40	CBAB	
CC(=O)N1C[C@H]2OC[C@@H](CNC(=O)N(C)C)[C@H]2C1	306136112	PJORGVRQPBHAIZ-GMTAPVOTSA-N	255.318	-0.249	0	40	CBAB	
CCOC(=O)[C@@H](CO)NC(=O)C1(NC(C)=O)CCCC1	1698608	PSMJTNDXWDVXIZ-SNVBAGLBSA-N	286.328	-0.525	0	40	CBAB	
O=S1(=O)CC[C@H](NCCCN2CCOCC2)C1	4206068	SETQMGXGFXNVLG-NSHDSACASA-N	262.375	-0.515	0	40	CBAB	
COC(=O)CNC(=O)[C@H](Cc1ccccc1)n1cnnn1	43597100	HWUUDLBOVSAEIL-NSHDSACASA-N	289.295	-0.254	0	40	CBAB	
COCCNC(=O)NCC1CCN(S(C)(=O)=O)CC1	43980420	KPYUMHBYVBRTPA-UHFFFAOYSA-N	293.389	-0.396	0	40	CBAB	
CCCCN(CC(N)=O)CC(=O)N1CCO[C@H](C)C1	48048212	SKKDIGMLWVSDGU-LLVKDONJSA-N	271.361	-0.179	0	40	CBAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccc(F)cc1	58191463	UXXPCQPIAQIKPO-UHFFFAOYSA-N	290.316	-0.052	0	40	CBAB	
NS(=O)(=O)c1cc(C(=O)N2CCOCC2)ccc1F	71185997	HCIYZFQVDICABI-UHFFFAOYSA-N	288.300	-0.055	0	40	CBAB	
CCOC(=O)[C@H](CC)N1C[C@@H](C(N)=O)O[C@H](C)C1	79106796	KBDKXXJZZJBDMK-UTLUCORTSA-N	258.318	-0.097	0	40	CBAB	
O=C1O[C@H]2[C@H]3C[C@@H]([C@@H](C(=O)O)[C@@H]13)[C@H]2N1C(=O)CCC1=O	104019971	YJPMBTHSNPTICB-NSYWUSOUSA-N	279.248	-0.604	0	40	CBAB	
O=C(OC[C@@H]1CO1)[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OC[C@@H]1CO1	250644123	ITZGNPZZAICLKA-IXAFYFBPSA-N	298.291	-0.336	0	40	CBAB	
COCCc1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2N)n1	604382093	DDGYFEPGAUYQDU-FDYHWXHSSA-N	281.356	-0.475	0	40	CBAB	biogenic,in-vitro
O=C(N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C2CC2)nn1)C1CC1	1549161585	MOYXWADRZJYIDH-YNEHKIRRSA-N	292.339	-0.190	0	40	CBAB	
CO[C@@]12[C@@H](O)[C@@H]3C(=O)CC[C@H]3[C@H]1C(=O)O[C@@H](C)[C@H]2O	1772591832	REGAIZFNMBKZNR-VYRRRULXSA-N	270.281	-0.736	0	40	CBAB	
CN(C)C(=O)CN(C#N)c1nc(Cl)nc(N(C)C)n1	50069	LDMVNJYSLAZBKN-UHFFFAOYSA-N	283.723	-0.033	0	40	CBAB	
CNC(=O)NC(=O)CN1C(=O)c2ccccc2C1=O	6383830	OKQOMYPFTXWAMA-UHFFFAOYSA-N	261.237	-0.262	0	40	CBAB	
O=S1(=O)C[C@@H](NCCCn2ccnc2)[C@@H](O)C1	11906224	IBSIJXSBKYLPBD-ZJUUUORDSA-N	259.331	-0.979	0	40	CBAB	
NC(=O)COC(=O)CCn1nnc2ccccc2c1=O	31639539	MCJNRLPNLRLXAF-UHFFFAOYSA-N	276.252	-0.790	0	40	CBAB	
CC(=O)N[C@@H]1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1	48794932	QZNGYYABUOQTCF-GHMZBOCLSA-N	288.369	-0.452	0	40	CBAB	
Cn1ccc(C(=O)N2CC[C@H]3C(=O)NCCO[C@H]3C2)n1	96207811	KYCKDPGYLGOKRF-KOLCDFICSA-N	278.312	-0.603	0	40	CBAB	
COC(=O)c1c(S(=O)(=O)N2CCNCC2)n[nH]c1C	96517048	QSFYSAGIFDYDJN-UHFFFAOYSA-N	288.329	-0.901	0	40	CBAB	
CNc1ccc(S(=O)(=O)NCCO)cc1C(=O)O	217709208	QWUNCTSKKQGOND-UHFFFAOYSA-N	274.298	-0.303	0	40	CBAB	
C[C@]1(C(N)=O)CN(S(=O)(=O)c2cccnc2)CCO1	257297775	RITBDLBNAGOGEG-LLVKDONJSA-N	285.325	-0.654	0	40	CBAB	
OCC(CO)(CO)NC(=S)Nc1ccccc1	5338388	UAOXNHAUEBSGKW-UHFFFAOYSA-N	256.327	-0.311	0	40	CBAB	
CN1CCN(Cc2nnnn2C[C@H]2CCCO2)CC1	19590079	SESWILXASOQADF-LLVKDONJSA-N	266.349	-0.401	0	40	CBAB	
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O	37415007	MGZPCTYVXOSJPA-ZCFIWIBFSA-N	272.282	-0.463	0	40	CBAB	
CN1CCCN(C)CCN(CCO)CCCN(C)CC1	68606228	VFFNAZJTSIANBV-UHFFFAOYSA-N	286.464	-0.130	0	40	CBAB	
COC[C@@](C)(O)CNC(=O)C(=O)NCCc1ccccc1	70643984	VGLCIMRAZFKDHN-HNNXBMFYSA-N	294.351	-0.141	0	40	CBAB	
NC(=O)COc1coc(CN2CCOCC2)cc1=O	72402059	YCHAFKXLQIVWNF-UHFFFAOYSA-N	268.269	-0.664	0	40	CBAB	
CN(C)c1ncccc1N(C)C(=O)Cn1cnnn1	79725786	ORVQIPNQGMILAQ-UHFFFAOYSA-N	261.289	-0.203	0	40	CBAB	
CCOC(=O)C1=C[C@@H](C(=O)SC)C(=O)NC1=O	103526691	DWWHXPFFQQQVEF-ZCFIWIBFSA-N	257.267	-0.362	0	40	CBAB	
O=C(O)c1cnc(NCCCN2CCOCC2)[nH]c1=O	137459727	FJGORHWTXULVSB-UHFFFAOYSA-N	282.300	-0.398	0	40	CBAB	
CNC(=O)c1ncn2c(=O)cc(C(=O)OC)[nH]c12	1414393	WIJHJEMEAHZBPL-UHFFFAOYSA-N	250.214	-0.831	0	40	CBAB	
O=C(NCCO)C(=O)NCc1ccc2c(c1)OCO2	2025966	LNBLVQJZZGDGEM-UHFFFAOYSA-N	266.253	-0.860	0	40	CBAB	
COC[C@H](C)NC(=O)Cn1nnn(-c2cccs2)c1=O	14139747	UUJRMQVSZXJSTO-QMMMGPOBSA-N	297.340	-0.358	0	40	CBAB	
CS(=O)(=O)N1CCN(C(=O)c2cnccn2)CC1	32648111	HMLLTGCSNKZQDY-UHFFFAOYSA-N	270.314	-0.806	0	40	CBAB	
O=C(O)CNCc1cnc(N2CCOCC2)nc1	62717779	ZYQCORHOQSCEQS-UHFFFAOYSA-N	252.274	-0.513	0	40	CBAB	
CCS(=O)(=O)N1CCN(C(=O)N2CCOCC2)CC1	64943500	XYIWSWUCSBXOGD-UHFFFAOYSA-N	291.373	-0.594	0	40	CBAB	
CN(C)C[C@H]1CN(CCC(=O)N2CCOCC2)CCO1	69840376	HTDWSXXZBHLQRF-ZDUSSCGKSA-N	285.388	-0.502	0	40	CBAB	
OC[C@@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@H]1O	72232916	XHRJGHCQQPETRH-SXVXDFOESA-N	286.675	-0.909	0	40	CBAB	
Cc1cn2c(n1)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C2	72279165	MKZHQWCNYKXAMB-UWVGGRQHSA-N	262.313	-0.099	0	40	CBAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CC=CC[C@H]1C(=O)O	101343279	SISPNTRQQLNRHH-KXUCPTDWSA-N	287.337	-0.043	0	40	CBAB	in-vitro
CN1CCC(C)(C(=O)N2CCO[C@@](C)(C(N)=O)C2)CC1	257213340	CHDDLYZAILCLHL-CQSZACIVSA-N	283.372	-0.179	0	40	CBAB	
CCOCCN1C[C@@H](O)[C@H](NC(=O)c2c[nH]cn2)C1	257313835	UUHFPLWBLJKOCT-GHMZBOCLSA-N	268.317	-0.779	0	40	CBAB	
O=C(N[C@H]1CCCN(CC(=O)N2CCOCC2)C1)C1CC1	1006532238	WIJWXDJEDSKCNE-ZDUSSCGKSA-N	295.383	-0.164	0	40	CBAB	
NC(=O)CN1CCO[C@@H](C(=O)N2CCC(F)(F)CC2)C1	2087128272	LAMORTNXYHGUQD-SECBINFHSA-N	291.298	-0.570	0	40	CBAB	
CC(=O)Nc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	4707088	MHOOELFTBBLWLZ-UMSGYPCISA-N	282.296	-0.504	0	40	CBAB	
C[C@H]1CN(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C[C@@H](C)O1	13465553	AQOIRISSGBDTGO-OCAPTIKFSA-N	293.327	-0.426	0	40	CBAB	biogenic
C[C@H](O)[C@H](NS(=O)(=O)c1cccs1)C(=O)O	22149679	XCBFVCXWXPSUMC-FSPLSTOPSA-N	265.312	-0.140	0	40	CBAB	
Cc1cnc(C(=O)NCCCNS(C)(=O)=O)cn1	31217036	YEBHJYVMKZNAHN-UHFFFAOYSA-N	272.330	-0.546	0	40	CBAB	
C[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccccn1	44918403	BHVIJTWBKRHLKX-SNVBAGLBSA-N	288.307	-0.181	0	40	CBAB	
O=C(CN1CCS(=O)(=O)CC1)NCc1cccnc1	45859658	FELLMSIQNQQWSR-UHFFFAOYSA-N	283.353	-0.572	0	40	CBAB	
C[C@@H](O)CN1CCN(CC(=O)NCC(F)(F)F)CC1	70011033	LFDJUTVYZPQBGL-SECBINFHSA-N	283.294	-0.337	0	40	CBAB	
O=C1CN(C(=O)[C@H]2CN(c3ccccc3)CCO2)CCN1	72352799	HYBRFTMCKSDOHW-CYBMUJFWSA-N	289.335	-0.150	0	40	CBAB	
CCn1ncc(N)c1C(=O)NCCN1CCOCC1	87873187	ABDWKKOCIGGGPY-UHFFFAOYSA-N	267.333	-0.453	0	40	CBAB	
Cn1cnn(CC(=O)N=c2[nH]c3ccccc3[nH]2)c1=O	95456784	CJAFGJKQNFKPQB-UHFFFAOYSA-N	272.268	-0.481	0	40	CBAB	
CNc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1	4758508	DYSDOYRQWBDGQQ-GJMOJQLCSA-N	265.273	-0.491	0	40	CBAB	
C[C@H]1CN(C(=O)CSc2nnnn2C)C[C@H](C)O1	11620898	SRQZWXVGFZMOHC-YUMQZZPRSA-N	271.346	-0.062	0	40	CBAB	
C[C@@H](C(=O)NC[C@@H](C)N1CCOCC1)S(C)(=O)=O	44949589	FCYUUGJIPMYBOY-ZJUUUORDSA-N	278.374	-0.744	0	40	CBAB	
COCC(=O)N1CCN([C@H](C)C(=O)NC(C)C)CC1	47997526	IGLOOAFRXUTGKF-LLVKDONJSA-N	271.361	-0.310	0	40	CBAB	
CS(=O)(=O)N[C@H]1CCCN(c2ncnc3[nH]ncc23)C1	48325406	CFXIBNDJLXKYHA-QMMMGPOBSA-N	296.356	-0.129	0	40	CBAB	
Cn1nc(C(=O)N[C@@H](C(N)=O)c2ccccc2)ccc1=O	54550444	LDSLNDAZPFMMGT-GFCCVEGCSA-N	286.291	-0.263	0	40	CBAB	
CS(=O)(=O)NC[C@@H]1CCCN(CCC(=O)O)C1	69485352	UZNQIYLQHFOIDU-VIFPVBQESA-N	264.347	-0.278	0	40	CBAB	
CCn1cnnc1CNC(=O)[C@@H]1CC(=O)N(C2CC2)C1	89310080	WAVVCMVMLDVRSI-SECBINFHSA-N	277.328	-0.075	0	40	CBAB	
CN1C(=O)CO[C@H](C(=O)NCCO)[C@H]1c1ccc(F)cc1	96181687	RTAZPWRJFIJJEH-OLZOCXBDSA-N	296.298	-0.168	0	40	CBAB	
CNC(=O)[C@@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]1O2	107262964	KWJDGAFVKPZAJU-QJPTWQEYSA-N	264.329	-0.245	0	40	CBAB	
CC(=O)c1c(O)n(N2CCN(C)CC2)c(C)cc1=O	226820100	YWPZSWKHKWASGC-UHFFFAOYSA-N	265.313	-0.052	0	40	CBAB	
Cc1nsc(N2CCO[C@H](C(=O)N3CCOCC3)C2)n1	1889101422	SVRBSHMEXXXGQA-JTQLQIEISA-N	298.368	-0.089	0	40	CBAB	
NC(=O)C[C@@H](NC(=O)c1ccc(F)cc1)C(=O)O	5862495	KKUHFMWWFSCRCG-MRVPVSSYSA-N	254.217	-0.116	0	40	CBAB	
CN(C)C(=O)N1CCN(C(=O)c2cnccn2)CC1	31508259	JFKMFPIGDPKSEE-UHFFFAOYSA-N	263.301	-0.084	0	40	CBAB	
Cn1c(=O)c2nc(SCCC(=O)O)n(C)c2n(C)c1=O	35512185	QJUYKBIYWLALGX-UHFFFAOYSA-N	298.324	-0.463	0	40	CBAB	
COCCOC(=O)NC[C@H]1CCS(=O)(=O)C1	40169020	YYFMLFZZGOSHOM-MRVPVSSYSA-N	251.304	-0.206	0	40	CBAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cnccn1	42383825	CZOIWWMTTIJJDN-QMMMGPOBSA-N	255.299	-0.359	0	40	CBAB	
C[C@H](CNC(=O)[C@@H](C)n1cncn1)N1CCOCC1	46268409	CLIQOJRNZXPHDM-GHMZBOCLSA-N	267.333	-0.324	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)OC[C@@H]2CCCCO2)c1=O	84303354	DLXVLFTYTCDYIV-JTQLQIEISA-N	282.296	-0.341	0	40	CBAB	
CCO[C@H]1CO[C@@]2(CCN(C(=O)CS(C)(=O)=O)C2)C1	96207088	VWKYIIJKLDSUOM-PWSUYJOCSA-N	291.369	-0.173	0	40	CBAB	
CN1CCN(S(=O)(=O)C2CCCC2)C[C@H](C(N)=O)C1	257214918	CNYVJMWNEQYQLZ-SNVBAGLBSA-N	289.401	-0.392	0	40	CBAB	
O=C1CO[C@H]2CCN(C(=O)c3ncccn3)C[C@@H]2N1	257282011	ORXFWVSNDPKCNL-IUCAKERBSA-N	262.269	-0.794	0	40	CBAB	
Cn1ccc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)n1	257291466	QHAWWOFZIQRBPC-RAIGVLPGSA-N	294.355	-0.626	0	40	CBAB	
CCN1CCN(C(=O)N2CC(N3CCCC3)C2)C(=O)C1=O	1775965828	LGDGKUWHGAGMQE-UHFFFAOYSA-N	294.355	-0.423	0	40	CBAB	
O=S1(=O)C[C@H]2SC(=S)N(CCO)[C@H]2C1	5613085	HJGKFUMCCBEDRM-NTSWFWBYSA-N	253.370	-0.522	0	40	CBAB	
CC(=O)OC1[C@@H]([C@@H]2COCO2)OCO[C@@H]1[C@@H]1COCO1	5663890	VZCRNXLNDDYAIB-UKKRHICBSA-N	290.268	-0.595	0	40	CBAB	
CCCCN[C@@H]1CS(=O)(=O)C[C@H]1NCC(=O)O	22035714	WGJQZZMFAUUWBD-RKDXNWHRSA-N	264.347	-0.784	0	40	CBAB	
O=C(/C=C\C(=O)N1CCOCC1)N1CCOCC1	31623519	VSUHONUTONSYIV-UPHRSURJSA-N	254.286	-0.740	0	40	CBAB	
Cc1csc(NC(=O)C[C@@H]2NC(=O)NC2=O)n1	42848705	LMHVBACXFRMYBN-YFKPBYRVSA-N	254.271	-0.012	0	40	CBAB	
O=C(COc1ccc(F)cc1)NCc1n[nH]c(=O)[nH]1	78995234	XYTAKTTXZJGXHP-UHFFFAOYSA-N	266.232	-0.068	0	40	CBAB	
NC(=O)[C@@H]1CNCCN1C(=O)Cc1ccccc1F	88663112	RABIATLSEKCBQI-NSHDSACASA-N	265.288	-0.346	0	40	CBAB	
CN1CCN(C(=O)CCNC(=O)c2ccnn2C)CC1	96192385	FNQZPJRDLHYCFA-UHFFFAOYSA-N	279.344	-0.686	0	40	CBAB	
C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	100352250	XGYIMTFOTBMPFP-WDHZHIADSA-N	251.246	-0.952	0	40	CBAB	biogenic,in-vitro
O=C1[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1O	101195637	HQQDXKDIQWQEPU-WKXKGOSISA-N	289.287	-0.131	0	40	CBAB	
COCC(=O)N[C@@H]1CN(Cc2nccs2)C[C@H]1O	257223367	DXAPCGGVFURPBC-RKDXNWHRSA-N	271.342	-0.549	0	40	CBAB	
Cc1ccc(CNCCN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	575421209	NQHOPJGYRFCMRS-ZIAGYGMSSA-N	298.408	-0.168	0	40	CBAB	
O=S1(=O)C[C@H](O)[C@@H](NCCNCc2ccccc2)C1	575421505	QUHZNQIXBQVUKV-STQMWFEESA-N	284.381	-0.476	0	40	CBAB	
CCCNC(=O)C1=NO[C@]2(CCCN(C[C@H](O)CO)C2)C1	585101062	AODVTYIFASVBRT-SMDDNHRTSA-N	299.371	-0.523	0	40	CBAB	
NC(=O)[C@]1(F)CCN(c2ncnc3[nH]cnc23)C1	1888849664	DUISFSIYPXYLSR-JTQLQIEISA-N	250.237	-0.243	0	40	CBAB	
Cc1ncc(CN2[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H]2CO)cn1	2037971250	JKDNLUVMXIDXCW-RQJABVFESA-N	281.356	-0.292	0	40	CBAB	
Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	392605	AMOTYPIBGOJIMI-UHFFFAOYSA-N	266.305	-0.873	0	40	CBAB	
CCOc1ccc(N[C@]2(CO)OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4773153	YLZQUQLHUPJLOJ-YIYPIFLZSA-N	299.323	-0.701	0	40	CBAB	
CN(C)CCNC(=O)C(=O)NC[C@@H]1COC2(CCCC2)O1	5352251	KMQQRCIXQPTAPL-LLVKDONJSA-N	299.371	-0.534	0	40	CBAB	
O=C(NCCOCCO)C1CCN(c2ncccn2)CC1	9482129	UDWZVQAMVRRPER-UHFFFAOYSA-N	294.355	-0.182	0	40	CBAB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCOc2ccccc21	24585930	DWRNCSRSBKQCQN-UHFFFAOYSA-N	287.275	-0.038	0	40	CBAB	
CS(=O)(=O)CCC(=O)NCC(=O)NCc1ccccc1	31423609	NYCSENCCDPMPEE-UHFFFAOYSA-N	298.364	-0.146	0	40	CBAB	
O=C(NCC(F)(F)F)C(=O)NCC1(CO)CC1	49524504	OXHCLVHXMFERPR-UHFFFAOYSA-N	254.208	-0.446	0	40	CBAB	
CCN(CC)CCNC(=O)CN1CCCNCC1	61268748	QGBWJTTWSPNTHV-UHFFFAOYSA-N	256.394	-0.260	0	40	CBAB	
CC[C@@H](C)NC(=O)CN1CCN([C@@H]2CCOC2=O)CC1	65564794	FVISTPXGVYOALR-VXGBXAGGSA-N	283.372	-0.166	0	40	CBAB	
CC[C@@H]1CN(C(=O)CN2CCO[C@H](CN(C)C)C2)CCO1	69844749	DLWSULYFSWTPMF-ZIAGYGMSSA-N	299.415	-0.114	0	40	CBAB	
Cn1ccnc1CN1CCO[C@@H](Cn2cncn2)C1	95364978	CCOSSHLLOHDGLI-LLVKDONJSA-N	262.317	-0.087	0	40	CBAB	
CCOC(=O)C1=NN[C@@H](C(=O)OCC)[C@@H]1C(=O)OCC	4537908	XOMMRZJKTZKNTJ-JGVFFNPUSA-N	286.284	-0.380	0	40	CBAB	
O=C(Cn1ccc(=O)[nH]c1=O)NC(C1CC1)C1CC1	32908008	KAIRBCAJOWXNSB-UHFFFAOYSA-N	263.297	-0.159	0	40	CBAB	
O=S1(=O)CC[C@H](CNC(=S)OC[C@H]2CO2)C1	40168270	GYGNWHVZBQREQZ-HTQZYQBOSA-N	265.356	-0.289	0	40	CBAB	
NC(=O)c1ccc(CN2C[C@H](C(N)=O)CC2=O)cc1	45953396	MKWPAENCWIAPHI-SNVBAGLBSA-N	261.281	-0.381	0	40	CBAB	
CN1C[C@@H](C(=O)NCCCn2ccnc2)CC1=O	46116099	WYOYFTKMAUCWRL-JTQLQIEISA-N	250.302	-0.132	0	40	CBAB	
Cc1cc(C(=O)NCCCO)nc(N2CCOCC2)n1	71195507	CRENLYITVROXHC-UHFFFAOYSA-N	280.328	-0.266	0	40	CBAB	
CO[C@@]1(C)O[C@@H]2CNC[C@H](CO)[C@H]2O[C@]1(C)OC	96031847	LBTYPGPLIYRPER-JCIQBVFBSA-N	261.318	-0.293	0	40	CBAB	in-vitro
Cc1noc(-c2ccn3c(=O)n(CC(=O)O)nc3c2)n1	96530639	JUGLZNXOMXQGCA-UHFFFAOYSA-N	275.224	-0.061	0	40	CBAB	
O=C1C[C@@H](N2C(=O)[C@@H]3CCCC[C@H]3C2=O)C(=O)N1	104185601	JVWICMPQGGQIBC-BWZBUEFSSA-N	250.254	-0.423	0	40	CBAB	
O=C(NCCOCCN1C(=O)CCC1=O)c1cccnc1	575620175	QSHCGPKRRUFQAW-UHFFFAOYSA-N	291.307	-0.023	0	40	CBAB	
CC(=O)N1C(=O)N(C)[C@H]2[C@@H]1N(C)C(=O)N2C(C)=O	356421	PTCRLTDUDNUBEP-HTQZYQBOSA-N	254.246	-0.534	0	40	CBAB	
O=C(NC[C@@H]1CCCO1)N[C@@H]1CCS(=O)(=O)C1	2449820	VGTCBNGARGSJJE-BDAKNGLRSA-N	262.331	-0.348	0	40	CBAB	
O[C@@H]1[C@@H](n2cnc3c(=S)[nH]cnc32)OC[C@@H](O)[C@H]1O	4964111	BPIINOQXEGAJIX-KMPDEGCQSA-N	284.297	-0.900	0	40	CBAB	
Cc1cc(-c2nnc(SCC(N)=O)n2N)[nH]n1	9089052	ZNHPAQPYKZYABT-UHFFFAOYSA-N	253.291	-0.732	0	40	CBAB	
Cn1c(N)c(NC(=O)c2cccs2)c(=O)[nH]c1=O	11919887	ZYGJTXFPJCHMBU-UHFFFAOYSA-N	266.282	-0.030	0	40	CBAB	
Cn1ccc(C(=O)N[C@@H]2CCCCNC2=O)cc1=O	40521906	XEDRYGVISFNYOJ-SNVBAGLBSA-N	263.297	-0.216	0	40	CBAB	
O=C1CCCCN1CC(=O)N1CCN(C2CC2)C(=O)C1	75093296	NVEJABZPCCRNIZ-UHFFFAOYSA-N	279.340	-0.168	0	40	CBAB	
O=C(CN1C(=O)CCC1=O)N1CCC2(CC1)OCCCO2	75156620	VGAKCTXPPDCIEO-UHFFFAOYSA-N	296.323	-0.109	0	40	CBAB	
CC(=O)N[C@@H]1CCCN(CC(=O)N2CCOCC2)C1	95951773	ARVJPLZIHNPBMK-GFCCVEGCSA-N	269.345	-0.554	0	40	CBAB	
C[C@@H](CNC(=O)CC[C@H]1NC(=O)NC1=O)Cn1cccn1	97915190	LHJBXCDFQFLKET-VHSXEESVSA-N	293.327	-0.376	0	40	CBAB	
COCCN1C(=O)[C@@H]2[C@@H](c3cccnc3)NN(C)[C@H]2C1=O	107440178	CCQIONGKRYLMEZ-IJLUTSLNSA-N	290.323	-0.427	0	40	CBAB	
CNC(=O)[C@]1(C)CN(C(=O)C2CCNCC2)CCO1	257299449	RQCSZQRMIKTBRO-ZDUSSCGKSA-N	269.345	-0.651	0	40	CBAB	
CC(=O)N1C[C@@H]2OCCS(=O)(=O)N(CC(C)C)[C@@H]2C1	1534640178	PKESIYIVKJIFMT-NEPJUHHUSA-N	290.385	-0.096	0	40	CBAB	
O=C(C1CC1)N1CC2(C1)OC(=O)N1CCNC[C@@H]12	1549162736	VWBQGBGFXXQOLW-SECBINFHSA-N	251.286	-0.599	0	40	CBAB	
O=C(O)[C@H]1C(C2[C@@H](C(=O)O)[C@@H]2C(=O)O)[C@H]1C(=O)O	5975832	JXLRTYFTKJPHKN-DMMSKBKKSA-N	258.182	-0.951	0	40	CBAB	
CCC[C@@H]1NC(=O)N(Cc2nc(N)nc(N)n2)C1=O	14244352	RAAPCEGQRZDBRT-YFKPBYRVSA-N	265.277	-0.744	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1	20286668	GIICYIYUDMNOPJ-UHFFFAOYSA-N	273.314	-0.095	0	40	CBAB	
O=C(NCCNCCO)c1nc2ccccc2c(=O)[nH]1	20734006	CYUSPGRVRBVPQN-UHFFFAOYSA-N	276.296	-0.765	0	40	CBAB	
COc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1F	30319617	MAGPDMLDFWRAKW-UHFFFAOYSA-N	288.300	-0.045	0	40	CBAB	
Cc1cc(C(=O)NCCCC(N)=O)ccc1-n1cnnn1	43111187	ZGJVUTCBLAEVTA-UHFFFAOYSA-N	288.311	-0.034	0	40	CBAB	
C[C@@H](NC(=O)N[C@@H]1CCS(=O)(=O)C1)c1nncn1C	89913938	YOAGJLKNNYHAJW-HTQZYQBOSA-N	287.345	-0.638	0	40	CBAB	
O=C([C@@H]1CCCN(C[C@@H]2CO2)C1)N1CCOCC1	95097815	VSIHVJRZLXDJMU-VXGBXAGGSA-N	254.330	-0.044	0	40	CBAB	
CC(C)n1nccc1C(=O)N[C@H]1CN(C)C[C@H]1C(N)=O	257230275	GBNLRSADRRNNJK-ZJUUUORDSA-N	279.344	-0.391	0	40	CBAB	
CC1(C)OC[C@H]([C@@H]2OC(=O)C=C2OS(=O)(=O)O)O1	1705823	RTMPFXLVDQULMJ-HTRCEHHLSA-N	280.254	-0.233	0	40	CBAB	
CCOC(=O)CNC(=O)[C@@H](CO)NC(=O)c1ccccc1	3021050	LESWXOFAUJVWJR-LLVKDONJSA-N	294.307	-0.543	0	40	CBAB	biogenic
COC(=O)c1ccc(NC(=O)C(=O)NC[C@H](C)O)cc1	9993659	GTSWYQCKGLHXJG-QMMMGPOBSA-N	280.280	-0.091	0	40	CBAB	
NC(=O)CNS(=O)(=O)c1ccc(F)c(C(=O)O)c1	12896210	RVDZBXHTAXCYDI-UHFFFAOYSA-N	276.245	-0.713	0	40	CBAB	
CC1(C)OC[C@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2NN)O1	19169717	DTSRGPJWVRYWEE-ZOZBQHSOSA-N	274.317	-0.154	0	40	CBAB	
CCC(=O)[C@@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	48333496	GVSNHDBIIWAQJU-SSDOTTSWSA-N	264.285	-0.026	0	40	CBAB	
CNC(=O)CN1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1	75572679	NRVWEAJEYVPMTI-UHFFFAOYSA-N	291.355	-0.209	0	40	CBAB	
Cc1cccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	95450342	LXTYNTRIBRUQDS-WDEREUQCSA-N	290.362	-0.073	0	40	CBAB	
CNC(=O)NC(=O)[C@H](C)N1CCn2ccnc2C1	97201660	JCFXPXWMQFXFGC-QMMMGPOBSA-N	251.290	-0.457	0	40	CBAB	
COCCCN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@H]3C1=O	100746530	GMXUANDJYZKPIU-MPXOCVNLSA-N	267.281	-0.111	0	40	CBAB	
O=C(NCc1nnc2c(O)nccn12)c1ccc[n+]([O-])c1	244970166	HMMPGJYVZMTRLT-UHFFFAOYSA-N	286.251	-0.607	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2ccncc2)C[C@H]1C(N)=O	257215590	CQUIDTYOXWADAK-NSHDSACASA-N	276.296	-0.760	0	40	CBAB	
O=C(CCc1ccccc1)N[C@@H]1COC[C@@H](O)[C@H]1O	585285230	NLFPHMFBKITKRM-BZPMIXESSA-N	265.309	-0.144	0	40	CBAB	
COCCNC(=O)[C@@]12C[C@@H]1CCN2C(=O)c1cn(C)cn1	2056224977	LXQICWQWQJASSQ-IINYFYTJSA-N	292.339	-0.213	0	40	CBAB	
CO[C@H]1OC[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4946085	ZLVZLOLSENVJJX-QCNOEVLYSA-N	289.284	-0.643	0	40	CBAB	
OC[C@@H]1O[C@H](n2ccc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O	4975041	OYPIKKDDJHSVOA-RFOGZPIASA-N	283.309	-0.295	0	40	CBAB	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1C(F)(F)F	9214438	VSQQQLOSPVPRAZ-QYNIQEEDSA-N	296.201	-0.804	0	40	CBAB	biogenic,in-vitro
Cn1nc(C(=O)Nc2nc(CC(N)=O)cs2)ccc1=O	24963002	CXMVMRLQWUQBBC-UHFFFAOYSA-N	293.308	-0.483	0	40	CBAB	
CONC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1	30867042	MCQKSAJFLCFPKA-SNVBAGLBSA-N	262.269	-0.216	0	40	CBAB	
COC(=O)c1cn[nH]c1NC(=O)c1nccnc1C(=O)O	31808405	BGBFSVLVPSPDEH-UHFFFAOYSA-N	291.223	-0.063	0	40	CBAB	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[nH]c1=O	33493365	PISWNSOQFZRVJK-XLPZGREQSA-N	258.299	-0.145	0	40	CBAB	in-vitro
Cc1cc(CN(C)C(=O)C[C@H]2NC(=O)NC2=O)no1	42400889	PCIFXJLODOKUFR-MRVPVSSYSA-N	266.257	-0.460	0	40	CBAB	
C[S@](=O)c1ccc(C(=O)N2CCO[C@H](C(N)=O)C2)cc1	50854756	WLYORZXKOCOZRV-PRWKNARSSA-N	296.348	-0.250	0	40	CBAB	
CCCNc1ncc(CNCCNCCO)cn1	62718462	OMYVXZGCIGGMEL-UHFFFAOYSA-N	253.350	-0.030	0	40	CBAB	
CC(C)(C)OC(=O)N1C[C@H](O)[C@H](N2CCNCC2)C1	96944794	DTKJHUKORHLRIJ-MNOVXSKESA-N	271.361	-0.128	0	40	CBAB	
Cc1[nH]c2nc(C(=O)N3CCOCC3)nn2c(=O)c1Cl	100486572	LICLIUYNJYWJRR-UHFFFAOYSA-N	297.702	-0.148	0	40	CBAB	
CS(=O)(=O)N1C[C@H](C(=O)NC2CC2)[C@H]2OCC[C@H]21	108525528	TXTHRENBJNRDFR-IVZWLZJFSA-N	274.342	-0.686	0	40	CBAB	
CCS(=O)(=O)C[C@H]1CSc2nc(N)cc(=O)n21	217755209	OCYUBNABICCFOT-ZCFIWIBFSA-N	275.355	-0.093	0	40	CBAB	
Cc1cc(O)nc([C@@H]2CN(C(=O)CN(C)C)CCO2)n1	257260968	LFGRASFYIZBGBK-JTQLQIEISA-N	280.328	-0.048	0	40	CBAB	
COCC(=O)N[C@@H]1CN(CC2(O)CCCCC2)C[C@H]1O	257336862	YQICAHXLBFJLTF-VXGBXAGGSA-N	286.372	-0.511	0	40	CBAB	
COCCNC(=O)C1(n2cccn2)CCN(C(C)=O)CC1	2055773033	NBGZMRLBMZHANR-UHFFFAOYSA-N	294.355	-0.017	0	40	CBAB	
NC(=O)c1c(N)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]	4745409	CERXKUDOYOKRQA-UHFFFAOYSA-N	256.168	-0.934	0	40	CBAB	
C[C@@H](OC(=O)c1nccnc1N)C(=O)NC1CC1	5040478	RFGDKGSJHILFPA-ZCFIWIBFSA-N	250.258	-0.117	0	40	CBAB	
C/C(Cl)=C\Cn1c(NN)nc2c1c(=O)n(C)c(=O)n2C	5248652	GNXWODCLEXUBMR-GQCTYLIASA-N	298.734	-0.138	0	40	CBAB	
O=C1NC2=C(C(=O)NNC2)[C@@H](c2cccs2)N1	5937326	FTTMNFDBNDAUKB-MRVPVSSYSA-N	250.283	-0.010	0	40	CBAB	
Cn1cccc1C(=O)OCc1cc(=O)n(C)c(=O)n1C	10618615	GXUBQBFDTBYLTI-UHFFFAOYSA-N	277.280	-0.221	0	40	CBAB	
C[C@@H]1CCCN2C(=O)CN(N3CCOCC3)CC(=O)N12	19167097	MLCGDIZTMJGWKR-LLVKDONJSA-N	282.344	-0.696	0	40	CBAB	
CCOC(=O)C[C@@H](NCCN1CC1)C(=O)OCC	22859842	KAHGTDLJHIOLKD-SNVBAGLBSA-N	258.318	-0.224	0	40	CBAB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(N)=O	35132821	IQCXSRFZIJXGJG-LURJTMIESA-N	253.283	-0.401	0	40	CBAB	
Cc1cc(NC(=O)Cc2noc(C(=O)NCCO)n2)no1	40266670	DCZSGIOYTJPXGS-UHFFFAOYSA-N	295.255	-0.731	0	40	CBAB	
C[C@]1(NC(=O)c2cc[n+]([O-])cc2)CCS(=O)(=O)C1	42370080	WHYAUAFAPYLEQN-NSHDSACASA-N	270.310	-0.373	0	40	CBAB	
COCC[C@H](NC(=O)[C@H]1CC(=O)N(C(C)C)C1)C(=O)O	52785007	QGGUJNPPVJNDAE-UWVGGRQHSA-N	286.328	-0.151	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)N2CC[C@H](C(=O)O)C2)C[C@@H](C)O1	62119955	HGGBKPVXRDQQKO-AEJSXWLSSA-N	292.357	-0.253	0	40	CBAB	
CN(C)S(=O)(=O)NCCCOC[C@H]1CCCO1	65539511	YMHIXBZEBVWDIE-SNVBAGLBSA-N	266.363	-0.032	0	40	CBAB	
Cc1cnn(C[C@@H]2CN(CCS(C)(=O)=O)CCO2)c1	69445518	GTGSJMJNLWMXDD-LBPRGKRZSA-N	287.385	-0.063	0	40	CBAB	
CNC(=O)[C@]1(C)CN(C(=O)c2cnc(C)cn2)CCO1	72379622	DFWARARCNURHDA-ZDUSSCGKSA-N	278.312	-0.238	0	40	CBAB	
CC(=O)N1C[C@H]2OCCN(S(=O)(=O)C3CC3)C[C@H]2C1	96108056	ZIGWHNVAFVAOMU-ZYHUDNBSSA-N	288.369	-0.342	0	40	CBAB	
CN(C)CCNc1c(NC(C)(C)CO)c(=O)c1=O	101693009	QRWNYSIGSJZQOA-UHFFFAOYSA-N	255.318	-0.561	0	40	CBAB	
CCC(=O)OC[C@@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@@H]1O	104215205	LDGRMZBZTVVOOZ-OQCKYNKVSA-N	299.279	-0.874	0	40	CBAB	
O=CN[C@@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1	217403296	NACKGVBCWGRRCO-VXGBXAGGSA-N	268.338	-0.312	0	40	CBAB	
O=S1(=O)C[C@@H](O)[C@H](N(CCO)Cc2ccccc2)C1	218639151	HHWSZRHCIALLQU-CHWSQXEVSA-N	285.365	-0.361	0	40	CBAB	
CC(C)N1CCN(C(=O)Cn2cccn2)C[C@H]1C(N)=O	257299350	RPRBCLRPAFKQIQ-NSHDSACASA-N	279.344	-0.710	0	40	CBAB	
CNC(=S)NNS(=O)(=O)c1ccc(OC)cc1	3344676	VJWFSNHJOBLWFQ-UHFFFAOYSA-N	275.355	-0.018	0	40	CBAB	
CC(=O)Cn1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12	4370647	RHXXCOKAIHLVJZ-UHFFFAOYSA-N	289.295	-0.416	0	40	CBAB	
O=C1O[C@H]2[C@@H](O[C@@H](N(O)c3ccccc3)[C@@H]2O)[C@@H]1O	5760848	ORTDXXYQZQGRTH-NZHYYXIDSA-N	267.237	-0.746	0	40	CBAB	
CC(C)C(=O)NCCNC(=O)CN1CSCC1=O	21556932	VHNHYYKQPXGEFY-UHFFFAOYSA-N	273.358	-0.592	0	40	CBAB	
NC[C@H](O)COc1cccc(OC[C@@H](O)CN)c1	26896075	AGMKZAQPSDWBRB-UWVGGRQHSA-N	256.302	-0.917	0	40	CBAB	
CN(C)c1cccc(C(=O)N[C@@H](CO)C(=O)O)c1	36904798	DIGPZUKDSCFEKB-JTQLQIEISA-N	252.270	-0.072	0	40	CBAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccccc1	58218383	VLJRIHKBGDFPBG-UHFFFAOYSA-N	272.326	-0.191	0	40	CBAB	
CC(=O)N1CCN(C(=O)c2cscn2)C[C@H]1C(N)=O	72368632	FGFPHAZWLNDUAC-VIFPVBQESA-N	282.325	-0.699	0	40	CBAB	
Cc1nc(C)c(CC(=O)N2CC[C@H]3CNC[C@H]32)c(=O)[nH]1	77343989	ITRNPCWURULEMQ-CMPLNLGQSA-N	276.340	-0.250	0	40	CBAB	
O=C(CCn1cncn1)N[C@H]1CCc2nccn2C1	89884730	LICPAUISWFJOKQ-JTQLQIEISA-N	260.301	-0.004	0	40	CBAB	
CCOc1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)ncn1	225532772	HIIPEYNICBTBNJ-MRVPVSSYSA-N	285.325	-0.208	0	40	CBAB	
CN(C)S(=O)(=O)NCCn1nnc2ccccc2c1=O	238839843	HPHRTOIICUABMU-UHFFFAOYSA-N	297.340	-0.813	0	40	CBAB	
C[C@@]1(O)CNCC[C@H]1n1cnc2c(N)nc(N)nc21	257247321	IYLMAQGDGVVWAI-KSBSHMNSSA-N	263.305	-0.724	0	40	CBAB	
Cn1ncnc1CN1CCN(S(=O)(=O)C2CC2)CC1	528612933	ROLXWOBYOHOWKA-UHFFFAOYSA-N	285.373	-0.575	0	40	CBAB	
CC1(C)CNC(=O)[C@@H]1NS(=O)(=O)C[C@H]1CCCO1	585094133	GVVOTRKMEGXIOF-BDAKNGLRSA-N	276.358	-0.391	0	40	CBAB	
CN([C@@H]1CCCN(CC(N)=O)C1)S(=O)(=O)C1CC1	2086886949	IHOVOPYWNOGIFS-SECBINFHSA-N	275.374	-0.640	0	40	CBAB	
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)c1nc2ccccc2s1	4706009	IHLGCRTYBDAHIA-KATARQTJSA-N	299.304	-0.503	0	40	CBAB	in-vitro
Cn1c(=O)c2c(nc3n2C[C@@H](CF)O3)n(C)c1=O	13216898	GOUODNVINCUUFK-RXMQYKEDSA-N	254.221	-0.836	0	40	CBAB	
NC1=NC(=O)[C@@H]([C@@]2(O)C(=O)Nc3ccccc32)S1	17878216	VDRMAROPOXATEN-WRWORJQWSA-N	263.278	-0.217	0	40	CBAB	biogenic
CC(C)[C@H]1NC(=O)N(CCN2CCNCC2)C1=O	22026591	HQAXGDXGSSZRMK-SNVBAGLBSA-N	254.334	-0.532	0	40	CBAB	
Cc1cccc(N2Cc3nc(=O)n(CC(N)=O)n3C2=O)c1	36359915	ZWESDENJXSVTQA-UHFFFAOYSA-N	287.279	-0.173	0	40	CBAB	
C[C@H](OC(=O)c1cnn(C)c1)C(=O)N1CCNC1=O	39996344	LBWUAQNRNIDKGZ-ZETCQYMHSA-N	266.257	-0.483	0	40	CBAB	
O=C(Cn1nnnc1C1CCCC1)N1CCNC1=O	40555988	YHKJANCCBUJOGA-UHFFFAOYSA-N	264.289	-0.118	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H](NC(=O)c2cnns2)C1	49035675	HKSYETOGFLKCLF-SSDOTTSWSA-N	290.370	-0.308	0	40	CBAB	
CC(=O)NCCNC(=O)CN[C@H](C)[C@H](C)n1cc(C)cn1	69516612	XFXNUEYYYWRHJW-NEPJUHHUSA-N	295.387	-0.017	0	40	CBAB	
Cc1noc(C)c1CC(=O)N1CCO[C@@](C)(C(N)=O)C1	257295596	QZBVNSGSUMOARE-CYBMUJFWSA-N	281.312	-0.063	0	40	CBAB	
CN1C(=O)C(=C2C(=O)NC(=S)NC2=O)c2ccccc21	409116606	JRGNTRXFWXXTQN-UHFFFAOYSA-N	287.300	-0.053	0	40	CBAB	
O=C(CNS(=O)(=O)c1ccc(F)cc1)NCCO	409139670	CUFCSNDGGCRHDT-UHFFFAOYSA-N	276.289	-0.788	0	40	CBAB	
NC(=O)CN1CCO[C@](CO)(Cc2cccc(F)c2)C1	585275234	AVQAEFJXTOOKGC-CQSZACIVSA-N	282.315	-0.083	0	40	CBAB	
Cc1ccc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)cn1	585286374	XAWOIDXJHIKKMF-UTUOFQBUSA-N	266.297	-0.512	0	40	CBAB	
O=C(NCCCNC(=O)c1cnsn1)c1cnsn1	1791391	PUYQXNAWABCBLD-UHFFFAOYSA-N	298.353	-0.061	0	40	CBAB	
COc1nc(SCCO)nc(N2CCOCC2)n1	3671760	LVSMPUSBBFZBCG-UHFFFAOYSA-N	272.330	-0.199	0	40	CBAB	
O=c1[nH]cc(S(=O)(=O)N2CCc3ccccc32)c(=O)[nH]1	4479991	PXSBTNOSHXYBBA-UHFFFAOYSA-N	293.304	-0.185	0	40	CBAB	
O=C(CNC(=O)c1cccs1)NCC(=O)NC1CC1	6989768	RMDLYROSEVGJEH-UHFFFAOYSA-N	281.337	-0.127	0	40	CBAB	
CN1CCCN(S(=O)(=O)N2CCOCC2)CC1	48288910	NJUGEWRHBUHTMJ-UHFFFAOYSA-N	263.363	-0.799	0	40	CBAB	
O=C(O)CC[C@H]1CCCCN1C(=O)Cn1cnnn1	50921484	ZRVWIGJHWRFIIQ-SECBINFHSA-N	267.289	-0.081	0	40	CBAB	
O=C(O)Cn1c(=O)c2ccccc2n1CC(=O)O	67341845	FWBQRQPHXKLGGH-UHFFFAOYSA-N	250.210	-0.028	0	40	CBAB	
CC(=O)N1CCN(C(=O)[C@H](C)NCCn2cccn2)CC1	71879241	QCVCIRLMEJCCBQ-LBPRGKRZSA-N	293.371	-0.448	0	40	CBAB	
CNC(=O)c1cc(C)nc([C@]2(C)CCCN2C(=O)CN)n1	72388343	UXGUDDWZUZVNSC-AWEZNQCLSA-N	291.355	-0.059	0	40	CBAB	
CC[C@@H]1CN(C(=O)CN2CCC(=O)NC2=O)C[C@@H]1N(C)C	84735535	RIHIFTUPJDJCFG-MNOVXSKESA-N	296.371	-0.273	0	40	CBAB	
Cn1nc2n(c1=O)CCN(C(=O)Cc1ccccc1O)C2	95446894	PZNHPPZWQIVSIO-UHFFFAOYSA-N	288.307	-0.128	0	40	CBAB	
O=C(N[C@@H]1CN(c2cnccn2)C[C@H]1O)c1ccccn1	257234617	GUJQWFXUFIHTLP-VXGBXAGGSA-N	285.307	-0.149	0	40	CBAB	
Cn1nc(-c2cnccn2)cc1CNS(C)(=O)=O	390827513	YZJFCUGKKWRJGJ-UHFFFAOYSA-N	267.314	-0.074	0	40	CBAB	
CC(=O)N(C)[C@@H]1CC[C@@H](C(=O)N2CCOCC2)[C@@H]1O	585281447	XOJFTEGXKIVTNQ-UTUOFQBUSA-N	270.329	-0.537	0	40	CBAB	
O=C1CN(C2CN(c3ccnc(C4CC4)n3)C2)CCN1	1165114175	DWNFEDPXXYSLCZ-UHFFFAOYSA-N	273.340	-0.026	0	40	CBAB	
O=C(NCCn1cncn1)c1ccc2nccn2n1	1889151314	RLBSMZNWMNQDPA-UHFFFAOYSA-N	257.257	-0.249	0	40	CBAB	
COC(=O)C1=C(N)N2C(=O)CSC2=C(C(=O)OC)C1	201399	ORQIYBPVJSXTCF-UHFFFAOYSA-N	284.293	-0.307	0	40	CBAB	
O=C(O)C[C@H](C(=O)OC[C@@H]1CCCO1)N1CCOCC1	2248068	LDZSYQOAPFHKLC-WDEREUQCSA-N	287.312	-0.116	0	40	CBAB	
Cn1nc(C(=O)OCC(N)=O)c2ccccc2c1=O	3285825	SEPNENOPEQSLHA-UHFFFAOYSA-N	261.237	-0.424	0	40	CBAB	
CCc1cccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	6648811	ORTPIKXHHPMDKT-MRTXSQPYSA-N	284.308	-0.572	0	40	CBAB	
CC(C)(C)N1CN=C2SC(CO)(CO)C(=O)N2C1	19816783	SACPUEAJLKLRAP-UHFFFAOYSA-N	273.358	-0.330	0	40	CBAB	
OCCN1CCN(c2ccc(N3CCNCC3)nn2)CC1	26444421	SFMBINQJSXTGAC-UHFFFAOYSA-N	292.387	-1.000	0	40	CBAB	
CN1CCN(C(=O)CSc2nnnn2C)CC1	33856072	IMPZHJVBPFXYGU-UHFFFAOYSA-N	256.335	-0.924	0	40	CBAB	
O=C1CCCN1CCCNS(=O)(=O)N1CCOCC1	40488260	YYPJFMMNYROFTO-UHFFFAOYSA-N	291.373	-0.835	0	40	CBAB	
COC(=O)CN(CC(=O)NC(N)=O)Cc1ccccc1	58231463	IKTUCCSPDYAMJR-UHFFFAOYSA-N	279.296	-0.144	0	40	CBAB	
NC(=O)c1ccc(Sc2nncn2N)c(N)c1	70462385	BSMZARGFECCPJO-UHFFFAOYSA-N	250.287	-0.176	0	40	CBAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2nnnn2c1	79482921	WOKVCIGJEBDANC-MRVPVSSYSA-N	281.297	-0.959	0	40	CBAB	
COCCNC(=O)C(=O)NCC1(OC)CCSCC1	252549098	QUPVMUOLFVVPKF-UHFFFAOYSA-N	290.385	-0.223	0	40	CBAB	
C[C@@]1(C(=O)N2CCN(c3cnccn3)CC2)CNCCO1	257307171	SXMLERLZMONHSJ-AWEZNQCLSA-N	291.355	-0.496	0	40	CBAB	
N=C(N)NCCC[C@H](NC(=O)C1(N)CCCCC1)C(=O)O	2134096	QBMROCDIDUVASI-VIFPVBQESA-N	299.375	-0.519	0	40	CBAB	biogenic
CCN(CC)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	3142464	XVVIHDRIQRVVAZ-UHFFFAOYSA-N	261.303	-0.598	0	40	CBAB	
CNC(=O)NC(=O)Cn1nnc(-c2ccccc2)n1	4549234	PAPBDICHOJBZNA-UHFFFAOYSA-N	260.257	-0.204	0	40	CBAB	
Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H](CO)O2)c(=S)[nH]1	4803619	SCVJRXQHFJXZFZ-HCWXCVPCSA-N	283.313	-0.288	0	40	CBAB	
CCOC(=O)[C@@]12CCO[C@]1(OC)NC(=O)C=C2C(=O)OC	5395835	DYCZVGCXLLMQMJ-STQMWFEESA-N	299.279	-0.514	0	40	CBAB	
Nc1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)cc1	20502456	AHVYBGWKZIRESV-UHFFFAOYSA-O	283.137	-0.762	0	40	CBAB	
Cc1nn(C)c(C)c1C(=O)Nc1cc(=O)n(C)c(=O)n1C	27982807	CCPSIJDTCPOLKO-UHFFFAOYSA-N	291.311	-0.313	0	40	CBAB	
O=C(CN[C@@H]1CCS(=O)(=O)C1)OCC(F)(F)F	32501421	VCXAYLPYCPQMCC-ZCFIWIBFSA-N	275.248	-0.131	0	40	CBAB	
COc1ccc(NC(=O)C(=O)NCCCO)cn1	40267074	APJJBBOOCHXWKS-UHFFFAOYSA-N	253.258	-0.473	0	40	CBAB	
CC(C)NC(=O)CNC(=O)C(=O)Nc1ccccc1O	40288023	CPOJIESNTCHZGT-UHFFFAOYSA-N	279.296	-0.029	0	40	CBAB	
O=C1OCC[C@@H]1N1CCN(c2ccc3nncn3n2)CC1	71863642	ZNFFJNJQUYFABK-JTQLQIEISA-N	288.311	-0.438	0	40	CBAB	
NC(=O)[C@@H]1CNCCN1C(=O)COc1ccccc1	88662306	JYQPPRQSSWQXNB-NSHDSACASA-N	263.297	-0.649	0	40	CBAB	
O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCOCC1	102700443	KNCIBNQUOBMICK-GHMZBOCLSA-N	278.308	-0.204	0	40	CBAB	
O=C(N[C@@H]1CN(c2ccncn2)C[C@H]1O)c1cc[nH]n1	257275129	NOAGFTUIEJVUNQ-NXEZZACHSA-N	274.284	-0.821	0	40	CBAB	
CC(=O)N[C@@H]1CN(C(=O)c2ccc(C)nc2)C[C@H]1O	257317258	VJAMRWPWZCFWKY-VXGBXAGGSA-N	263.297	-0.289	0	40	CBAB	
O=C(CCOc1ccccc1)NC[C@@H]1COC[C@@H](O)[C@H]1O	585284512	JCVHIRXUQCSRSF-KYOSRNDESA-N	295.335	-0.060	0	40	CBAB	
CCN1C(=O)CO[C@@H]2CN(C(=O)[C@H]3[C@H]4COC[C@H]43)C[C@H]21	1565551750	RKVHPDDQXYIKSI-UYNYGYNWSA-N	280.324	-0.663	0	40	CBAB	
NC(=O)N[C@H]1C=C(Br)S(=O)(=O)C1	4977875	OZDCAPFLTOWHEC-VKHMYHEASA-N	255.093	-0.312	0	40	CBAB	
Cc1nn(C)cc1S(=O)(=O)NN1CCOCC1	6527399	YOCNLZGJFPOATC-UHFFFAOYSA-N	260.319	-0.746	0	40	CBAB	
COC(=O)Cn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O	6660995	HWHLRQVKYOCHRX-UHFFFAOYSA-N	292.251	-0.578	0	40	CBAB	
N[C@@H](CC(=O)O)c1cnc(N2CCOCC2)nc1	8730944	KSKVNTDCSRZNIL-VIFPVBQESA-N	252.274	-0.212	0	40	CBAB	
C[C@H](O)CN1CCN(CN(C[C@H](C)O)C[C@@H](C)O)CC1	19326848	SAMYSSLHBYZUEG-MELADBBJSA-N	289.420	-0.994	0	40	CBAB	
CCNC(=O)NC(=O)[C@@H](C)N(C)CC(=O)N1CCCC1	24989151	JOSGZDMGEYCRRJ-SNVBAGLBSA-N	284.360	-0.225	0	40	CBAB	
C[C@@]1(NC(=O)c2cc[n+]([O-])cc2)CCS(=O)(=O)C1	42370083	WHYAUAFAPYLEQN-LLVKDONJSA-N	270.310	-0.373	0	40	CBAB	
O=C(NCc1cc[nH]n1)N[C@@H]1CCS(=O)(=O)C1	48250457	WWEXYENRRKUHQL-MRVPVSSYSA-N	258.303	-0.604	0	40	CBAB	
CS(=O)(=O)CCN1C(=O)N[C@]2(CCSC2)C1=O	49001975	LQGBNLHRQKTRBF-VIFPVBQESA-N	278.355	-0.542	0	40	CBAB	
CC1(C)OC[C@@H](CNC(=O)N[C@@H]2CCS(=O)(=O)C2)O1	95444207	BXUXSFNCNBMRTM-RKDXNWHRSA-N	292.357	-0.376	0	40	CBAB	
Cc1nc([C@@H](C)NS(=O)(=O)N2CCO[C@H](C)C2)no1	97230431	CGJKARWKJGDAHV-HTQZYQBOSA-N	290.345	-0.006	0	40	CBAB	
CC(C)N1CCN(C(=O)c2cnco2)C[C@H]1C(N)=O	257304885	SNNAWLSXYMPUGL-VIFPVBQESA-N	266.301	-0.305	0	40	CBAB	
CCCNC(=O)N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O	514289449	UQZSXWJBWRHTRK-SDDRHHMPSA-N	287.360	-0.844	0	40	CBAB	biogenic,in-vitro
COc1ccc(C)cc1CC(=O)N[C@@H]1COC[C@@H](O)[C@H]1O	585286378	XBLGNRDPZRVUKO-JMSVASOKSA-N	295.335	-0.217	0	40	CBAB	
COCCNC(=O)[C@]12C[C@H]1CCN2C(=O)c1cn(C)cn1	2056224979	LXQICWQWQJASSQ-YGRLFVJLSA-N	292.339	-0.213	0	40	CBAB	
Cc1ccc(Cn2nnc3c(=O)n(CC(N)=O)cnc32)cc1	252708	CXGKVTLGLHSIGG-UHFFFAOYSA-N	298.306	-0.170	0	40	CBAB	
CC[C@H](C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO	543636	RLEBOEYLQHLOKD-ZETCQYMHSA-N	281.316	-0.374	0	40	CBAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCO)cc1	2566691	VUYBWFBHHFQGDM-UHFFFAOYSA-N	258.299	-0.084	0	40	CBAB	
CNC(=O)NC(=O)COC(=O)CN1CCCCCC1=O	5539521	AZWNXIOYJRZPHE-UHFFFAOYSA-N	285.300	-0.612	0	40	CBAB	
CCn1c(N)c(C(=O)CN2CCO[C@@H](C)C2)c(=O)[nH]c1=O	40479488	GNPMWNUVRUHFMY-QMMMGPOBSA-N	296.327	-0.958	0	40	CBAB	
O=C(CCCNc1ncccn1)N[C@@H]1CCS(=O)(=O)C1	45768789	PWFGWBGPDDGELQ-SNVBAGLBSA-N	298.368	-0.028	0	40	CBAB	
COCCCNC(=O)[C@H](C)N1CCN(C[C@@H](C)O)CC1	71877394	XJVLFXOIVQPNCX-OLZOCXBDSA-N	287.404	-0.474	0	40	CBAB	
O=C1CN(C(=O)c2cccnc2)CCN1C[C@H]1CO1	95097851	BDRCDEDYTXADRM-NSHDSACASA-N	261.281	-0.235	0	40	CBAB	
CC(C)(C)OC(=O)N[C@@H](C(=O)O)[C@H](O)CC(=O)O	208060693	ZMUMAEIDTULRJZ-IYSWYEEDSA-N	263.246	-0.200	0	40	CBAB	
O=C([C@@H]1CCc2n[nH]c(=O)cc2C1)N1CCNCC1	217568352	LIGZYNOEKSOZKX-SECBINFHSA-N	262.313	-0.693	0	40	CBAB	
C[C@@H](CNS(=O)(=O)C1CC1)N(C)S(=O)(=O)C1CC1	252510474	ZLQHOLAXZSEVLM-QMMMGPOBSA-N	296.414	-0.119	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN1S(=O)(=O)c1ccccc1	257258073	KSIBWCNQHXFAEY-LBPRGKRZSA-N	297.380	-0.263	0	40	CBAB	
O=C(O)[C@H]1COCCN1C(=O)c1ccc2nncn2c1	262450370	HFQFPMXZHUMIPB-SECBINFHSA-N	276.252	-0.345	0	40	CBAB	
CNC(=O)NC(=O)CCn1nnn(-c2cccs2)c1=O	31793931	UCZMSZRGWPAAGS-UHFFFAOYSA-N	296.312	-0.664	0	40	CBAB	
C[C@@H](CNc1ccc2nnnn2n1)N1CCOCC1	40511161	BXFGPWFJBPYWMK-VIFPVBQESA-N	263.305	-0.348	0	40	CBAB	
O=C(NCCn1ccnc1)N[C@@H]1CCS(=O)(=O)C1	42872790	YZDMEKPBOURSND-SECBINFHSA-N	272.330	-0.631	0	40	CBAB	
O=C(Cn1cnnn1)N(C[C@H]1CCOC1)C1CC1	44941288	VKUVALUFSAEFES-SECBINFHSA-N	251.290	-0.299	0	40	CBAB	
C[C@H](C(N)=O)N1CCC(NC(=O)c2cnn(C)c2)CC1	44950370	RQAFWNJZUPFLOL-SECBINFHSA-N	279.344	-0.512	0	40	CBAB	
CN(C)S(=O)(=O)NCC(=O)NCc1ccco1	45798545	LWHOJFRUPLERMV-UHFFFAOYSA-N	261.303	-0.708	0	40	CBAB	
C[C@@H](CNC(=O)[C@H]1CCCCN1S(C)(=O)=O)C(=O)O	54310932	AWDWGNQLOHGSMA-DTWKUNHWSA-N	292.357	-0.363	0	40	CBAB	
CCOCCN[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1	89987002	PDKNCDUCFIUQKX-NEPJUHHUSA-N	276.402	-0.126	0	40	CBAB	
Cc1ncsc1CN1CCN2C(=O)C(=O)NC[C@@H]2C1	91866885	SOGUXUMTFAOJAL-SECBINFHSA-N	280.353	-0.406	0	40	CBAB	
CN1CCN(CC(=O)NC[C@@H]2CCCS2)CC1=O	95942159	XKJDIFZJSPLAGJ-JTQLQIEISA-N	271.386	-0.228	0	40	CBAB	
CNC(=O)CN1CCOC[C@@]2(CCCN(C(C)=O)C2)C1	96076389	YKCGQNFLCGIRBT-AWEZNQCLSA-N	283.372	-0.307	0	40	CBAB	
COCCN1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	100001861	WXTPPDPYUDOHOC-SREGZZRCSA-N	253.254	-0.501	0	40	CBAB	
C[C@H]1COCCN1S(=O)(=O)N1CCCC[C@H]1C(=O)O	106104033	KDNQVQWMYZUJST-UWVGGRQHSA-N	292.357	-0.109	0	40	CBAB	
O=C(c1c[nH]c(=O)[nH]1)N1CC[C@H](Oc2cccnn2)C1	225414657	IGDMUCYTFGNWRU-QMMMGPOBSA-N	275.268	-0.214	0	40	CBAB	
O=S(=O)(N[C@H]1CCn2nccc2C1)N1CCOCC1	244986122	JHCONQJYCUQUII-JTQLQIEISA-N	286.357	-0.636	0	40	CBAB	
NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)c1cncs1	257284742	PECFOHTUUIXQEY-SFYZADRCSA-N	268.342	-0.050	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(C(=O)Cc2c(C)n[nH]c2C)CCO1	257287803	PROCURMQEZHNCA-CQSZACIVSA-N	294.355	-0.067	0	40	CBAB	
CCN(C(=O)c1cccc(NC)n1)[C@@H]1COC[C@@H](O)[C@H]1O	643585339	ADSKUXZGQZYNPP-WZRBSPASSA-N	295.339	-0.294	0	40	CBAB	
CC(=O)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C2CC2)nn1	1549160446	CVWVQCNLWXJWPS-QJPTWQEYSA-N	266.301	-0.580	0	40	CBAB	
Cn1c(=O)c2c(nc(Cl)n2C[C@H]2CO2)n(C)c1=O	164051	JALJPBUMHBYGDH-YFKPBYRVSA-N	270.676	-0.514	0	40	CBAB	
COc1ccc2c(c1)C=C1C(=O)NC(=O)N[C@@]1(O)O2	3013266	XRXCYRGOUSANBE-LBPRGKRZSA-N	262.221	-0.044	0	40	CBAB	
CN(C)c1nc(S(=O)(=O)N(C)C)nc2[nH]cnc12	17315536	NLPMUTNIJWXJOX-UHFFFAOYSA-N	270.318	-0.331	0	40	CBAB	
O=C(O)[C@H]1CS(=O)(=O)CN1C(=O)c1ccco1	26421477	LVPPZINTABBQKW-ZCFIWIBFSA-N	259.239	-0.439	0	40	CBAB	
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	28571315	FHAQINGPLIOVHX-YRKGHMEHSA-N	283.263	-0.613	0	40	CBAB	
CC(C)[C@@H]1NC(=O)N([C@@H]2CCS(=O)(=O)C2)C1=O	32087771	DQZKNALXCJGLLY-SFYZADRCSA-N	260.315	-0.250	0	40	CBAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@H]2CSCN2)C1	37811502	TXLSHRFOPZXDPI-DTWKUNHWSA-N	293.414	-0.811	0	40	CBAB	
CC(=O)N[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2C(=O)O)C1	37832920	ABYGQSMFNBOJIC-UTLUCORTSA-N	254.286	-0.166	0	40	CBAB	
O=C1C[C@@H](C(=O)NCCNC(=O)c2ccccc2)CN1	65402621	XSXGYPYSPSTKPQ-LLVKDONJSA-N	275.308	-0.331	0	40	CBAB	
C[C@@H](NC[C@H]1CN(C)CCO1)C(=O)N1CCCC1	69493327	HCLPSIAEWGVHEN-NEPJUHHUSA-N	255.362	-0.083	0	40	CBAB	
COc1ccnc(N2CCO[C@@H](Cn3cncn3)C2)n1	69814014	DBRJDMCXZUKDBW-SNVBAGLBSA-N	276.300	-0.018	0	40	CBAB	
C[C@H]1Oc2ccccc2N(CC(=O)NOCC(=O)O)C1=O	71820230	XMHNUZXTSOUTPA-MRVPVSSYSA-N	294.263	-0.067	0	40	CBAB	
CCCCO[C@H](C)C(=O)N1CCN(CC(N)=O)CC1	71831214	FBJDSWQGIUBDGB-LLVKDONJSA-N	271.361	-0.179	0	40	CBAB	
Cn1ccc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)n1	72355278	NSMKBJUXRARDGC-LLVKDONJSA-N	252.274	-0.864	0	40	CBAB	
C[C@@]1(C(=O)N2CCOCC2)CN(c2ccncn2)CCO1	72379760	ZIWLPAYVZBSCJO-AWEZNQCLSA-N	292.339	-0.069	0	40	CBAB	
Cn1cc(N)c(C(=O)NCCN2CCOCC2)n1	87863039	FSSGWOAOURVCAC-UHFFFAOYSA-N	253.306	-0.936	0	40	CBAB	
O=C(O)c1cn(CC(=O)N2CCSCC2)nn1	90715553	XAGOMEKVBRJGEO-UHFFFAOYSA-N	256.287	-0.448	0	40	CBAB	
CCC(=O)N1CCO[C@]2(COCCN(CC(=O)NC)C2)C1	96076662	VAJYLJCKABEYGF-AWEZNQCLSA-N	299.371	-0.928	0	40	CBAB	
CCN1CC(=O)NC[C@@]12CCN(C(=O)c1ccno1)C2	96238264	YOVYOZFVRRPAJU-CYBMUJFWSA-N	278.312	-0.289	0	40	CBAB	
O=C(NCc1ccco1)[C@@H]1C[C@H]2CN(CCO)C[C@H]1O2	247800468	VFZNECMHFATPMG-YNEHKIRRSA-N	280.324	-0.023	0	40	CBAB	
COc1ncc(CN2CC[C@@H]3OCC(=O)N[C@H]3C2)cn1	257260886	LEXMSJPCVHNBSI-QWRGUYRKSA-N	278.312	-0.426	0	40	CBAB	
COC(=O)CN1[C@@H]2C[C@H](O)C[C@H]1C[C@@H](C(=O)OC)C2	263584231	NFNRIFFHIZTOMV-SGXNHWHWSA-N	271.313	-0.064	0	40	CBAB	
CO[C@H]1CN(C(=O)c2cnn(C)c2)C[C@@H]1CC(N)=O	585276005	KKJFCCUKIRQEAD-WPRPVWTQSA-N	266.301	-0.618	0	40	CBAB	
COCCNC(=O)NC(=O)COc1ccccc1C(N)=O	9248026	RHTSAMTXYAWZEH-UHFFFAOYSA-N	295.295	-0.364	0	40	CBAB	
Cc1cccn2c(=O)c(C(=O)NCCCO)c(O)nc12	9830112	AANUOFBSHPQFSL-UHFFFAOYSA-N	277.280	-0.179	0	40	CBAB	
Cn1nnc2c(=O)n(CC(=O)NC3CCCCC3)cnc21	12443936	LXAXKYJVCPUNBA-UHFFFAOYSA-N	290.327	-0.026	0	40	CBAB	
O=C(NCCc1ccc2c(c1)OCCO2)[C@@H]1C[C@H](O)CN1	20434158	SMQRFZFVOKCHNG-RYUDHWBXSA-N	292.335	-0.161	0	40	CBAB	
Cc1nn(C)cc1[C@H]1[C@@H](C(N)=O)[C@H](C)Nc2ncnn21	36621271	OUHGTOJCCYQMHG-HGNGGELXSA-N	275.316	-0.175	0	40	CBAB	
CN(CCC(=O)O)C(=O)[C@H]1CCCN1S(C)(=O)=O	37931965	JUTMTTDWZJBGAT-MRVPVSSYSA-N	278.330	-0.657	0	40	CBAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)OCCOCCO	40168522	LVCCEMBSXJKGBI-SECBINFHSA-N	281.330	-0.844	0	40	CBAB	
Cc1noc(C)c1CN(C)C(=O)CNS(C)(=O)=O	57031790	OYVMNPQKTWGSHA-UHFFFAOYSA-N	275.330	-0.201	0	40	CBAB	
Cc1cnn(C[C@@H](C)NC[C@@H](O)CN2CCOCC2)c1	71876971	RPERJPUQFQWPNT-ZIAGYGMSSA-N	282.388	-0.137	0	40	CBAB	
C[C@H](C(=O)NCCN)N1C(=O)c2ccccc2C1=O	74319822	JQDWKFUYPKFJKC-MRVPVSSYSA-N	261.281	-0.254	0	40	CBAB	
O=C1C[C@@H](NS(=O)(=O)c2cccc(F)c2)CN1	75158339	KYEBXDFGDGDVBE-MRVPVSSYSA-N	258.274	-0.008	0	40	CBAB	
O=C(c1nnn(-c2ccccc2)n1)N(CCO)CCO	75163262	XFPAYIVSIMIZSD-UHFFFAOYSA-N	277.284	-0.911	0	40	CBAB	
CC(C)S(=O)(=O)CC(=O)N1CCN(C[C@@H](C)O)CC1	75602953	AFBLEWZHJHAFCG-LLVKDONJSA-N	292.401	-0.665	0	40	CBAB	
Cc1nn(C)cc1S(=O)(=O)CCN1CCNCC1	96524245	ZSZSMKWCFIANIV-UHFFFAOYSA-N	272.374	-0.593	0	40	CBAB	
CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(S(C)(=O)=O)C1	205689544	NEGBECDIDOXYIV-ZETCQYMHSA-N	293.370	-0.438	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)C1(CN)CN	218132123	ZPFCMPLLJUFSCQ-RYUDHWBXSA-N	298.364	-0.171	0	40	CBAB	
O=C1CC[C@@H](C(=O)N2CC(Oc3cccnc3)C2)N1	238871248	MYRBVJWEGGKKKQ-NSHDSACASA-N	261.281	-0.050	0	40	CBAB	
CN(CCO)[C@H]1[C@H](N)C[C@@H](Oc2ccccc2)[C@@H]1O	257215528	CQOMBUPLNUVTPG-MQYQWHSLSA-N	266.341	-0.181	0	40	CBAB	
Cc1cc(N2CC[C@@](F)(C(N)=O)C2)n2ncnc2n1	1888842692	SWNBMNJVPSIENG-NSHDSACASA-N	264.264	-0.164	0	40	CBAB	
Cc1cc(N2C[C@@H]3C(=O)N(C)C(=O)[C@H]3C2)n2ncnc2n1	1888842909	DINRNZDCFGEQSL-IUCAKERBSA-N	286.295	-0.516	0	40	CBAB	
COc1cc(N2CCO[C@H](C(=O)NC3CC3)C2)ncn1	1889077152	DEEQLTHPDCWYFW-JTQLQIEISA-N	278.312	-0.031	0	40	CBAB	
O=C(O)/C=C/C(=O)NN1C(=O)c2ccccc2C1=O	116534	WRVJSYIFBDBZJF-AATRIKPKSA-N	260.205	-0.045	0	40	CBAB	
Cc1ccc(N(C[C@H](O)[C@H](O)[C@H](O)CO)N=O)cc1C	4023117	CFMVTIZLSNKVCX-XQQFMLRXSA-N	284.312	-0.134	0	40	CBAB	biogenic
COC(=O)c1cn(N2CCOCC2)cc(C(=O)OC)c1=O	4770217	CMAQAJMOCNZXDF-UHFFFAOYSA-N	296.279	-0.610	0	40	CBAB	
Cc1oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2c1C	6660366	IERMZJFDQJMJJO-UHFFFAOYSA-N	292.295	-0.060	0	40	CBAB	
COc1ccnc(N2CCN(S(C)(=O)=O)CC2)n1	16738420	AHFCLLKNPXXHOX-UHFFFAOYSA-N	272.330	-0.433	0	40	CBAB	
CNC(=O)NC(=O)[C@@H](C)N1CCC2(CC1)OCCO2	28077406	GPDMMUBAEXPPCP-SECBINFHSA-N	271.317	-0.331	0	40	CBAB	
COC(=O)[C@H](CO)NS(=O)(=O)Cc1ccccc1	36818152	XVDPLHHMJIKENG-JTQLQIEISA-N	273.310	-0.360	0	40	CBAB	
CC(C)C(=O)N1CCN([C@H](C)C(=O)NC(N)=O)CC1	40460659	FEYKVDYSWROMCA-SECBINFHSA-N	270.333	-0.630	0	40	CBAB	
CN(CCO)S(=O)(=O)c1ccc(CCN)cc1	44594478	MWAOOMHDJAULSA-UHFFFAOYSA-N	258.343	-0.199	0	40	CBAB	
C[C@H]1CN(C(=O)CCNS(C)(=O)=O)C[C@H](C)O1	44916021	IBNWCQMXVNFVJR-IUCAKERBSA-N	264.347	-0.439	0	40	CBAB	
CNC(=O)Cn1nc(CC(=O)O)c2ccccc2c1=O	62702145	GVEKCGINRNUHLM-UHFFFAOYSA-N	275.264	-0.230	0	40	CBAB	
Cc1nn(C)c(N(C)C)c1CNCCS(C)(=O)=O	65608158	MCHMUPKGZVBCNQ-UHFFFAOYSA-N	274.390	-0.071	0	40	CBAB	
Cn1cc(S(=O)(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cn1	95093760	PSMQEAXIAGPFET-AOOOYVTPSA-N	270.358	-0.350	0	40	CBAB	
O=C(CCN1C(=O)c2nccnc2C1=O)N=c1[nH]cc[nH]1	95473085	DOUUDFXAUIXBQB-UHFFFAOYSA-N	286.251	-0.754	0	40	CBAB	
CC(C)(CC(N)=O)NC(=O)CNC(=O)c1ncccc1O	95939140	CTMNYLDHNJLAHD-UHFFFAOYSA-N	294.311	-0.713	0	40	CBAB	
CNC(=O)CO[C@H]1CO[C@]2(CCN(C(=O)COC)C2)C1	96072316	MBWBYZGPDOCXSD-ZWNOBZJWSA-N	286.328	-0.845	0	40	CBAB	
O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NCCN1CCOCC1	100272211	IEMXWVSGLVQIFE-RVMXOQNASA-N	294.351	-0.042	0	40	CBAB	
CO[C@@H]1CCC[C@@H](N(C)C(=O)CNC(C)=O)[C@H]1O	257200775	AEVINKGMHGJRBX-CKYFFXLPSA-N	258.318	-0.491	0	40	CBAB	
CN([C@H]1CC2(CCNCC2)OC[C@]1(C)O)S(C)(=O)=O	257217614	CZTHFRDFMZSDQD-QWRGUYRKSA-N	292.401	-0.460	0	40	CBAB	
CN(C)C[C@@]1(O)CCN(C(=O)[C@H]2CCCN(C)C2)C1	257246451	IUEUEUMEZGRCCJ-JSGCOSHPSA-N	269.389	-0.147	0	40	CBAB	
COc1ccccc1CC(=O)N1CCN(C)[C@@H](C(N)=O)C1	257320591	VXMMJYAXKIHAJS-GFCCVEGCSA-N	291.351	-0.134	0	40	CBAB	
CCOC(=O)NC(=O)Nc1no[n+]([O-])c1C(=O)OC	1423666	RYXLJVBRVQFTKR-UHFFFAOYSA-N	274.189	-0.627	0	40	CBAB	
O=C1C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C(=O)N1	1576458	KERLHDYJLNJDOK-MWLCHTKSSA-N	272.260	-0.166	0	40	CBAB	
CCN(CCO)C[C@H](O)Cn1cnc2c(N)ncnc21	1588042	SCFCBGSIBWJWTB-VIFPVBQESA-N	280.332	-0.916	0	40	CBAB	
CC(=O)c1ccc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1	4037532	PUVMKNXMLUAURC-LPWJVIDDSA-N	267.281	-0.260	0	40	CBAB	
OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@H]1O	8602825	XHRJGHCQQPETRH-XJCFNFQFSA-N	286.675	-0.909	0	40	CBAB	in-vitro
CC(C)CN1CCO[C@@H](CNC(=O)CN(C)CCO)C1	11483983	SCXHGZPHVBFGAF-ZDUSSCGKSA-N	287.404	-0.617	0	40	CBAB	
Cc1n[nH]c(C)c1S(=O)(=O)N1CCO[C@H](CN)C1	11887627	HZIFYVCZIKEJCM-SECBINFHSA-N	274.346	-0.625	0	40	CBAB	
COCCCN1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21	40166575	IVQVMUUPTYURLW-JGVFFNPUSA-N	264.372	-0.621	0	40	CBAB	
O=S1(=O)CC[C@H](CNC(=S)OC[C@@H]2CO2)C1	40168266	GYGNWHVZBQREQZ-SFYZADRCSA-N	265.356	-0.289	0	40	CBAB	
Cc1nnc2n1C[C@H](Nc1ccc3nnnn3n1)CC2	65567014	TZTOZGPZYAUUSL-MRVPVSSYSA-N	271.288	-0.154	0	40	CBAB	
Cc1cnc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)cn1	72379619	JXVUNSJWVBLNAN-GFCCVEGCSA-N	264.285	-0.499	0	40	CBAB	
CCO[C@H]1C[C@@H](O)C12CCN(CC(=O)NC)CC2	96421806	NCWQYTOYBOHXGU-MNOVXSKESA-N	256.346	-0.016	0	40	CBAB	
CC(=O)N[C@H]1CCN(c2ncccn2)CC[C@@H]1O	257218149	DCAULQUNXBPMJK-QWRGUYRKSA-N	250.302	-0.058	0	40	CBAB	
CCCCC1([C@@H](CO)OCC)C(=O)NC(=O)NC1=O	5523732	AYYVWQGOLRBYKA-MRVPVSSYSA-N	272.301	-0.074	0	40	CBAB	
Cn1c(N)c([C@H]2OC(=O)c3ccccc32)c(=O)[nH]c1=O	9355663	FNEHKOZUGDEQOX-VIFPVBQESA-N	273.248	-0.084	0	40	CBAB	
CCn1cc(C(=O)NCCN2CCOCC2)cn1	27938193	AKMMHDUFTQDZRI-UHFFFAOYSA-N	252.318	-0.035	0	40	CBAB	
CCC(=O)N(CC(=O)OC)[C@H]1CCS(=O)(=O)C1	32641278	LMNBRPMOECXSJW-QMMMGPOBSA-N	263.315	-0.415	0	40	CBAB	
O=C1C=C[C@@H](O)[C@@H]([C@@H](O)[C@H](O)c2ccccc2)O1	35464718	AWCDBKHWVKLXEE-XEZLXBQYSA-N	250.250	-0.077	0	40	CBAB	biogenic,in-vitro
CS(=O)(=O)NC(=O)CCn1cnc2ccccc2c1=O	40543898	VKQDQRWAIHFEIX-UHFFFAOYSA-N	295.320	-0.138	0	40	CBAB	
CSCC[C@@H](NC(N)=O)C(=O)N1CCN(C)C[C@@H]1C	89937821	AAIREPRIYSAABE-VHSXEESVSA-N	288.417	-0.061	0	40	CBAB	
CS(=O)(=O)N1CCn2cc(Cn3cncn3)nc2C1	96100561	HDWFQPDUAJHUIV-UHFFFAOYSA-N	282.329	-0.702	0	40	CBAB	
CS(=O)(=O)C1CCN(S(=O)(=O)C2CC2)CC1	96103391	XKOHKHGFXNQCNJ-UHFFFAOYSA-N	267.372	-0.012	0	40	CBAB	
O=C(CN1CCn2ccnc2C1)N1CCOCC1	97201301	BHGYZLQQMKUOEV-UHFFFAOYSA-N	250.302	-0.443	0	40	CBAB	
Cc1cnc(CNC(=O)[C@@H]2C[C@@]3(CNCCO3)CO2)nc1	2056226129	KXISMMDHJXVWDN-SMDDNHRTSA-N	292.339	-0.451	0	40	CBAB	
N[C@@H](Cc1cccc(C[C@@H](N)C(=O)O)c1)C(=O)O	1834295	DZCMRCRDZVWADN-AOOOYVTPSA-N	252.270	-0.405	0	40	CBAB	biogenic
CCOC(=O)CCCCC(=O)N[C@@H](CO)C(=O)NC	3159328	XZPLFUIQKNKIRK-VIFPVBQESA-N	274.317	-0.667	0	40	CBAB	
C[C@@H](NC(N)=O)C(=O)NCC(=O)OCc1ccccc1	3342628	QJKBBBKDEIRKIS-SECBINFHSA-N	279.296	-0.097	0	40	CBAB	
O=C1C[C@@H](C(=O)O)c2c(nc(N3CCOCC3)[nH]c2=O)N1	12390331	IJOVGHIIMNSTDU-ZCFIWIBFSA-N	294.267	-0.883	0	40	CBAB	
Cc1nc2n(n1)[C@H](C(=O)NC[C@H]1CCCO1)CC(=O)N2	17008092	GIOWTLYFWVQVRU-BDAKNGLRSA-N	279.300	-0.235	0	40	CBAB	
Nc1nccnc1C(=O)NCCNC(=O)c1ccco1	23041688	PYVIBFBUFNTWDJ-UHFFFAOYSA-N	275.268	-0.188	0	40	CBAB	
CCCNC(=O)CN1CCN(C(=O)N(C)C)CC1	29925166	AIAQVDYROLWPFK-UHFFFAOYSA-N	256.350	-0.188	0	40	CBAB	
C[C@H](O)CNC(=O)c1ccc(OCC(N)=O)cc1	35203467	NZKQTMGOPCTABS-QMMMGPOBSA-N	252.270	-0.339	0	40	CBAB	
Cc1cc(C(=O)N2CCOCC2)nn1CC(=O)O	44831554	OMGDLUSWRJZKCX-UHFFFAOYSA-N	253.258	-0.251	0	40	CBAB	
NC(=O)CN1C(=O)c2ccccc2CS1(=O)=O	58394170	XEKYPNZFCDJMGV-UHFFFAOYSA-N	254.267	-0.543	0	40	CBAB	
CC(=O)N1CCCC[C@@H]1CC(=O)N1CCN(CCO)CC1	75604745	YBSPNZSCEWTTCF-CQSZACIVSA-N	297.399	-0.086	0	40	CBAB	
CC(C)Cn1cc(C(=O)NCCS(N)(=O)=O)cn1	180327045	ZNOIMJREDIGBKD-UHFFFAOYSA-N	274.346	-0.443	0	40	CBAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cccnn1	585288364	XQCDYFDURSALES-UTUOFQBUSA-N	281.312	-0.023	0	40	CBAB	
CCO[P@](=O)(O)CC(=O)N[C@@H](CC(=O)O)C(=O)O	1865661	GYKQVOROPQJYRE-YFKPBYRVSA-N	283.173	-0.748	0	40	CBAB	
Cn1c(N)c(C(=S)NC(=O)C(C)(C)C)c(=O)[nH]c1=O	2659336	VLAQKGDOFFNGMA-UHFFFAOYSA-N	284.341	-0.506	0	40	CBAB	
Cn1c(=O)c2c(ncn2CC(=O)c2ccc[nH]2)n(C)c1=O	6552595	ZXXBNUCXQROWLE-UHFFFAOYSA-N	287.279	-0.355	0	40	CBAB	
CCCNC(=O)Cn1cnc2c(nnn2CC)c1=O	13531533	CBRSFACRUDOGSX-UHFFFAOYSA-N	264.289	-0.466	0	40	CBAB	
CN(C[C@H](O)CN)S(=O)(=O)c1cccs1	19685581	HGBHVBTXCBIJKJ-SSDOTTSWSA-N	250.345	-0.312	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccn(C)n1	24480663	KTMIWQOWVBDVOL-UHFFFAOYSA-N	277.284	-0.324	0	40	CBAB	
CN(C(=O)NC[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	42864276	FSWFMSBGJIIFMV-NXEZZACHSA-N	276.358	-0.006	0	40	CBAB	
CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1CCS(=O)(=O)C1	48301537	GUAKJKCLSZNALJ-VHSXEESVSA-N	290.385	-0.302	0	40	CBAB	
Cc1ccc(C(=O)NC2CCS(=O)(=O)CC2)c(=O)[nH]1	75119880	XPBRARRUZRBANJ-UHFFFAOYSA-N	284.337	-0.010	0	40	CBAB	
CCS(=O)(=O)N1C[C@H]2CN(c3cnn(C)c3)C(=O)[C@H]2C1	96053675	KWZWRSSMKVWMNH-ONGXEEELSA-N	298.368	-0.336	0	40	CBAB	
O=C1O[C@H]2[C@H]3C[C@H]([C@@H]2N2C(=O)CCC2=O)[C@@H](C(=O)O)[C@@H]13	104019978	YJPMBTHSNPTICB-GLKAYXOUSA-N	279.248	-0.604	0	40	CBAB	
CCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	217351880	JNGCRSFIQPFOEQ-ZJUUUORDSA-N	276.358	-0.990	0	40	CBAB	
O=C1CO[C@H]2CCN(C(=O)c3ccncc3)C[C@@H]2N1	257214554	CMKRXVZWKPTDQA-QWRGUYRKSA-N	261.281	-0.189	0	40	CBAB	
CC(C)C(=O)Nc1ccn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	1078613	PDTIVAGPIHEWDX-NGZCFLSTSA-N	297.311	-0.522	0	40	CBAB	
O=[N+]([O-])n1ncc2nc3cnn([N+](=O)[O-])c3nc21	3075237	AINADWXMWMFLRP-UHFFFAOYSA-N	250.134	-0.744	0	40	CBAB	
COc1ccccc1C(=O)NCCNS(C)(=O)=O	8169142	CEDSCZWTTVEYFC-UHFFFAOYSA-N	272.326	-0.026	0	40	CBAB	
CC1=C(C(N)=O)[C@H](c2ccnn2C)N2NC=NC2=N1	13960863	DHJMJADROLEVOO-VIFPVBQESA-N	259.273	-0.561	0	40	CBAB	
CCS(=O)(=O)CCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O	17021695	HWAHRKQJXGSTRQ-JXUBOQSCSA-N	287.337	-0.417	0	40	CBAB	
O=c1[nH]c(N2CCN(CCO)CC2)nc2c1CCCC2	24252078	ADUXNCTVTZMVOL-UHFFFAOYSA-N	278.356	-0.237	0	40	CBAB	
CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C	26745398	CDBAPFXGWOQEHC-UHFFFAOYSA-N	287.341	-0.594	0	40	CBAB	
COC(=O)CN(C)C(=O)Cn1nc2ccccn2c1=O	35221538	UREBPPVWUJHUHG-UHFFFAOYSA-N	278.268	-0.873	0	40	CBAB	
NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H]2C(=O)O)cc1	37791703	DXPYWQKRSIJHAV-ZJUUUORDSA-N	298.320	-0.329	0	40	CBAB	
COC(=O)N1CCN(Cc2nnnn2C2CC2)CC1	44976289	BZQIJHQAMLTNTR-UHFFFAOYSA-N	266.305	-0.108	0	40	CBAB	
CN(CC(=O)N[C@@H]1CCCCNC1=O)Cc1cnn(C)c1	46037648	UZLFHSUULJRPJX-GFCCVEGCSA-N	293.371	-0.363	0	40	CBAB	
Cn1ccnc1CN1CCN(CCS(C)(=O)=O)CC1	69327635	UFUSKLUFYZAZCK-UHFFFAOYSA-N	286.401	-0.418	0	40	CBAB	
O=C(N[C@H]1CS(=O)(=O)C[C@H]1N1CCCC1)C1CC1	69442917	GODDFXRPHNELPC-WDEREUQCSA-N	272.370	-0.226	0	40	CBAB	
Cn1c(=O)c2ccc([C@@H]3CNCCO3)nc2n(C)c1=O	72344481	UHJBVMRXYRSPEM-JTQLQIEISA-N	276.296	-0.707	0	40	CBAB	
CNC(=O)[C@H]1CN(c2ccnc(C)n2)CCN1C(C)=O	72365985	UVOYQLVVAUQHAK-LLVKDONJSA-N	277.328	-0.432	0	40	CBAB	
Nc1nc(=O)[nH]c2nc(I)[nH]c12	1703616	YFWLFNDCGBHJIL-UHFFFAOYSA-N	277.025	-0.167	0	40	CBAB	
CSc1nc(N)c2c(n1)N(C)C=NS2(=O)=O	1752453	IHMDDIHFHVUQEH-UHFFFAOYSA-N	259.316	-0.053	0	40	CBAB	
OC[C@@H]1O[C@H](n2ccc3cncnc32)[C@@H](O)[C@@H]1O	4963968	AAVNIPCGOZFQJG-DKIAZLNASA-N	251.242	-0.957	0	40	CBAB	
Oc1nc(N2CCOCC2)nc2c1CCNCC2	19015098	HEUWIEJRLZZFDB-UHFFFAOYSA-N	250.302	-0.293	0	40	CBAB	
O=C(NCCNC(=O)c1ccco1)c1ccc(O)nn1	23041549	OVFYKDWXMTWKLB-UHFFFAOYSA-N	276.252	-0.065	0	40	CBAB	
Cc1occc(=O)c1OCc1noc(C(=O)NCCO)n1	32102518	NOKQCZCSXKNONU-UHFFFAOYSA-N	295.251	-0.368	0	40	CBAB	
CNC(=O)CN1CCC(NC(=O)c2ccc(=O)[nH]c2)CC1	40433101	AVKFQZRNKIRWIL-UHFFFAOYSA-N	292.339	-0.685	0	40	CBAB	
CN(c1ncnc2[nH]ncc12)[C@@H]1CCS(=O)(=O)C1	41121136	ZATAHPUXXPMVMQ-SSDOTTSWSA-N	267.314	-0.024	0	40	CBAB	
CN(Cc1cnn(C)c1)S(=O)(=O)N1CCOCC1	48343924	BFKKDKSXCKAETR-UHFFFAOYSA-N	274.346	-0.571	0	40	CBAB	
COCCN1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1	53439790	YEOWFCOOSYQIFD-LLVKDONJSA-N	290.385	-0.788	0	40	CBAB	
CCCNC(=O)CN(CCC)C(=O)Cn1cnnn1	55826772	PKOCALJYPAYVPB-UHFFFAOYSA-N	268.321	-0.562	0	40	CBAB	
Cc1nn(C)c(C)c1CC(=O)N1CCOC[C@H]1C(=O)O	88375513	WZUCKLQCRAGBJE-NSHDSACASA-N	281.312	-0.109	0	40	CBAB	
CCn1c(=O)[nH]c2cc(C(=O)N[C@H](C)CO)ccc2c1=O	97478171	UWYNJUDWHPDSOS-MRVPVSSYSA-N	291.307	-0.180	0	40	CBAB	
CNC(=O)CCc1cncc([C@H]2CNCCO2)n1	205673579	ZIEWKKZJTIOHPQ-LLVKDONJSA-N	250.302	-0.184	0	40	CBAB	
Cc1cnc(C(=O)N2CC(N3C(=O)COC3=O)C2)cn1	252533217	GGKYPLNCVHSNJX-UHFFFAOYSA-N	276.252	-0.412	0	40	CBAB	
CN(C(=O)CCCc1cn[nH]c1)[C@@H]1COC[C@@H](O)[C@H]1O	585287370	ZCOQYZNGYDXFHB-WZRBSPASSA-N	283.328	-0.689	0	40	CBAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)Cn1cc(C)nn1	585287846	FVZPPZPWVVRRGD-WZRBSPASSA-N	298.343	-0.526	0	40	CBAB	
COc1ccnc(N2C[C@@H]3C(=O)N(C)C(=O)[C@H]3C2)n1	1888834313	APIJBVIZRRDLAP-YUMQZZPRSA-N	262.269	-0.464	0	40	CBAB	
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O	1579638	HWMGTNOVUDIKRE-UWVGGRQHSA-N	280.280	-0.400	0	40	CBAB	endogenous,in-man
Cc1[nH]c(=O)[nH]c(=O)c1-n1nnc2ccccc2c1=O	1734406	IHAFRZMOYKUBBQ-UHFFFAOYSA-N	271.236	-0.534	0	40	CBAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCOCC1	3505709	MXVHXPWYXLJHPG-UHFFFAOYSA-N	281.312	-0.290	0	40	CBAB	
NCC(=O)N/C(=C/c1ccccc1)C(=O)NCC(=O)O	5328764	IQYBRBKOZBXDAC-UXBLZVDNSA-N	277.280	-0.697	0	40	CBAB	
O=C(NCCCO)c1ccc(C(=O)NCCCO)cc1	6506009	ZZSCJFCZZMKSQF-UHFFFAOYSA-N	280.324	-0.089	0	40	CBAB	
CCOC(=O)CNC(=O)[C@H]1CC(=O)N(C(C)C)C1	8273063	CSVKVGOYLDDJJY-VIFPVBQESA-N	256.302	-0.077	0	40	CBAB	
CNC(=O)NC(=O)[C@@H](C)Sc1n[nH]c(=O)n1C1CC1	8503776	OPYPXTOLDYZLQZ-RXMQYKEDSA-N	285.329	-0.158	0	40	CBAB	
O=C(NC[C@H](O)CO)[C@@H]1CCCN(c2ncccn2)C1	9546944	VXCFTKSWDRWDJU-MNOVXSKESA-N	280.328	-0.838	0	40	CBAB	
COC[C@H](C)NC(=O)Cn1nnn(-c2ccccc2)c1=O	9722136	UPMRTSAAJDGDIO-JTQLQIEISA-N	291.311	-0.420	0	40	CBAB	
O=S1(=O)CC[C@H](OCCO[C@@H]2CCS(=O)(=O)C2)C1	16661240	HFCKJKYAOYYNBF-AOOOYVTPSA-N	298.382	-0.606	0	40	CBAB	
CCN1CCN(Cc2oc(CO)cc(=O)c2O)CC1	20591772	AGCXVOZCJYFLJY-UHFFFAOYSA-N	268.313	-0.025	0	40	CBAB	
CCCOC[C@@H](O)CNCCNC[C@@H](O)COCCC	22947455	WOWNKDYHQPHOAE-OKILXGFUSA-N	292.420	-0.259	0	40	CBAB	
CN(C)c1nc(N)nc(COC(=O)C2CCOCC2)n1	25040324	YBURFMYQPUVZDN-UHFFFAOYSA-N	281.316	-0.010	0	40	CBAB	
NC[C@@H](O)COCC1CCC(COC[C@H](O)CN)CC1	26895271	BZXOASFTMQHWBY-NWINJMCUSA-N	290.404	-0.535	0	40	CBAB	
CC[C@@H]1CN(Cc2cc(=O)n(C)c(=O)n2C)CCO1	32804067	FXVBHNOLJXIDKO-LLVKDONJSA-N	267.329	-0.305	0	40	CBAB	
COC(=O)[C@H](C)N1CCN(CC(=O)N(C)C)CC1	54115918	BFWMFCJGZHCGRX-JTQLQIEISA-N	257.334	-0.746	0	40	CBAB	
CCN1C[C@H](C(=O)N2CC[C@H](C(=O)O)C2)CC1=O	62119121	IVARKYYZOJXJAD-DTWKUNHWSA-N	254.286	-0.212	0	40	CBAB	
COC(=O)c1c(S(=O)(=O)N2CCOCC2)cnn1C	67245803	UJEVYOLOCDZVTK-UHFFFAOYSA-N	289.313	-0.772	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)[C@H](C)N2CCOCC2)CC1	69901541	OYCWNEZJLROYLH-KBPBESRZSA-N	299.415	-0.378	0	40	CBAB	
Cn1c(CN2CC(n3cccn3)C2)cc(=O)n(C)c1=O	71879027	MUHWTBMXRBWSCH-UHFFFAOYSA-N	275.312	-0.663	0	40	CBAB	
CN(C)CCNC(=O)C(=O)NCC[C@H](O)c1ccoc1	90613271	JHZTVWVJKKLSKY-NSHDSACASA-N	283.328	-0.503	0	40	CBAB	
O=C(O)CC[C@H]1CCN(S(=O)(=O)N2CCOCC2)C1	134435587	QQGWVFDAOIBMEX-JTQLQIEISA-N	292.357	-0.250	0	40	CBAB	
CN(C)C(=O)[C@H]1CN(Cc2nccn2C)CCN1C	247958878	DROWQSNZYSKZHE-LLVKDONJSA-N	265.361	-0.376	0	40	CBAB	
CCN1C[C@H]2O[C@H](C[C@H]2C(=O)N2CCOCC2)C1	249689806	JWAXCCVDXAVIBW-IJLUTSLNSA-N	254.330	-0.046	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@@H]2[C@@H](CCCC(=O)N2C)C1	257255160	KGJLYJBCHWXTRP-NWDGAFQWSA-N	281.356	-0.018	0	40	CBAB	
O=C(CN1CCOC1=O)N1CC[C@H](Oc2ncccn2)C1	575604791	BLBZHBOVIYOEBA-JTQLQIEISA-N	292.295	-0.092	0	40	CBAB	
NC(=O)CNC(=O)c1cn(C[C@H](O)c2cccs2)nn1	575607534	MOAMOFMJVQVZEU-QMMMGPOBSA-N	295.324	-0.712	0	40	CBAB	
CCCCOC(=S)N[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	585162568	IGPAFQHPIMRORE-RBXMUDONSA-N	265.331	-0.883	0	40	CBAB	
O=C(O)[C@H](O)[C@](O)(C(=O)O)c1ccc(F)c(F)c1	685936005	AHBTXTFRPVZTKH-XVKPBYJWSA-N	262.164	-0.318	0	40	CBAB	
COC(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	6972396	YIMWFNIPGPCRBO-LURJTMIESA-N	266.257	-0.832	0	40	CBAB	
CC(C)NC(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	7901379	WARUNHZHAXXGJC-QMMMGPOBSA-N	293.327	-0.481	0	40	CBAB	
CN(C)c1nc(N)nc(CSc2nncn2C)n1	12491791	AVQLFRGRYGHFNV-UHFFFAOYSA-N	266.334	-0.059	0	40	CBAB	
CC(C)OCCn1cnc2c1c(=O)n(C)c(=O)n2C	32774341	AKPAIUHETURTDQ-UHFFFAOYSA-N	266.301	-0.141	0	40	CBAB	
COc1ccc(CNC(C)=O)cc1S(N)(=O)=O	36883030	ZKBLHKLXYSJBFC-UHFFFAOYSA-N	258.299	-0.021	0	40	CBAB	
NC(=O)CN1CCC(NC(=O)c2ccoc2)CC1	65434927	PHNHRDKDYIQPLZ-UHFFFAOYSA-N	251.286	-0.041	0	40	CBAB	
CN1CCC[C@@H]1c1cncc(C(=O)NCCO)n1	72387053	IVLIRMWGTTUACH-LLVKDONJSA-N	250.302	-0.035	0	40	CBAB	
O=C1CC[C@H](NC(=O)CCc2cccnc2)C(=O)N1	82270764	VMLFVLUAZOKUKG-JTQLQIEISA-N	261.281	-0.064	0	40	CBAB	
C[C@@H](Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C)C(=O)O	85554818	WVSBROBJIWYPOF-RXMQYKEDSA-N	298.324	-0.464	0	40	CBAB	
C[C@@H](NC(=O)N[C@H]1CCCCNC1=O)c1nncn1C	89913932	AHEBHNLPQGVEBN-BDAKNGLRSA-N	280.332	-0.156	0	40	CBAB	
O=C(O)c1csc(CNC(=O)[C@@H]2COCCO2)n1	90932554	ATBAKAWQGRTKCY-ZETCQYMHSA-N	272.282	-0.127	0	40	CBAB	
Cn1nccc1C(=O)N[C@@H]1C[C@H](O)[C@@H](N2CCCC2)[C@@H]1O	257272664	NDJFCVCKXIKZDX-GWNIPJSYSA-N	294.355	-0.892	0	40	CBAB	
COCCn1cnnc1C1CCN([C@@H]2COC[C@H]2O)CC1	257292734	QMTBUJBAZPFZAK-CHWSQXEVSA-N	296.371	-0.136	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)Cc1c(C)noc1C	257303647	SIBHAGAMVCJZGK-NEPJUHHUSA-N	294.355	-0.374	0	40	CBAB	
C[C@H](Sc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)C(=O)O	407170	VPVDJDHIFPLZGA-BYPYZUCNSA-N	284.297	-0.475	0	40	CBAB	
COC(=O)CC(=S)NNc1nc(C)nc(N)n1	1253136	ZDJDJOGCAYTNFA-UHFFFAOYSA-N	256.291	-0.431	0	40	CBAB	
Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)N1CCCCC1	2332799	YDTCCYYBTNZCPC-UHFFFAOYSA-N	291.311	-0.564	0	40	CBAB	
O=C(CCNc1ncnc2[nH]cnc12)NCCCO	12389685	ZVNRMNDTZRYGOY-UHFFFAOYSA-N	264.289	-0.347	0	40	CBAB	
CCOC(=O)CNC(=O)N1CCN(c2ncccn2)CC1	13328505	XAIWUAZHVDKKMM-UHFFFAOYSA-N	293.327	-0.129	0	40	CBAB	
O=C1C[C@@H](C(=O)NC[C@@H]2CCCO2)n2ncnc2N1	16990856	TYZUYKQTLFLGMX-YUMQZZPRSA-N	265.273	-0.543	0	40	CBAB	
O=C1[C@@H]2CCCN2C(=O)N1CCN1CCN(CCO)CC1	19911485	NAKVLBPJSPESER-LBPRGKRZSA-N	296.371	-0.977	0	40	CBAB	
C[C@H](O)CNc1ccnc2c1c(=O)n(C)c(=O)n2C	22767774	DZICPUNVLVCZII-ZETCQYMHSA-N	264.285	-0.575	0	40	CBAB	
CCn1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)n1	27971164	LEMXLWMTOTZSRK-MRVPVSSYSA-N	257.315	-0.180	0	40	CBAB	
Cc1noc(N)c1C(=O)O[C@@H](C)C(=O)N1CCOCC1	32830264	MFBVVQVKSSCXDC-QMMMGPOBSA-N	283.284	-0.031	0	40	CBAB	
Nc1ncnc2c1ccn2[C@@H]1C[C@H](O)[C@H](CO)O1	34239370	NIJSNUNKSPLDTO-CIUDSAMLSA-N	250.258	-0.346	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)NC2CCCCC2)c1=O	40513846	YUOJIRPZOKLZKS-UHFFFAOYSA-N	265.313	-0.004	0	40	CBAB	
CS(=O)(=O)N1CC(C(=O)Nc2ccccn2)C1	70817644	XOLOTBBLXOYHTR-UHFFFAOYSA-N	255.299	-0.089	0	40	CBAB	
CN(CCO)C(=O)[C@@H]1CCN(c2ncccn2)C1	72382145	BLNFTWMYCKLBMO-SNVBAGLBSA-N	250.302	-0.246	0	40	CBAB	
C[C@H](O)CN1CCN(C(=O)c2cc(C(N)=O)cs2)CC1	75602978	JOQQVVDBDRVGEF-VIFPVBQESA-N	297.380	-0.014	0	40	CBAB	
CS(=O)(=O)N1CCn2c(CN3CCCC3)nnc2C1	96259847	FOCKYZDHKIRZOY-UHFFFAOYSA-N	285.373	-0.351	0	40	CBAB	
N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)NCCN1CCOCC1	101170212	YAFPDANONYENJN-ZDEQEGDKSA-N	267.373	-0.192	0	40	CBAB	
O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NCCN1CCOCC1	102313742	ZRYNEBVSYYYBCZ-BJDJZHNGSA-N	296.323	-0.911	0	40	CBAB	
CN1CCO[C@H]2CCN(C(=O)c3cn(C)cn3)C[C@@H]21	108528626	ITZZNQBFXBNCCR-RYUDHWBXSA-N	264.329	-0.035	0	40	CBAB	
CN1C[C@@H]2COCCN2C2(C1)CN(C1COC1)C2	604381903	URGKGYWVSRCPGY-LLVKDONJSA-N	253.346	-0.914	0	40	CBAB	biogenic,in-vitro
CCOC(=O)N1CCN(c2cn[nH]c(=O)n2)CC1	12202255	GBNURAVVRCTYBV-UHFFFAOYSA-N	253.262	-0.557	0	40	CBAB	
Cn1c(=O)c2c(NN)nc(-c3ccccc3)nc2n(C)c1=O	13688952	OTWBXWMYEWWJDW-UHFFFAOYSA-N	298.306	-0.020	0	40	CBAB	
O=C1CC[C@@H](N2C(=O)c3ccccc3[C@H]2O)C(=O)N1	38351904	ZCJDRBLJNPFHHK-BXKDBHETSA-N	260.249	-0.062	0	40	CBAB	
CC(C)[C@H](O)CNS(=O)(=O)C[C@H]1CCOC1	71921002	YQOGVMPGPKPBMX-VHSXEESVSA-N	251.348	-0.041	0	40	CBAB	
CN(C)C[C@H]1CN(CCCS(C)(=O)=O)CCO1	72267620	ZMGUWUXWLJSVID-NSHDSACASA-N	264.391	-0.317	0	40	CBAB	
COCCN1CCCN(C(=O)c2c[nH]nn2)CC1	108631285	JJVNMTQDUVJVLB-UHFFFAOYSA-N	253.306	-0.401	0	40	CBAB	
CC(=O)N[C@@H]1CN(C)C2(CCN(CCO)CC2)C1	205699694	PMWNTQXALLXQBM-LBPRGKRZSA-N	255.362	-0.347	0	40	CBAB	
Cc1nnc(NC(=O)N[C@@H]2C=CS(=O)(=O)C2)s1	575421994	KETNAIIOIGEDLK-ZCFIWIBFSA-N	274.327	0.279	0	40	CBAB	
CN(C(=O)/C=C/c1ccnn1C)[C@@H]1COC[C@@H](O)[C@H]1O	585286598	MTUSEWBDHJPPNL-VOWZWXKWSA-N	281.312	-0.988	0	40	CBAB	
CN1CCN(NC(=S)NC[C@H]2CCCO2)CC1	2766529	XINZYNKXMIKVFD-SNVBAGLBSA-N	258.391	-0.208	0	40	CBAB	
COc1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4775770	YSHDAMLQPKTCBM-HAYRHPOISA-N	281.268	-0.949	0	40	CBAB	
Cn1c(=O)c2cc(C(=O)NC3CC3)cnc2n(C)c1=O	12821635	FFGKXTABMZCQJO-UHFFFAOYSA-N	274.280	-0.476	0	40	CBAB	
NCc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	19259894	TYKFKPKCKAFENW-UHFFFAOYSA-N	269.326	-0.734	0	40	CBAB	in-vitro
COCCN1C[C@@H](C(=O)NCCC(=O)O)CC1=O	37434029	MELXEFKXTYYXNZ-QMMMGPOBSA-N	258.274	-0.928	0	40	CBAB	
C[C@@H]1CN(CC(=O)N[C@@H]2CCCCNC2=O)CCO1	40513634	DSTPONJALFRWSI-GHMZBOCLSA-N	269.345	-0.508	0	40	CBAB	
CN1N=C(C(=O)N[C@]2(C)CCS(=O)(=O)C2)CCC1=O	41903666	SRHRWQVXNDLXGG-LLVKDONJSA-N	287.341	-0.712	0	40	CBAB	
NC(=O)[C@H]1CC(=O)N(CCCN2CCOCC2)C1	45958447	BIHFRAHRVSAMJO-JTQLQIEISA-N	255.318	-0.958	0	40	CBAB	
Cc1ccc(S(=O)(=O)N2CC[C@@H](N)C2)cc1C(N)=O	50242300	DTHJFIPFFSZGQW-SECBINFHSA-N	283.353	-0.184	0	40	CBAB	
O=C1CC[C@@H](C(=O)NCc2ccc(-n3cncn3)nc2)N1	65606936	PUDWJYRAGSKOPG-JTQLQIEISA-N	286.295	-0.443	0	40	CBAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)NC[C@](C)(O)C(=O)O)C1	90277045	RCEZESKUZONAOA-NGZCFLSTSA-N	294.373	-0.366	0	40	CBAB	
CNC(=O)[C@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]1O2	107262968	KWJDGAFVKPZAJU-SDDRHHMPSA-N	264.329	-0.245	0	40	CBAB	
COc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1	245231684	ICFNOMMVIVXKRQ-WDAHDJQVSA-N	269.297	-0.065	0	40	CBAB	
CN1CCN(C(=O)Cc2ccc(F)cc2)C[C@H]1C(N)=O	257267701	MILQGAVIGOCDTD-LBPRGKRZSA-N	279.315	-0.004	0	40	CBAB	
O=C1CC[C@H](NC(=O)Cc2ccc(O)cc2)C(=O)N1	1554800	FCRKQAZMQDVASM-JTQLQIEISA-N	262.265	-0.144	0	40	CBAB	
NC(=O)C1CCN(C(=S)NC(=O)C2CC2)CC1	3323410	DJNHDYBDXDWJLX-UHFFFAOYSA-N	255.343	-0.005	0	40	CBAB	
O=C(O)c1cc(NCCO)c(C(=O)O)cc1NCCO	4621796	WMMMRRMAXFEULE-UHFFFAOYSA-N	284.268	-0.109	0	40	CBAB	
CCSC(SCC)[C@H](O)[C@H](O)[C@H](O)CO	4691943	IZQLWYVNJTUXNP-BWZBUEFSSA-N	256.389	-0.106	0	40	CBAB	biogenic
COc1ccccc1CNC(=O)C(=O)NC[C@@H](C)O	9994261	KJIUFJMTXGPUIT-SECBINFHSA-N	266.297	-0.192	0	40	CBAB	
Cn1cc(NC(=O)Cn2cnc3c(cnn3C)c2=O)cn1	25308202	OLOJODNWQAFUJZ-UHFFFAOYSA-N	287.283	-0.498	0	40	CBAB	
CS(=O)(=O)CCC(=O)NCCNC(=O)c1ccccc1	32826904	ADGLRBVAISFIFD-UHFFFAOYSA-N	298.364	-0.033	0	40	CBAB	
O=C1CN(C(=O)C(=O)Nc2ccccc2O)CCN1	36354452	MAIBFINPTFLWCG-UHFFFAOYSA-N	263.253	-0.711	0	40	CBAB	
CCOC(=O)CN1CCCC[C@H]1CNS(C)(=O)=O	51734823	PNAQANIXXUMRGG-JTQLQIEISA-N	278.374	-0.047	0	40	CBAB	
CC(C)N(CC(=O)NC(N)=O)Cc1cnn(C)c1	55922164	DGQGHXGXVYNVHX-UHFFFAOYSA-N	253.306	-0.175	0	40	CBAB	
NC(=O)C1CCN(C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	100001791	CVEQOORAHGZDBO-NAKRPEOUSA-N	294.307	-0.636	0	40	CBAB	
CN1CCC(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)CC1	100018606	GTZSZTZSWUSZPY-ZAZJYDDPSA-N	292.335	-0.053	0	40	CBAB	
Cc1nc(CNC(=O)[C@]2(C)CN(C)CCO2)no1	205680442	OGNZEALOFFRFQD-NSHDSACASA-N	254.290	-0.285	0	40	CBAB	
CCc1nnc(N2N=C(C(=O)O)CCC2=O)n1N	256027872	HQDQOUDAVQOPRV-UHFFFAOYSA-N	252.234	-0.878	0	40	CBAB	
CC(=O)N1CCN(Cc2nccn2C)C[C@H]1C(=O)N(C)C	257291777	QIOLCRIKVFLBCP-LBPRGKRZSA-N	293.371	-0.459	0	40	CBAB	
COc1cc2nc(NN)n(CCO)c(=O)c2cc1OC	408712629	COTOKKIMSVAXCT-UHFFFAOYSA-N	280.284	-0.308	0	40	CBAB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O	874518	LYBZUTGQYQWJQH-HZGVNTEJSA-N	277.273	-0.062	0	40	CBAB	
COc1ccc(S(=O)(=O)NCC(=O)NCCO)cc1	8158184	OKSWSENDUFABOJ-UHFFFAOYSA-N	288.325	-0.918	0	40	CBAB	
O=C(NC1=NC(=O)[C@H]2N=CNC2=N1)c1ccccc1	14983338	KVSXSVLUBYBPPJ-QMMMGPOBSA-N	255.237	-0.289	0	40	CBAB	
C[C@]1(NC(=O)c2cnccn2)CCS(=O)(=O)C1	22740931	NPICVZRJEYOFRM-JTQLQIEISA-N	255.299	-0.216	0	40	CBAB	
COCCN(CC(=O)O)C(=O)[C@@H](C)NC(=O)c1ccco1	49606628	ZTJUEWRTKRUKIO-SECBINFHSA-N	298.295	-0.043	0	40	CBAB	
CCNC(=O)CN1CCN([C@@H](CC)C(N)=O)CC1	65522396	HXAXELHLXZLOFR-JTQLQIEISA-N	256.350	-0.996	0	40	CBAB	
O=C(N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1)C1CC1	69442918	GODDFXRPHNELPC-QWRGUYRKSA-N	272.370	-0.226	0	40	CBAB	
Cc1cc(C)n(C2CN(CCN3C(=O)CNC3=O)C2)n1	71880733	ODXMPHPFGJGNGU-UHFFFAOYSA-N	277.328	-0.092	0	40	CBAB	
CCS(=O)(=O)N1CC[C@@](O)(CN2CCCC2)C1	205691315	YMCURPUTCSHGRC-LLVKDONJSA-N	262.375	-0.131	0	40	CBAB	
Cn1c(N)c(NC(=O)C2CCCC2)c(=O)n(C)c1=O	2583510	DPULTBHBMZPYTC-UHFFFAOYSA-N	266.301	-0.205	0	40	CBAB	in-vitro
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1C	4314104	PIBKNFXILPDIIY-UHFFFAOYSA-N	261.285	-0.160	0	40	CBAB	
O=c1[nH]c2cc3c(cc2[nH]c1=O)=N[C@H]1C=CC=C[C@@H]1N=3	5886200	XOQWFTQQNQEZKQ-YUMQZZPRSA-N	266.260	-0.668	0	40	CBAB	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@H]1F	8655161	SLWSQPYUSBXANQ-OXOINMOOSA-N	254.221	-0.263	0	40	CBAB	
O=C1C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C(=O)N1	18207128	KERLHDYJLNJDOK-GXSJLCMTSA-N	272.260	-0.166	0	40	CBAB	
Cc1nc(C)c(CC(=O)N2CCN(C)CC2)c(=O)[nH]1	19937476	HCGQRGSHEWYCOU-UHFFFAOYSA-N	264.329	-0.297	0	40	CBAB	
CNS(=O)(=O)c1cccc(C(=O)N2CCN(C)CC2)c1	46463102	QPVNXEXFCLDORB-UHFFFAOYSA-N	297.380	-0.018	0	40	CBAB	
CC[C@H]1CN(c2ccc3nnnn3n2)CCN1C[C@@H](C)O	72276332	IRFNMUAAVIBSFO-MNOVXSKESA-N	291.359	-0.199	0	40	CBAB	
CC1=C[C@H]2[C@H]3C(=O)NC(=O)[C@@H]3[C@H]1[C@H]1[C@H]3C(=O)NC(=O)[C@@H]3[C@@H]21	104264940	IEZVWHNIFVARLN-CYONDNRQSA-N	286.287	-0.784	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(C(=O)Cn2cccn2)CCO1	257246390	ITYCVQDERBHCHY-GFCCVEGCSA-N	266.301	-0.753	0	40	CBAB	
O=C1CN(C2CN(c3ncc(F)cn3)C2)CCN1	1149479295	LHQYVSAKUXTHAU-UHFFFAOYSA-N	251.265	-0.764	0	40	CBAB	
O=S1(=O)C[C@H](O)[C@@H](NCCc2ccccc2)C1	1238309	AZXCYZDDEDMKGM-RYUDHWBXSA-N	255.339	-0.023	0	40	CBAB	
CSc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4556963	ZDRFDHHANOYUTE-POYYFJLXSA-N	298.324	-0.840	0	40	CBAB	
CS[C@H](C)C(=O)N1CCC2(CC1)NC(=O)NC2=O	33229553	KZHZPJIMKIHFGE-SSDOTTSWSA-N	271.342	-0.062	0	40	CBAB	
O=c1[nH]cc(S(=O)(=O)N2CCCCC2)c(=O)[nH]1	33327124	DYUFKTRXVRQZPD-UHFFFAOYSA-N	259.287	-0.762	0	40	CBAB	
CN(C)CCNC(=O)[C@@H]1CCCN(C(=O)c2cc[nH]n2)C1	35170218	SIZDNKIWBIFCOV-LLVKDONJSA-N	293.371	-0.060	0	40	CBAB	
N[C@H]1CCC[C@H](C(=O)N2CCN(CCO)CC2)C1	55087250	IKOWSJBWBJNDMG-RYUDHWBXSA-N	255.362	-0.360	0	40	CBAB	
C[C@H](NCCN1C(=O)CNC1=O)[C@@H](C)n1cccn1	69631954	FIGOKINYWYPHSP-VHSXEESVSA-N	265.317	-0.026	0	40	CBAB	
CCN1CCN(C(=O)[C@H](C)N(C)CC(=O)N(C)C)CC1	72701309	ZCFFEQDGUDVTQP-LBPRGKRZSA-N	284.404	-0.441	0	40	CBAB	
CCc1n[nH]c([C@H]2CN(C[C@H](O)COC)CCO2)n1	78894390	LGGPREFKWRFIOZ-VHSXEESVSA-N	270.333	-0.252	0	40	CBAB	
CCNC(=O)Cn1nnc2c(C)nn(CC)c2c1=O	96182579	NYTIEEYLADBNKA-UHFFFAOYSA-N	264.289	-0.548	0	40	CBAB	
CN(C)C(=O)CN1C(=O)[C@H]2CCC(=O)C[C@H]2C1=O	100054464	WOLLSSAKNQPPLF-DTWKUNHWSA-N	252.270	-0.571	0	40	CBAB	
CC(=O)N[C@H]1[C@@H]2OC[C@H](O2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	101135730	BIHREFIQDXGBHP-VSSNEEPJSA-N	287.268	-0.890	0	40	CBAB	
COCCN1C(=O)CO[C@H]2CN(C(=O)c3cnco3)C[C@@H]21	257268365	MLJVWUZTHCJGPQ-ONGXEEELSA-N	295.295	-0.627	0	40	CBAB	
Cc1cnn(CC(=O)N2CC[C@](O)(CN(C)C)C2)c1	257271803	MZWAYUUNMXGRCV-ZDUSSCGKSA-N	266.345	-0.283	0	40	CBAB	
Cn1c2c(c(=O)n(C)c1=O)C[C@@]1(CCCNCC1)O2	257294420	QUARYQKASUOIDP-ZDUSSCGKSA-N	265.313	-0.469	0	40	CBAB	
CCCn1ccc(C(=O)N2C[C@@H](O)[C@H](NC(C)=O)C2)n1	257311533	UJYJIGPVACSMQP-VXGBXAGGSA-N	280.328	-0.386	0	40	CBAB	
NC(=O)C1CCN(CC(=O)NC(=O)NC2CCCC2)CC1	3310788	GZXTYEOBIRFELM-UHFFFAOYSA-N	296.371	-0.048	0	40	CBAB	
COC(=O)COCCOCCOCC(=O)OC	5510909	YKVQKHKEOTVVCM-UHFFFAOYSA-N	250.247	-0.618	0	40	CBAB	
CCOC(=O)Cc1c(C)nn(-c2nncn2N)c1C	6667953	QWMLIVDMEHHYKC-UHFFFAOYSA-N	264.289	-0.100	0	40	CBAB	
CN(C)C(=O)[C@@H]1CCCN1Cc1cc(=O)n(C)c(=O)n1C	10928169	UQYFDJMNAMWWRG-NSHDSACASA-N	294.355	-0.863	0	40	CBAB	
O=P(O)(O)CP(=O)(O)CP(=O)(O)O	20101092	PQIDUOAVCWPOLB-UHFFFAOYSA-N	254.008	-0.473	0	40	CBAB	
C[C@H]1COCCN1S(=O)(=O)N1CCCC[C@@H]1C(=O)O	37656698	KDNQVQWMYZUJST-VHSXEESVSA-N	292.357	-0.109	0	40	CBAB	
CNC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1	43084165	WLZUILDZCMKUEH-UHFFFAOYSA-N	260.253	-0.221	0	40	CBAB	
Nc1nc(N)c([C@H]2C[C@H](O)[C@@H](CO)O2)nc1Cl	43771820	RWJKYPXFZLKMDU-VPENINKCSA-N	260.681	-0.522	0	40	CBAB	
Cn1ccnc1S(=O)(=O)CC(=O)NCC(F)(F)F	47943090	POFBWNGZDAGTAK-UHFFFAOYSA-N	285.247	-0.128	0	40	CBAB	
O=C(CN1CCCCCC1=O)N[C@@H]1CCS(=O)(=O)C1	48311687	FWQDBZHUAQPCSB-SNVBAGLBSA-N	288.369	-0.308	0	40	CBAB	
C[C@H]1CN(C[C@H](O)CNCCn2cccn2)C[C@@H](C)O1	72254028	LWTSVNIDTUGSTA-HZSPNIEDSA-N	282.388	-0.057	0	40	CBAB	
CNC(=O)[C@]1(C)CN(Cc2cnc(OC)nc2)CCO1	72379862	WUBSBFYCFWWLEU-ZDUSSCGKSA-N	280.328	-0.178	0	40	CBAB	
COCCNC(=O)CN1CCC[C@@H](c2nncn2C)C1	89761908	BMKRZTIKJFUOSG-LLVKDONJSA-N	281.360	-0.243	0	40	CBAB	
Cc1cccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2O)c1	95450344	LXTYNTRIBRUQDS-GHMZBOCLSA-N	290.362	-0.073	0	40	CBAB	
CCN1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCOCC2)C1	96253247	JWAXCCVDXAVIBW-GRYCIOLGSA-N	254.330	-0.046	0	40	CBAB	
NC(=O)[C@@H]1C[C@H](O)CN1CC(=O)NCCc1ccccc1	106553105	LLEJXMYYQUNKEK-STQMWFEESA-N	291.351	-0.734	0	40	CBAB	
O=C(O)CN(CC(=O)O)C(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	222084838	ZYAKWTNQXTXTBY-NIUASQORSA-N	297.263	-0.493	0	40	CBAB	
Cc1ncsc1C(=O)N1CCN(C)C[C@H](C(N)=O)C1	257228470	FTZMXFVKMKJIQS-VIFPVBQESA-N	282.369	-0.059	0	40	CBAB	
CC(C)N1CCN(Cc2cnn(C)c2)[C@@H](C(N)=O)C1	257319932	VUQQGCYJSURZDX-GFCCVEGCSA-N	265.361	-0.200	0	40	CBAB	
CCCCn1c2c(c(=O)n(C)c1=O)C(=O)[C@H](CC(=O)O)N2	3220556	RFAADQVAQAMCKM-ZETCQYMHSA-N	295.295	-0.201	0	40	CBAB	
CNC(=O)NC(=O)CSc1nnc(C2CC2)n1N	3484316	OTPAGSXQEQSAHV-UHFFFAOYSA-N	270.318	-0.583	0	40	CBAB	
C[C@H]1CN(C(=O)CN(C)CC(=O)NC2CC2)CCO1	10130696	CYDLDYYVFKVIHQ-JTQLQIEISA-N	269.345	-0.556	0	40	CBAB	
CN(C)C(=O)[C@@H]1CCCN1c1ccc2nnnn2n1	32871902	UKVIWUAMULQKBI-QMMMGPOBSA-N	261.289	-0.424	0	40	CBAB	
COCCn1cc(N2C[C@@H](C(=O)O)CC2=O)cn1	49540778	JMMZQBSVBGRQNI-QMMMGPOBSA-N	253.258	-0.033	0	40	CBAB	
O=C(O)CCNC(=O)Cn1nc2c(cc1=O)CCCC2	49550439	ZPPVHEJXHZEDJB-UHFFFAOYSA-N	279.296	-0.287	0	40	CBAB	
COCCN1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1	53439792	YEOWFCOOSYQIFD-NSHDSACASA-N	290.385	-0.788	0	40	CBAB	
C[C@@]1(c2ccsc2)NC(=O)N(CC(=O)NC(N)=O)C1=O	58171481	KJWBBIJBJNYBTN-NSHDSACASA-N	296.308	-0.290	0	40	CBAB	
COC(=O)c1cccc(C(=O)N[C@@H]2CCN(C)C2=O)n1	72291582	LGLYHKGJEJWMIS-SECBINFHSA-N	277.280	-0.171	0	40	CBAB	
C[C@H](O)CN1CCN(C(=O)CCNc2ncccn2)CC1	75602914	HEIUVTACQGTYHE-LBPRGKRZSA-N	293.371	-0.196	0	40	CBAB	
CCCn1nnnc1CN1CCN([C@H](CC)CO)CC1	75958185	QINCTWYSBSWCFX-GFCCVEGCSA-N	282.392	-0.028	0	40	CBAB	
COCCNC(=O)C(=O)NCC[C@H](O)c1ccccc1	85436504	BVUHJVGHPYIXGL-LBPRGKRZSA-N	280.324	-0.011	0	40	CBAB	
CC(C)N1C[C@H](C(=O)N2CCOC[C@H]2C(=O)O)CC1=O	88375197	BIUYBWQZHOXGGX-ZJUUUORDSA-N	284.312	-0.445	0	40	CBAB	
CC(=O)n1nc(SCCN(C)[N+](=O)[O-])nc1N	95116161	JGBGQHMHUSAABM-UHFFFAOYSA-N	260.279	-0.264	0	40	CBAB	
OCCOCc1nnn2c1CN([C@@H]1CCOC1)CCC2	96256065	JXIVPEUSQYRUIV-LLVKDONJSA-N	282.344	-0.218	0	40	CBAB	
CN(C)S(=O)(=O)N(C)CC(=O)NCc1ccco1	225961920	ILIPZYCFKIKLNH-UHFFFAOYSA-N	275.330	-0.366	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ccnn2C)C1	257322913	WHZCAFGGBNVWIT-JTQLQIEISA-N	279.344	-0.830	0	40	CBAB	
O=C1CNC(=O)N1C1CN(S(=O)(=O)c2cccnc2)C1	390827574	HXJDTLSBKMFAEI-UHFFFAOYSA-N	296.308	-0.994	0	40	CBAB	
CN(C)c1ccnc(N2CCN([C@@H]3COC[C@@H]3O)CC2)n1	2087122232	YWEXXHSWQVRYLD-NEPJUHHUSA-N	293.371	-0.576	0	40	CBAB	
COc1cc(C(=O)NCC(=O)NCC(=O)O)ccc1O	2689475	IMMBBYGNPLYINH-UHFFFAOYSA-N	282.252	-0.669	0	40	CBAB	
CCOC(=O)[C@@H](CC(=O)O)c1c(C)n(C)c(=O)n(C)c1=O	3844361	WZFOZLIHFYMZNK-QMMMGPOBSA-N	298.295	-0.486	0	40	CBAB	
C[C@H](O)CNC(=O)c1c(O)nc2sccn2c1=O	9287791	JZBYINJQRUZJLC-YFKPBYRVSA-N	269.282	-0.428	0	40	CBAB	
Cn1ncc2c(N[C@@H]3CCS(=O)(=O)C3)ncnc21	14220344	NYELNXTUKUWNEI-SSDOTTSWSA-N	267.314	-0.038	0	40	CBAB	
Cc1cc(O)c2c(c1)C(=O)C1=C[C@H](O)[C@H](O)[C@H](O)[C@H]1[C@H]2O	14960105	XIPSQZAAFLSFAV-XGZDUBPJSA-N	292.287	-0.431	0	40	CBAB	
Cc1cc(C(=O)NC2CCN(CC(N)=O)CC2)on1	43121558	XXWYILAOVNYSHS-UHFFFAOYSA-N	266.301	-0.337	0	40	CBAB	
C[C@@H]1CCCN([C@H](C)CNC(=O)Cn2cnnn2)C1	60555821	NRANIJLWVQIANJ-GHMZBOCLSA-N	266.349	-0.090	0	40	CBAB	
Cc1nn(C)c(C)c1CCC(=O)N[C@@H]1CCNC[C@H]1O	77523123	JLSOXFFHKYDMPV-CHWSQXEVSA-N	280.372	-0.191	0	40	CBAB	
Cn1nc(C(=O)N2CC(n3ccnn3)C2)ccc1=O	225692413	QNZPVEMPVZYQPR-UHFFFAOYSA-N	260.257	-0.931	0	40	CBAB	
NC(=O)[C@H]1CNCCN1C(=O)CCOc1cccc(F)c1	257340591	ZGUWUFRTWALPLU-GFCCVEGCSA-N	295.314	-0.120	0	40	CBAB	
CN(C(=O)/C=C/c1ccncc1)[C@@H]1COC[C@@H](O)[C@H]1O	643585359	BXYYRLBLRUTMHP-UTHFGCTOSA-N	278.308	-0.326	0	40	CBAB	
CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)COCC	643586307	XCSSQJIUGZWBQH-WZRBSPASSA-N	275.345	-0.370	0	40	CBAB	
O=C1NC(=O)[C@H]2CN(c3ncnc4c3ncn4C3CC3)C[C@@H]12	2298049961	LOMBDWLZPREEGJ-DTORHVGOSA-N	298.306	-0.130	0	40	CBAB	
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NC1CC1	424156	UYMSTIHTRQSJMF-UHFFFAOYSA-N	259.265	-0.032	0	40	CBAB	
OCCN1CCOCCOCCOCCOCC1	3895797	NERABKXQXDJKRF-UHFFFAOYSA-N	263.334	-0.639	0	40	CBAB	
Cc1cccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	4010936	QCLIKCCGRQFFHT-CLPYTZEMSA-N	270.281	-0.826	0	40	CBAB	
COC(=O)C[C@@H]1CS(=O)(=O)C[C@H]1CC(=O)OC	4159595	HIESNQRDMGFRDQ-HTQZYQBOSA-N	264.299	-0.227	0	40	CBAB	
CS(=O)(=O)NCc1cccc(CNS(C)(=O)=O)c1	6249187	WJOFMYYYHJFJGL-UHFFFAOYSA-N	292.382	-0.215	0	40	CBAB	
CCCCNC(=O)C1CCN(S(N)(=O)=O)CC1	24648244	KTYIEYAMKFYYDW-UHFFFAOYSA-N	263.363	-0.182	0	40	CBAB	
CNC(=O)NC(=O)CCN1C(=O)N[C@@H](C(C)C)C1=O	28988687	YROHLKCUKVPZNP-QMMMGPOBSA-N	270.289	-0.592	0	40	CBAB	
CCc1n[nH]c([C@@H]2CN(C[C@H](O)COC)CCO2)n1	78894387	LGGPREFKWRFIOZ-UWVGGRQHSA-N	270.333	-0.252	0	40	CBAB	
O=S(=O)(N1CCOCC1)N1CCSC[C@@H]1CCO	95443860	KMTRCXFCFIMDMA-JTQLQIEISA-N	296.414	-0.637	0	40	CBAB	
OC[C@@H]1O[C@H](n2cnc3ccccc32)[C@@H](O)[C@H]1O	245241984	VQJDOEMQZNKEMJ-BJDJZHNGSA-N	250.254	-0.352	0	40	CBAB	
NC(=O)c1cnn2c([C@H]3CCCN(CCO)C3)ccnc12	257273039	NEYUFKCBGRDUKA-JTQLQIEISA-N	289.339	0.000	0	40	CBAB	
O=C(CN1CCOC[C@H]1c1ccn[nH]1)N1CCOCC1	257297538	RHSLWRULPBKARD-LBPRGKRZSA-N	280.328	-0.358	0	40	CBAB	
O=C1N[C@@H]2CC[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O1	257304252	SKTDJPKQAMUWQR-MTSNSDSCSA-N	267.241	-0.878	0	40	CBAB	
O=C(O)CC[C@H](NC(=O)CCCCCO)C(=O)O	1866013678	LMQJTLCOVROKOD-QMMMGPOBSA-N	261.274	-0.027	0	40	CBAB	
O=C(NC1CC1)[C@@H]1CN(CC(=O)N2CCCCC2)CCO1	2086968250	FJZILCFAPBPMBO-ZDUSSCGKSA-N	295.383	-0.022	0	40	CBAB	
CCn1nnc2c(=O)n(CC(=O)NC(C)C)cnc21	13531539	XVCNQIZWCSCONX-UHFFFAOYSA-N	264.289	-0.468	0	40	CBAB	
COCCNC(=O)CN1CCN(c2ncccn2)CC1	16390967	SYDOUNZCFHCWIS-UHFFFAOYSA-N	279.344	-0.639	0	40	CBAB	
Cn1c(=O)c2c(nc(Cl)n2CCO)n(C)c1=O	18265220	OWVGEDLKWVWDFJ-UHFFFAOYSA-N	258.665	-0.921	0	40	CBAB	
C[C@H](NC(N)=O)C(=O)NCc1ccc(S(C)(=O)=O)cc1	40525161	VIHDZIPYIQCJSO-QMMMGPOBSA-N	299.352	-0.237	0	40	CBAB	
COCCCNC(=O)Cn1cc(OC)c(=O)cc1CO	70666524	UUVFFXMUQJSJPW-UHFFFAOYSA-N	284.312	-0.498	0	40	CBAB	biogenic
CC[C@H](CO)NC(=O)NC[C@H]1CCS(=O)(=O)C1	89943590	RWRFKYBENTUXTM-RKDXNWHRSA-N	264.347	-0.509	0	40	CBAB	
CNC(=O)CN1CCN(C(=O)Cc2c(C)noc2C)CC1	95953141	CJVQXYKMBLDIFI-UHFFFAOYSA-N	294.355	-0.276	0	40	CBAB	
CC[C@H](N)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1	95971139	FFKZZKZIDFSRDT-JTQLQIEISA-N	265.317	-0.667	0	40	CBAB	
Cn1cc(N2C[C@H](C(=O)N3CCOCC3)CC2=O)cn1	96192234	NXLVNDWMCVYRHF-SNVBAGLBSA-N	278.312	-0.368	0	40	CBAB	
COCC(=O)N1CC2(CCN(S(C)(=O)=O)C2)C1	96202611	YHISJNQJLKJFPC-UHFFFAOYSA-N	262.331	-0.873	0	40	CBAB	
O=C(O)/C=C\C(=O)NCCCCNC(=O)/C=C\C(=O)O	104369403	ZLTXUIXUAWPYSU-GLIMQPGKSA-N	284.268	-0.719	0	40	CBAB	
CN(C)C[C@@H]1CN(C[C@@H](O)Cn2cccn2)CCO1	106787212	QDCIDFUHXQSVKE-CHWSQXEVSA-N	268.361	-0.494	0	40	CBAB	
CC(C)(C)OC(=O)N[C@@H](C[C@H]1CNCN1)C(=O)O	390822352	IUDKSSDDKCRXGM-YUMQZZPRSA-N	259.306	-0.127	0	40	CBAB	
O=C(CN1CCOC1=O)N1CC[C@H](Oc2ccncn2)C1	575605233	HYHAQXGLGKARFD-JTQLQIEISA-N	292.295	-0.092	0	40	CBAB	
Cn1cnnc1SCC(=O)N[C@H]1CCS(=O)(=O)C1	8249588	CASDGTUARHWUGK-ZETCQYMHSA-N	290.370	-0.790	0	40	CBAB	
O=C1CN(CC(=O)NC(=O)NCc2ccccc2)CCN1	57450367	NAJJXBWXFOXUIF-UHFFFAOYSA-N	290.323	-0.556	0	40	CBAB	
NC(=O)c1ccnc(N2CCN(CCO)CC2)c1	64337487	DUGKLNZRNWPXIZ-UHFFFAOYSA-N	250.302	-0.705	0	40	CBAB	
CC(C)(C)NC(=O)CCN1CCN(CCO)CC1	69951617	WLAKDJCXDKOZDE-UHFFFAOYSA-N	257.378	-0.099	0	40	CBAB	
CN1CCN(C(=O)Cc2ccccc2)[C@@H](C(N)=O)C1	72365950	PDMDUHAXFVPOOK-GFCCVEGCSA-N	261.325	-0.143	0	40	CBAB	
COC(=O)C12[C@@H]3C=C[C@H](O3)C1(C(=O)OC)[C@H]1C=C[C@@H]2O1	104145679	GLEMMZWXHHUZFE-VHERMOBZSA-N	278.260	-0.020	0	40	CBAB	
CN(C)S(=O)(=O)N(C)CC(=O)NCc1cccnc1	225961974	QJYZWNWRGPTPTJ-UHFFFAOYSA-N	286.357	-0.564	0	40	CBAB	
C[C@H]([C@H](O)c1ccccc1)N(C)[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	245254876	DALMASPWAKGCJH-PCTWNACOSA-N	297.351	-0.521	0	40	CBAB	
Cc1nc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)co1	257265972	MBBUJZMDXGSHKA-WCBMZHEXSA-N	265.269	-0.287	0	40	CBAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)Cn1cncn1	585288376	YGCRUYNEDRPALG-FOGDFJRCSA-N	284.316	-0.835	0	40	CBAB	
O=C1O/C(=C(/O)CO)C(O)=C1OP(=O)(O)O	1560407683	RDIRAWRRCFTHRR-DUXPYHPUSA-N	254.087	-0.816	0	40	CBAB	
Nc1ncnc2c1ccn2[C@@H]1C[C@@H](O)[C@H](CO)O1	2567613	NIJSNUNKSPLDTO-VGMNWLOBSA-N	250.258	-0.346	0	40	CBAB	
C[C@@H](C(=O)N1CCOCC1)[C@@H]1SC(=O)NC1=O	4316935	IZMUMBFIBIIFSV-RQJHMYQMSA-N	258.299	-0.167	0	40	CBAB	
COC(=O)CSc1nc2c(cnn2CCO)c(=O)[nH]1	7418111	YXHDGDRPTZWNIZ-UHFFFAOYSA-N	284.297	-0.623	0	40	CBAB	
CCOC(=O)N1CCN(CCC(=O)NC(N)=O)CC1	14189317	XZSCUBJKCOBVPS-UHFFFAOYSA-N	272.305	-0.655	0	40	CBAB	
O=C1CN(C(=O)CCCC(=O)NC2CC2)CCN1	40286001	WPJBNTPRIMNYOA-UHFFFAOYSA-N	253.302	-0.606	0	40	CBAB	
CNC(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1	40505501	KPGWGYPGWXDKNZ-UHFFFAOYSA-N	284.341	-0.273	0	40	CBAB	
CC1CCN(CCNC(=O)CN(C)S(C)(=O)=O)CC1	46957687	HONBAHATRSCKSL-UHFFFAOYSA-N	291.417	-0.274	0	40	CBAB	
Cc1nccn1CCNC(=O)C(=O)NCC(F)(F)F	49524430	QZOCGGQUWRFYOR-UHFFFAOYSA-N	278.234	-0.014	0	40	CBAB	
O=C(NCc1nnc2n1CCC2)N[C@@H]1CCS(=O)(=O)C1	55078457	OAASYFAFYBPQNZ-MRVPVSSYSA-N	299.356	-0.789	0	40	CBAB	
CCn1cnnc1CNC(=O)[C@H]1CCCN(C(N)=O)C1	69417741	MTRAFTHBDPGHLW-VIFPVBQESA-N	280.332	-0.295	0	40	CBAB	
COC[C@H](C)N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1	72304887	ONUZRGLPXCJVBY-KBPBESRZSA-N	299.415	-0.114	0	40	CBAB	
CN1C(=O)NC2(CCN(C(=O)c3ccn(C)n3)CC2)C1=O	72351074	JTKJSKGJUWWLBF-UHFFFAOYSA-N	291.311	-0.424	0	40	CBAB	
CC(=O)N1C[C@H]2CN(CC(=O)N(C)C)C(=O)[C@H]2C1	96245022	VCCANTVKJSPZMJ-UWVGGRQHSA-N	253.302	-0.989	0	40	CBAB	
CC(=O)N[C@@H]1[C@H](Oc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O	97973276	ZUJDLWWYFIZERS-XVIXHAIJSA-N	297.307	-0.991	0	40	CBAB	
COC(=O)CN1[C@H]2CC(O)C[C@H]1CC(C(=O)OC)C2	100050641	NFNRIFFHIZTOMV-WYNUPADASA-N	271.313	-0.064	0	40	CBAB	
O=C1[C@@H]2[C@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1O	105339905	HQQDXKDIQWQEPU-BOKPKCGUSA-N	289.287	-0.131	0	40	CBAB	
CN1C(=O)CO[C@H]2CN(C(=O)c3cnco3)C[C@@H]21	257244156	IKDPWMHXDSUYAH-CBAPKCEASA-N	251.242	-0.644	0	40	CBAB	
CCOCC(=O)N[C@H]1CCN(c2nccn3cnnc23)C1	575607651	OLCWRWRNHPOGII-JTQLQIEISA-N	290.327	-0.144	0	40	CBAB	
CN(C)S(=O)(=O)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1	1251069724	IOLYAYLGTCUPNQ-PHIMTYICSA-N	297.384	-0.349	0	40	CBAB	
CC(C)n1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C	12437216	BOKOSGUKUAJANC-UHFFFAOYSA-N	281.316	-0.581	0	40	CBAB	
NC(=O)C(NC(=O)c1cccc(Cl)c1)C(N)=O	23388148	CEPHJQWGIXCOFC-UHFFFAOYSA-N	255.661	-0.591	0	40	CBAB	
Cn1nnnc1SCCN1C(=O)NC(C)(C)C1=O	28008626	VMTNEACLFAJMTG-UHFFFAOYSA-N	270.318	-0.367	0	40	CBAB	
O=C(O)[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	40165248	HIXLLXLCNONZRH-BYNIDDHOSA-N	298.291	-0.862	0	40	CBAB	endogenous,in-man
C[C@@H](C(=O)NCCCN1CCOCC1)n1cncn1	42377479	WZUAVXUAIUCIAJ-NSHDSACASA-N	267.333	-0.322	0	40	CBAB	
Cn1c(=O)ccn(CC(=O)Nc2ncccc2O)c1=O	46670040	KIIUHWCCMWMHSH-UHFFFAOYSA-N	276.252	-0.714	0	40	CBAB	
COCCN(CC(N)=O)S(=O)(=O)c1c(C)noc1C	58283449	LWQVZFPFVWZPMY-UHFFFAOYSA-N	291.329	-0.586	0	40	CBAB	
CN(C)C[C@H]1CN(CCN2CCCC2=O)CCO1	69818851	CIAAQOSKQIJQAI-LBPRGKRZSA-N	255.362	-0.129	0	40	CBAB	
CCOCCS(=O)(=O)N(C)Cc1nc(C)n[nH]1	78824180	WYHYOEPQLHRKIU-UHFFFAOYSA-N	262.335	-0.089	0	40	CBAB	
O=C(CN1C(=O)CC2(CCCC2)C1=O)Nc1nn[nH]n1	79482538	MZMIANIBAYLBOH-UHFFFAOYSA-N	278.272	-0.543	0	40	CBAB	
Cc1nnc(CN2CCC(C(=O)NCCO)CC2)n1C	95954955	SBGDELZFCOELFD-UHFFFAOYSA-N	281.360	-0.556	0	40	CBAB	
COCCCNC(=O)CN1CCN(C[C@H](C)O)[C@H](C)C1	106869296	VRTIVNOLVMAHAE-OLZOCXBDSA-N	287.404	-0.474	0	40	CBAB	
CCN(CC)Cc1c(C(=O)O)[nH]c(=O)n(C)c1=O	222651280	ZCALXYBQGNJGAE-UHFFFAOYSA-N	255.274	-0.386	0	40	CBAB	
CC(=O)N1CCN(Cc2cccnc2)C[C@H](C(N)=O)C1	257243129	IFOLKPQGRVCKBA-ZDUSSCGKSA-N	276.340	-0.153	0	40	CBAB	
O=C(NC[C@H]1CCCO1)N1C[C@H]2C[C@H]1CS2(=O)=O	575605939	IFFIYZZCULBDCW-IVZWLZJFSA-N	274.342	-0.254	0	40	CBAB	
CC(C)N1C[C@@]2(CCCN(C[C@@H](O)CO)C2)C1=O	585099270	ACDDAOSUDQKZQQ-YPMHNXCESA-N	256.346	-0.328	0	40	CBAB	
CN1CCN(C(=O)N2C[C@H]3C[C@H]2CS3(=O)=O)CC1	585148643	ZRKVVKQJOUIUGT-VHSXEESVSA-N	273.358	-0.775	0	40	CBAB	
CNc1cccc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2O)n1	643585681	YTFRZNZGJDCKPU-XWIASGKRSA-N	295.339	-0.125	0	40	CBAB	
O=C(CCN1CC1)OCCOC(=O)CCN1CC1	1675237	PORWAZNYUPGJIW-UHFFFAOYSA-N	256.302	-0.516	0	40	CBAB	
C[C@H](Sc1nnc(CCC(N)=O)n1C)C(N)=O	7105580	MYOXGYRIWCDZLH-YFKPBYRVSA-N	257.319	-0.801	0	40	CBAB	
Cc1nn(C)c(C)c1C(=O)N1CCO[C@@H](C(=O)O)C1	43700716	OHMZDXISRFCEKH-SECBINFHSA-N	267.285	-0.037	0	40	CBAB	
CC(C)N1CCN(C(=O)c2cnccn2)[C@@H](C(N)=O)C1	72350915	BHVQAFNYQCRJLH-LLVKDONJSA-N	277.328	-0.503	0	40	CBAB	
Cc1noc([C@@H]2CN(CC(=O)N(C)C)CCO2)n1	72381813	MYDLWCUALJAOAL-VIFPVBQESA-N	254.290	-0.160	0	40	CBAB	
CC[C@@H](C)NC(=O)CN(C)S(=O)(=O)N(C)C	225961627	CDTHTRUZFJDIAS-MRVPVSSYSA-N	251.352	-0.361	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2cn(C)nc2C)C1	257266466	MDDREQAZXVSRLF-LLVKDONJSA-N	293.371	-0.522	0	40	CBAB	
O=S1(=O)N[C@@H]2CN(C3COC3)C[C@@H]2Oc2ncccc21	514289548	KSWNRKKASILEFA-ZJUUUORDSA-N	297.336	-0.796	0	40	CBAB	biogenic,in-vitro
O=c1[nH]cc(Cn2cnc3ncccc3c2=O)c(=O)[nH]1	1865676	NKMSZFWCJUERFU-UHFFFAOYSA-N	271.236	-0.784	0	40	CBAB	
Cc1nn(C)cc1C(=O)N1CC(C(=O)N(C)C)C1	19748660	MMBKVWKSEXLLIP-UHFFFAOYSA-N	250.302	-0.111	0	40	CBAB	
NC(=O)NC(=O)CCN1CCN(c2nccs2)CC1	21380165	FJGCIEMCOMYZSO-UHFFFAOYSA-N	283.357	-0.150	0	40	CBAB	
COCCNC(=O)CNc1cc(C)nc2ncnn12	29844183	FFMIMEABPUCUAI-UHFFFAOYSA-N	264.289	-0.393	0	40	CBAB	
C[C@H]1CN(C(=O)CCNS(C)(=O)=O)CCO1	44916124	ZJHKXXRLELDKKT-QMMMGPOBSA-N	250.320	-0.827	0	40	CBAB	
C[C@H](C(=O)NC(N)=O)N1CCN(c2ncccn2)CC1	57449214	QMAKQSUMRLEXEU-SECBINFHSA-N	278.316	-0.818	0	40	CBAB	
Cn1c(COn2nnc3ccccc32)cc(=O)n(C)c1=O	65562791	SDKFXLZOMVBEAP-UHFFFAOYSA-N	287.279	-0.543	0	40	CBAB	
C[C@H](NC[C@H]1CN(C)CCO1)C(=O)N1CCCC1	69493326	HCLPSIAEWGVHEN-RYUDHWBXSA-N	255.362	-0.083	0	40	CBAB	
C[C@H](O)CN1CCN(CC(=O)N[C@@H](C)C2CC2)CC1	70010920	LHTYKYADPPRGNQ-RYUDHWBXSA-N	269.389	-0.101	0	40	CBAB	
C[C@H]1CCCN(S(=O)(=O)CCS(C)(=O)=O)[C@@H]1CN	70177201	QHDXJVQIJVDCDS-VHSXEESVSA-N	298.430	-0.580	0	40	CBAB	
C[C@H](O)CN1CCN([C@@H](C)C(=O)NC[C@@H]2CCCO2)CC1	72267385	UWYPSCRPYBWNGY-IHRRRGAJSA-N	299.415	-0.332	0	40	CBAB	
NC(=O)[C@H]1CNCCN1C(=O)Cc1ccccc1F	88663110	RABIATLSEKCBQI-LLVKDONJSA-N	265.288	-0.346	0	40	CBAB	
O=c1c(NCCOCCO)c(NCc2ccccn2)c1=O	101691872	ROUDXMRIJPQTBZ-UHFFFAOYSA-N	291.307	-0.290	0	40	CBAB	
CNC(=O)[C@@H]1CN(Cc2c[nH]cn2)CCN(C(C)=O)C1	257208907	BOAMYCFEZQBUKV-LLVKDONJSA-N	279.344	-0.564	0	40	CBAB	
CNc1ncnc2c1ncn2[C@@H]1CC[C@@H](N)[C@@H](O)[C@@H]1O	257336597	YPDYWNQKXQHQQZ-KHUVANEUSA-N	278.316	-0.748	0	40	CBAB	
COC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	12917123	UJZWZJXYNPXJSW-UHFFFAOYSA-N	298.320	-0.406	0	40	CBAB	
COC[C@@H](C)NC(=O)CN(CC(N)=O)CC(C)C	26126535	WBDLVRRMRYOCJD-SNVBAGLBSA-N	259.350	-0.419	0	40	CBAB	
COC[C@@H](C)NC(=O)CN1CCN(C(=O)N(C)C)CC1	30968629	ZYIHPYXFNSTBJB-LLVKDONJSA-N	286.376	-0.563	0	40	CBAB	
CN1CC(=O)N(Cc2ccc(C(N)=O)cc2N)C1=O	37274050	WKTRMDQSILHKDP-UHFFFAOYSA-N	262.269	-0.238	0	40	CBAB	in-vitro
CNC(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1	40554024	YAOGWUIGINKPMY-UHFFFAOYSA-N	265.317	-0.046	0	40	CBAB	
CCNC(=O)CN1CCN(c2ncnc3nc[nH]c23)CC1	47510763	UHYIFSWYTNRCMX-UHFFFAOYSA-N	289.343	-0.389	0	40	CBAB	
Cn1cc(S(=O)(=O)NC[C@@H]2CCCN2)cc1C(N)=O	53254541	JVLXIULVOIUCII-QMMMGPOBSA-N	286.357	-0.846	0	40	CBAB	
COC(=O)NCC(=O)N(C)CC(=O)NC(C)(C)C	55041294	XZIFYFYBBUXOHF-UHFFFAOYSA-N	259.306	-0.285	0	40	CBAB	
Cc1nnc2n1C[C@H](NC(=O)[C@@H]1COCCO1)CC2	65467433	JCBIMRSWGUEWGL-ZJUUUORDSA-N	266.301	-0.567	0	40	CBAB	
CC(=O)NCCNC(=O)CN[C@@H](C)[C@H](C)n1cccn1	72269739	DOCITLZZJGZEGO-QWRGUYRKSA-N	281.360	-0.326	0	40	CBAB	
Cn1cnn(CC(=O)OC[C@@H]2CCCCO2)c1=O	95457306	IBYVJWPOOFQXEH-VIFPVBQESA-N	255.274	-0.306	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1O	257245536	IPZMFSYZFMMVED-VXGBXAGGSA-N	270.354	-0.219	0	40	CBAB	
O=S1(=O)N[C@@H]2CN(C3COC3)C[C@@H]2Oc2ccccc21	514289642	MROUEUPULGJZOK-PWSUYJOCSA-N	296.348	-0.191	0	40	CBAB	biogenic,in-vitro
CN1c2ccc(F)cc2N(CC(N)=O)S1(=O)=O	575612105	KKVLJWXDVMGZPE-UHFFFAOYSA-N	259.262	-0.188	0	40	CBAB	
OC[C@@H](O)[C@H](O)[C@@H](O)c1cnn(-c2ccccc2)n1	46935	JNMUJXXKLZFAIT-WOPDTQHZSA-N	265.269	-0.985	0	40	CBAB	
Cn1c(=O)c2[nH]c([C@H]3CC[C@H](O)C3)nc2n(C)c1=O	1402648	BSXJPPYQFWUPLM-BQBZGAKWSA-N	264.285	-0.411	0	40	CBAB	
CCOCCCNC(=O)C(=O)NC[C@@H]1CCCO1	4476043	LCAFLKHKPWGUOL-JTQLQIEISA-N	258.318	-0.176	0	40	CBAB	
CC(=O)OC[C@@H](OC(C)=O)[C@H]1OCO[C@@H]2COCO[C@@H]21	5249513	QYHRJLJIFREXHO-WISYIIOYSA-N	290.268	-0.404	0	40	CBAB	
CCOC(=O)C[C@@H](C(=O)OCC)S(=O)(=O)O	5855648	LZSHYKPUQCQJOP-LURJTMIESA-N	254.260	-0.241	0	40	CBAB	
NC(=O)c1ccccc1OCc1nc(N)nc(N)n1	15551550	DXCTVSAJRXBOBD-UHFFFAOYSA-N	260.257	-0.286	0	40	CBAB	
NCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	22048411	BNCJEZWKLUBUBB-YWVKMMECSA-N	286.401	-0.213	0	40	CBAB	
COCCN1C[C@H](C(=O)N2CCC[C@@H]2C(=O)O)CC1=O	33442070	RWQSMRHEJGPGDN-NXEZZACHSA-N	284.312	-0.443	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CCC[C@@H](O)C2)cc1C(N)=O	35612512	AUWQYKASQJQBIY-MRVPVSSYSA-N	287.341	-0.731	0	40	CBAB	
NCC(=O)N1C[C@@H](NC(=O)c2ccccc2)C[C@@H]1C(=O)O	43070001	BIZKIHUJGMSVFD-WDEREUQCSA-N	291.307	-0.571	0	40	CBAB	in-man
CCc1nc(NC(=O)N[C@@H]2CC(=O)N(C)C2)nn1C	48156079	XNNQHDKKZXZQMQ-SSDOTTSWSA-N	266.305	-0.270	0	40	CBAB	
CCCNC(=O)[C@H](C)N1CCN(S(=O)(=O)CC)CC1	52113604	PGPBGXUWRAAZPK-NSHDSACASA-N	291.417	-0.132	0	40	CBAB	
CONC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21	56656415	JCZVZSZDBLAOSX-SSDOTTSWSA-N	283.309	-0.209	0	40	CBAB	
NC(=O)C1CCN(C(=O)[C@H]2CSCCC(=O)N2)CC1	75171068	DIZHSJMHEXXNRX-SECBINFHSA-N	285.369	-0.668	0	40	CBAB	
Cc1cc(NC(=O)CN[C@H]2CCc3ncnn3C2)n(C)n1	75603408	VXJSYLVPEDXVAQ-JTQLQIEISA-N	289.343	-0.137	0	40	CBAB	
CCn1nc2c(N3CCC(N)CC3)nccn2c1=O	96530681	PIAPPXIDQIWYEV-UHFFFAOYSA-N	262.317	-0.162	0	40	CBAB	
O=C(O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	101146813	QNUBRHYSSHJWDH-GWOFURMSSA-N	269.253	-0.764	0	40	CBAB	
CCC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	217351957	JNGCRSFIQPFOEQ-UWVGGRQHSA-N	276.358	-0.990	0	40	CBAB	
CC(=O)NCC(=O)N1C[C@@H](O)[C@H](Oc2ccccc2)C1	257239425	HPECQRDLLKYYOS-CHWSQXEVSA-N	278.308	-0.227	0	40	CBAB	
CC(=O)N1CCN[C@H](C(=O)NCCc2ccccn2)C1	257249663	JJGSIVIQUCGMNV-ZDUSSCGKSA-N	276.340	-0.439	0	40	CBAB	
O=C(CCc1cncnc1)N1CCn2nnc(CO)c2C1	1565545261	CGTTXTRWBCPMNB-UHFFFAOYSA-N	288.311	-0.465	0	40	CBAB	
CC1=NON[C@@H]1OC[C@@](C)(N)COc1nonc1C	4142080	YAPUKCXULGZWBU-PSASIEDQSA-N	271.277	-0.272	0	40	CBAB	
CN(C)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C	6636971	WZMLFWCUMNESHT-UHFFFAOYSA-N	299.718	-0.825	0	40	CBAB	
O=C(Cn1nnc(-c2ccccc2)n1)N1CCNC1=O	7454934	WRYNAGKZSWURBB-UHFFFAOYSA-N	272.268	-0.108	0	40	CBAB	
CCOC(=O)c1cc(=O)n(C)c2c1c(=O)n(C)c(=O)n2C	13362666	XCLDFQAJKGTZAC-UHFFFAOYSA-N	293.279	-0.887	0	40	CBAB	
COC(=O)[C@H](NC(=O)c1cccc(NC=O)c1O)[C@@H](C)O	13370163	FKDSAXOHMLWBNA-GMSGAONNSA-N	296.279	-0.387	0	40	CBAB	biogenic,in-vitro
O=C(Nc1ccn(C[C@H](O)CO)c(=O)n1)c1ccccc1	15085317	PNXBHHYDDOCODN-NSHDSACASA-N	289.291	-0.151	0	40	CBAB	
O=C(O)[C@@H]1CCCN(C(=O)CCn2cncn2)C1	20258832	NMUGKSBMFBSUGE-SECBINFHSA-N	252.274	-0.009	0	40	CBAB	
CN(CC(=O)Nc1ccc(C(N)=O)cc1)S(C)(=O)=O	22606570	NJWXNLRNIKEVSQ-UHFFFAOYSA-N	285.325	-0.385	0	40	CBAB	
O=C(NC1CC1)[C@@H]1CCCN1c1ccc2nnnn2n1	40511179	FBPXFFOATGRJEB-VIFPVBQESA-N	273.300	-0.233	0	40	CBAB	
CCCNC(=O)[C@@H]1CN(S(N)(=O)=O)c2ccccc2O1	44907588	SETLJWOBFUPWRC-NSHDSACASA-N	299.352	-0.016	0	40	CBAB	
CCCCn1nnc(N2C[C@H](C(N)=O)CC2=O)n1	45887992	DCSAEOBYJGWNLA-SSDOTTSWSA-N	252.278	-0.689	0	40	CBAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1nnc2ccccc2n1	46088159	FIPBASUBJUAHMZ-MRVPVSSYSA-N	292.320	-0.058	0	40	CBAB	
CS(=O)(=O)N1CCC[C@H](c2cc(=O)[nH]c(N)n2)C1	72357103	FZQOZTLYBZCJDN-ZETCQYMHSA-N	272.330	-0.509	0	40	CBAB	
COCCN(Cc1ccco1)C(=O)[C@@H]1CNC(=O)N1	89414027	IUNYNMWTJOXKHK-JTQLQIEISA-N	267.285	-0.064	0	40	CBAB	
O=C(CCN1C(=O)c2ccncc2C1=O)N=c1[nH]cc[nH]1	95475046	UWSYCLHKPHTQLM-UHFFFAOYSA-N	285.263	-0.149	0	40	CBAB	
COC[C@@H]1CN(C(=O)c2cnccn2)Cc2nnn(C)c21	96060629	UFNHEBYFJRQFNP-VIFPVBQESA-N	288.311	-0.009	0	40	CBAB	
O=C1CC[C@@H](N2C(=O)[C@@H]3CCCC[C@H]3C2=O)C(=O)N1	100071929	IWKLKPPKVNKYPD-IWSPIJDZSA-N	264.281	-0.033	0	40	CBAB	
CCCN([C@H]1CC(=O)N(C)C1=O)S(=O)(=O)N(C)C	252484586	FZTUJXKLUGKUTR-QMMMGPOBSA-N	277.346	-0.738	0	40	CBAB	
COCCCNC(=O)[C@@]1(C)CN(C(C)=O)CCO1	257296797	RELOPTIQNWRGAT-GFCCVEGCSA-N	258.318	-0.224	0	40	CBAB	
O=C(CN1C(=O)CNC1=O)N1CC[C@H](c2ccn[nH]2)C1	257302199	SBXIUJNURVSQFP-QMMMGPOBSA-N	277.284	-0.723	0	40	CBAB	
Cc1ccc(C(=O)N2CCO[C@](C)(C(N)=O)C2)c(O)n1	257320305	VWDXBHVWUUOIND-ZDUSSCGKSA-N	279.296	-0.188	0	40	CBAB	
CCc1cc(C(=O)N2CCO[C@](C)(C(N)=O)C2)on1	257321840	WDMOSCXFKAXILM-LBPRGKRZSA-N	267.285	-0.047	0	40	CBAB	
COC[C@H]1CN(S(=O)(=O)N(C)C)Cc2cn(C)nc21	1251064287	MAYZWOAUOFNTDJ-SNVBAGLBSA-N	288.373	-0.228	0	40	CBAB	
COC(=O)/C=C/c1oc(=O)c(CO)c(OC)c1CO	1558500	UWAPCCUFQCTXOV-ONEGZZNKSA-N	270.237	-0.181	0	40	CBAB	
C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O	1576270	AYWFMKWBFAEGFI-XVKPBYJWSA-N	251.286	-0.748	0	40	CBAB	
COCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)OC)[C@@H]3C1=O	4124748	AWCFTIJKBYRZJA-FBKDDSFISA-N	281.308	-0.022	0	40	CBAB	
OC[C@@H]1O[C@@H](n2cnc3ncccc32)[C@H](O)[C@@H]1O	5495343	KQUWQIMEPZNRMJ-YSSBGUOXSA-N	251.242	-0.957	0	40	CBAB	
COc1ccn([C@H]2OCC[C@@H](OC(C)=O)[C@H]2O)c(=O)n1	5554334	BTHRLRYCCNVHDS-IEBDPFPHSA-N	284.268	-0.537	0	40	CBAB	
NS(=O)(=O)c1ccc(-n2nnnc2S)cc1	6528090	NZTVIVQQYCNWHY-UHFFFAOYSA-N	257.300	-0.402	0	40	CBAB	
CCn1nnnc1SCc1nc(N)nc(N)n1	24508885	KQGSXCVZIFVFMY-UHFFFAOYSA-N	253.295	-0.665	0	40	CBAB	
NCCCCCCN1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21	40167836	JMHBJMNETSHSIF-NXEZZACHSA-N	291.442	-0.139	0	40	CBAB	
C[C@H](C(=O)NCCCn1cncn1)S(C)(=O)=O	48150646	XNDDYXHKFRRHMH-MRVPVSSYSA-N	260.319	-0.783	0	40	CBAB	
O=C1NCCN(C(=O)c2cccc3ccnn23)[C@H]1CCO	72164184	NMDZGJGCYFKGOM-NSHDSACASA-N	288.307	-0.343	0	40	CBAB	
O=C(O)[C@H]1CCCCCN1C(=O)Cn1ccc(=O)[nH]c1=O	83882985	VATGFKQDSQVSJX-SECBINFHSA-N	295.295	-0.608	0	40	CBAB	
C[C@H](C(=O)N1CCOCC1)n1cccc(N)c1=O	95097259	DNLLMUWPNHEHQT-SECBINFHSA-N	251.286	-0.150	0	40	CBAB	
COCC(=O)N1CCc2ncc(Cn3cncn3)n2CC1	96067921	MJCYAGQDGNWJNW-UHFFFAOYSA-N	290.327	-0.446	0	40	CBAB	
Cn1nccc1C(=O)NCC(=O)N1CCSCC1	96192324	VGKLCFKASTZKSK-UHFFFAOYSA-N	268.342	-0.275	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)N[C@@H]2CN(C)C[C@H]2C)C[C@@H](C)O1	107142712	ZKLMFEUKNAMVDJ-DDHJBXDOSA-N	291.417	-0.120	0	40	CBAB	
C[S@](=O)(=S)OCCCO[S@@](C)(=O)=S	114098198	WZAXJZKBMPNHSM-CHWSQXEVSA-N	264.415	-0.008	0	40	CBAB	
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1[C@@H]1CCS(=O)(=O)C1	170622802	LFQGTPUPHNZRTJ-QGKZMRNZSA-N	281.333	-0.019	0	40	CBAB	
C[C@@]1(O)C[C@H](O)CNC[C@H]1n1cnc2c(N)ncnc21	257257061	KNXVKTRYEJCNLD-JOAULVNJSA-N	278.316	-0.945	0	40	CBAB	
Cn1cnnc1C1(C)CCN([C@@H]2COC[C@H]2O)CC1	257293715	QQVXIEOEQIMNRW-GHMZBOCLSA-N	266.345	-0.072	0	40	CBAB	
CS(=O)(=O)CCOCCOCCOCCO	2540785	CHYZYMGWQVELRE-UHFFFAOYSA-N	256.320	-0.927	0	40	CBAB	
O=C(N[C@@H]1CCSC1=O)C(=O)N[C@@H]1CCSC1=O	4506249	KRDXJUYKDDIXQO-PHDIDXHHSA-N	288.350	-0.717	0	40	CBAB	
CN(C)CCCNC(=O)c1c(C(=O)O)cnn1C	12397401	TVSUNNXHNIHOJT-UHFFFAOYSA-N	254.290	-0.200	0	40	CBAB	
C[C@@H](CO)NC(=O)CSC1=NC(=O)C[C@H](C)N1	16608366	AYALZGMZMKKOAN-BQBZGAKWSA-N	259.331	-0.519	0	40	CBAB	
OC[C@H](O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1	22038591	VDPXXIISLKSBNP-CYBMUJFWSA-N	294.351	-0.114	0	40	CBAB	
C[C@@H](O)CNc1ccnc2c1c(=O)n(C)c(=O)n2C	22767771	DZICPUNVLVCZII-SSDOTTSWSA-N	264.285	-0.575	0	40	CBAB	
Cc1c([C@H]2[C@@H](C(N)=O)[C@@](C)(O)Nc3ncnn32)cnn1C	28296222	MODPOASXGZATBR-HOTUBEGUSA-N	291.315	-0.855	0	40	CBAB	
COCCCNS(=O)(=O)c1nnc(NC(C)=O)s1	36182550	IWPNRKDOZGBFEA-UHFFFAOYSA-N	294.358	-0.189	0	40	CBAB	
CN(CCN1C(=O)CCC1=O)CC(=O)NC(C)(C)C	36397955	BGNWKKAVSVFULE-UHFFFAOYSA-N	269.345	-0.018	0	40	CBAB	
O=C(O)C[C@@H]1CN(S(=O)(=O)c2cccnc2)CCO1	91293835	ULYXEHXEFGMCAK-SECBINFHSA-N	286.309	-0.054	0	40	CBAB	
O=C1CN(C(=O)c2ccccn2)CCN1C[C@H]1CO1	95097853	KTKFNNOBQRPEQO-JTQLQIEISA-N	261.281	-0.235	0	40	CBAB	
CO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2COC[C@@H]21	96184967	WKKZCRBSIGCGCQ-AEJSXWLSSA-N	287.341	-0.546	0	40	CBAB	
CN1CCN(C(=O)c2cccn2C)C[C@@H](C(N)=O)C1	257237476	HGQKSXXVHJTWAC-JTQLQIEISA-N	264.329	-0.486	0	40	CBAB	
O=C(O)CCC(=O)NC[C@@]1(O)CCN(c2ncccn2)C1	257309022	TZFXQSOFIZYUDC-ZDUSSCGKSA-N	294.311	-0.601	0	40	CBAB	
CN(CCO)CCCN=c1[nH]c2ccccc2[n+](=O)[nH]1	409418457	XONIZJNOUMKMDQ-UHFFFAOYSA-N	278.336	-0.375	0	40	CBAB	
CN(CC(=O)NC[C@@H]1COC[C@@H](O)[C@H]1O)C1CCCC1	585284495	JBSTUJWAHQUWGD-QKCSRTOESA-N	286.372	-0.655	0	40	CBAB	
CN(C[C@H]1CCCN1C)C(=O)[C@@H]1CSCC(=O)N1	823133542	OEIMCYMWRCVWFC-ZJUUUORDSA-N	271.386	-0.229	0	40	CBAB	
N[C@@H](Cc1ccc(OS(=O)(=O)O)c(O)c1)C(=O)O	1570006114	KKZVNIAHQBJWCU-LURJTMIESA-N	277.254	-0.472	0	40	CBAB	
CN1C(=O)COC[C@H]2CN(Cc3nncn3C)CC[C@H]21	1888834411	YVOHBHGZQMKFNO-GHMZBOCLSA-N	279.344	-0.506	0	40	CBAB	
CN(C)c1nc(N(C)C)n([C@@H]2CCS(=O)(=O)C2)n1	4002069	GDFJFHXKRYQDFW-MRVPVSSYSA-N	273.362	-0.230	0	40	CBAB	
C[C@@H]1CC(=O)N=C(SC[C@H](O)COCCO)N1	5676755	RWESNHMNEORONR-HTQZYQBOSA-N	262.331	-0.646	0	40	CBAB	
CN(C)C(=O)CNC(=O)c1nn(C)c(=O)c2ccccc12	8359025	XYYFSWKMFAQOSR-UHFFFAOYSA-N	288.307	-0.249	0	40	CBAB	
Cc1cc(O)cc(O)c1C(=O)OC[C@@H](O)[C@H](O)CO	14609987	YTCVPMVUPQABQB-NXEZZACHSA-N	272.253	-0.723	0	40	CBAB	biogenic,in-vitro
NC(=O)Cc1ccc(OC[C@H](O)CN2CCOCC2)cc1	20444410	CXOXNROSKVCBFE-CYBMUJFWSA-N	294.351	-0.214	0	40	CBAB	
Cn1cccc1C(=O)NCCNC(=O)c1nccnc1N	23003369	UVLZXBMSBHGGEZ-UHFFFAOYSA-N	288.311	-0.443	0	40	CBAB	
Cc1cc(C)n(C[C@@H](C)CNC(=O)Cn2cnnn2)n1	48408275	BMXHMKIWXDLXSW-VIFPVBQESA-N	277.332	-0.061	0	40	CBAB	
COCCCNS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1	48411680	VKEFTIBHELOVLQ-UWVGGRQHSA-N	266.363	-0.034	0	40	CBAB	
C[S@](=O)c1ccc(C(=O)N2CCO[C@@H](C(N)=O)C2)cc1	50854760	WLYORZXKOCOZRV-BIBXISHDSA-N	296.348	-0.250	0	40	CBAB	
NS(=O)(=O)[C@@H]1CCN(c2ncc(Cl)cn2)C1	75092892	XRBMZHRXLBRJLV-SSDOTTSWSA-N	262.722	-0.003	0	40	CBAB	
COCCNC(=O)[C@]12COC[C@H]1CN(C1CCOCC1)C2	96111146	RRTYDINUIQWODE-IUODEOHRSA-N	298.383	-0.124	0	40	CBAB	
CN1CCC(NC(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	102332376	BVBWFQUILKMNDO-YFKTTZPYSA-N	280.324	-0.149	0	40	CBAB	
O=C1NC(=O)C(C(=O)Nc2ccccc2F)C(=O)N1	102375738	ZAJXTDDACWVFGI-UHFFFAOYSA-N	265.200	-0.254	0	40	CBAB	
Cc1nc(O)cc([C@H]2COCCN2C(=O)CN(C)C)n1	257220465	DKXQLVPGXBDRMI-LLVKDONJSA-N	280.328	-0.048	0	40	CBAB	
CCOc1ncccc1C(=O)N1C[C@@H](O)[C@H](NC(C)=O)C1	257299287	RPKWYXTVTNNLFI-VXGBXAGGSA-N	293.323	-0.198	0	40	CBAB	
CN1CCN(C(=O)c2ccncc2)[C@H](C(=O)N(C)C)C1	257340091	ZEMNTFHVFXHSEM-LBPRGKRZSA-N	276.340	-0.074	0	40	CBAB	
CC1(C)CNC(=O)[C@H]1NS(=O)(=O)C[C@@H]1CCCO1	585094134	GVVOTRKMEGXIOF-DTWKUNHWSA-N	276.358	-0.391	0	40	CBAB	
C[C@H]1CN2C[C@H](O)C[C@H]2CN1CC1(O)CCOCC1	585285353	XUEZZMVVYZWZPU-RWMBFGLXSA-N	270.373	-0.333	0	40	CBAB	
O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1	1840280	KEEQUKPFIGVVFR-UHFFFAOYSA-N	272.282	-0.834	0	40	CBAB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1	4294769	HSHGZXNAXBPPDL-MUWHJKNJSA-N	272.282	-0.869	0	40	CBAB	biogenic,in-vitro
O=C(Cn1nnc(-c2ccsc2)n1)N1CCNC1=O	9690129	XTLWZLYYWFZHGE-UHFFFAOYSA-N	278.297	-0.047	0	40	CBAB	
O=C(CSc1n[nH]c(=O)[nH]c1=O)N1CCCCCC1	13638204	PDMWYBFVHDVHQT-UHFFFAOYSA-N	284.341	-0.047	0	40	CBAB	
CN1CCN(CC(=O)Nc2ccccc2C(N)=O)CC1	23477106	OLFIDGLQNTXOSI-UHFFFAOYSA-N	276.340	-0.029	0	40	CBAB	
Cn1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)nn1	38489173	XZJCNSKYCCBBRC-UHFFFAOYSA-N	295.324	-0.608	0	40	CBAB	
C[C@@H](OC(=O)CCNC(=O)c1ccco1)C(N)=O	71794559	NNRBDMCOIVWWBL-SSDOTTSWSA-N	254.242	-0.184	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2cnc(C)cn2)CCO1	72379621	DFWARARCNURHDA-CYBMUJFWSA-N	278.312	-0.238	0	40	CBAB	
COC(=O)C1CN(C(=O)c2cnn3c2OCCC3)C1	85555387	BJJCPXHZINXTAF-UHFFFAOYSA-N	265.269	-0.089	0	40	CBAB	
O=C(NC[C@H]1OC[C@@H]2CCNC[C@H]12)c1ccnnc1	96056291	HVZRPWJKRCFZNT-SDDRHHMPSA-N	262.313	-0.169	0	40	CBAB	
COc1ccc2c(c1)[C@@](O)([C@@H]1SC(N)=NC1=O)C(=O)N2	96318471	KNVOAPXPJGJRRS-PRHODGIISA-N	293.304	-0.208	0	40	CBAB	
Cn1cc(CCC(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)cn1	257254270	KCKUSQWZKQCQBS-NWDGAFQWSA-N	292.339	-0.531	0	40	CBAB	
Cc1ccnc([C@@H]2CCN(C(=O)CNS(C)(=O)=O)C2)n1	257317571	VKIPYUDCUDZRSY-SNVBAGLBSA-N	298.368	-0.350	0	40	CBAB	
CC(=O)N1CCC[C@]1(CO)CC(=O)NCc1nccn1C	585281329	WFJSFHWNRNCVGF-CQSZACIVSA-N	294.355	-0.200	0	40	CBAB	
Cc1ccc(S(=O)(=O)CC(=O)NC(N)=O)cc1	1726537	NQVQYJGFKWPNAC-UHFFFAOYSA-N	256.283	-0.036	0	40	CBAB	
NC(=O)C[C@@H](NC[C@H](O)COc1ccccc1)C(=O)O	5604103	GMUWQMAVVSUBPD-GXSJLCMTSA-N	282.296	-0.656	0	40	CBAB	
Cn1nnn(CN2CCN(c3ncccn3)CC2)c1=S	14168520	GXWUDUPFUVMYMQ-UHFFFAOYSA-N	292.372	-0.084	0	40	CBAB	
O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)Cn1cnnn1	19511103	BPNXTZZWWNFXME-NSHDSACASA-N	287.279	-0.289	0	40	CBAB	
O=S1(=O)C[C@@H](N2CCCCC2)[C@@H](N2CCOCC2)C1	22870053	NCOYNTRWSWWXTL-OLZOCXBDSA-N	288.413	-0.030	0	40	CBAB	
O=C(CCn1nnc2ccccc2c1=O)OCCO	28452978	MYBYNXHPVJARKK-UHFFFAOYSA-N	263.253	-0.283	0	40	CBAB	
CN(C)S(=O)(=O)CCCN[C@H]1CCc2ncnn2C1	69630845	WORXDBMONVIVLS-JTQLQIEISA-N	287.389	-0.536	0	40	CBAB	
O=C1CC[C@H](NS(=O)(=O)CCc2ccccc2)C(=O)N1	90014901	COPIVSBRWYBAPW-NSHDSACASA-N	296.348	-0.046	0	40	CBAB	
CN(C)C(=O)N[C@@H]1CN(S(C)(=O)=O)[C@@H]2CCCO[C@H]12	96185863	OPOABQZVPXDHOX-OPRDCNLKSA-N	291.373	-0.551	0	40	CBAB	
Cc1cc(C(=O)N2CC[C@H]3C(=O)NCCO[C@H]3C2)no1	96208882	WCEZMQPNFJHSJI-KOLCDFICSA-N	279.296	-0.040	0	40	CBAB	
CNC(=O)[C@H]1CN(Cc2[nH]cnc2C)CCN(C(C)=O)C1	607854252	FYZYPZGUIRZUPD-LBPRGKRZSA-N	293.371	-0.256	0	40	CBAB	
O=C1NC2=C(C(=O)N(CCO)C2)[C@H](c2ccc(O)cc2)N1	7736438	QLXAUUDCQFOXRK-LBPRGKRZSA-N	289.291	-0.165	0	40	CBAB	
O=C(O)CCNC(=O)Cn1c(O)nc2ccccc2c1=O	8994234	PTUHBCVEXXKKNB-UHFFFAOYSA-N	291.263	-0.307	0	40	CBAB	
O=C(NCCN1CCNCC1)C(=O)NCc1ccccc1	19314199	ZUVOOFQEAIRLNR-UHFFFAOYSA-N	290.367	-0.676	0	40	CBAB	
CCCn1nnnc1CN1CCN(C(=O)N(C)C)CC1	40513741	CBDQWNMZFMFFQX-UHFFFAOYSA-N	281.364	-0.118	0	40	CBAB	
O=C(Cn1cccn1)NC[C@H]1CCS(=O)(=O)C1	44457246	CYLBBGVDMVJBEA-SECBINFHSA-N	257.315	-0.566	0	40	CBAB	
CCc1nc2n(n1)C[C@@H](NCCS(C)(=O)=O)CC2	71876943	DDDSGMLXXSRYLP-VIFPVBQESA-N	272.374	-0.211	0	40	CBAB	
C[C@@H]1NCCC[C@@H]1NS(=O)(=O)c1cnn(C)c1	91496831	VADUJWIKOHRIHC-WPRPVWTQSA-N	258.347	-0.161	0	40	CBAB	
COCCNC(=O)[C@]12C[C@@H]1CCN2C(=O)c1cn(C)cn1	2056224976	LXQICWQWQJASSQ-HZMBPMFUSA-N	292.339	-0.213	0	40	CBAB	
COc1nc2ccccc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4824402	TYFJOALIWJLQCO-USZNOCQGSA-N	280.280	-0.344	0	40	CBAB	
CSc1ncnc2nn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)cc12	5275135	RILARCZNYHFELC-RFOGZPIASA-N	298.324	-0.840	0	40	CBAB	
CC(C)OCCCNC(=O)C(=O)NCCCN(C)C	6328088	BGTDDMOSFFUOLK-UHFFFAOYSA-N	273.377	-0.014	0	40	CBAB	
Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1	9214234	OLXZPDWKRNYJJZ-FSDSQADBSA-N	251.246	-0.951	0	40	CBAB	in-vitro
OCCN1CCN(C[C@@H](O)COC2CCCC2)CC1	22917972	DNZNQWBQWKRECH-CYBMUJFWSA-N	272.389	-0.084	0	40	CBAB	
CC(=O)N1CCC[C@@H](C(=O)OCC(=O)N2CCNC2=O)C1	25167884	GZGSTYAHXXEGGJ-SNVBAGLBSA-N	297.311	-0.660	0	40	CBAB	
COCCn1c(=O)c2c(nc3n2CCCN3)n(C)c1=O	38486431	VTJMCESHGHILRM-UHFFFAOYSA-N	279.300	-0.641	0	40	CBAB	
COCCNC(=O)C(=O)Nc1ccc(O)c(C(=O)OC)c1	40285677	LZMSVRXDGZREFD-UHFFFAOYSA-N	296.279	-0.120	0	40	CBAB	
CNC(=O)C1CCN(c2ccc3nnnn3n2)CC1	45699571	PVOQKKDCESUSKR-UHFFFAOYSA-N	261.289	-0.518	0	40	CBAB	
Cc1noc(C)c1CC(=O)N1CCN(CC(N)=O)CC1	47616044	XEWVWCCNJFUFLE-UHFFFAOYSA-N	280.328	-0.537	0	40	CBAB	
C[C@H]1CN(S(=O)(=O)N2CC[C@H](N)C2)C[C@@H](C)O1	50242359	XSYYGWPTRMLMRF-AEJSXWLSSA-N	263.363	-0.627	0	40	CBAB	
C[C@@H](Cn1ccnc1)NC(=O)[C@@H]1CC(=O)N(C)C1	89904409	VTMJLZCJLCFVGM-VHSXEESVSA-N	250.302	-0.134	0	40	CBAB	
CNC(=O)c1cccc(NC(=O)NCCNC(C)=O)n1	89962695	XHTJUEWILZGGHY-UHFFFAOYSA-N	279.300	-0.301	0	40	CBAB	
COC[C@]1(CNC(=O)c2cc(C)nn2C)C[C@H](O)[C@H](O)C1	107430748	YSYRQUBDMOXJGM-IMRBUKKESA-N	297.355	-0.393	0	40	CBAB	biogenic,in-vitro
CNC(=O)[C@H]1CN(C)CCN(C(=O)Cc2cccnc2)C1	257342116	ZNDLNTNQHOZQBE-ZDUSSCGKSA-N	290.367	-0.240	0	40	CBAB	
Cc1nn(CC(=O)N2CCC3(CC2)OCCO3)c(=O)n1C	585090268	QGWPCZNIXBDHNN-UHFFFAOYSA-N	296.327	-0.744	0	40	CBAB	
CN1C(=O)CO[C@@H]2CCN(Cc3cn(C)cn3)C[C@@H]21	643913724	DYKXPNXOFMMMMZ-NWDGAFQWSA-N	264.329	-0.148	0	40	CBAB	
CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2O1	1565543294	FYJMUJFJUGZJJB-DYOQXNRMSA-N	294.351	-0.369	0	40	CBAB	
Nc1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)scc12	5580376	VTCXCOOTIXNZFE-HKVUECMASA-N	283.309	-0.573	0	40	CBAB	
NS(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2	12970904	XPRIVEDODHGKTJ-UHFFFAOYSA-N	255.255	-0.385	0	40	CBAB	
Cc1nn2c(=O)cc(CN3CCNCC3)nc2s1	20130013	GPDPYFMSFZGESH-UHFFFAOYSA-N	265.342	-0.135	0	40	CBAB	
CCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	32138054	AAMHBONTDOHMLX-UXXRCYHCSA-N	298.335	-0.182	0	40	CBAB	
COC(=O)CCCS(=O)(=O)NC[C@H]1CCOC1	42535891	WRCYJKVYWDCMFB-SECBINFHSA-N	265.331	-0.105	0	40	CBAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@H]2CCCO2)C1	42772902	QLPYPODLVGBOSS-NXEZZACHSA-N	276.358	-0.294	0	40	CBAB	
Cc1c(C(=O)N[C@@H]2CCS(=O)(=O)C2)cnn1C	54460172	OOEDAGDRAQHSAZ-MRVPVSSYSA-N	257.315	-0.355	0	40	CBAB	
COCCNC(=O)Cn1ncc2cccn2c1=O	72373594	GFZLYOIDONVCHZ-UHFFFAOYSA-N	250.258	-0.741	0	40	CBAB	
CC(=O)NC[C@@H]1CN(c2ccnc(N(C)C)n2)CCO1	77225523	HQPWTTJTDNMFSK-LLVKDONJSA-N	279.344	-0.116	0	40	CBAB	
CC(C)NC(=O)[C@H]1CN(C(N)=O)Cc2ccnn2C1	96188762	IMGJFQKZMYBHMF-VIFPVBQESA-N	265.317	-0.082	0	40	CBAB	
Cn1nc(C(=O)N[C@H]2CCn3nccc3C2)ccc1=O	244950859	FOWPIWUKHWCNNG-VIFPVBQESA-N	273.296	-0.278	0	40	CBAB	
CN(C)[C@@H]1CN(S(=O)(=O)C2CCCC2)C[C@H]1O	257210142	BTJGQAPEYFTVRT-GHMZBOCLSA-N	262.375	-0.135	0	40	CBAB	
CN1CCC[C@H](NC(=O)N2CCO[C@@H](C(=O)O)C2)C1=O	626776127	HYXDVSLPVVDWKQ-DTWKUNHWSA-N	285.300	-0.898	0	40	CBAB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(N)=O)c1	4494200	HAIGLDJHGXFXGM-UHFFFAOYSA-N	287.341	-0.636	0	40	CBAB	
CNC(=O)CN(C)S(=O)(=O)c1ccc(C(N)=O)cc1	16734660	DLZXPKCQFISQIU-UHFFFAOYSA-N	285.325	-0.848	0	40	CBAB	
O=C1CC[C@H](C(=O)NCCCn2ccnc2)CN1	47699125	XAIJUAADAIMWKM-JTQLQIEISA-N	250.302	-0.084	0	40	CBAB	
CCN1C[C@@H](C(=O)NCc2nncn2CC)CC1=O	69327629	TVBPCQQJXCKQBS-VIFPVBQESA-N	265.317	-0.217	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN1C(=O)c1cccnc1N	72350921	XUDJFBYURNOGHL-SNVBAGLBSA-N	277.328	-0.834	0	40	CBAB	
CN1CC(=O)N(CC(=O)N2CCC[C@H](N(C)C)C2)C1=O	75664500	CQXAEUUDGPTRDU-JTQLQIEISA-N	282.344	-0.567	0	40	CBAB	
CCS(=O)(=O)Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1	105993592	DBAKVINMQKWAPW-UHFFFAOYSA-N	269.282	-0.022	0	40	CBAB	
CN(C)C[C@@]1(O)CCN(C(=O)Cc2cnc[nH]2)C1	205685836	DURRQKOSCKEPAO-LBPRGKRZSA-N	252.318	-0.523	0	40	CBAB	
Oc1nc([C@@H]2CNC[C@H](O)[C@H]2O)nc2ccccc12	253536618	YNKSWQKXYOKZKT-MIMYLULJSA-N	261.281	-0.256	0	40	CBAB	
CN1C(=O)c2ccccc2[C@]1(O)C(=O)N1CCOCC1	255188153	ISCQXZIRHMTCIK-AWEZNQCLSA-N	276.292	-0.224	0	40	CBAB	
Cc1cc(O)nc([C@H]2CN(CC(=O)O)CCO2)n1	257217112	CXNAHKZPBRHKCN-MRVPVSSYSA-N	253.258	-0.051	0	40	CBAB	
CCCn1ccnc1CN1C[C@@H](O)[C@H](NC(=O)COC)C1	257265711	LZZIGBQPADRUIJ-VXGBXAGGSA-N	296.371	-0.399	0	40	CBAB	
CCO[C@@H]1C[C@H]1C(=O)N(C)CC(=O)N1CCOCC1	331948129	YNMIEPDPZJNYJO-GHMZBOCLSA-N	270.329	-0.271	0	40	CBAB	
CC(C)CCN[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cncn2)[C@H]1O	1534640183	PUHKGCQWTHOXFR-NJMOYASZSA-N	282.344	-0.061	0	40	CBAB	
CCOC(=O)c1c(O)[n+]([O-])c2ccc(OC)cc2[n+]1[O-]	2274317	JHVXPZIBIBATQC-UHFFFAOYSA-N	280.236	-0.003	0	40	CBAB	
O=C(C[C@H](NCCO)C(=O)O)Nc1cccc(O)c1	2697492	MZHJYTYGHIDLJS-JTQLQIEISA-N	268.269	-0.244	0	40	CBAB	
CCCC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H](O)CO	5781676	WFVFQUPBGWFLMB-RPWYLVQBSA-N	290.312	-0.072	0	40	CBAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)NN1CCOCC1	13626876	XJZSJJRNTWNNKZ-UHFFFAOYSA-N	288.307	-0.171	0	40	CBAB	
CC[C@@H](C)NC(=O)Cn1nnc2c(C)nn(C)c2c1=O	32647284	XBIJAIZOSWLPOT-SSDOTTSWSA-N	278.316	-0.252	0	40	CBAB	
C[C@@H]1CCCN(S(=O)(=O)CCS(C)(=O)=O)[C@@H]1CN	70177200	QHDXJVQIJVDCDS-NXEZZACHSA-N	298.430	-0.580	0	40	CBAB	
CN(C)C(=O)CNC(=O)[C@@H]1CCC(=O)N1Cc1ccco1	72239559	VRJFCHNQPYGOLN-NSHDSACASA-N	293.323	-0.025	0	40	CBAB	
CN(CCO)C(=O)[C@H]1CCN(c2ncccn2)C1	72382146	BLNFTWMYCKLBMO-JTQLQIEISA-N	250.302	-0.246	0	40	CBAB	
COCCNC(=O)CN1CCC(N2CCN(C)C2=O)CC1	75131417	OEBHBEPOVLCYTG-UHFFFAOYSA-N	298.387	-0.419	0	40	CBAB	
COC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CNC(C)=O	96249902	ZXQGOTBLMCQULT-GVXVVHGQSA-N	270.329	-0.225	0	40	CBAB	
CCCCNC(=O)CN(C)S(=O)(=O)N(C)C	225961574	JBCILVAWGLGNPO-UHFFFAOYSA-N	251.352	-0.359	0	40	CBAB	
CN1CCC(N2C[C@@H](O)[C@H](NC(=O)c3cc[nH]n3)C2)CC1	257305495	SQHAVUCRJOAQDN-CHWSQXEVSA-N	293.371	-0.721	0	40	CBAB	
CN(CC(N)=O)C[C@H]1CN(c2ccc(F)cn2)CCO1	283845069	TWJXADWGLAZLMW-NSHDSACASA-N	282.319	-0.157	0	40	CBAB	
O=C(NCCOCCN1C(=O)CCC1=O)c1ccccn1	575620176	QSQWFEFXGSUMHR-UHFFFAOYSA-N	291.307	-0.023	0	40	CBAB	
CC(C)CN(C(=O)Cn1cccn1)[C@@H]1COC[C@@H](O)[C@H]1O	585286977	PUOILLIEAVEHGP-BZPMIXESSA-N	297.355	-0.512	0	40	CBAB	
C[C@@H](O)CNC(=O)c1ccc(C(=O)NC[C@@H](C)O)cc1	1705777	ROHSLYYOPPECMM-NXEZZACHSA-N	280.324	-0.092	0	40	CBAB	
CC(=O)N[C@H]1[C@@H](Oc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O	5438604	ZUJDLWWYFIZERS-KSTCHIGDSA-N	297.307	-0.991	0	40	CBAB	in-vitro
CC(=O)OC1=c2ccccc2=C(O)[C@H]2[C@@H]1C=NN2C(C)=O	5602151	OLKONXYSUGTWSO-QWHCGFSZSA-N	286.287	-0.130	0	40	CBAB	
Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(N)(=O)=O	6733193	NOHRYQGMFWAUBQ-UHFFFAOYSA-N	255.255	-0.828	0	40	CBAB	
Cn1ncc(NC(=O)c2c(C(=O)O)cnn2C)c1C(N)=O	12397542	UMPNPZXGXSRDQL-UHFFFAOYSA-N	292.255	-0.797	0	40	CBAB	
CCOC(=O)C[C@H](NCCN1CC1)C(=O)OCC	19365979	KAHGTDLJHIOLKD-JTQLQIEISA-N	258.318	-0.224	0	40	CBAB	
O=C1NC2(CCCC2)C(=O)N1C[C@@H](O)CN1CCOCC1	24094704	HZKUICBXGVKRPH-NSHDSACASA-N	297.355	-0.456	0	40	CBAB	
CC(C)N1C[C@@H](C(=O)N2CCO[C@H](C(=O)O)C2)CC1=O	43701864	LVTKLGDDIAWIMJ-UWVGGRQHSA-N	284.312	-0.445	0	40	CBAB	
C[C@H]1C(=O)NCCN1C(=O)[C@@H]1CC12CCNCC2	70256777	AWOXALFGGCRUSR-UWVGGRQHSA-N	251.330	-0.277	0	40	CBAB	
Cc1nc([C@H]2CN(C(=O)CO)CCO2)cc(N(C)C)n1	72387694	JJTHOSJPTJSPRE-LLVKDONJSA-N	280.328	-0.257	0	40	CBAB	
CC[C@H]1CN(C(=O)CN2CC(=O)NC2=O)C[C@@H]1N(C)C	89948414	QTYPTWWSGSQIFQ-UWVGGRQHSA-N	282.344	-0.663	0	40	CBAB	
CC[C@H](N[C@H]1CCN(S(C)(=O)=O)C[C@@H]1CC)C(N)=O	89948726	IXZBDOOMIOTWFG-DCAQKATOSA-N	291.417	-0.100	0	40	CBAB	
COCCN1CCO[C@H]2CCN(C(=O)COC)C[C@@H]21	108532147	UBDZRXIFOVMVEJ-RYUDHWBXSA-N	272.345	-0.419	0	40	CBAB	
O=S1(=O)C[C@@H](O)[C@@H](NS(=O)(=O)c2ccccc2)C1	111939138	CSTGVDVUBXIYPA-VHSXEESVSA-N	291.350	-0.877	0	40	CBAB	
CS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(N)C(=O)O	218015749	NSDLNZPQGPWIEN-QXEWZRGKSA-N	255.295	-0.021	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)c2cscn2)CCN1C	257222258	DSOVXCWIGCSXLC-VIFPVBQESA-N	268.342	-0.355	0	40	CBAB	
CC(=O)N[C@@H](CSCC[C@H](O)CO)C(=O)O	2509729	VGJNEDFZFZCLSX-YUMQZZPRSA-N	251.304	-0.948	0	40	CBAB	in-vitro
O=S(=O)(NCCO)c1ccc2nsnc2c1	6335406	OZGLCZNUPJYHHM-UHFFFAOYSA-N	259.312	-0.038	0	40	CBAB	
CC(=O)NCCCNS(=O)(=O)N(C)C(C)C	58312844	YRXPSRISOLUFAD-UHFFFAOYSA-N	251.352	-0.313	0	40	CBAB	
CN(CCO)C[C@H](O)c1ccc2c(c1)NC(=O)CO2	62353979	KETJQYXHHHYEEO-NSHDSACASA-N	266.297	-0.025	0	40	CBAB	
COc1cccc(CN2C(=O)CNC(=O)[C@H]2[C@@H](C)O)c1	72233585	HAGZSNAMVKKWFG-NOZJJQNGSA-N	278.308	-0.097	0	40	CBAB	
O=C(Cn1cncn1)Nc1cc(N2CCOCC2)ncn1	75166265	VBCJYWHSSUUMFW-UHFFFAOYSA-N	289.299	-0.457	0	40	CBAB	
Cc1nnc([C@H]2CO[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)o1	96216484	ANVUXEZLRFPPQF-HRDYMLBCSA-N	273.314	-0.248	0	40	CBAB	
COC[C@@H]1CN(C)C[C@@]12CCN(S(=O)(=O)N(C)C)C2	96220198	FKODVNFWHBKPLQ-NWDGAFQWSA-N	291.417	-0.307	0	40	CBAB	
O=C(O)Cn1ncc(N2CCOCC2)c(Cl)c1=O	96516176	OQXZAPAMWBVNJG-UHFFFAOYSA-N	273.676	-0.182	0	40	CBAB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc(O)cc1)[C@@H](O)[C@H]3O	100871251	RUZJHGZWQGZKNT-RHIYVLOFSA-N	289.287	-0.131	0	40	CBAB	
O=CN1CCN(c2c(NCc3ccco3)c(=O)c2=O)CC1	101691412	CJKKUMKJYKNEKV-UHFFFAOYSA-N	289.291	-0.234	0	40	CBAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)N1CCNC1=O	102698425	JOTZPXKULSBSQF-IUCAKERBSA-N	277.280	-0.511	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CN	218133052	CRJMXHAJWOXCEO-TUAOUCFPSA-N	284.337	-0.418	0	40	CBAB	
O=C(Cn1ncccc1=O)N1CC[C@H](n2ccnn2)C1	585321574	XQSKIDOYHHULKL-JTQLQIEISA-N	274.284	-0.692	0	40	CBAB	
O=C(NC1CC1)[C@@H]1CN([C@H]2CCCNC2=O)CCO1	1889070547	UDZMIJDQNRFYIH-QWRGUYRKSA-N	267.329	-0.756	0	40	CBAB	
Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1	3034068	JPXBZYGAWLXNHZ-UHFFFAOYSA-N	265.317	-0.268	0	40	CBAB	
O=C(CC(=O)NC[C@@H]1CCCO1)NC[C@@H]1CCCO1	3242736	YQZIBQSZKSDPLD-QWRGUYRKSA-N	270.329	-0.033	0	40	CBAB	
COc1ccc(N[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1	4959826	ICFNOMMVIVXKRQ-XDRJVHLBSA-N	269.297	-0.065	0	40	CBAB	
CCOc1ccccc1-n1ccn(CC(N)=O)c(=O)c1=O	22725003	VYUNKOUWINAVNG-UHFFFAOYSA-N	289.291	-0.117	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NC1CCCC1	33327138	NUXVRXLDMVPJDS-UHFFFAOYSA-N	273.314	-0.407	0	40	CBAB	
O=C(CNS(=O)(=O)c1ccccc1)NCCCO	35607188	FZQLAKCAMNFDEA-UHFFFAOYSA-N	272.326	-0.537	0	40	CBAB	
O=C1NCCCC[C@H]1NS(=O)(=O)N1CCCCC1	44935820	SRXPQWPVKAKAOZ-SNVBAGLBSA-N	275.374	-0.025	0	40	CBAB	
CC(C)CN(CC(=O)O)C(=O)[C@H]1CCS(=O)(=O)C1	59881935	HQKRICBFYBEHKN-VIFPVBQESA-N	277.342	-0.010	0	40	CBAB	
CN(C)C[C@@H]1CN(C[C@H](O)Cn2cccn2)CCO1	69818954	QDCIDFUHXQSVKE-QWHCGFSZSA-N	268.361	-0.494	0	40	CBAB	
CC(C)C[C@@H](CNC(=O)[C@@H]1CNC(=O)N1)N1CCOCC1	89802488	UGVQFUNWZOQAKU-RYUDHWBXSA-N	298.387	-0.469	0	40	CBAB	
O=C1CN(C(=O)[C@H]2CCCO2)CCN1C[C@@H]1CO1	95097854	INCUPMFVYGSRSH-NXEZZACHSA-N	254.286	-0.765	0	40	CBAB	
COC[C@H](O)CN(C)c1ccc2nnc(C)n2n1	96429221	GKMKVOKXAUUQBO-SECBINFHSA-N	251.290	-0.124	0	40	CBAB	
C[C@]1(C(N)=O)CN(C(=O)CN2CCCCCC2)CCO1	257309057	TZIMESZEDMBGDA-CQSZACIVSA-N	283.372	-0.035	0	40	CBAB	
CCn1nccc1C(=O)N1C[C@H]2C[C@H]1CS2(=O)=O	575605607	GKESDJRBPLETKY-DTWKUNHWSA-N	269.326	-0.086	0	40	CBAB	
CNC(=O)[C@]1(C)CN(CC2(O)CCOCC2)CCO1	585262861	AZDJVLHKYZJYTP-LBPRGKRZSA-N	272.345	-0.635	0	40	CBAB	
CCCn1cc(N)c(C(=O)NCCN2CCOCC2)n1	685936792	ZHAAYXPLDYVISM-UHFFFAOYSA-N	281.360	-0.063	0	40	CBAB	
Cc1nccc(N2CC3(C2)OC(=O)N2CCNC[C@H]23)n1	1549161055	JRNCZRIKULQLRB-JTQLQIEISA-N	275.312	-0.232	0	40	CBAB	
CS(=O)(=O)c1cc(C(N)=O)cc(S(C)(=O)=O)c1	154187	QNQYQMFUYRDGQK-UHFFFAOYSA-N	277.323	-0.408	0	40	CBAB	
CCOC(=O)[C@@H]1C[C@H](O)[C@H](C(=O)OCC)C[C@@H]1O	1694935	LIDAQHTYHFTVGI-IMSYWVGJSA-N	260.286	-0.139	0	40	CBAB	in-vitro
CC1=C(C(N)=O)[C@@H](c2cnn(C)c2)n2ncnc2N1	2732242	DFYGFKYOUOLJOR-SECBINFHSA-N	259.273	-0.214	0	40	CBAB	
C[C@@H](OC(=O)Cn1cnc2ccccc2c1=O)C(N)=O	6545674	PYVVSZDIQBCNLS-MRVPVSSYSA-N	275.264	-0.187	0	40	CBAB	
Nc1[nH]c(=O)[nH]c(=O)c1[C@H]1OC(=O)c2ccccc21	11691424	QMBDGUFXPSNXEU-QMMMGPOBSA-N	259.221	-0.095	0	40	CBAB	
Cn1ccc(=O)n(CC(=O)NCCc2cccs2)c1=O	13009720	CWQQNEBANQRARZ-UHFFFAOYSA-N	293.348	-0.033	0	40	CBAB	
CN(CC(=O)NCc1ccccn1)S(C)(=O)=O	22606436	XOPOURMCKFYIQJ-UHFFFAOYSA-N	257.315	-0.411	0	40	CBAB	
C[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)[C@@H]1CCCO1	27907831	YBUHPKARQKZKIL-UWVGGRQHSA-N	281.312	-0.769	0	40	CBAB	
NC(=O)C(NC(=O)c1ccc(-n2cccc2)cc1)C(N)=O	32895231	JHKZOWNMJFHBLC-UHFFFAOYSA-N	286.291	-0.454	0	40	CBAB	
C[C@H](Cn1cccn1)NC(=O)CC[C@H]1NC(=O)NC1=O	42501490	ZHTMBHWJBJNDOW-RKDXNWHRSA-N	279.300	-0.624	0	40	CBAB	
C[C@@H](C(=O)O)N(C)C(=O)CN1C(=O)NC(C)(C)C1=O	54052004	ZRCMUCLASQZTTJ-LURJTMIESA-N	271.273	-0.752	0	40	CBAB	
C[C@@H](CNC(=O)N1CCN(S(C)(=O)=O)CC1)N(C)C	65452165	FDINWCHTKXUUQQ-JTQLQIEISA-N	292.405	-0.777	0	40	CBAB	
CN1C(=O)[C@@H]2[C@H](N=C(Br)N2C)N(C)C1=O	72226441	ZOWTYYHHGAZZPJ-CRCLSJGQSA-N	275.106	-0.099	0	40	CBAB	
CC(C)N1C(=O)N[C@@](C)([C@H]2CCCN(CC(N)=O)C2)C1=O	89869724	MTAMKZFUQLENJX-HZMBPMFUSA-N	296.371	-0.097	0	40	CBAB	
CCOC(=O)[C@@H](N)CCN1CC[C@H]1C(=O)OCC	96031220	JWXDZGJCKKEQPZ-UWVGGRQHSA-N	258.318	-0.096	0	40	CBAB	in-vitro
Cc1nc2nc(C(=O)N3CCOCC3)nn2c(O)c1C	102710221	VDPVMHAFVSOTQL-UHFFFAOYSA-N	277.284	-0.081	0	40	CBAB	
COc1ncc(CN2CC[C@H]3OCC(=O)N[C@H]3C2)cn1	257260887	LEXMSJPCVHNBSI-WDEREUQCSA-N	278.312	-0.426	0	40	CBAB	
CC(=O)N1CCN(C)[C@H](C(=O)NCc2ccccn2)C1	257267633	MIDOSRUTFMMCKK-ZDUSSCGKSA-N	276.340	-0.140	0	40	CBAB	
Cn1nc(N)cc1C(=O)NCCN1CCOCC1	685936490	AKOXUNPVWPOBNS-UHFFFAOYSA-N	253.306	-0.936	0	40	CBAB	
Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O	3885411	QTSNZFZCMRCYCV-UHFFFAOYSA-N	258.299	-0.005	0	40	CBAB	
COCc1cc(=O)[nH]c(N2CCN(C=O)CC2)n1	22448344	ZYGTVJFLCMXNFH-UHFFFAOYSA-N	252.274	-0.805	0	40	CBAB	
CC12CN3CCN(CC(C3)[C@]13NC(=O)N=C3O)C2	22576102	CIFOGPVRECFOPR-YPXMJKPUSA-N	250.302	-0.328	0	40	CBAB	
Cc1ccc(CNC(=O)Cn2ccc(=O)n(C)c2=O)n1C	36396001	YLKYPYXSDINTMG-UHFFFAOYSA-N	290.323	-0.490	0	40	CBAB	
Cn1ccc(C(=O)N2CCC[C@H](C(N)=O)C2)cc1=O	44606764	OVRMMVRGKPEQTO-JTQLQIEISA-N	263.297	-0.277	0	40	CBAB	
Cc1nn(CCO)c(C)c1CNCCNS(C)(=O)=O	51188295	OOOOIFLNYAIZMV-UHFFFAOYSA-N	290.389	-0.869	0	40	CBAB	
COC(CNC(=O)C1CN(S(=O)(=O)C2CC2)C1)OC	70818230	MZEPALWPJMKGRI-UHFFFAOYSA-N	292.357	-0.855	0	40	CBAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N)n2CCN1CCCCC1	72226874	VCSDOOCFZYZTJM-UHFFFAOYSA-N	292.343	-0.509	0	40	CBAB	
CCOC(=O)[C@H](C)N1CCN2C(=O)NC(=O)[C@@H]2C1	95407447	FAYHSVPGYIHYGO-YUMQZZPRSA-N	255.274	-0.826	0	40	CBAB	
CN1C(=O)CC[C@@H]2[C@H]1CCN2S(=O)(=O)c1cn(C)cn1	96186197	UKRDYUUOCYMBJV-NXEZZACHSA-N	298.368	-0.196	0	40	CBAB	
CN1C(=O)CO[C@@H]2CN(C(=O)c3cccnc3)C[C@H]21	96246268	OKBMWIDKLCMMHB-GHMZBOCLSA-N	261.281	-0.237	0	40	CBAB	
CCN1CCn2c(nn(Cc3nc(C)no3)c2=O)C1=O	98213027	DCUWWGVTDYAJKR-UHFFFAOYSA-N	278.272	-0.740	0	40	CBAB	
O=C(O)[C@H](O)[C@](O)(Cc1ccc(O)cc1)C(=O)O	3197531	TUODPMGCCJSJRH-GZMMTYOYSA-N	256.210	-0.804	0	40	CBAB	endogenous,in-man
CC1=NON[C@@H]1OC[C@](C)(N)COc1nonc1C	4142083	YAPUKCXULGZWBU-SCZZXKLOSA-N	271.277	-0.272	0	40	CBAB	
Cn1/c(=N/N)sc2cc(S(N)(=O)=O)ccc21	13285423	IWICVHCDMUGDGQ-FLIBITNWSA-N	258.328	-0.338	0	40	CBAB	
C[C@H]1CN(C(=S)c2cn(NCCO)nn2)C[C@@H](C)O1	16956799	ACEYZFBNWKCXMQ-DTORHVGOSA-N	285.373	-0.401	0	40	CBAB	
O=S1(=O)C[C@@H](N2CCCCC2)[C@H](N2CCOCC2)C1	22870056	NCOYNTRWSWWXTL-CHWSQXEVSA-N	288.413	-0.030	0	40	CBAB	
C[C@H](N)C(=O)N1CCOCCOCCOCCOCC1	39988382	ZCAKNTKZRAZVJB-LBPRGKRZSA-N	290.360	-0.758	0	40	CBAB	
NC(=O)CC1CCN(C(=O)Cn2cccn2)CC1	61979511	BAZHQVDLJQIMBE-UHFFFAOYSA-N	250.302	-0.003	0	40	CBAB	
CN1CCN(C(=O)Cc2ccccc2)[C@H](C(N)=O)C1	72365949	PDMDUHAXFVPOOK-LBPRGKRZSA-N	261.325	-0.143	0	40	CBAB	
COCc1cc(N[C@@H](C)C(N)=O)n2ncnc2n1	95469793	LTWTZWHCXBWUNJ-LURJTMIESA-N	250.262	-0.444	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(N)CN	252514802	DXPIRRZIEDDFJH-GMTAPVOTSA-N	258.318	-0.008	0	40	CBAB	
CCCS(=O)(=O)N1CC[C@H](O)[C@@H](NC(C)=O)CC1	257205955	BBFJVVXJWJSZAR-QWRGUYRKSA-N	278.374	-0.312	0	40	CBAB	
CN(C)S(=O)(=O)NCc1nc(-c2cnn(C)c2)no1	575615098	BPPOZBMSHOMJFY-UHFFFAOYSA-N	286.317	-0.634	0	40	CBAB	
CCOC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	116821	HCJZIYWMZKPFAV-UHFFFAOYSA-N	280.284	-0.613	0	40	CBAB	biogenic
CC(C)NC(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1	3276635	XKCOGBXTAAMQSL-UHFFFAOYSA-N	281.268	-0.289	0	40	CBAB	
CCOC(=O)C(NC(=O)c1cnn(C)c1)C(=O)OCC	25982189	VIUBFUQKCFDKFG-UHFFFAOYSA-N	283.284	-0.355	0	40	CBAB	
COCCNC(=O)CNS(=O)(=O)c1ccccc1	31070751	LNBFFZPCSZJVFX-UHFFFAOYSA-N	272.326	-0.273	0	40	CBAB	
CC[C@@H](C)N(CC(=O)O)C(=O)CN1C(=O)CN(C)C1=O	37590208	MOTFSPYPEOEWPN-MRVPVSSYSA-N	285.300	-0.408	0	40	CBAB	
O=C(c1cn[nH]c1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	37652613	DXUJYYFMRXBNAY-NSHDSACASA-N	278.312	-0.127	0	40	CBAB	
CN(C(=O)c1ccc[nH]c1=O)[C@@H]1CCS(=O)(=O)C1	40476468	QKJYTJLTALINNW-MRVPVSSYSA-N	270.310	-0.366	0	40	CBAB	
C[C@H]1CCCN(S(=O)(=O)NCCN2CCOCC2)C1	44910636	RBJYLTHNGABTPA-LBPRGKRZSA-N	291.417	-0.115	0	40	CBAB	
CN(C)CCCn1c(CO)cnc1S(C)(=O)=O	47219276	KYNRMQGXCQDIEU-UHFFFAOYSA-N	261.347	-0.269	0	40	CBAB	
N=C(N)NC[C@H](O)COc1ccc2c(c1)OCO2	58245858	LKOFUNVZLSWXKK-ZETCQYMHSA-N	253.258	-0.362	0	40	CBAB	
O=C(CO)N1CCc2onc(Cn3cccn3)c2C1	96259796	SEIYPFATVXBFOK-UHFFFAOYSA-N	262.269	-0.204	0	40	CBAB	
CN(C)Cc1c(C(=O)O)[nH]c(=O)n(C[C@H]2CCCO2)c1=O	222656639	MUZPEYRBLFCFJY-MRVPVSSYSA-N	297.311	-0.525	0	40	CBAB	
CCS(=O)(=O)N1CCCC[C@@H]1C(=O)N[C@H](C)C(=O)O	245204505	CJWSSJWFWPXUAE-RKDXNWHRSA-N	292.357	-0.220	0	40	CBAB	
Cn1nccc1C(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257211457	BYXPIVYVOVTBDB-NQBHXWOUSA-N	294.355	-0.626	0	40	CBAB	
COc1ccc(C2=NNC(=C3C(N)=NN=C3N)O2)cc1	6457838	RCISCUGHURQSJK-UHFFFAOYSA-N	272.268	-0.169	0	40	CBAB	
Cn1c2c(c(=O)n(C)c1=O)N[C@]1(N2)C(=O)Nc2ccccc21	13152223	GWLRDSXEAJOUHI-CQSZACIVSA-N	299.290	-0.274	0	40	CBAB	
COC(=O)[C@@H]1C(O)[C@H](C(=O)OC)[C@H](C)N(C)[C@@H]1C	31689318	BMQASILGIDNWMH-ZGHGJDBCSA-N	259.302	-0.352	0	40	CBAB	in-vitro
CN(C(=O)NC[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	42864279	FSWFMSBGJIIFMV-VHSXEESVSA-N	276.358	-0.006	0	40	CBAB	
CCc1cn(C[C@H](NC2CCC2)C(=O)O)c(=O)[nH]c1=O	67896128	MWOMZEPDPYRTKK-JTQLQIEISA-N	281.312	-0.306	0	40	CBAB	biogenic,in-vitro
Cc1ccc(C(=O)NCCCS(N)(=O)=O)c(=O)[nH]1	75121814	NSUUSQRBHQKEKN-UHFFFAOYSA-N	273.314	-0.908	0	40	CBAB	
O=C(O)CCN(CCC(=O)O)CCN1C(=O)C=CC1=O	75629732	LVXYEQQFMTUMLX-UHFFFAOYSA-N	284.268	-0.837	0	40	CBAB	
NC(=O)CN1CCCC[C@@H]2[C@H]1CCCN2C(=O)CCO	257223411	DXGJUJTUARDUFG-VXGBXAGGSA-N	283.372	-0.300	0	40	CBAB	
CC(C)(C)OC(=O)C[C@@H]1NC2(CNC1=O)COC2	306145812	RAIITWVGELTMPG-QMMMGPOBSA-N	256.302	-0.425	0	40	CBAB	
Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)c2cc[nH]n2)cn1	1565551233	KSKJYIVYZNSDBM-RYUDHWBXSA-N	275.312	-0.039	0	40	CBAB	
COCC(=O)N1CC[C@H]2C[C@@H](C(=O)NC3CC3)O[C@@H]2C1	2055719434	CLZLNHVTXAQMEM-ZMLRMANQSA-N	282.340	-0.083	0	40	CBAB	
C[C@](O)(C(=O)O)[C@H](NC(=O)c1ccccc1)C(=O)O	1737910	YTMRXGWMDUWDKS-PRHODGIISA-N	267.237	-0.295	0	40	CBAB	
O=S1(=O)C[C@@H](O)[C@@H](NCCc2ccccc2)C1	4041073	AZXCYZDDEDMKGM-NWDGAFQWSA-N	255.339	-0.023	0	40	CBAB	
N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O	4534013	YZQCXOFQZKCETR-NXEZZACHSA-N	280.280	-0.400	0	40	CBAB	endogenous,in-man
CC1(C)O[C@@H]2[C@H](O[C@@H](CO)[C@@H](O)[C@H]2OC(=O)CF)O1	4792410	FUDKQBGGFSYOSZ-VEFXURFASA-N	280.248	-0.903	0	40	CBAB	
Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=S)[nH]1	4803622	SCVJRXQHFJXZFZ-SRQIZXRXSA-N	283.313	-0.288	0	40	CBAB	
C[C@@H](OC(=O)Cn1c(=O)n(C)c2ccccc21)C(N)=O	9960304	UXKKVSJQHOPSJQ-MRVPVSSYSA-N	277.280	-0.243	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1[C@@H]1N[C@H](C(=O)O)CS1	11767062	BHYACOMOMUGLGA-MHTLYPKNSA-N	257.271	-0.840	0	40	CBAB	
Cc1ccc(N(C[C@H](O)[C@H](O)[C@@H](O)CO)N=O)cc1C	12652490	CFMVTIZLSNKVCX-AVGNSLFASA-N	284.312	-0.134	0	40	CBAB	biogenic
CC(=O)O[C@@H]1[C@@H](OC(C)=O)O[C@H](CO)[C@H]1OC(C)=O	14687150	BGAWRLZKVIFLKK-ZNSHCXBVSA-N	276.241	-0.870	0	40	CBAB	
Nc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	17156055	DPPZOCXNKWKSCK-UHFFFAOYSA-N	255.299	-0.611	0	40	CBAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCOCC1	40169202	ZCVOYHWWKNFPIS-VIFPVBQESA-N	262.331	-0.537	0	40	CBAB	
CN1C[C@H](C(=O)NC[C@H]2CCS(=O)(=O)C2)CC1=O	46198604	MQULVRZNLPNXIU-RKDXNWHRSA-N	274.342	-0.984	0	40	CBAB	
CC[C@@H](C)N(C)CCNS(=O)(=O)N1CCOCC1	69875451	XBUHMZUKPMNOGH-LLVKDONJSA-N	279.406	-0.117	0	40	CBAB	
Cc1cc(NC(=O)[C@@H](C)N)n([C@H]2CCS(=O)(=O)C2)n1	72220460	CBGDPRNDOTVXLK-BDAKNGLRSA-N	286.357	-0.163	0	40	CBAB	
CN(C)S(=O)(=O)N1CCC[C@@H]1c1cc(CO)[nH]n1	72357173	FIUBWFJHVFJBKU-SNVBAGLBSA-N	274.346	-0.155	0	40	CBAB	
CC(C)(C)OC(=O)N1CCS(=O)(=O)C[C@H](N)C1	85209995	HYCVZLIIBVVNHH-MRVPVSSYSA-N	264.347	-0.021	0	40	CBAB	
O=C(CN1C(=O)CNC1=O)N1CCC[C@H](c2ccn[nH]2)C1	257228232	FSXQLYAAOIPBRF-VIFPVBQESA-N	291.311	-0.333	0	40	CBAB	
COCCC(=O)N1CCN(C(C)C)C[C@@H]1C(N)=O	257243017	IFEKEHKQGCTOCX-SNVBAGLBSA-N	257.334	-0.571	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@]12CCN(C1COC1)C[C@@H]2O	1615120472	LDJMXEXEKCWNKZ-RYUDHWBXSA-N	290.385	-0.754	0	40	CBAB	
COCCNC(=O)[C@@]12C[C@H]1CCN2C(=O)c1cncnc1	2056225011	SBCWDHLHPLZRCW-BXUZGUMPSA-N	290.323	-0.156	0	40	CBAB	
COc1cc(=O)n2c(n1)S[C@H]1CS(=O)(=O)C[C@@H]12	12389830	FRVIQLRNMFIEHA-WDSKDSINSA-N	274.323	-0.304	0	40	CBAB	
Cn1c(=O)c2cc(C(=O)NCCO)sc2n(C)c1=O	12422745	ZMEOSPADPDOFSO-UHFFFAOYSA-N	283.309	-0.979	0	40	CBAB	
CN(c1nc2nonc2nc1N(C)[N+](=O)[O-])[N+](=O)[O-]	13633599	FSEMGMUMQCBPMJ-UHFFFAOYSA-N	270.165	-0.731	0	40	CBAB	
CCOC(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	15107416	HYRISXJXPAFJIK-ZETCQYMHSA-N	280.284	-0.442	0	40	CBAB	
O=C(NCCN1CCOCC1)C(=O)NC1CCCC1	23105346	GBIRZJDLQUOYLR-UHFFFAOYSA-N	269.345	-0.506	0	40	CBAB	
CC(C)CO[C@H](C)C(=O)NCCNS(C)(=O)=O	42403788	HIZKCYUCEUUYLK-SECBINFHSA-N	266.363	-0.287	0	40	CBAB	
Cc1cccc(C)c1OCC(=O)NC(C(N)=O)C(N)=O	42788244	CTIVJJIPQQLNJQ-UHFFFAOYSA-N	279.296	-0.862	0	40	CBAB	
O=C(CC[C@H]1NC(=O)NC1=O)NCc1ccccn1	47464690	GKCNWLMRXQXHEX-SECBINFHSA-N	262.269	-0.314	0	40	CBAB	
O=C1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)C(=O)N1	82261904	HQHPYXNXEDLNIP-MRVPVSSYSA-N	276.248	-0.050	0	40	CBAB	
CC(C)(C)OC(=O)N1CCS(=O)(=O)C[C@@H](N)C1	85209997	HYCVZLIIBVVNHH-QMMMGPOBSA-N	264.347	-0.021	0	40	CBAB	
C[C@@H](N1CCN(S(N)(=O)=O)CC1)C(F)(F)F	96454026	MIVOMRBNJYIODR-ZCFIWIBFSA-N	261.269	-0.242	0	40	CBAB	
CCc1cc(=O)n2nc(N3CCC(N)CC3)nc2[nH]1	110755376	UNTFFSGCYAGRHQ-UHFFFAOYSA-N	262.317	-0.093	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)c2cscn2)CCN1C(C)=O	257229477	FYGPASRGYAAHGN-JTQLQIEISA-N	296.352	-0.438	0	40	CBAB	
CCN1C(=O)CO[C@@H]2CN(C(=O)c3csnn3)C[C@H]21	1565550155	RRLHKMVMQKVJIH-RKDXNWHRSA-N	282.325	-0.390	0	40	CBAB	
O=C(NC1CC1)[C@H]1CN(CC(=O)N2CCCC2)CCO1	2298051648	ZCXQWBAIOQPLHF-GFCCVEGCSA-N	281.356	-0.412	0	40	CBAB	
CO[C@@H]1[C@H](C2CC(=O)NC(=O)C2)O[C@@H]2OC(C)(C)O[C@H]21	5742120	XCQWVOJDANVSLX-WHOHXGKFSA-N	285.296	-0.069	0	40	CBAB	
CN1CCOCCOCCN(C)CCN(C)CC1	19228133	RIZFIFAJOUNNHG-UHFFFAOYSA-N	259.394	-0.171	0	40	CBAB	
C[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)N1CCOCC1	20297533	JJTXDQGQOVIFQY-SSDOTTSWSA-N	284.341	-0.309	0	40	CBAB	
COCCNC(=O)C(=O)NCC1CCN(C)CC1	22998995	LHVQFGJTQVMBCG-UHFFFAOYSA-N	257.334	-0.793	0	40	CBAB	
CN(C)S(=O)(=O)N1CCC[C@H]1C(=O)NC1CC1	28324862	WOFYUEXBBCENFV-VIFPVBQESA-N	261.347	-0.464	0	40	CBAB	
Cc1nn(C)c(C)c1NC(=O)C(=O)N1CCN(C)CC1	44920812	DBVKQUUGPSRXBD-UHFFFAOYSA-N	279.344	-0.251	0	40	CBAB	
Nc1cccc(S(=O)(=O)N2CCOCC2)c1N	59407465	YNZYXALGCZGMNN-UHFFFAOYSA-N	257.315	-0.128	0	40	CBAB	
COC[C@](C)(O)CNC(=O)C(=O)Nc1cccnc1	70643953	SCYDKBLZCVSJOZ-GFCCVEGCSA-N	267.285	-0.466	0	40	CBAB	
O=C(Cn1cnnn1)N1CCCC[C@@H]1Cn1cccn1	72279914	YGBCKZFIYQEMCX-LLVKDONJSA-N	275.316	-0.049	0	40	CBAB	
Cn1ncnc1CN1CCO[C@H](C(=O)N2CCCC2)C1	1889101132	VZHVTQMZNOMHOS-NSHDSACASA-N	279.344	-0.362	0	40	CBAB	
COC(=O)c1ccc(NC(=O)C[C@@H]2NCCNC2=O)cc1	81672	FYQDLDQZUKTQQQ-NSHDSACASA-N	291.307	-0.110	0	40	CBAB	
COCCn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C	2101412	XAHLULPWCORYGB-UHFFFAOYSA-N	267.289	-0.864	0	40	CBAB	biogenic
Cc1ccc(CN2C(=O)C(=O)N(CC(N)=O)C2=O)cc1	2243910	LMYIUMYVEPZSIH-UHFFFAOYSA-N	275.264	-0.229	0	40	CBAB	
Cn1c(=O)oc2cc(S(=O)(=O)NCCCO)ccc21	11804493	GNIACBHBQGIRGD-UHFFFAOYSA-N	286.309	-0.208	0	40	CBAB	
Cc1noc([C@@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)n1	25057271	WKPWTVYWAKKZIZ-ZCFIWIBFSA-N	290.283	-0.266	0	40	CBAB	
C[C@@H](C(=O)NC1CC1)N1CCN([C@H](C)C(N)=O)CC1	25319497	AJISMQJDIFCWAL-ZJUUUORDSA-N	268.361	-0.855	0	40	CBAB	
O=C(O)CC[C@@H]1CCCN(C(=O)Cn2cnnn2)C1	49842055	FLOXESKNLOMNSN-VIFPVBQESA-N	267.289	-0.224	0	40	CBAB	
COCCN1C[C@@H](C(=O)N2CC[C@@H](C(=O)O)C2)CC1=O	62118794	GJUFVMMJZOPNOC-ZJUUUORDSA-N	284.312	-0.586	0	40	CBAB	
Cc1cc(NC(=O)CN2CCO[C@@H](CN(C)C)C2)n(C)n1	69928379	GBYXDVBKIYWUEB-LBPRGKRZSA-N	295.387	-0.071	0	40	CBAB	
O[C@@]1(CNCc2cn3c(n2)SCC3)CNCCOC1	77535417	QHOYMNHYYIFIQM-GFCCVEGCSA-N	284.385	-0.571	0	40	CBAB	
COc1nn(C)cc1C(=O)N1CCN(C[C@@H](C)O)CC1	85436818	FUOWJYBVPUXFHI-SNVBAGLBSA-N	282.344	-0.433	0	40	CBAB	
CCOC[C@H](O)Cn1nnn(-c2ccccc2)c1=O	193799775	AOEVMVINBDKOQP-LLVKDONJSA-N	264.285	-0.174	0	40	CBAB	
COC(=O)[C@@H]1CC(c2cnc(N3CCOCC3)nc2)=NO1	226081245	VWZJWAXFSJXWIU-NSHDSACASA-N	292.295	-0.021	0	40	CBAB	
O=C(C1CCOCC1)N1CC[C@@](O)(CN2CCOCC2)C1	257275834	NRCTWKWPVLMQCL-OAHLLOKOSA-N	298.383	-0.291	0	40	CBAB	
COC[C@]1(CC(=O)N(C)C)CCCN1CC(N)=O	585276012	KWRWKSLAEGJGBF-GFCCVEGCSA-N	257.334	-0.569	0	40	CBAB	
COCCS(=O)(=O)n1cc(-c2nccc(=N)[nH]2)cn1	1857793279	IVPATHYOSNUKBY-UHFFFAOYSA-N	283.313	-0.423	0	40	CBAB	
Cn1c(=O)c2c([S@](C)=O)snc2n(C)c1=O	4453614	LKOAMSCNATZTLZ-MRXNPFEDSA-N	259.312	-0.569	0	40	CBAB	
O=C(O)CNC(=O)OCCCCOC(=O)NCC(=O)O	4538688	LSASSJWXIOYUQL-UHFFFAOYSA-N	292.244	-0.612	0	40	CBAB	
O=C1N[C@H]2C(=C[C@H](O)[C@H](O)[C@@H]2O)c2cc3c(cc21)OCO3	5495708	YYDLFVZOIDOGSO-ZBPZKIAKSA-N	291.259	-0.993	0	40	CBAB	
NC(=O)C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O	16491484	OHXNRHYFNANGEC-MRVPVSSYSA-N	272.282	-0.707	0	40	CBAB	
CCC[C@@H](C)NC(=O)CN1CCNC(=O)[C@@H]1CC(=O)OC	40465827	AUZSCBWBUCJONL-MNOVXSKESA-N	299.371	-0.345	0	40	CBAB	
CC(=O)N[C@@H](C)C(=O)N1CCN(CC(C)(C)O)CC1	69705977	RNIGZGNBVMDKFO-JTQLQIEISA-N	271.361	-0.574	0	40	CBAB	
C[C@H](Cn1cccn1)NC(=O)Cc1nonc1N	72390461	QIRGVAMYLLGYGF-SSDOTTSWSA-N	250.262	-0.404	0	40	CBAB	
Cn1ccnc1C(=O)N[C@H]1CN(C(N)=O)[C@@H]2CCCO[C@H]12	96186892	AVPDVFJVWVJSDF-IVZWLZJFSA-N	293.327	-0.540	0	40	CBAB	
Cn1cnc(S(=O)(=O)N2CCC[C@@]3(CCNC3=O)C2)c1	96223775	DHCOLZTZDUBKSB-GFCCVEGCSA-N	298.368	-0.289	0	40	CBAB	
C[C@@H](N1CCN(C(=O)Cn2cnnn2)CC1)C(F)(F)F	96454438	CGRFHYCLLMBOMY-MRVPVSSYSA-N	292.265	-0.232	0	40	CBAB	
CCS(=O)(=O)CCN1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	104094629	HWAHRKQJXGSTRQ-XKNYDFJKSA-N	287.337	-0.417	0	40	CBAB	
CCN(CC)Cc1c(C(=O)O)[nH]c(=O)n(CCOC)c1=O	222653971	VNZYCNKZKWFTRC-UHFFFAOYSA-N	299.327	-0.277	0	40	CBAB	
CN1CCO[C@@](C)(C(=O)NCc2ccnn2C)C1	257332828	XYWBYZPHLCPEGZ-GFCCVEGCSA-N	252.318	-0.243	0	40	CBAB	
C[C@@H](C(=O)NCCC(=O)O)n1nnc2ccccc2c1=O	2326170	BWGVYOKRLXAQGW-QMMMGPOBSA-N	290.279	-0.057	0	40	CBAB	
NC(=O)NCC(=O)NC[C@H]1COc2ccccc2O1	3534455	DZIHVDGYYYQKLL-QMMMGPOBSA-N	265.269	-0.389	0	40	CBAB	
CN(C)S(=O)(=O)N[C@@H](C(=O)O)[C@@H](O)c1ccccc1	5509125	PMZZXSSRVVWKEH-ZJUUUORDSA-N	288.325	-0.431	0	40	CBAB	
Cn1cc(C(=O)O)c(C(=O)Nc2ncn(CC(=O)O)n2)n1	12397546	HDGWQEFOKBJGCC-UHFFFAOYSA-N	294.227	-0.953	0	40	CBAB	
O=S1(=O)CC[C@H](NC(=S)OCCOCCO)C1	40168500	JBWLUMZYFJROHY-QMMMGPOBSA-N	283.371	-0.927	0	40	CBAB	
NC(=O)CN1CCC(NC(=O)N2CCSCC2)CC1	44967546	JGIXNXLAUUNAIO-UHFFFAOYSA-N	286.401	-0.306	0	40	CBAB	
CN(CC(=O)N(C)C)Cc1nc2c(cnn2C)c(=O)[nH]1	54417816	CLMHQPPVJAILRW-UHFFFAOYSA-N	278.316	-0.823	0	40	CBAB	
COC(=O)[C@@H](C)NC(=O)N1CCN(c2ncccn2)CC1	80337675	KNLSRLBOVBQMFT-SNVBAGLBSA-N	293.327	-0.130	0	40	CBAB	
Cn1cccc1[C@@H](O)CCNC(=O)C(=O)NC1CC1	217945672	LHRNLMXFYDMNIC-NSHDSACASA-N	265.313	-0.157	0	40	CBAB	
O[C@H]1[C@H](O)CO[C@H](NC(=S)OC2CCCCC2)[C@@H]1O	254869439	IXMODFFLGDVTEY-YTWAJWBKSA-N	291.369	-0.351	0	40	CBAB	
Cc1nnc(NC(=O)N[C@H]2C=CS(=O)(=O)C2)s1	575421990	KETNAIIOIGEDLK-LURJTMIESA-N	274.327	0.279	0	40	CBAB	
NC(=O)CSc1nnc2n(N)c(=O)c3ccccc3n12	4927933	FYEFPCOJXWCLSZ-UHFFFAOYSA-N	290.308	-0.665	0	40	CBAB	
COCCCN1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21	40166576	IVQVMUUPTYURLW-YUMQZZPRSA-N	264.372	-0.621	0	40	CBAB	
CN(CC(N)=O)c1ccc(S(=O)(=O)N2CCCC2)cn1	40549360	SDSHAPSVIGSSRZ-UHFFFAOYSA-N	298.368	-0.212	0	40	CBAB	
Cc1nc2c(N[C@@H]3CCS(=O)(=O)C3)nc(N)nc2n1C	72240966	PBGASTXOLNIKPV-SSDOTTSWSA-N	296.356	-0.147	0	40	CBAB	
CC[C@@H](O)CN1CCN(C(=O)CN2CCCC2=O)CC1	72268883	NVIGJRNQFNYKJD-GFCCVEGCSA-N	283.372	-0.476	0	40	CBAB	
C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)N1CCOCC1	72282367	NIFFGCLOOBJYQO-VXGBXAGGSA-N	289.401	-0.268	0	40	CBAB	
O=C1NC[C@@H]2CN(C(=O)Nc3ccccc3)CCN2C1=O	79046153	ISKHUSOOJUBXHI-LLVKDONJSA-N	288.307	-0.139	0	40	CBAB	
CCCNC(=O)Cn1nc2n(c1=O)CCN(CC)C2=O	98213043	HPRNDWFTRPCPRW-UHFFFAOYSA-N	281.316	-0.953	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN(Cc2cncn2C)C1	257309790	UCKHLLKVOBDLNW-LLVKDONJSA-N	265.361	-0.470	0	40	CBAB	
CN1CCN(Cc2cncn2C)C[C@H](C(=O)N(C)C)C1	257342191	ZNMMKYGISQOBRG-GFCCVEGCSA-N	279.388	-0.128	0	40	CBAB	
Cc1ccc(NC[C@@H](O)[C@H](O)[C@H](O)CO)cc1C	57631	ZPFOXBJGVIUHDO-UPJWGTAASA-N	255.314	-0.210	0	40	CBAB	
O=C(O)[C@@H](CO)NS(=O)(=O)c1ccc(F)cc1	186565	SKHNUHDOTJKEAO-MRVPVSSYSA-N	263.246	-0.451	0	40	CBAB	
CCn1ccc(C(=O)Nc2cnn(C)c2C(N)=O)n1	2794051	GAHHIDSTGCMPID-UHFFFAOYSA-N	262.273	-0.012	0	40	CBAB	
O=C(Cn1cnnn1)NCc1ccc2c(c1)OCO2	8341592	BXBIYOYCHLSPCN-UHFFFAOYSA-N	261.241	-0.282	0	40	CBAB	
CC(C)OCCCNC(=O)CN(C)S(C)(=O)=O	22606632	KEIGQVRUJMUMPK-UHFFFAOYSA-N	266.363	-0.191	0	40	CBAB	
CC(C)CNC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C	23115378	QMBSDOXVCZINQW-UHFFFAOYSA-N	279.300	-0.805	0	40	CBAB	
CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCS(=O)(=O)C1	48301535	GUAKJKCLSZNALJ-UWVGGRQHSA-N	290.385	-0.302	0	40	CBAB	
COC(=O)CNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1	48433338	DDLVMGRYMZXIPB-VIFPVBQESA-N	280.280	-0.083	0	40	CBAB	
CCCN(CCO)CC(=O)N1CCN(C(=O)C2CC2)CC1	52691269	WQQRSCAXZHIJHK-UHFFFAOYSA-N	297.399	-0.229	0	40	CBAB	
NS(=O)(=O)N1CCC(C(=O)NC[C@H]2CCCO2)CC1	65609317	REXQJLMHVIKGAO-SNVBAGLBSA-N	291.373	-0.803	0	40	CBAB	
COCCCNC(=O)[C@H](C)N1CCO[C@H](CN(C)C)C1	69819042	JKPTVWCKPPFJAW-QWHCGFSZSA-N	287.404	-0.210	0	40	CBAB	
O=C(CSc1nnc(O)[nH]c1=O)NC[C@@H]1CCCO1	71405389	OYKADJAEHOMHCZ-LURJTMIESA-N	286.313	-0.742	0	40	CBAB	
CNC(=O)[C@H]1CCCCN1CC(=O)NC[C@@H]1CCCO1	89385951	XHFDFNCBSKFDAY-NWDGAFQWSA-N	283.372	-0.118	0	40	CBAB	
O=C(NC[C@@H]1CC[C@]2(CNCCOC2)O1)c1ccnnc1	96063492	BOOFJYAXEQHLAA-GXTWGEPZSA-N	292.339	-0.256	0	40	CBAB	
CCS(=O)(=O)N1CC[C@H]2OCC[C@@]2(C(=O)NC)C1	96064851	IPKCMEUUQFTZDO-MWLCHTKSSA-N	276.358	-0.437	0	40	CBAB	
NC(=O)[C@H]1CCCN1C(=O)C(=O)Nc1ccc(O)cc1	108458089	DQRKZXHEKUNHGO-SNVBAGLBSA-N	277.280	-0.193	0	40	CBAB	
CC(C)(C)c1nnc(N2CCC[C@@H]2C(=O)O)n(N)c1=O	226820820	YAWKSHPWEFFVKB-SSDOTTSWSA-N	281.316	-0.297	0	40	CBAB	
CN1C[C@]2(COCCN(CC(=O)N3CCCC3)C2)CC1=O	1615102088	MFIMVTXUXLLPHP-OAHLLOKOSA-N	295.383	-0.211	0	40	CBAB	
CC(C)C[C@@H](NC(=O)C1CCNCC1)C(=O)NCC(N)=O	4023860	GEIFMTUKLPJQFY-LLVKDONJSA-N	298.387	-0.882	0	40	CBAB	biogenic
N=C(N)N1CCC(C(N)=O)(N2CCCCC2)CC1	4182708	UKMQXMNUGDHYMX-UHFFFAOYSA-N	253.350	-0.314	0	40	CBAB	
Nc1cc(=O)n2c(n1)S[C@H]1CS(=O)(=O)C[C@@H]12	10494745	CMSONWYAMIDAEI-WHFBIAKZSA-N	259.312	-0.731	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(Cc2cnn(C)c2)CCO1	19746868	QWOLRUPVATXQOC-GFCCVEGCSA-N	252.318	-0.243	0	40	CBAB	
Cc1nnc(NC(=O)CNC(=O)c2ccc(=O)[nH]c2)s1	42384828	GJEWIBIDISAHLF-UHFFFAOYSA-N	293.308	-0.097	0	40	CBAB	
CN(CC(=O)Nc1ccn(C)n1)[C@H]1CCS(=O)(=O)C1	44910004	YPSBRWHFBHHRSF-VIFPVBQESA-N	286.357	-0.523	0	40	CBAB	
Cc1nnsc1C(=O)N1CCOC[C@H]1C(=O)O	88375039	VPSOIGISSHAEQG-LURJTMIESA-N	257.271	-0.228	0	40	CBAB	
CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C	257311807	ULCDADKJJBGRHP-GFCCVEGCSA-N	297.380	-0.263	0	40	CBAB	
CC(C)(C)OC(=O)N1CCN(C(=O)CC2(O)CNC2)CC1	575624252	SGBFRRSEJRPUGP-UHFFFAOYSA-N	299.371	-0.210	0	40	CBAB	
COCCN1C(=O)CO[C@H]2CCN(C3COC3)CC[C@@H]21	1615155846	SFEQTBCDUCRENR-STQMWFEESA-N	284.356	-0.277	0	40	CBAB	
CC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(C)=O	3798545	CFWRDBDJAOHXSH-SECBINFHSA-N	299.216	-0.427	0	40	CBAB	in-vitro
O=C1N[C@@H]2C(=C[C@H](O)[C@H](O)[C@@H]2O)c2cc3c(cc21)OCO3	5495707	YYDLFVZOIDOGSO-OQCKYNKVSA-N	291.259	-0.993	0	40	CBAB	
CNC(=O)C(=O)NCC(=O)NCCc1ccc(F)cc1	9114189	PSFLSMLCSBZJPH-UHFFFAOYSA-N	281.287	-0.653	0	40	CBAB	
Cn1nnnc1SCc1cc(=O)n2ncnc2[nH]1	10157053	CXKVYQAPMAUAAF-UHFFFAOYSA-N	264.274	-0.767	0	40	CBAB	
CCCc1cc(=O)[nH]c(N2CCN(CCO)CC2)n1	24252048	GPZVVJGVNJEVGM-UHFFFAOYSA-N	266.345	-0.163	0	40	CBAB	
C[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)[C@@H]1CCCO1	27907824	YBUHPKARQKZKIL-ZJUUUORDSA-N	281.312	-0.769	0	40	CBAB	
CNS(=O)(=O)c1ccc(S(=O)(=O)NC)cc1	37418230	LJZAFUKUFILBDZ-UHFFFAOYSA-N	264.328	-0.497	0	40	CBAB	
C[C@H](Cn1cncn1)NC(=O)[C@@H]1CC(=O)N(C)C1	65492414	PWRMNCMHKMKPLJ-RKDXNWHRSA-N	251.290	-0.739	0	40	CBAB	
O=C1NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21	65547640	MPMZSIFTJYMIBT-UHFFFAOYSA-N	296.304	-0.409	0	40	CBAB	
COC(=O)CNS(=O)(=O)c1cnn(C(C)C)c1	72239296	KUHSEMXZRYMLFW-UHFFFAOYSA-N	261.303	-0.085	0	40	CBAB	
COCCN(Cc1ccco1)C(=O)[C@H]1CNC(=O)N1	89414030	IUNYNMWTJOXKHK-SNVBAGLBSA-N	267.285	-0.064	0	40	CBAB	
O=C1CN(C(=O)c2ccncc2)CCN1C[C@H]1CO1	95097849	RTTIMWPOQAEMGG-NSHDSACASA-N	261.281	-0.235	0	40	CBAB	
CN(C)CCCNc1c(NCCN(C)C)c(=O)c1=O	101676008	WROYCXHVJWTPHY-UHFFFAOYSA-N	268.361	-0.380	0	40	CBAB	
Cn1nc(C(=O)N2CCC(n3nccn3)CC2)ccc1=O	238839406	HMSCBJLPOXMMBQ-UHFFFAOYSA-N	288.311	-0.151	0	40	CBAB	
CS(=O)(=O)NCCc1cncc([C@H]2CNCCO2)n1	257198136	UIZAONQQDMRFDQ-LLVKDONJSA-N	286.357	-0.771	0	40	CBAB	
CN(C)c1ncc2c(n1)[C@H]1CNC[C@H]1S(=O)(=O)C2	306138065	ROEBUCPGGSNBNJ-DTWKUNHWSA-N	268.342	-0.474	0	40	CBAB	
CC(C)(C)OC(=O)N1CC(O)(CC(=O)N2CCNCC2)C1	575624127	JCUFXIQTILVBJL-UHFFFAOYSA-N	299.371	-0.210	0	40	CBAB	
CS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1	1482912	GADARANMSDTFBO-UHFFFAOYSA-N	280.269	-0.235	0	40	CBAB	
CC1(C)O[C@H]2O[C@@H](CO)[C@@H](NC(=O)C(F)(F)F)[C@H]2O1	4983963	KQVNKVHOTHUJCR-BDVNFPICSA-N	285.218	-0.098	0	40	CBAB	
CCn1nnc2c(N3CCN(C=O)CC3)ncnc21	5250449	WYMXACUMZYLRQO-UHFFFAOYSA-N	261.289	-0.480	0	40	CBAB	
O=c1nc(N2CCN(c3ncccn3)CC2)cn[nH]1	11991018	WDTRFJOMDZRVER-UHFFFAOYSA-N	259.273	-0.719	0	40	CBAB	
Cc1nnc2n1C[C@@H](Nc1ccc3nnnn3n1)CC2	65567017	TZTOZGPZYAUUSL-QMMMGPOBSA-N	271.288	-0.154	0	40	CBAB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)NC(=O)[C@@H]12	100186237	WVLMWQONYHDZJY-QARKVSRYSA-N	295.247	-0.965	0	40	CBAB	
CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)CN	242722944	XZENJZYTTXWSKX-GMTAPVOTSA-N	258.318	-0.008	0	40	CBAB	
CCn1cc(C(=O)N2CC[C@@H]3OCC(=O)N(C)[C@H]3C2)cn1	257340264	ZFGIPKKHDSZASN-RYUDHWBXSA-N	292.339	-0.025	0	40	CBAB	
O=C(Nc1cnc(O)nc1O)N[C@H]1CCS(=O)(=O)C1	575422898	XMSPKTPZOJZOQU-YFKPBYRVSA-N	288.285	-0.804	0	40	CBAB	
N[C@H](Cc1ccc(O)cc1)C(=O)NCCS(=O)(=O)O	1611166	CEMCDWBEMPVIEH-SNVBAGLBSA-N	288.325	-0.734	0	40	CBAB	
NC(=O)NC(=O)Cn1ncc(Cl)c(Cl)c1=O	3464756	WYCJZNFHNRGKEH-UHFFFAOYSA-N	265.056	-0.255	0	40	CBAB	
O=C(NCc1nnc2ccccn12)c1cc(=O)[nH]c(=O)[nH]1	8405313	HRJJWORWPNPWFI-UHFFFAOYSA-N	286.251	-0.964	0	40	CBAB	
COC[C@H](C)NC(=O)CN(CC(N)=O)CC(C)C	26126542	WBDLVRRMRYOCJD-JTQLQIEISA-N	259.350	-0.419	0	40	CBAB	
C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCNC(=O)C1	27349022	YLZRSCFDYZXKMD-ZETCQYMHSA-N	265.321	-0.987	0	40	CBAB	
NCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	31775784	HEMNPQVGUOLMIN-MNOVXSKESA-N	297.380	-0.444	0	40	CBAB	biogenic
CC(C)(C)N1C(=O)N2CN(CCO)CN3C(=O)N[C@@H]1[C@H]32	33821826	PYSVNRWQTAWWFJ-DTWKUNHWSA-N	283.332	-0.577	0	40	CBAB	
CN(CCCNC(=O)[C@@H]1CCCO1)S(C)(=O)=O	40089396	DNBTUYNWYWCZNO-VIFPVBQESA-N	264.347	-0.437	0	40	CBAB	
CC[C@@H](CO)N1CCN([C@H]2CCN(C)C2=O)CC1	72304948	UVYLPIVGHIVZSV-RYUDHWBXSA-N	255.362	-0.394	0	40	CBAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cnoc3C)C[C@@H]2N1C	96182501	GLXXCOSKRZPVLI-JLLWLGSASA-N	292.339	-0.126	0	40	CBAB	
COCC(=O)N1CCn2cc(CN(C)C)nc2C1	96197175	XNROURXYIQFOTM-UHFFFAOYSA-N	252.318	-0.067	0	40	CBAB	
O=C(O)/C=C\C(=O)NCCCCNC(=O)/C=C/C(=O)O	104369407	ZLTXUIXUAWPYSU-CIIODKQPSA-N	284.268	-0.719	0	40	CBAB	
COc1ccc(CCNC(=O)C(=O)NC[C@H](C)O)cc1	170341174	ZHHXBJDBPQJILR-JTQLQIEISA-N	280.324	-0.149	0	40	CBAB	
O=C(Cn1cccn1)N1CC[C@](O)(CN2CCCC2)C1	257314847	UYTQELXHQNEBAA-AWEZNQCLSA-N	278.356	-0.058	0	40	CBAB	
CO[C@@H]1CCN(C(=O)CN(C)C)C[C@H]1CC(N)=O	585274760	NENKLCQYXGQKTP-NXEZZACHSA-N	257.334	-0.713	0	40	CBAB	
CN1CCN(S(C)(=O)=O)C[C@H](Cc2ccccn2)C1=O	19700826	DKIKELRFBIJPDM-NSHDSACASA-N	297.380	-0.026	0	40	CBAB	
CNS(=O)(=O)c1ccc(C(=O)N2CCNC(=O)C2)cc1	23421171	WOEWSSSKTZQPAQ-UHFFFAOYSA-N	297.336	-0.833	0	40	CBAB	
Nc1ncnc2c1ncn2C[C@@H](O)CN1CCOCC1	28617343	XMWCFQDRGGOBRV-VIFPVBQESA-N	278.316	-0.898	0	40	CBAB	
NC(=O)[C@H]1CCCN1C(=O)c1nccnc1C(=O)O	32069604	SBGRIEUBWATKLC-ZCFIWIBFSA-N	264.241	-0.735	0	40	CBAB	
Cn1ncc2c(=O)[nH]c(CN3CCC(C(N)=O)CC3)nc21	52798546	CHUAEPGIGGTDNA-UHFFFAOYSA-N	290.327	-0.646	0	40	CBAB	
CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)N1CCN(C=O)CC1	61721649	LSEFKNREWDEMMY-DTWKUNHWSA-N	254.286	-0.356	0	40	CBAB	
NNc1c(Cl)cncc1S(=O)(=O)N1CCNCC1	72210787	QBYBGUBBKNFMNL-UHFFFAOYSA-N	291.764	-0.386	0	40	CBAB	
C[C@H]1C[C@H]1C(=O)N1CCN(CCS(C)(=O)=O)CC1	72256520	HDJSWBMUHACJNJ-WDEREUQCSA-N	274.386	-0.169	0	40	CBAB	
Cn1nc(C2CN(S(C)(=O)=O)C2)c2nccnc21	72381714	XHQAOPFCVBBNTP-UHFFFAOYSA-N	267.314	-0.278	0	40	CBAB	
CCOC(=O)[C@H]1CCCN([C@@H]2CS(=O)(=O)C[C@H]2O)C1	84792531	XTZQODKBDHMPHD-HBNTYKKESA-N	291.369	-0.581	0	40	CBAB	
Cn1cc(N2CCC[C@H](N3CCNCC3)C2=O)cn1	95348328	SRKFIZYPCNBXMM-LBPRGKRZSA-N	263.345	-0.179	0	40	CBAB	in-vitro
C[C@@H]1NC(=O)COC12CCN(S(C)(=O)=O)CC2	96062215	CAAHPGRTOFXPCD-QMMMGPOBSA-N	262.331	-0.685	0	40	CBAB	
CN(C)CCCN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	100001864	LQPOKYQPPSTSHV-KZWBYHQPSA-N	280.324	-0.195	0	40	CBAB	
CCc1ncc(CN[C@@H](CC(N)=O)C(=O)O)cn1	218764738	AZXNTSZZVCABAC-QMMMGPOBSA-N	252.274	-0.543	0	40	CBAB	
Cc1nc(CC(=O)N2CCN(C)C[C@H](C(N)=O)C2)cs1	257206139	BCALEVHUQDETGG-JTQLQIEISA-N	296.396	-0.130	0	40	CBAB	
O=C(NCCc1ccccc1)C(=O)NC[C@]1(O)CCOC1	575415578	AQXLWNCWTOAGOH-OAHLLOKOSA-N	292.335	-0.387	0	40	CBAB	
CCN1CCNC(=O)C12CCN(C(=O)C1CC(O)C1)CC2	1565543493	YFWMVSJHVHPXPF-UHFFFAOYSA-N	295.383	-0.430	0	40	CBAB	
O=C(COc1cccc(-n2cnnn2)c1)N1CCOCC1	420467	SRBCXLMWVXKSCC-UHFFFAOYSA-N	289.295	-0.100	0	40	CBAB	
CC[n+]1cn(-c2ccc(S(=O)(=O)O)cc2)nn1	1703399	ZTMSFNCUNMIPMV-UHFFFAOYSA-O	255.279	-0.179	0	40	CBAB	
O=C(NCCO)C(=O)NC[C@@H]1OCCc2ccccc21	2503875	XCMVYQJEBQWXCD-LBPRGKRZSA-N	278.308	-0.475	0	40	CBAB	
COCCn1cc(S(=O)(=O)N(C)C)ccc1=O	18330508	YUXZDELMVHIBEF-UHFFFAOYSA-N	260.315	-0.255	0	40	CBAB	
CCOC(=O)N1CCN([C@@H](C)C(=O)NC(N)=O)CC1	23698663	SGLRWDZTAPJBRO-QMMMGPOBSA-N	272.305	-0.656	0	40	CBAB	
CSC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@H]1O	34328902	GXYLOXCSJFJFKA-SYKDKJQZSA-N	298.324	-0.898	0	40	CBAB	biogenic,in-vitro
CNC(=O)C1CCN(Cc2nnnn2C2CC2)CC1	44074271	NEWHJPWFOHPVSZ-UHFFFAOYSA-N	264.333	-0.034	0	40	CBAB	
C[C@H]1CCCN(CCNC(=O)CN(C)S(C)(=O)=O)C1	46879738	FEGHWRHVYHCVKA-NSHDSACASA-N	291.417	-0.274	0	40	CBAB	
Cc1noc([C@@]2(C)CN(S(C)(=O)=O)CCO2)n1	72383263	MSAWIGPKBLDDMI-SECBINFHSA-N	261.303	-0.115	0	40	CBAB	
O=C(CN1CCn2ccnc2C1)N[C@@H]1CCS(=O)(=O)C1	97201076	PCOPFFDCMCCPQW-SNVBAGLBSA-N	298.368	-0.998	0	40	CBAB	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1	101343275	SISPNTRQQLNRHH-OPRDCNLKSA-N	287.337	-0.043	0	40	CBAB	in-vitro
CCN1C[C@H](C)[C@@H](NS(=O)(=O)CCOC)C1	107058947	SNWMGELHKNHYGL-UWVGGRQHSA-N	250.364	-0.108	0	40	CBAB	
Cc1n[nH]c(SCCNC(=O)CN2CCCC2=O)n1	225885327	YLJZDOGYMOWNAN-UHFFFAOYSA-N	283.357	-0.056	0	40	CBAB	
COCC(=O)N1CC2(CCNCC2)C[C@]1(C)CO	257319177	VRCSZILQAZLUCQ-GFCCVEGCSA-N	256.346	-0.014	0	40	CBAB	
COc1ccc(C)cc1C(=O)N[C@@H]1COC[C@@H](O)[C@H]1O	585284242	GOQZAACZPAABJQ-WZRBSPASSA-N	281.308	-0.146	0	40	CBAB	
CCN(C(=O)c1ccncn1)[C@@H]1COC[C@@H](O)[C@H]1O	643585462	MSVXLZIWWDCCHJ-MXWKQRLJSA-N	267.285	-0.941	0	40	CBAB	
CC(C)N(C)CC(=O)N1C[C@H]2ON=C(C(=O)N(C)C)[C@H]2C1	1565553027	HFJRAJGSBVXYHL-WDEREUQCSA-N	296.371	-0.372	0	40	CBAB	
COc1cc(N2CCO[C@@H](C(=O)NC3CC3)C2)ncn1	1889077153	DEEQLTHPDCWYFW-SNVBAGLBSA-N	278.312	-0.031	0	40	CBAB	
Cc1cc(N)c(NC[C@@H](O)[C@@H](O)[C@H](O)CO)cc1C	4367169	WHEAGFYACXWFAK-JHJVBQTASA-N	270.329	-0.627	0	40	CBAB	
OC[C@@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O	5510735	NKGPJODWTZCHGF-HGOUYRHRSA-N	284.297	-0.900	0	40	CBAB	
Cn1cnc2c1c(=O)n(CC(=O)N1CCCC1)c(=O)n2C	6082828	CKFIFRMOJDZTIM-UHFFFAOYSA-N	291.311	-0.944	0	40	CBAB	
CNS(=O)(=O)CCN(C=O)Cc1ccccn1	9422357	IOHIVRHYXGPFFD-UHFFFAOYSA-N	257.315	-0.411	0	40	CBAB	
Cn1c(=O)oc2cc(S(=O)(=O)NCCO)ccc21	11804491	NFNSMPGOJWOTLO-UHFFFAOYSA-N	272.282	-0.598	0	40	CBAB	
O=C(c1ccc(O)nn1)N1CCN(c2cnccn2)CC1	25342526	YVOKMMDFGDGANZ-UHFFFAOYSA-N	286.295	-0.065	0	40	CBAB	
C[C@H](CNC(=O)c1cnccn1)N1CCOCC1	32817381	GALLJECVAARSEE-SNVBAGLBSA-N	250.302	-0.073	0	40	CBAB	
NC(=S)Nn1ccc2c(cnc3ccnn32)c1=O	40163920	KSSYFRHPQVFGRD-UHFFFAOYSA-N	260.282	-0.169	0	40	CBAB	
COCCOC(=S)N[C@@H]1C=CS(=O)(=O)C1	40169003	XISVIAGPCQYLFS-SSDOTTSWSA-N	251.329	-0.165	0	40	CBAB	
CC(C)(C)c1nnc(NNC2=NCCC2)n(N)c1=O	40537712	GIMLUXLZTDWOFA-UHFFFAOYSA-N	265.321	-0.242	0	40	CBAB	
CN1N=C(C(=O)NCCCn2ccnc2)CCC1=O	48303856	FXEKLBBWNHKUQV-UHFFFAOYSA-N	263.301	-0.002	0	40	CBAB	
O=C1CC[C@H](C(=O)NCc2ccc(-n3cncn3)nc2)N1	65606938	PUDWJYRAGSKOPG-SNVBAGLBSA-N	286.295	-0.443	0	40	CBAB	
C[C@H](O)CN1CCN(CC(=O)NCc2ccco2)CC1	71847301	SRMZHLWPUYPEJL-LBPRGKRZSA-N	281.356	-0.106	0	40	CBAB	
C[C@H](O)[C@@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)C(=O)O	104850915	CSKWDHJGNZIGSK-JFFSLAIJSA-N	283.280	-0.541	0	40	CBAB	
CN1Cc2ccnn2[C@@H](CNS(=O)(=O)C2CC2)C1	247964688	GVTSZFUFKLNHST-JTQLQIEISA-N	270.358	-0.049	0	40	CBAB	
O=C(O)C[C@@H](C(=O)O)n1cc(C(=O)O)ccc1=O	257207688	BITXGKMJZVDOTE-LURJTMIESA-N	255.182	-0.353	0	40	CBAB	
CO[C@H]1CN(C(=O)c2cnn(C)c2)C[C@H]1CC(N)=O	585276004	KKJFCCUKIRQEAD-SCZZXKLOSA-N	266.301	-0.618	0	40	CBAB	
CC(C)CN(C(=O)c1cccnn1)[C@@H]1COC[C@@H](O)[C@H]1O	643586277	SRZWPFYSGQMJAL-UPJWGTAASA-N	295.339	-0.305	0	40	CBAB	
Cc1nc2c(c(N3C[C@@H]4C(=O)NC(=O)[C@H]4C3)n1)CCC2	1888890047	BDXBGJOTOQLWBG-UWVGGRQHSA-N	272.308	-0.017	0	40	CBAB	
Cn1c(=O)c2c(ncn2CC(=O)OC(C)(C)C)n(C)c1=O	6972403	HKIQNUBENCAWII-UHFFFAOYSA-N	294.311	-0.225	0	40	CBAB	
CNC(=O)CNC(=O)c1n[nH]c(=O)c2ccccc12	12850105	KBHOVDTXKWWVCM-UHFFFAOYSA-N	260.253	-0.601	0	40	CBAB	
COc1cc(CNCCNCCO)ccc1OCC(N)=O	22075341	QVNXRYLRSIAONH-UHFFFAOYSA-N	297.355	-0.769	0	40	CBAB	
OCCN1CNC2=NCn3c(nc4ccccc43)N2C1	31811699	WHAMPDCQRHASDV-UHFFFAOYSA-N	272.312	-0.018	0	40	CBAB	
Cc1ccc(S(=O)(=O)NCCO)cc1C(N)=O	35102163	PTCTXRKHLDTLKO-UHFFFAOYSA-N	258.299	-0.635	0	40	CBAB	
Cc1nn(C)c(C)c1S(=O)(=O)N[C@H]1CCNC1	50252920	YPKRUAFYEIMRMG-VIFPVBQESA-N	258.347	-0.323	0	40	CBAB	
O=C(CN1CSCC1=O)N[C@H]1CCCCNC1=O	58165894	MHOXLZBGAFFOPB-QMMMGPOBSA-N	271.342	-0.696	0	40	CBAB	
CCN(CC)C(=O)CN(C)S(=O)(=O)N(C)C	58723717	DJJQRXZSORKFGA-UHFFFAOYSA-N	251.352	-0.407	0	40	CBAB	
CC(C)C(=O)Nc1nnc(S(N)(=O)=O)s1	64573294	DVZGQBMHOJKRPI-UHFFFAOYSA-N	250.305	-0.220	0	40	CBAB	
CC(C)CN1C[C@@H](C(=O)NC[C@@](C)(O)C(=O)O)CC1=O	90276273	IFLSXTJZMGISHY-TVQRCGJNSA-N	286.328	-0.557	0	40	CBAB	
CCS(=O)(=O)N1C[C@@H]2OCCN(c3cnccn3)[C@@H]2C1	96248904	CCRYWNVNSLULGL-MNOVXSKESA-N	298.368	-0.284	0	40	CBAB	
COC(=O)[C@H](O)CNS(=O)(=O)N1C[C@@H](C)C[C@H](C)C1	108150918	UKFHQEPZZGJTRD-LPEHRKFASA-N	294.373	-0.667	0	40	CBAB	
CC[C@@H](C)NC(=O)C(=O)NCCCN1CCOCC1	170336048	KFPUTKJICZSKDG-LLVKDONJSA-N	271.361	-0.260	0	40	CBAB	
Cn1nc(C(=O)N2CCn3nccc3C2)ccc1=O	238973623	ZQGOWFXIVCHAGV-UHFFFAOYSA-N	259.269	-0.367	0	40	CBAB	
CN1C(=O)C(=O)N(C)C1(O)c1nc(Cl)c(Cl)[nH]1	255187185	BUIDYIRDGAMHSE-UHFFFAOYSA-N	279.083	-0.251	0	40	CBAB	
CNC(=O)[C@H]1CNCCN1C(=O)Cc1csc(C)n1	257262731	LMPHJVYJNHEKGG-SNVBAGLBSA-N	282.369	-0.460	0	40	CBAB	
Cc1cc(C)n(CC(=O)N2CCN(C)C[C@@H](C(N)=O)C2)n1	257330440	XOLLPZVDHQHCJV-GFCCVEGCSA-N	293.371	-0.625	0	40	CBAB	
CN1C(=O)CO[C@@H]2CCN(Cc3cnn(C)c3)C[C@@H]21	643914148	MHYBJGVCYJNPIT-NWDGAFQWSA-N	264.329	-0.148	0	40	CBAB	
Cc1nnn(CC2=C(C(=O)O)N3C([O])=C(N)[C@H]3SC2)n1	1560406198	KHWRHAUROIWOPJ-SECBINFHSA-N	295.304	-0.733	0	40	CBAB	
O=C(O)COC(=O)[C@H](Cc1ccccc1F)NC(=O)CO	2060996993	QQBBLMMLBYXLIH-JTQLQIEISA-N	299.254	-0.527	0	40	CBAB	
O=C1NCC/C1=C\NNS(=O)(=O)c1ccccc1	1402355	MDMSKLSYHHSIOE-CMDGGOBGSA-N	267.310	-0.127	0	40	CBAB	
CNC(=O)c1nnsc1Sc1nc[nH]c1C(N)=O	3766838	OGSQZOBZTYCMPV-UHFFFAOYSA-N	284.326	-0.129	0	40	CBAB	
Cn1c(CNC(=O)Cc2ccccc2)cc(=O)n(C)c1=O	5489226	UNTADORMAPWRFR-UHFFFAOYSA-N	287.319	-0.057	0	40	CBAB	
COC(=O)CC1(C)[C@H](O)[C@H]2OC(C)(C)O[C@@H]2[C@@H]1O	8653378	ILLJVUJXXFJHOX-GRXFLCFDSA-N	260.286	-0.189	0	40	CBAB	
C[C@@H](C(N)=O)N1CCN([C@@H](C)C(=O)NC2CC2)CC1	25319499	AJISMQJDIFCWAL-UWVGGRQHSA-N	268.361	-0.855	0	40	CBAB	
Cc1nc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cn1C	50253059	ZUAPTCVOHGNQSH-QMMMGPOBSA-N	273.314	-0.034	0	40	CBAB	
CCCCn1nc(C(=O)N2CC(O)C2)ccc1=O	62808885	COWLDLTZCIXRNM-UHFFFAOYSA-N	251.286	-0.140	0	40	CBAB	
CS(=O)(=O)N1CCN(Cc2cc3n(n2)CCNC3)CC1	72143162	OBEUDQRSLMREGZ-UHFFFAOYSA-N	299.400	-0.937	0	40	CBAB	
CCn1nc2c(cc1=O)CN(CCn1cncn1)CC2	72302222	GTIIYPKKIROBEP-UHFFFAOYSA-N	274.328	-0.087	0	40	CBAB	
NC(=O)C1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	100001790	CVEQOORAHGZDBO-MMWGEVLESA-N	294.307	-0.636	0	40	CBAB	
COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CO)cc1	218074538	KSEYSJHBMBXCDU-IJLUTSLNSA-N	271.338	-0.105	0	40	CBAB	
Cc1cc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)no1	257254868	KEZZCWNVZJWXPF-SECBINFHSA-N	266.301	-0.528	0	40	CBAB	
O=C(N[C@@H]1CN(Cc2nccs2)C[C@H]1O)c1c[nH]cn1	257275355	NOZFVAWSUGPTHL-NXEZZACHSA-N	293.352	-0.159	0	40	CBAB	
CC(C)C(=O)N[C@H]1CCN(S(C)(=O)=O)CC[C@@H]1O	257313951	UUUVACHDTAOZFF-UWVGGRQHSA-N	278.374	-0.457	0	40	CBAB	
Cn1nccc1/C=C/C(=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O	585290397	VYQBYOZKEGWOEV-BYNAWZOMSA-N	265.313	-0.176	0	40	CBAB	
CCn1nccc1C(=O)Nc1cnn(C)c1C(N)=O	2782289	KSYPMRKXDRWAMD-UHFFFAOYSA-N	262.273	-0.012	0	40	CBAB	
C[C@H](CNC(=O)[C@@H]1CCCO1)NC(=O)[C@@H]1CCCO1	6252768	RWIQUFZTTGBHFU-VWYCJHECSA-N	270.329	-0.035	0	40	CBAB	
CC(C)CN1CCN(c2nn(C)c(=O)n(C)c2=O)CC1	14123670	FFHUXPXQDBOHMQ-UHFFFAOYSA-N	281.360	-0.743	0	40	CBAB	
CCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	33358933	VLIORCOXJLIBHA-OOCWMUITSA-N	291.344	-0.865	0	40	CBAB	
CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)Nc1c[nH]c(=O)[nH]c1=O	61721509	HGMIOBADWSHESY-NTSWFWBYSA-N	267.241	-0.642	0	40	CBAB	
CN1C(=O)CO[C@H]2CN(C(=O)c3cnccn3)C[C@H]21	67897605	ZBASYMSAMZNBPA-ZJUUUORDSA-N	262.269	-0.842	0	40	CBAB	biogenic,in-vitro
O=C1CC[C@@H](NS(=O)(=O)c2ccccc2)C(=O)N1	89756279	IVUJJWIVXRGSCE-SECBINFHSA-N	268.294	-0.230	0	40	CBAB	
CNC(=O)CN1CCO[C@H]2CN(CC3CC3)C[C@H]21	96054337	WZLWWZXMTNXBCL-NEPJUHHUSA-N	253.346	-0.473	0	40	CBAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O)c1ccncc1	101472538	NVCGMWMNCPYAHY-NAKRPEOUSA-N	285.259	-0.335	0	40	CBAB	
O=S1(=O)C[C@@H](NC[C@H]2C[C@@H]3C=C[C@@H]2C3)[C@@H](O)C1	101672058	MGBZZIDDRIAMOE-OOCWMUITSA-N	257.355	-0.054	0	40	CBAB	
COC(=O)[C@H]1CS(=O)(=O)[C@@H](C(F)(F)F)CC(=O)N1	225806375	LGLUIGZQVGTIHC-RFZPGFLSSA-N	289.231	-0.606	0	40	CBAB	
Cc1cnc([C@@H]2CN(S(=O)(=O)N(C)C)CCO2)cn1	257224734	FDBVRCMOQLQYTL-NSHDSACASA-N	286.357	-0.035	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cc[nH]n2)[C@@H]1O	585287048	RKLISYLDCKALER-BBBLOLIVSA-N	255.274	-0.744	0	40	CBAB	
CSc1nccc(N2CC(N3CCNC(=O)C3)C2)n1	1165114883	SYDDROLFAXEXRY-UHFFFAOYSA-N	279.369	-0.181	0	40	CBAB	
CC(C)C[C@H](NC(=O)[C@@H](C)O)C(=O)O[C@H](C)C(=O)O	2060999860	GNIAAKBJZHWCRX-HLTSFMKQSA-N	275.301	-0.086	0	40	CBAB	
NNc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	2237365285	DKWPMBBYCSSQAC-SECBINFHSA-N	288.263	-0.627	0	40	CBAB	
C[C@H](O)CN[C@H](CC(=O)Nc1cccnc1)C(=O)O	5258857	SCDOHQSACGPAKR-WCBMZHEXSA-N	267.285	-0.166	0	40	CBAB	
NC(=O)c1ccc(NC(=O)CC[C@@H]2NC(=O)NC2=O)cc1	12922288	MZMYIUWYMBPCMX-VIFPVBQESA-N	290.279	-0.288	0	40	CBAB	
CC(C)NC(=O)CNC(=O)C(=O)Nc1cccnc1	13693321	JUUGKOUZCZGPCN-UHFFFAOYSA-N	264.285	-0.339	0	40	CBAB	
NC(=O)COc1ccc(/C=C2\NC(=O)NC2=O)cc1	15012698	TZSYKHSPQWADBE-UITAMQMPSA-N	261.237	-0.269	0	40	CBAB	
Cc1cnc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cn1	22699718	IRDCUAHJSBXDNW-UHFFFAOYSA-N	289.295	-0.401	0	40	CBAB	
CCNC(=O)NCCn1nc(-c2ccccn2)n(C)c1=O	38533000	BKTWUBYNEOGZKU-UHFFFAOYSA-N	290.327	-0.037	0	40	CBAB	
C[C@@]1(NC(=S)OCCOCCO)CCS(=O)(=O)C1	40168504	ZNFXAEZNTSGKFT-SNVBAGLBSA-N	297.398	-0.536	0	40	CBAB	
O=C(O)CCN1CCN(C(=O)N2CCOCC2)CC1	40429459	VKNYNIXTCPVSRT-UHFFFAOYSA-N	271.317	-0.469	0	40	CBAB	
CC(C)(NC(=O)c1ccc(C(=O)O)cn1)C(N)=O	44382425	RWKRDOUDDOWZIT-UHFFFAOYSA-N	251.242	-0.227	0	40	CBAB	
CNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cnn(C)c1	48666167	OTLFSCBYUFMYES-JTQLQIEISA-N	286.357	-0.291	0	40	CBAB	
NC(=O)[C@@H]1CN(C(=O)Nc2ccncc2)CCO1	51236834	ABTYFHDQVXEJEO-VIFPVBQESA-N	250.258	-0.200	0	40	CBAB	
CC[C@H](C(N)=O)N1CCN(C(=O)NC(C)C)CC1	95396601	KKWZZKGKIAWOHS-SNVBAGLBSA-N	256.350	-0.014	0	40	CBAB	
COC[C@@](C)(O)CNS(=O)(=O)c1c(C)nn(C)c1C	96025914	MRMOCZFPFWHFFI-NSHDSACASA-N	291.373	-0.287	0	40	CBAB	
CN(C)CC(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2c1cnn(C)c1	96245990	PDJYMPAUIGXSKZ-NEPJUHHUSA-N	291.355	-0.312	0	40	CBAB	
CCc1ncc(CN[C@H](CC(N)=O)C(=O)O)cn1	218764770	AZXNTSZZVCABAC-MRVPVSSYSA-N	252.274	-0.543	0	40	CBAB	
CNC(=O)[C@H]1CN(C(C)C)CCN1C(=O)c1cnccn1	257244386	ILBFBMLBQABAQX-GFCCVEGCSA-N	291.355	-0.243	0	40	CBAB	
Cn1ccn(Cc2cc(=O)n3ccccc3n2)c(=O)c1=O	1888878966	VUIUFUQXNXWGLB-UHFFFAOYSA-N	284.275	-0.397	0	40	CBAB	
Nc1nc(N)c(I)c(=O)[nH]1	25492122	WTOKUXALNIDDJE-UHFFFAOYSA-N	252.015	-0.461	0	40	CBAB	
C[C@@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O	62717785	QCEZXAULONJKOT-SECBINFHSA-N	266.301	-0.124	0	40	CBAB	
NS(=O)(=O)N1CCC[C@H](C(=O)NCC2CC2)C1	79273083	KOIIPTCAXAOMLR-VIFPVBQESA-N	261.347	-0.572	0	40	CBAB	
C[C@@H](CNC(=O)[C@H]1CNC(=O)N1)CN1CCCC1=O	89900635	LLDDNAZSEBJAIS-DTWKUNHWSA-N	268.317	-0.958	0	40	CBAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)COC)OCC2	96059717	PKDBMZSQSJSWJD-LLVKDONJSA-N	283.328	-0.094	0	40	CBAB	
CCOC(=O)[C@H]1CN(C2CCCC2)C(=O)C(=O)N1	225793983	NENQKXLHUTVDLB-SECBINFHSA-N	254.286	-0.181	0	40	CBAB	
O=C(CN1CCOC1=O)N[C@@H]1CC[C@H]2OCCO[C@H]2C1	245174016	YGFWHPBMQMUBJR-MXWKQRLJSA-N	284.312	-0.109	0	40	CBAB	
COc1nn(C)c2c1CCN(C(=O)c1ncn(C)n1)CC2	1565553988	NWICWTVAFCQCJD-UHFFFAOYSA-N	290.327	-0.202	0	40	CBAB	
Cn1c(=O)c2[nH]c([C@@H]3CC[C@@H](O)C3)nc2n(C)c1=O	1402647	BSXJPPYQFWUPLM-RNFRBKRXSA-N	264.285	-0.411	0	40	CBAB	
CC1(C)OC[C@H]([C@H]2OC(=O)C=C2OS(=O)(=O)O)O1	1705825	RTMPFXLVDQULMJ-SVRRBLITSA-N	280.254	-0.233	0	40	CBAB	
Nc1cc(S(N)(=O)=O)ccc1N1CCOCC1	4369529	CSOTWIFQFZJXJW-UHFFFAOYSA-N	257.315	-0.247	0	40	CBAB	
Cn1c(=O)oc2cc(S(=O)(=O)NCC(=O)O)ccc21	4504451	HTOAOSQMBATFGO-UHFFFAOYSA-N	286.265	-0.506	0	40	CBAB	
O=C1O[C@H]2[C@@H](O[C@H](N(O)c3ccccc3)[C@@H]2O)[C@@H]1O	5760847	ORTDXXYQZQGRTH-XXFSISAASA-N	267.237	-0.746	0	40	CBAB	
O=S(=O)(NC[C@H](O)CO)c1ccc(Cl)cc1	6926445	ZEVKPBQGEFAXSF-QMMMGPOBSA-N	265.718	-0.029	0	40	CBAB	
O=C(O)CNC(=O)Cc1n[nH]c(=O)c2ccccc12	9184492	IYUJGAVRJVBWQQ-UHFFFAOYSA-N	261.237	-0.334	0	40	CBAB	
CN1C=C([N+](=O)[O-])[C@@H](N2CCOCC2)[C@@H]1N1CCOCC1	19328079	WIPHEVQVFWCNMF-OLZOCXBDSA-N	298.343	-0.591	0	40	CBAB	
CCC[C@@H]1NC(=O)N(CN2CCC(C(N)=O)CC2)C1=O	24600967	YVOGMSQSUHAVTH-JTQLQIEISA-N	282.344	-0.138	0	40	CBAB	
COC(=O)C[C@@H]1CN=C(N2CCSCC2)NC1=O	40175456	ZEVZXHSKYDYGCF-MRVPVSSYSA-N	271.342	-0.300	0	40	CBAB	
Cn1cc(S(=O)(=O)N2CCCC[C@@H]2CN)cn1	44556427	VWLBBUUQDCQVRT-SECBINFHSA-N	258.347	-0.078	0	40	CBAB	
O=C1CC[C@H](NC(=O)CCc2ccncc2)C(=O)N1	82270844	NJDBMXZJGDHXLJ-JTQLQIEISA-N	261.281	-0.064	0	40	CBAB	
Cn1nccc1C(=O)N1CCC[C@@H](c2nnn[nH]2)C1	95335340	SZUGQRPEAKPSNS-MRVPVSSYSA-N	261.289	-0.047	0	40	CBAB	
COC[C@H]1CN(S(=O)(=O)N(C)C)Cc2ncn(C)c21	96044793	JURWRATWDOVJKV-SECBINFHSA-N	288.373	-0.228	0	40	CBAB	
O=C(NCCN1CCC(O)CC1)C(=O)Nc1cccnc1	206609191	NBVFDOJMGVHJSL-UHFFFAOYSA-N	292.339	-0.407	0	40	CBAB	
CC(=O)N[C@@H]1CN(CC2(O)CCCCC2)C[C@H]1O	257239599	HQBOJPVDXGVQEE-VXGBXAGGSA-N	256.346	-0.137	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cscn1	257279094	OEZWKGQOLFZRCI-SFYZADRCSA-N	268.342	-0.451	0	40	CBAB	
CN(C)C(=O)[C@H]1CN(C(=O)c2ccccn2)CCN1C	257338274	YWSFBMNVHGMTHH-GFCCVEGCSA-N	276.340	-0.074	0	40	CBAB	
Nc1nc(O)c2nc(/C(O)=C(\O)CO)cnc2n1	1560411747	PMJSZLBFIOKHLN-GQCTYLIASA-N	251.202	-0.516	0	40	CBAB	
NC(=O)CN1CCC[C@H](NS(=O)(=O)C2CC2)C1	1889108987	ARAIVJKLAUISFJ-QMMMGPOBSA-N	261.347	-0.982	0	40	CBAB	
C[C@]1(C(N)=O)CN(c2ncnc3[nH]cnc23)CCO1	2037844580	XUIPVYCMSLCUHJ-LLVKDONJSA-N	262.273	-0.567	0	40	CBAB	
N=C(Cn1cncn1)NNS(=O)(=O)c1ccccc1	1385319	BQNSZADECDPRRG-UHFFFAOYSA-N	280.313	-0.262	0	40	CBAB	
COC(=O)[C@@H]1C(O)[C@H](C(=O)OC)[C@H](C)N(C)[C@H]1C	31689328	BMQASILGIDNWMH-PLJUCTGSSA-N	259.302	-0.352	0	40	CBAB	in-vitro
Nc1ccc(S[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	33358905	XCNVFDDRUPMRPU-MJDLHHQISA-N	287.337	-0.839	0	40	CBAB	in-vitro
C[C@@H](Cn1cccn1)NC(=O)[C@H]1CCS(=O)(=O)C1	42367760	HJKWFVHUYUSTBR-UWVGGRQHSA-N	271.342	-0.178	0	40	CBAB	
C[C@@H](Cn1cccn1)NC(=O)[C@@H]1CCC(=O)NC1	48127276	QKAYFSUFMKAXJT-VHSXEESVSA-N	250.302	-0.086	0	40	CBAB	
CC(=O)NCCNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	48411724	ULRLILAAFMLSHW-RKDXNWHRSA-N	279.362	-0.934	0	40	CBAB	
CS(=O)(=O)CC(=O)N1CCC[C@@]2(CCNC2)C1	67562230	AVQGBLUIBHHXOJ-NSHDSACASA-N	260.359	-0.367	0	40	CBAB	
CCN1CCN(S(=O)(=O)c2cnccc2NN)CC1	71219996	VQFYYBMXLYCLIG-UHFFFAOYSA-N	285.373	-0.307	0	40	CBAB	
NC(=O)c1cnc(N2CCN(CCO)CC2)c(Cl)c1	71806528	WIRJDHFAPQJARW-UHFFFAOYSA-N	284.747	-0.052	0	40	CBAB	
CN(C)C(=O)CNC(=O)[C@H]1CCC(=O)N1Cc1ccco1	72239560	VRJFCHNQPYGOLN-LLVKDONJSA-N	293.323	-0.025	0	40	CBAB	
CNC(=O)[C@H]1CNCCN1C(=O)Cc1ccc(F)cc1	89084557	AGVOKFKBRGMNKF-GFCCVEGCSA-N	279.315	-0.085	0	40	CBAB	
COc1cc([C@@H]2NN(C)[C@H]3C(=O)NC(=O)[C@H]23)ccc1O	101130124	YESOTUQPHJKVKE-OUAUKWLOSA-N	277.280	-0.467	0	40	CBAB	
CN(C)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1O	205681746	ANMJRBPRMNSCIJ-VXGBXAGGSA-N	270.354	-0.018	0	40	CBAB	
CN(C)CC(CN(C)C)OC[C@H](CN(C)C)N(C)C	255187273	CKSGLWUDMDZNGI-ZDUSSCGKSA-N	274.453	-0.013	0	40	CBAB	
CN(C(=O)c1cnn2cccnc12)[C@@H]1CC[C@@H](O)[C@@H]1O	257319715	VTTVRXLIHCPRKN-GMTAPVOTSA-N	276.296	-0.315	0	40	CBAB	
CN(C)C[C@H]1CN(S(=O)(=O)N(C)C)Cc2cncn21	306133043	LZWMMEIGUNRLBJ-NSHDSACASA-N	287.389	-0.392	0	40	CBAB	
O=C(CC(F)(F)F)N1C[C@@H](O)[C@H](N2CCOCC2)C1	585182236	JQNDGFAVIATWSR-RKDXNWHRSA-N	282.262	-0.157	0	40	CBAB	
Cc1noc(CN2CCO[C@H](C(=O)NC3CC3)C2)n1	1889077228	QGLOSHRZQYCJKI-JTQLQIEISA-N	266.301	-0.143	0	40	CBAB	
C[C@@](O)(C(=O)O)[C@@H](NC(=O)c1ccccc1)C(=O)O	1737916	YTMRXGWMDUWDKS-UFBFGSQYSA-N	267.237	-0.295	0	40	CBAB	
O=C(O)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O	2196688	IKTMWIGPRUDXMO-UHFFFAOYSA-N	291.263	-0.719	0	40	CBAB	
COC(=O)c1ccccc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4824061	INRJOAYAOGAYCI-QCNOEVLYSA-N	283.280	-0.676	0	40	CBAB	
Nc1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O	5425263	VOPSFYWMOIKYEM-UHFFFAOYSA-N	268.272	-0.656	0	40	CBAB	
CN1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1	20546542	WOOLHWLTCCVTEK-UHFFFAOYSA-N	287.323	-0.435	0	40	CBAB	
COCC(=O)N1CCC[C@H](C(=O)N2CCOCC2)C1	55232464	LDILIIBQYOAFRQ-NSHDSACASA-N	270.329	-0.270	0	40	CBAB	
O=C(C[C@@H]1CCCO1)NCCN1CCCS1(=O)=O	58427691	USORHSLKFGHECS-JTQLQIEISA-N	276.358	-0.293	0	40	CBAB	
CCOCCN[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1	89987007	PDKNCDUCFIUQKX-VXGBXAGGSA-N	276.402	-0.126	0	40	CBAB	
CN1CCN(C(=O)[C@@H]2CNCCO2)C(C)(C)C1=O	94866124	YMFSOFZJUJPLLY-VIFPVBQESA-N	255.318	-0.946	0	40	CBAB	
CCCS(=O)(=O)NC[C@@H](O)CN1CCCC1	95399826	SYTFDXOQPXEHNR-SNVBAGLBSA-N	250.364	-0.228	0	40	CBAB	
CC[C@H](O)CN1CCN(C(=O)NCCOC)CC1	95461028	SIEGLNOOCGBCSC-NSHDSACASA-N	259.350	-0.269	0	40	CBAB	
O=C(NC[C@H]1OC[C@@H]2CNCC[C@@H]21)c1cnccn1	96056218	NUNIKULJKHULEK-JBLDHEPKSA-N	262.313	-0.169	0	40	CBAB	
O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1[C@H]1CCS(=O)(=O)C1	101042212	LFQGTPUPHNZRTJ-NZFPMDFQSA-N	281.333	-0.019	0	40	CBAB	
O=C(CCn1ccc(O)nc1=O)N1CCn2nccc2C1	238936956	VPMOCFVSRDJFPI-UHFFFAOYSA-N	289.295	-0.422	0	40	CBAB	
CNC(=O)C[C@@H]1CN(Cc2ncc[nH]2)C[C@@H]1OC	585276898	SQDNWDXHNIJYCD-ZJUUUORDSA-N	252.318	-0.007	0	40	CBAB	
O=C(CC[C@H]1CCCO1)NC[C@@H]1COC[C@@H](O)[C@H]1O	585285952	UTZRYAOYDOTSDY-UZWSLXQKSA-N	273.329	-0.570	0	40	CBAB	
O=C1CNC(=O)N1C1CN(c2ncc(F)cn2)C1	1776009463	NSQDUIAEGXXOJO-UHFFFAOYSA-N	251.221	-0.644	0	40	CBAB	
CS(=O)(=O)NCCCCCCNS(C)(=O)=O	2096229	GBIKLLVSHBWFKJ-UHFFFAOYSA-N	272.392	-0.355	0	40	CBAB	
NC(=O)c1cc(NC(=O)c2cnccn2)cc(C(N)=O)c1	3305981	LVCOLMSKNHEKMJ-UHFFFAOYSA-N	285.263	-0.073	0	40	CBAB	
Nc1nc(N)nc(Cn2cnc3ccccc3c2=O)n1	8007029	FNKOTKFYALAIBX-UHFFFAOYSA-N	269.268	-0.206	0	40	CBAB	
CNC(=O)CN1CCN([C@H](C)C(=O)NC2CC2)CC1	22591144	PPRJBLCSTYFCGR-SNVBAGLBSA-N	268.361	-0.983	0	40	CBAB	
CCCn1nc(C(=O)O[C@@H](C)C(N)=O)ccc1=O	22614497	MOZLUYCDTREVTB-ZETCQYMHSA-N	253.258	-0.316	0	40	CBAB	
CN(CC(=O)O)C(=O)[C@@H]1CCCCN1S(C)(=O)=O	37448083	JSTUSOHLQJRFHS-QMMMGPOBSA-N	278.330	-0.657	0	40	CBAB	
COC(=O)[C@@H]1C[C@H](OC(=O)C2CCOCC2)CN1	42768849	YRGVRRZCPMVJOZ-UWVGGRQHSA-N	257.286	-0.140	0	40	CBAB	
O=C1CN(C(=O)c2ccc(-n3cccn3)nc2)CCN1	42863808	WVEXGGZVQBKRPH-UHFFFAOYSA-N	271.280	-0.161	0	40	CBAB	
CCOC[C@H](O)CN1CCN(C(=O)[C@H]2CCOC2)CC1	69817664	DQKQLIDEQLFHNM-QWHCGFSZSA-N	286.372	-0.436	0	40	CBAB	
CC(CO)(CO)NC(=O)c1nc2ccccc2c(=O)[nH]1	72314052	DGBTUKPAKMZXDL-UHFFFAOYSA-N	277.280	-0.604	0	40	CBAB	
N[C@@H](CN1CCNCC1)C(=O)OCc1ccccc1	90623484	OUCCOFGTCRZNNL-ZDUSSCGKSA-N	263.341	-0.038	0	40	CBAB	
CCc1cc(NC[C@@H](C)S(N)(=O)=O)n2ncnc2n1	95453354	OGZQEEPJIOGTBC-SSDOTTSWSA-N	284.345	-0.224	0	40	CBAB	
CC[C@@H](N)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1	95971140	FFKZZKZIDFSRDT-SNVBAGLBSA-N	265.317	-0.667	0	40	CBAB	
C[C@@H]1C[C@H](C(=O)O)C[C@@]1(C(=O)O)S(C)(=O)=O	96532504	WBHWQZBYUGBWMS-QIOHGKGESA-N	250.272	-0.015	0	40	CBAB	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H]2CC[C@@H]1N2C	100133240	GFZRMTCBJHINDD-XSPKLOCKSA-N	255.270	-0.390	0	40	CBAB	in-vitro
CNC(=O)[C@@H]1CN(C(=O)c2cocn2)Cc2ccnn21	247951967	MLPAYDQSFKOUON-JTQLQIEISA-N	275.268	-0.186	0	40	CBAB	
O=C(COc1ccccc1)N1CC(N2C(=O)CNC2=O)C1	253473082	RGVSGUGRRDTDSX-UHFFFAOYSA-N	289.291	-0.172	0	40	CBAB	
CN(C)CC(CN(C)C)OC[C@@H](CN(C)C)N(C)C	255187272	CKSGLWUDMDZNGI-CYBMUJFWSA-N	274.453	-0.013	0	40	CBAB	
COc1ccc(CN2C(=O)C(=O)N(CC(N)=O)C2=O)cc1	2243906	WDMPYGINCKMYHA-UHFFFAOYSA-N	291.263	-0.529	0	40	CBAB	
C[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O	2365591	YCCSRMUVTXKWLS-QMMMGPOBSA-N	290.279	-0.229	0	40	CBAB	
O=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCOCC1	29511298	HONWOGBFBNIYLA-UHFFFAOYSA-N	275.264	-0.311	0	40	CBAB	
CC(=O)N1CCN(C(=O)NCCn2ccnc2)CC1	65452483	NTYSIYBRZLWGGO-UHFFFAOYSA-N	265.317	-0.243	0	40	CBAB	
CC(C)(CNS(=O)(=O)N1CCCC1)NS(C)(=O)=O	68940530	YJDJPQGQGBZJCJ-UHFFFAOYSA-N	299.418	-0.756	0	40	CBAB	
C[C@@H](NC[C@H]1CN(C)CCO1)C(=O)NCC(F)(F)F	69513788	LQTKATFPCLSJQL-BDAKNGLRSA-N	283.294	-0.026	0	40	CBAB	
Cc1cnn(CCNC[C@@H](O)CN2CCOCC2)c1	69918480	LBQUPKXLHTYZHG-CYBMUJFWSA-N	268.361	-0.526	0	40	CBAB	
CC[C@@H](CO)N1CCN([C@@H]2CCN(C)C2=O)CC1	72304946	UVYLPIVGHIVZSV-NWDGAFQWSA-N	255.362	-0.394	0	40	CBAB	
Cc1nn(C)c(C)c1[C@H](C)NC(=O)C[C@H]1NC(=O)NC1=O	97985449	QZNILDRRYHYOND-IMTBSYHQSA-N	293.327	-0.188	0	40	CBAB	
CS/C=C(/C1C(=O)C(=O)C(=O)C(=O)C1=O)n1ccnc1	100097714	IYRDWFCHZIKWBV-XQRVVYSFSA-N	292.272	-0.480	0	40	CBAB	
Cc1nonc1C(=O)[C@@H]1[C@@H]2[C@@H]3CO[C@H](O3)C(=O)[C@H]21	100239589	HSBUKHMBCOZJGR-YCQQLEQYSA-N	250.210	-0.253	0	40	CBAB	
COCCCN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	100746526	GMXUANDJYZKPIU-DCJFZGGZSA-N	267.281	-0.111	0	40	CBAB	
CN1CCC(NC(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	102332381	BVBWFQUILKMNDO-BJDJZHNGSA-N	280.324	-0.149	0	40	CBAB	
Cc1nnc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)s1	575422698	MTEQOFAGTHZCAJ-WDSKDSINSA-N	290.395	-0.293	0	40	CBAB	
O=C(CCNc1ncnc2[nH]cnc12)NCCO	12296727	CUMHMQFVNFZPGM-UHFFFAOYSA-N	250.262	-0.737	0	40	CBAB	biogenic
NCCNC(=O)c1nc(Cn2cc(Cl)cn2)no1	34925569	OBTWYQAWLXERDH-UHFFFAOYSA-N	270.680	-0.344	0	40	CBAB	
Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)Nn1cnnc1	35686188	GGRZRUJPAVMEMW-UHFFFAOYSA-N	294.296	-0.311	0	40	CBAB	
CCOCCNC(=O)C(=O)Nc1ccc(C(N)=O)cc1	48754583	VUSYFUFEVQQROO-UHFFFAOYSA-N	279.296	-0.123	0	40	CBAB	
NC(=O)C[C@@H](N)C(=O)NCc1ccc(F)cc1F	51017820	YBUFTUSQBQRLEO-SECBINFHSA-N	257.240	-0.216	0	40	CBAB	
C[C@@H](C(=O)NCC(F)(F)F)N1CCN(CCO)CC1	72241048	STXUCTVGDLTCDJ-VIFPVBQESA-N	283.294	-0.337	0	40	CBAB	
COCCN1CCO[C@H]2CCN(C(=O)[C@@H]3CCOC3)C[C@@H]21	108530216	IBEWDJHKFZMNQS-RDBSUJKOSA-N	298.383	-0.029	0	40	CBAB	
COCCCNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O	226860156	XAJQULGUNDDIAF-UHFFFAOYSA-N	298.320	-0.115	0	40	CBAB	
CN1Cc2ccnn2[C@H](CNS(=O)(=O)C2CC2)C1	247964692	GVTSZFUFKLNHST-SNVBAGLBSA-N	270.358	-0.049	0	40	CBAB	
Cc1cc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)no1	575423538	GGDDQRSQGQSOSG-RQJHMYQMSA-N	257.271	-0.322	0	40	CBAB	
CCN1CCN(C(=O)NC[C@]2(O)C=CCCC2)C(=O)C1=O	606440583	FHQSWIGUVKWJBC-AWEZNQCLSA-N	295.339	-0.142	0	40	CBAB	
Cc1nc2c(c(N3C[C@H]4C(=O)NC(=O)[C@H]4C3)n1)CCC2	1888890045	BDXBGJOTOQLWBG-AOOOYVTPSA-N	272.308	-0.017	0	40	CBAB	
CN1CCC(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)CC1	4237631	GTZSZTZSWUSZPY-OHTBPHCPSA-N	292.335	-0.053	0	40	CBAB	
CSc1ncc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	4537226	AQBXLSVGUYASIQ-OKJYPTKPSA-N	298.324	-0.840	0	40	CBAB	
O=C(O)c1cccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)c1	4623824	RWLAXRPGVCESFG-NXEZZACHSA-N	271.294	-0.045	0	40	CBAB	
CCn1c(NC[C@H](C)O)nc2c1c(=O)n(C)c(=O)n2C	23115190	NGQBXPSVFLPMOY-ZETCQYMHSA-N	281.316	-0.754	0	40	CBAB	
COCCNC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	32796370	WGGKOEJXBHMRJG-UHFFFAOYSA-N	292.295	-0.992	0	40	CBAB	
COCCNC(=O)CN1CCC2(CC1)OCCO2	45749029	WAKXQWWJXVZRDQ-UHFFFAOYSA-N	258.318	-0.412	0	40	CBAB	
CCOC(=O)CN(CC(=O)NC(=O)NC)CC(C)C	49392555	KKKWAPFENXFYAY-UHFFFAOYSA-N	273.333	-0.037	0	40	CBAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2cnccn2)CCO1	72355829	IOXVQZDVDRBUBO-GFCCVEGCSA-N	264.285	-0.546	0	40	CBAB	
Cc1cc(-c2noc(CNS(=O)(=O)N(C)C)n2)no1	238885272	PXFVGQGQKIAJQZ-UHFFFAOYSA-N	287.301	-0.071	0	40	CBAB	
Cc1cnc(C(=O)N2CCN(C)[C@@H](C(=O)N(C)C)C2)cn1	257233414	GPEFNCLZGYTICX-GFCCVEGCSA-N	291.355	-0.371	0	40	CBAB	
O=C(Nc1ncnc2[nH]cnc12)N[C@H]1CCS(=O)(=O)C1	575421105	HWSYXXMQOOGFSZ-LURJTMIESA-N	296.312	-0.339	0	40	CBAB	
CNC(=O)C[C@H]1CN(Cc2cc[nH]n2)C[C@@H]1OC	585277316	UJKFFIBGIQVDSI-ONGXEEELSA-N	252.318	-0.007	0	40	CBAB	
CCC(=O)N1CCO[C@@H](CN(CC(=O)O)C(C)=O)C1	681944237	WHTSCOAQIIAFOR-SNVBAGLBSA-N	272.301	-0.443	0	40	CBAB	
CN1C(=O)[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1=O	866164306	TVWKPPYGGCRFSN-OCAPTIKFSA-N	250.233	-0.333	0	40	CBAB	
CS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3cc[nH]n3)[C@@H]2C1	1565551381	PRJYFTACIVSTLA-WCBMZHEXSA-N	284.341	-0.484	0	40	CBAB	
Cc1cc(-c2nnc(SCC(=O)O)n2N)n[nH]1	6908743	CLYIBCQPQLUQRR-UHFFFAOYSA-N	254.275	-0.133	0	40	CBAB	
C[C@@H](OC(=O)c1ccccc1-n1cnnn1)C(N)=O	9839454	YJSYHBQVNAUOPE-SSDOTTSWSA-N	261.241	-0.307	0	40	CBAB	
Cn1c(=O)c2c(ncn2CCC(=O)N2CCC2)n(C)c1=O	12532224	CGKKPETZNPEKFL-UHFFFAOYSA-N	291.311	-0.944	0	40	CBAB	
O=C(O)CN(CC(=O)NN1CCOCC1)c1ccccc1	34926514	BJZKMEIFROEPIE-UHFFFAOYSA-N	293.323	-0.059	0	40	CBAB	
CCCNC(=O)[C@H]1CN(S(N)(=O)=O)c2ccccc2O1	44907591	SETLJWOBFUPWRC-LLVKDONJSA-N	299.352	-0.016	0	40	CBAB	
C[C@H](CN1CCOCC1)NC(=O)c1nccnc1N	44943318	VWORPXSGFBOCRR-SECBINFHSA-N	265.317	-0.491	0	40	CBAB	
O=C(NC1CC1)C(=O)N1CCN(CC(F)F)CC1	65608012	MBPHKRGPGUFXDM-UHFFFAOYSA-N	261.272	-0.326	0	40	CBAB	
C[C@H](Cn1cccn1)NCC(=O)N[C@@H]1CCCCNC1=O	69377723	OEBFILXHONIOBT-VXGBXAGGSA-N	293.371	-0.354	0	40	CBAB	
O=C1NC[C@@H](C(=O)NCc2ccc(-n3cncn3)cc2)N1	89787765	OTGDMUFKKXRJSG-NSHDSACASA-N	286.295	-0.435	0	40	CBAB	
Cc1cnc(N2C[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)nc1	96250912	KEFKSVATXLPOJI-UWVGGRQHSA-N	268.342	-0.135	0	40	CBAB	
Cn1ncnc1S(=O)(=O)CCNC(=O)C1CCCC1	191076764	DQMSASAYNPVFCT-UHFFFAOYSA-N	286.357	-0.105	0	40	CBAB	
Cc1cc(CCNC(=O)CN(C)S(C)(=O)=O)nn1C	253404068	QVEQDUQVZHLSFU-UHFFFAOYSA-N	288.373	-0.721	0	40	CBAB	
CN([C@H]1CCN(c2ncnc3n[nH]cc23)C1)S(C)(=O)=O	1888857114	ONMHHBZMMZOSSS-QMMMGPOBSA-N	296.356	-0.177	0	40	CBAB	
OC[C@@H]1O[C@H](n2cnc3c2CCCC3)[C@H](O)[C@@H]1O	5386030	LXNGSSVVNBOLTH-QCNOEVLYSA-N	254.286	-0.627	0	40	CBAB	
CCOCCOC(=O)CCSc1nnc(O)[nH]c1=O	8772794	UDWPTBDOXGYQSQ-UHFFFAOYSA-N	289.313	-0.068	0	40	CBAB	
NC(=O)CCn1c(SCC(N)=O)nnc1C1CC1	12752651	DIWWXPAWAICXIL-UHFFFAOYSA-N	269.330	-0.392	0	40	CBAB	
CN1CCC[C@H]1c1cncc(C(=O)NCCO)n1	72387054	IVLIRMWGTTUACH-NSHDSACASA-N	250.302	-0.035	0	40	CBAB	
CN(C)c1nccc(N2CCN([C@@H]3COC[C@H]3O)CC2)n1	361310891	VDUHMRFKLACUOP-VXGBXAGGSA-N	293.371	-0.576	0	40	CBAB	
COc1cc(OC)nc(N2CC(N3CCNC(=O)C3)C2)n1	1165115021	KBMSZIGNJPJULU-UHFFFAOYSA-N	293.327	-0.886	0	40	CBAB	
C[C@H]1[C@@H]2[C@@H](C)N(C)C(=O)N(CO)[C@H]2N(C)C(=O)N1CO	4862897	YFGYRKNSBLEYRT-XFWSIPNHSA-N	286.332	-0.660	0	40	CBAB	
CCO[C@@H]1O[C@@H]([C@@H]2COC(=S)O2)[C@@H](O)[C@@H]1O	4933641	JTOXXBOMOXTNLX-DMHSOCPYSA-N	250.272	-0.830	0	40	CBAB	
O=C(Nc1nn2cnnc2s1)c1ccc(=O)[nH]n1	6587366	ZNWFGGWZCGOXHB-UHFFFAOYSA-N	263.242	-0.479	0	40	CBAB	
C[C@H]1O[C@@H](Sc2ncnc3[nH]cnc23)[C@@H](O)[C@@H](O)[C@H]1O	8651761	TVPVIRSGJHKOBG-JKQYFTSZSA-N	298.324	-0.728	0	40	CBAB	
C[C@H]1CCCN2C(=O)CN(N3CCOCC3)CC(=O)N12	19170634	MLCGDIZTMJGWKR-NSHDSACASA-N	282.344	-0.696	0	40	CBAB	
COC(=O)COC(=O)c1ccccc1OCC(N)=O	22988812	QMGBETKFZYZAGZ-UHFFFAOYSA-N	267.237	-0.120	0	40	CBAB	
CN(C)NC(=S)NC[C@H]1CCS(=O)(=O)C1	40166941	WQWCVESBUSXEGJ-SSDOTTSWSA-N	251.377	-0.638	0	40	CBAB	
C[C@H](C(=O)N[C@H]1CCN(C2CC2)C1)S(C)(=O)=O	58160357	LGHNLEFQWUOMDL-BDAKNGLRSA-N	260.359	-0.228	0	40	CBAB	
CC(=O)NCC(=O)NCc1cccnc1N1CCOCC1	71856008	ZJOVMATYKURRSB-UHFFFAOYSA-N	292.339	-0.330	0	40	CBAB	
O[C@@H](CN1CCOCC1)CN1CC(n2cccn2)C1	71877093	UNWBXTPVGVFRRM-ZDUSSCGKSA-N	266.345	-0.567	0	40	CBAB	
CCCCS(=O)(=O)N1CCN(C(=O)[C@@H](C)O)CC1	95980121	NUJHLPYBKKLJSE-SNVBAGLBSA-N	278.374	-0.359	0	40	CBAB	
OCCOCc1nnn2c1CN(c1ncccn1)CCC2	96256070	BAYOSYJQGSWSOF-UHFFFAOYSA-N	290.327	-0.013	0	40	CBAB	
COC[C@H](O)CN1CC[C@H](N(C)Cc2noc(C)n2)C1	107059437	KVZOIQBFGHXXMM-NWDGAFQWSA-N	284.360	-0.109	0	40	CBAB	
CC(C)CN(C(=O)c1ncccn1)[C@@H]1COC[C@@H](O)[C@H]1O	643586232	MCUYUNMGBPHHSJ-UTUOFQBUSA-N	295.339	-0.305	0	40	CBAB	
CN1C[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O	1142641557	IZFHMTBSROTSQF-XXFSISAASA-N	250.298	-0.575	0	40	CBAB	
CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]12	1565552851	YVRWFORILCNCCF-FBDQPXRJSA-N	293.323	-0.820	0	40	CBAB	
CCCCNC(=O)[C@@H](O)[C@@H](O)C(=O)NCCCC	3014821	XSSKMPGASXYIDJ-AOOOYVTPSA-N	260.334	-0.459	0	40	CBAB	
Cn1c(=O)c2c(ncn2Cc2ncc[nH]2)n(C)c1=O	6622397	LZRKKQJSZLUNNM-UHFFFAOYSA-N	260.257	-0.795	0	40	CBAB	
NS(=O)(=O)c1ccc(CNc2cn[nH]c(=O)n2)cc1	11991016	MGULQSOPRUGIQX-UHFFFAOYSA-N	281.297	-0.576	0	40	CBAB	
COc1ccc(CC(=O)N[C@H](CO)C(=O)O)cc1	19266644	WHJMBOVLKGVGGM-SNVBAGLBSA-N	253.254	-0.201	0	40	CBAB	
CCc1c(C(=O)O)cnc2c1c(=O)n(C)c(=O)n2C	20216663	LQJNQIJNCPMCEZ-UHFFFAOYSA-N	263.253	-0.107	0	40	CBAB	in-vitro
NC(=O)C1CCN(CCn2nc3ccccn3c2=O)CC1	32777982	RIOSLCDIOIXHDI-UHFFFAOYSA-N	289.339	-0.307	0	40	CBAB	
Nc1nccnc1C(=O)NCc1cccnc1-n1cncn1	40108925	OQAVIIBGGABYIS-UHFFFAOYSA-N	296.294	-0.036	0	40	CBAB	
CC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCS(=O)(=O)C2)C1	52603546	BPZRNNVBIJLYLE-MNOVXSKESA-N	288.369	-0.452	0	40	CBAB	
CC(=O)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1	54455014	RCQFWFRBLZYPLG-JTQLQIEISA-N	274.342	-0.888	0	40	CBAB	
CCN(C[C@@H]1CCOC1)C(=O)Cn1nc(O)ccc1=O	61661415	OUGAPPYZBJWVGU-JTQLQIEISA-N	281.312	-0.166	0	40	CBAB	
O=C(c1cc2n(n1)CCCNC2)N1CCOCC1	67935419	YRBROLVOKHSRRB-UHFFFAOYSA-N	250.302	-0.151	0	40	CBAB	
COc1ccc(S(=O)(=O)NC[C@H](O)CO)cc1OC	90281346	MREUODYZIUROKC-QMMMGPOBSA-N	291.325	-0.665	0	40	CBAB	
O=C1CO[C@@]2(CN1)COCCN(c1ncccn1)C2	96241182	FGXOPABHYGYPOJ-GFCCVEGCSA-N	264.285	-0.802	0	40	CBAB	
CN1C(=O)C[C@@H](Nc2cc(Cl)nc(N)n2)C1=O	97093816	YDSLWHBGYIGJCQ-SCSAIBSYSA-N	255.665	-0.119	0	40	CBAB	
CCc1cc(=O)n2nc(N3CC[C@H](C(=O)O)C3)nc2[nH]1	110755409	GBNYONYVOHXZEB-ZETCQYMHSA-N	277.284	-0.109	0	40	CBAB	
COCCNC(=O)C(=O)NCCc1ccccn1	408707114	KCZKVUVBYFIAMO-UHFFFAOYSA-N	251.286	-0.497	0	40	CBAB	
COC(CNC(=O)C(=O)NCCc1ccccn1)OC	1889056860	QHENVTJSBKSFBR-UHFFFAOYSA-N	281.312	-0.525	0	40	CBAB	
CN1C[C@H]2CN(C(=O)c3cocn3)CC[C@@H]2OCC1=O	2037984315	XIWHGVQVOAUYAN-ONGXEEELSA-N	279.296	-0.006	0	40	CBAB	
Cn1nc(NCc2ccc3c(c2)OCO3)c(=O)n(C)c1=O	12921082	YDQJZIBJJMJNCV-UHFFFAOYSA-N	290.279	-0.180	0	40	CBAB	
CN1CCN(Cc2nc(N)nc(N3CCOCC3)n2)CC1	20423507	GMHFRBUENQSEQK-UHFFFAOYSA-N	293.375	-0.962	0	40	CBAB	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H](C)N(C)[C@@H]1C	31689288	WLQFHSNVPVXSLV-OJOKCITNSA-N	257.286	-0.144	0	40	CBAB	
O=[N+]([O-])c1ccc(CN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	37692930	QVTCOCWVRMJMGH-GHMZBOCLSA-N	286.309	-0.158	0	40	CBAB	
COCCN1CCN(C(=O)[C@@H]2CC(=O)N(C)C2)CC1	46181591	BHQKRCGSERSBCJ-LLVKDONJSA-N	269.345	-0.745	0	40	CBAB	
CN(CC(N)=O)C(=O)Cc1nn(C)c(=O)c2ccccc12	65543234	VXIUIVVFIYVRPD-UHFFFAOYSA-N	288.307	-0.580	0	40	CBAB	
CNC(=O)C1(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)CC1	89385813	NKURBJMRUOWXHT-RYUDHWBXSA-N	295.383	-0.430	0	40	CBAB	
C[C@@H]1CN(C)CCN1C(=O)c1ccc(C(N)=O)cn1	89938561	WXCWOKDLHKVPPY-SECBINFHSA-N	262.313	-0.043	0	40	CBAB	
C[C@@H]1CS(=O)(=O)CCN1CC(=O)N1CCCC1	96417896	NKNKIEBBOWTWCK-SNVBAGLBSA-N	260.359	-0.272	0	40	CBAB	
CNC(=O)[C@@H]1CN(C(=O)c2cccc(N(C)C)c2)CCN1	257256933	KNLBNSASYXCJCR-ZDUSSCGKSA-N	290.367	-0.087	0	40	CBAB	
CN1CCN(Cc2cscn2)C[C@H](C(N)=O)C1	257331259	XSBBVCXSNJGNQV-SECBINFHSA-N	254.359	-0.008	0	40	CBAB	
CC(C)N1C[C@]2(CCCN(C[C@@H](O)CO)C2)C1=O	585099268	ACDDAOSUDQKZQQ-DGCLKSJQSA-N	256.346	-0.328	0	40	CBAB	
CCOCC(=O)NC[C@@H]1COC[C@@H](OC)[C@H]1OC	1615131725	YXPNHVHZGRKCMO-FOGDFJRCSA-N	261.318	-0.185	0	40	CBAB	
COc1ccnc(N2CC(N3C(=O)CNC3=O)C2)n1	1776009147	IXFRMMLEHZYWRL-UHFFFAOYSA-N	263.257	-0.774	0	40	CBAB	
CC(C)N(CCO)C[C@@H](O)Cn1cnc2ncnc(N)c21	5498915	YQMPDLHBRMWBDR-SNVBAGLBSA-N	294.359	-0.528	0	40	CBAB	
COc1ccccc1Cn1ccn(CC(N)=O)c(=O)c1=O	6840182	HIDCONTZYXHGJC-UHFFFAOYSA-N	289.291	-0.448	0	40	CBAB	
CCOC(=O)N1CCN(CC(=O)NCCOC)CC1	16336131	PIIJOLRKWGJQCY-UHFFFAOYSA-N	273.333	-0.477	0	40	CBAB	
CN1N=C(C(=O)NCc2nnc3ccccn23)CCC1=O	21927222	ZDHZEMZBITWIJD-UHFFFAOYSA-N	286.295	-0.046	0	40	CBAB	
C[C@H](NC(=O)CN(C)S(C)(=O)=O)[C@H]1CCCO1	46220153	SJFIRWAZUSOMAM-DTWKUNHWSA-N	264.347	-0.439	0	40	CBAB	
NC(=O)[C@H]1CN(c2ncc(Br)cn2)CCO1	67370570	MVSWJQGBBNDEPJ-SSDOTTSWSA-N	287.117	-0.070	0	40	CBAB	
Cn1c(S)nnc1[C@H](O)[C@@H](O)c1n[nH]c(=S)n1C	85392044	PMWUQCUHFAREBF-QWWZWVQMSA-N	288.358	-0.338	0	40	CBAB	
Cc1ncsc1CN1CCN2C(=O)C(=O)NC[C@H]2C1	91866887	SOGUXUMTFAOJAL-VIFPVBQESA-N	280.353	-0.406	0	40	CBAB	
CNC(=O)CN1CCO[C@H]2CN(C(=O)c3ccco3)C[C@H]21	96081710	HSXYVKYQECNAOH-PWSUYJOCSA-N	293.323	-0.449	0	40	CBAB	
COCCN1CCO[C@H]2CCN(C(=O)[C@H]3CCOC3)C[C@@H]21	108530211	IBEWDJHKFZMNQS-IHRRRGAJSA-N	298.383	-0.029	0	40	CBAB	
O=C(NCCO)c1ccc(O[C@H]2CCOC2)nc1	225707420	IZTWHVILQFJYRO-JTQLQIEISA-N	252.270	-0.029	0	40	CBAB	
Cc1cccnc1C(=O)N1CCN(C)C[C@@H](C(N)=O)C1	257230516	GCRNWBOFXVJUJF-LLVKDONJSA-N	276.340	-0.121	0	40	CBAB	
CC(C)N1CCN(C(=O)c2ccnn2C)C[C@H]1C(N)=O	257287640	PQWUVAOILMIKRU-NSHDSACASA-N	279.344	-0.560	0	40	CBAB	
CNCC(=O)N1CCC[C@@]1(C(=O)NC)c1cnccn1	257304783	SNCVTUBXUYYWLH-ZDUSSCGKSA-N	277.328	-0.740	0	40	CBAB	
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cc[nH]c3)C[C@H]2N1C	1565546031	RCMMTIOLBWYJGE-SDDRHHMPSA-N	276.340	-0.095	0	40	CBAB	
COc1cc2c(cc1OC)[C@](O)(C(=O)NC(N)=O)C(=O)N2	1509582	IBXYPPWMQWZHQW-GFCCVEGCSA-N	295.251	-0.962	0	40	CBAB	
CS(=O)(=O)Nc1ccc2c(=O)oc(=O)[nH]c2c1	2599141	VDYKWZUMFVCLQR-UHFFFAOYSA-N	256.239	-0.147	0	40	CBAB	
CS(=O)(=O)c1nc(-c2ccccc2F)n(CC(N)=O)n1	4770765	FDTYIJCFAIDJQU-UHFFFAOYSA-N	298.299	-0.027	0	40	CBAB	
OC[C@@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@@H]1O	5510738	NKGPJODWTZCHGF-PERBPWGJSA-N	284.297	-0.900	0	40	CBAB	
COc1ccc(CCN[C@H]2CS(=O)(=O)C[C@H]2O)cc1	13732386	IDPKVJIWZZWEEK-QWHCGFSZSA-N	285.365	-0.015	0	40	CBAB	
O=C(O)C[C@H](NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2)C(=O)O	16137515	PKWZMTHRJLLUGJ-ZABDLSDTSA-N	297.263	-0.447	0	40	CBAB	
CNC(=O)c1ccc(S(=O)(=O)N2CC[C@H](N)C2)cc1	50242239	NPHJYAKTICYEPS-JTQLQIEISA-N	283.353	-0.232	0	40	CBAB	
COC(CN1C(=O)/C(=C/N(C)C)NC1=S)OC	63111179	GJEPALKJFUDSAJ-ALCCZGGFSA-N	259.331	-0.275	0	40	CBAB	
CN(C)C[C@H]1CN(CC(=O)N2CCCC2)CCO1	69819008	WDPNYBBPXKSKAZ-LBPRGKRZSA-N	255.362	-0.129	0	40	CBAB	
CCN1C[C@@H](NS(=O)(=O)CCOC)[C@H](C)C1	76058350	SNWMGELHKNHYGL-NXEZZACHSA-N	250.364	-0.108	0	40	CBAB	
CN1C[C@H]2CN(C(=O)C3CCOCC3)CCN2C1=O	77266288	GJEGYMDGYINNQQ-NSHDSACASA-N	267.329	-0.009	0	40	CBAB	biogenic,in-vitro
CN(CC(=O)O)S(=O)(=O)NCC(F)(F)F	160273480	ZVDAADIBDWCWSA-UHFFFAOYSA-N	250.198	-0.601	0	40	CBAB	
COc1ccc(O[C@H]2CCN(C(=O)CNC(C)=O)C2)nn1	225438447	BAFBWABGAZLSIA-JTQLQIEISA-N	294.311	-0.399	0	40	CBAB	
COCC(=O)N[C@@H]1CN(Cc2ccnn2C(C)C)C[C@H]1O	257221099	DNLZAQLLHWGUDR-CHWSQXEVSA-N	296.371	-0.228	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)c2cn(C)nc2C)C1	257266467	MDDREQAZXVSRLF-NSHDSACASA-N	293.371	-0.522	0	40	CBAB	
CNC(=O)[C@H]1COC2(CN(C(=O)C3CCC3)C2)CN1C	575403151	DMQGEAAXCWTKDJ-LLVKDONJSA-N	281.356	-0.556	0	40	CBAB	
COC[C@H]1CN(C)C2(C1)CN(C(=O)C1CC(O)C1)C2	585093997	XMCWGPOBQWQGFF-VOMCLLRMSA-N	268.357	-0.064	0	40	CBAB	
CC1(C)CNC(=O)[C@H]1NS(=O)(=O)C[C@H]1CCCO1	585094136	GVVOTRKMEGXIOF-RKDXNWHRSA-N	276.358	-0.391	0	40	CBAB	
CC(C)NC(=O)[C@@H]1C[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]1O2	1565548740	IITMIJMZONMKMY-FQLQODGNSA-N	296.367	-0.102	0	40	CBAB	
NC(=O)CCCNCc1nc(O)nc(O)c1Cl	1857793668	ZTIQZEAPXKWOPT-UHFFFAOYSA-N	260.681	-0.104	0	40	CBAB	
CCOC(=O)C[C@H](C(=O)OCC)S(=O)(=O)O	1606080	LZSHYKPUQCQJOP-ZCFIWIBFSA-N	254.260	-0.241	0	40	CBAB	
CCOC(=O)[C@]12CCO[C@]1(OC)NC(=O)C=C2C(=O)OC	1859038	DYCZVGCXLLMQMJ-OLZOCXBDSA-N	299.279	-0.514	0	40	CBAB	
Cc1cc(C)nc(N2CCC(C(=O)NCC(N)=O)CC2)n1	4966136	OWGFLAMXXISWGB-UHFFFAOYSA-N	291.355	-0.089	0	40	CBAB	
C[C@@H](CNC(=O)[C@H]1CCCO1)NC(=O)[C@@H]1CCCO1	6249610	RWIQUFZTTGBHFU-AXFHLTTASA-N	270.329	-0.035	0	40	CBAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N1CCN(C)CC1	22585723	MRYMRZSRVFFEIX-RYUDHWBXSA-N	255.362	-0.083	0	40	CBAB	
C[C@@H](NCCN1C(=O)CNC1=O)[C@@H](C)n1cccn1	69631957	FIGOKINYWYPHSP-NXEZZACHSA-N	265.317	-0.026	0	40	CBAB	
C[C@@H]1CN(C(=O)CN[C@@H]2CCc3ncnn3C2)CCO1	69816567	YWMSXBFCIXYDRH-GHMZBOCLSA-N	279.344	-0.570	0	40	CBAB	
CN(C)CCNC(=O)C(=O)NCC[C@@H](O)C(C)(C)C	75157837	RJLOIBQOUJFYOI-SNVBAGLBSA-N	273.377	-0.423	0	40	CBAB	
CN(C[C@H]1CN(CC(N)=O)CCO1)c1cccnn1	83859217	VAMKVHNEXWLVIP-JTQLQIEISA-N	265.317	-0.901	0	40	CBAB	
NC(=O)[C@H]1CNCCN1C(=O)c1ccc(F)cc1	88661968	LIZKGDRSTNIFBZ-SNVBAGLBSA-N	251.261	-0.275	0	40	CBAB	
CN(C)C(=O)N1CCNC[C@]2(CC(=O)N(C)C2)C1	96262076	OLXUZBVFZXMMSP-LBPRGKRZSA-N	254.334	-0.578	0	40	CBAB	
CCN(CC)CCN1CCN(C(=O)[C@@H](C)O)CC1	96499937	ZFHISMXZMHLSDP-GFCCVEGCSA-N	257.378	-0.147	0	40	CBAB	
CCOCCN1C[C@@H](O)[C@H](NC(=O)c2cc[nH]n2)C1	257281580	OPZAUSWZFIDMFG-GHMZBOCLSA-N	268.317	-0.779	0	40	CBAB	
CC(=O)N1CCO[C@](C)(C(=O)NCc2noc(C)n2)C1	257341896	ZMISSEQAYRZTTA-LBPRGKRZSA-N	282.300	-0.368	0	40	CBAB	
CNC(=O)C[C@@H]1CN(C(=O)[C@@H]2CCOC2)Cc2ccnn21	585095477	ZEKGTUGBBMDFAG-ZYHUDNBSSA-N	292.339	-0.061	0	40	CBAB	
CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)c3csnn3)C[C@H]12	1565552262	NCSGHLZCYXQHDE-POYBYMJQSA-N	295.324	-0.547	0	40	CBAB	
O=C(NCCCO)C(=O)NCc1ccc2c(c1)OCO2	3072965	QXKAOBZBKXFYAF-UHFFFAOYSA-N	280.280	-0.470	0	40	CBAB	
Cn1cnc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1=S	4919379	KAFKQYRSRIAGNP-WXKLWKFWSA-N	298.324	-0.889	0	40	CBAB	
C[C@@H]1CCC[C@H]1OC[C@@H](O)CN(CCO)CCO	12414215	LGOCJTZJSNPYME-FRRDWIJNSA-N	261.362	-0.161	0	40	CBAB	
CS(=O)(=O)N1CCCC[C@@H]1C(=O)N1CCOCC1	13793963	DCALVAZLBNOOFB-SNVBAGLBSA-N	276.358	-0.341	0	40	CBAB	
Cc1ccn2c(=O)c(C(=O)NCCN(C)C)c(O)nc2c1	20356051	QFTQQRHHMOEUHU-UHFFFAOYSA-N	290.323	0.000	0	40	CBAB	
O=C(O)CCN1CCN(C(=O)[C@H]2CCCO2)CC1	35122377	CGJFVIFIDBVNOD-SNVBAGLBSA-N	256.302	-0.216	0	40	CBAB	in-vitro
COCC(=O)N1CCC[C@@H](C(=O)N2CCOCC2)C1	55232465	LDILIIBQYOAFRQ-LLVKDONJSA-N	270.329	-0.270	0	40	CBAB	
NC(=O)[C@H]1CCCCN1CCn1nc2ccccn2c1=O	69351466	ASGQJYJHTYENNK-LLVKDONJSA-N	289.339	-0.164	0	40	CBAB	
Cc1cn2c(n1)CC[C@H](NC(=O)CNS(C)(=O)=O)C2	72279187	GCMHASLMLWZGDR-VIFPVBQESA-N	286.357	-0.828	0	40	CBAB	
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)O[C@@H]1CO	95949858	BGAWRLZKVIFLKK-RCWTZXSCSA-N	276.241	-0.870	0	40	CBAB	
O=S1(=O)CC=C(NC(=S)OCCOCCO)C1	100850832	AOTUIROQSKXLRT-UHFFFAOYSA-N	281.355	-0.801	0	40	CBAB	
CS(=O)(=O)N[C@H]1CCCN(c2ccnc(C(N)=O)c2)C1	131353840	BPMSHAWSSPUXCW-VIFPVBQESA-N	298.368	-0.302	0	40	CBAB	
CN(C)[C@@H]1CN(C(=O)C(C)(C)n2cncn2)C[C@H]1O	257257582	KQGOSTYOKPLKBP-NXEZZACHSA-N	267.333	-0.854	0	40	CBAB	
O=C(O)c1ccc(NN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	575421534	QZWWFRSVSRLUPX-UWVGGRQHSA-N	286.309	-0.541	0	40	CBAB	
CCc1[nH]nc(C(=O)N(CC)[C@@H]2COC[C@@H](O)[C@H]2O)c1C	585287188	UDGJKYWXXNMIKB-WZRBSPASSA-N	297.355	-0.137	0	40	CBAB	
Cn1c(SCC(N)=O)nnc1-c1cnccn1	523813	QGKWRNZRDFHJIH-UHFFFAOYSA-N	250.287	-0.151	0	40	CBAB	
O=c1[nH]cc(Cn2cccc3c(=O)ncnc2-3)c(=O)[nH]1	1865675	QZSRLLDVRPDLAW-UHFFFAOYSA-N	271.236	-0.832	0	40	CBAB	
CNC(=O)NC(=O)CN1CCC2(CC1)OCCO2	28077253	DOXVPWUTSSRWBZ-UHFFFAOYSA-N	257.290	-0.719	0	40	CBAB	
CNC(=O)Cc1ccc(NCC(=O)N2CCNC2=O)cc1	29943570	NTYOVMHSTQRHQV-UHFFFAOYSA-N	290.323	-0.061	0	40	CBAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)Nc1cn[nH]c1	65414251	ZCHNJVYJUXKTEI-SSDOTTSWSA-N	258.303	-0.034	0	40	CBAB	
NS(=O)(=O)CCCN1CCN(c2nccs2)CC1	68457092	VBRQIPNXAAJGKR-UHFFFAOYSA-N	290.414	-0.056	0	40	CBAB	
NC(=O)c1cccc(C2CCN(C(=O)CO)CC2)n1	72379763	VYLMFLVYTOJKOM-UHFFFAOYSA-N	263.297	-0.121	0	40	CBAB	
NC(=O)[C@H]1CNCCN1C(=O)COc1ccccc1	88662304	JYQPPRQSSWQXNB-LLVKDONJSA-N	263.297	-0.649	0	40	CBAB	
COCC(=O)NC[C@]12COC[C@H]1CN(c1ncccn1)C2	96208769	FEAHOYGEDFXXLV-RISCZKNCSA-N	292.339	-0.308	0	40	CBAB	
O=C1CO[C@@]2(CNCCOC2)CN1c1cccnc1	96240244	ZWSOFNWMCCHNFO-ZDUSSCGKSA-N	263.297	-0.197	0	40	CBAB	
O=C(O)Cn1c(=O)n(C2CC2)c(=O)c2cccnc21	96516180	DKCBDKIMOXFNEG-UHFFFAOYSA-N	261.237	-0.022	0	40	CBAB	
Cn1nc2c(cc1=O)C[C@H](C(=O)N1CCOCC1)CC2	238883864	PSEMVWYJZBHMBU-SNVBAGLBSA-N	277.324	-0.256	0	40	CBAB	
CN1CCN(Cc2nccn2C)[C@H](C(=O)N(C)C)C1	248058335	YRNJTVFUBPAAFN-NSHDSACASA-N	265.361	-0.376	0	40	CBAB	
NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)Cc1cccnc1	257319400	VSHHOOJWYOIQMS-NEPJUHHUSA-N	276.340	-0.182	0	40	CBAB	
CN(C)C[C@H]1O[C@@H]2C[C@@H](CC(=O)NC3CC3)O[C@@H]2[C@@H]1O	604381054	CVUVRUSISWCZTA-LZFBMIIGSA-N	284.356	-0.498	0	40	CBAB	biogenic,in-vitro
Cc1nnsc1C(=O)NC[C@]1(OCCO)CCOC1	1565520234	KQKXSJHLWHOPRR-LLVKDONJSA-N	287.341	-0.256	0	40	CBAB	
Cc1cc(CN2CC(S(=O)(=O)c3nncn3C)C2)on1	1888843632	JIMFMHRKRDJHBM-UHFFFAOYSA-N	297.340	-0.230	0	40	CBAB	
CC(=O)N1CC[C@H]2O[C@@H](C(=O)N3CCN(C)CC3)CC[C@H]21	2055751012	YVUONAMOHCJZSI-MGPQQGTHSA-N	295.383	-0.071	0	40	CBAB	
COC(CNC(=O)Cn1nnc2ccccc2c1=O)OC	425490	ZEZDNWUVSCERAQ-UHFFFAOYSA-N	292.295	-0.473	0	40	CBAB	
O=C(c1n[nH]c2c1CCC2)N1CCn2c(CO)nnc2C1	12145260	UDTNPKNCOJVKCG-UHFFFAOYSA-N	288.311	-0.362	0	40	CBAB	
CNC(=O)[C@@H]1CCCN(C(=O)c2ccc(=O)[nH]c2)C1	14030294	PAQXRZJLUSASCH-SNVBAGLBSA-N	263.297	-0.027	0	40	CBAB	
CCOC(=O)CSc1cc(=O)n(C)c(=O)n1C	34332994	GZAGZGPFTNLRJN-UHFFFAOYSA-N	258.299	-0.261	0	40	CBAB	
Cc1nn(C)c(=O)c(C(=O)N2CSC[C@H]2C(=O)O)c1C	36979344	FVHAALDTGXCVCG-QMMMGPOBSA-N	297.336	-0.003	0	40	CBAB	in-vitro
CCN(CC(=O)O)C(=O)[C@@H]1CCCCN1S(C)(=O)=O	38016307	KLBLHLCSKQCEDB-VIFPVBQESA-N	292.357	-0.266	0	40	CBAB	
O=S1(=O)CC[C@@H](CNC(=S)OC[C@H]2CO2)C1	40168268	GYGNWHVZBQREQZ-JGVFFNPUSA-N	265.356	-0.289	0	40	CBAB	
O=C(N[C@H]1C=CS(=O)(=O)C1)OCCOCCO	40168492	QHGGQEBUSJWMGD-QMMMGPOBSA-N	265.287	-0.968	0	40	CBAB	
CN(C(=O)c1ccc(=O)[nH]n1)[C@@H]1CCS(=O)(=O)C1	40467429	MWWGIGDWOJFPSB-SSDOTTSWSA-N	271.298	-0.971	0	40	CBAB	
O=S(=O)(NCCCn1cncn1)N1CCCCC1	41630201	BMZLFIOQRKWTRR-UHFFFAOYSA-N	273.362	-0.012	0	40	CBAB	
C[C@H]1CCCN(CCNC(=O)Cn2cnnn2)C1	46879769	SZEZPFHIIQWSOA-JTQLQIEISA-N	252.322	-0.479	0	40	CBAB	
Cc1cnn(CCNCC(=O)N[C@H]2CCCCNC2=O)c1	69973189	HHRWQCUGEJHHTO-LBPRGKRZSA-N	293.371	-0.434	0	40	CBAB	
CN(C)C(=O)CN1C(=O)C[C@H]2[C@@H]1CCN2c1ncccn1	96246022	IQWURSVYMRKVLB-QWRGUYRKSA-N	289.339	-0.256	0	40	CBAB	
C[C@H](C(=O)N1CCOCC1)N1CCn2ccnc2C1	97201656	XOURBWSGCNCOOK-LLVKDONJSA-N	264.329	-0.054	0	40	CBAB	
NC(=S)NNC1=c2cc(Cl)cc(Cl)c2=NC1=O	100583919	VVSFEHNKOSSBFV-UHFFFAOYSA-N	289.147	-0.401	0	40	CBAB	
Cc1nn(C)cc1[C@@H]1[C@@H](C(N)=O)[C@@H](C)Nc2ncnn21	226439720	OUHGTOJCCYQMHG-FKTZTGRPSA-N	275.316	-0.175	0	40	CBAB	
CN(C)S(=O)(=O)NCc1nc(-c2cccnc2O)no1	238897638	RESPGJJSIZRJIS-UHFFFAOYSA-N	299.312	-0.267	0	40	CBAB	
CCOCC(=O)N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O	257208523	BMMYGOKWNLEOMS-YRGRVCCFSA-N	286.372	-0.247	0	40	CBAB	
CNCC(=O)N1CCOC[C@@H]1c1cc(O)nc(C)n1	257229111	FWSAGXHHSWGRPE-SNVBAGLBSA-N	266.301	-0.390	0	40	CBAB	
C[C@]1(C(=O)NCCCn2ccnc2)CNCCO1	257333534	YBYMOPGNABNLRF-GFCCVEGCSA-N	252.318	-0.232	0	40	CBAB	
CC(C)n1c(NN)nc2c1c(=O)n(C)c(=O)n2C	238814	IXFHSDKSUBYSKZ-UHFFFAOYSA-N	252.278	-0.700	0	40	CBAB	
Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1	1841190	IALORYHODRVWKZ-UHFFFAOYSA-N	281.311	-0.138	0	40	CBAB	
CCOC(=O)[C@@](O)(NC(=O)NC(C)=O)C(F)(F)F	3137999	COZBHAQXUWSMIC-ZETCQYMHSA-N	272.179	-0.354	0	40	CBAB	
C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1NN=C(c2ccccc2)S1	4018019	FCYHWCFQSBEANA-HIEHBEHPSA-N	298.364	-0.526	0	40	CBAB	
CCOC(=O)Cc1c(C)nc(N2CCN(C)CC2)[nH]c1=O	13639752	OUBTWDANVSVUNE-UHFFFAOYSA-N	294.355	-0.064	0	40	CBAB	
COc1ccc(S(=O)(=O)N(C)CC(N)=O)cc1OC	16186730	WHRJYFZMDXNWHF-UHFFFAOYSA-N	288.325	-0.190	0	40	CBAB	
O=C(CNc1ccc(-n2cnnn2)cc1)N1CCNC1=O	29398560	BWZSWTIRDFSYMU-UHFFFAOYSA-N	287.283	-0.374	0	40	CBAB	
CC(=O)O[C@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H]1OC(C)=O	34235339	BGAWRLZKVIFLKK-DBIOUOCHSA-N	276.241	-0.870	0	40	CBAB	
COC(=O)NCC(=O)NCC(=O)Nc1nccs1	49478723	MGJMEGDUXDZTAY-UHFFFAOYSA-N	272.286	-0.446	0	40	CBAB	
CN1CC[C@H](C(=O)Nc2ccn(CC(N)=O)n2)CC1=O	65523792	RHJMIPKPCYEQMY-QMMMGPOBSA-N	279.300	-0.825	0	40	CBAB	
CCc1cc(N2CCN(C[C@@]3(O)CCNC3)CC2)ncn1	77438145	CHDVJVUDPLIZIE-OAHLLOKOSA-N	291.399	-0.115	0	40	CBAB	
Cn1nc(C(C)(C)C)cc1C(=O)NCCS(N)(=O)=O	79598695	AOBCALNISBGCJT-UHFFFAOYSA-N	288.373	-0.264	0	40	CBAB	
CC(C)OCCS(=O)(=O)NC[C@@](C)(O)CN(C)C	89887881	JJUJZRSZUMFKFP-LLVKDONJSA-N	282.406	-0.357	0	40	CBAB	
O=C(CN1C(=O)CCC1=O)N1CCOC2(CCOCC2)C1	90608822	PCKAJZLRJAQXNP-UHFFFAOYSA-N	296.323	-0.457	0	40	CBAB	
CN(C)[C@@H]1CCN(S(C)(=O)=O)[C@H]1Cc1cnn(C)c1	96200930	NMUBSSYSVQUFRY-NEPJUHHUSA-N	286.401	-0.073	0	40	CBAB	
C[C@@H]1C[C@@H](C(=O)O)C[C@@]1(C(=O)O)S(C)(=O)=O	96532508	WBHWQZBYUGBWMS-HCVRKRLWSA-N	250.272	-0.015	0	40	CBAB	
Cc1nnnn1C[C@H](O)CN1C[C@@H](C)O[C@H](C)C1	225709160	YWMGLMLVLQISFA-FXPVBKGRSA-N	255.322	-0.548	0	40	CBAB	
Cc1ccnc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)n1	1889101196	OBTOCWSJFDQTQY-GFCCVEGCSA-N	292.339	-0.151	0	40	CBAB	
COC(=O)C1=C[C@H](O[C@H](C)C(=O)O)[C@@H](O)[C@@H](O)C1	2332243416	TVSOEUIAWZLPDM-WOPDXLMNSA-N	260.242	-0.930	0	40	CBAB	
CN1CCN(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)CC1	6126037	RKFNFMGCNUMUJY-QWRGUYRKSA-N	267.329	-0.068	0	40	CBAB	
CC(C)[C@H]1NC(=O)N(Cc2nc(N)nc(N(C)C)n2)C1=O	9835627	YUXYVKCIHCYREV-MRVPVSSYSA-N	293.331	-0.404	0	40	CBAB	
CCSC(SCC)[C@H](O)[C@H](O)[C@@H](O)CO	14944599	IZQLWYVNJTUXNP-XLPZGREQSA-N	256.389	-0.106	0	40	CBAB	
CC(=O)N(C)CC(=O)N[C@]1(C(=O)O)CCSC1	43510172	HGIFJWSPPQHJOV-SNVBAGLBSA-N	260.315	-0.459	0	40	CBAB	
CCc1ncncc1C(=O)N[C@H]1CCS(=O)(=O)C1	44367646	SPYJSCIOMAKXCX-QMMMGPOBSA-N	269.326	-0.044	0	40	CBAB	
COCCN1CCN(C(=O)[C@H]2CC(=O)N(C)C2)CC1	46181594	BHQKRCGSERSBCJ-NSHDSACASA-N	269.345	-0.745	0	40	CBAB	
CCC(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	48333497	GVSNHDBIIWAQJU-ZETCQYMHSA-N	264.285	-0.026	0	40	CBAB	
C[C@@H](C(=O)N1CCN(C)CC1)N1CCCNCC1	64875944	IZUFBPYAESHOOY-LBPRGKRZSA-N	254.378	-0.556	0	40	CBAB	
CS(=O)(=O)N1CCC[C@@H](c2cc(=O)[nH]c(N)n2)C1	72357104	FZQOZTLYBZCJDN-SSDOTTSWSA-N	272.330	-0.509	0	40	CBAB	
CNC(=O)NCC(=O)N1CCN(Cc2ccco2)CC1	90020268	FOWIUVUPINOTKL-UHFFFAOYSA-N	280.328	-0.147	0	40	CBAB	
COC(=O)Cn1ccc2c(cnc3ncnn32)c1=O	95115773	ITMDRFOBGXYZKR-UHFFFAOYSA-N	259.225	-0.388	0	40	CBAB	
O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O)c1ccncc1	101472537	NVCGMWMNCPYAHY-XWLWVQCSSA-N	285.259	-0.335	0	40	CBAB	
CS(=O)(=O)NCc1nnc2ccc(N3CCCC3)nn12	238928137	UUZWIHOZQGFNML-UHFFFAOYSA-N	296.356	-0.226	0	40	CBAB	
C[C@H]([C@H](O)c1ccccc1)N(C)[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	245254877	DALMASPWAKGCJH-UDYJRIAMSA-N	297.351	-0.521	0	40	CBAB	
CO[C@@H]1COC[C@@H](N(C)CC(=O)NC(C)(C)C)[C@@H]1O	585287979	KPAOOBSYZXIONV-FOGDFJRCSA-N	274.361	-0.392	0	40	CBAB	
NCCC(=O)N1CCOC[C@@H](Cc2cnccn2)C1	1848355283	ZCRONWMZIKTYGK-NSHDSACASA-N	264.329	-0.157	0	40	CBAB	
CN1C[C@H]2CN(C(=O)c3cn(C)cn3)CC[C@@H]2OCC1=O	2037984530	DWWXKKPKWJSPNH-JQWIXIFHSA-N	292.339	-0.261	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc1ccncc1	92946	NFHUELZWTMCBFW-UHFFFAOYSA-N	296.308	-0.755	0	40	CBAB	
Cc1cc(=O)n2nc(Sc3ncnn3N)sc2n1	4550000	GWLZTEHFJNOXGH-UHFFFAOYSA-N	281.326	-0.084	0	40	CBAB	
OC[C@@H]1O[C@@H](n2cnc3c(NO)ncnc32)C[C@@H]1O	4946642	BFOWFSDEOHCFQL-LYFYHCNISA-N	267.245	-0.732	0	40	CBAB	
C[C@H]1CC(=O)N=C(SC[C@H](O)COCCO)N1	5677341	RWESNHMNEORONR-JGVFFNPUSA-N	262.331	-0.646	0	40	CBAB	
O=C(NCCNC(=O)[C@@H]1CCCO1)[C@@H]1CCCO1	5898556	JHXDDBLEZRVTJW-UWVGGRQHSA-N	256.302	-0.423	0	40	CBAB	
C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O	17005625	XGYIMTFOTBMPFP-CMEPRQAFSA-N	251.246	-0.952	0	40	CBAB	biogenic,in-vitro
CCn1c(NC[C@@H](C)O)nc2c1c(=O)n(C)c(=O)n2C	23115188	NGQBXPSVFLPMOY-SSDOTTSWSA-N	281.316	-0.754	0	40	CBAB	
O=C(NC[C@@H]1CCCO1)c1n[nH]c2c1CS(=O)(=O)CC2	41120899	UOPZYVWNJVDHRV-QMMMGPOBSA-N	299.352	-0.211	0	40	CBAB	
CNC(=O)NCCS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	42309760	OOTRXHSSGXPBOB-RKDXNWHRSA-N	279.362	-0.646	0	40	CBAB	
CCOCCOCC(=O)NCCN1C(=O)CSC1=O	48354106	BRJAOORTPRMWTD-UHFFFAOYSA-N	290.341	-0.149	0	40	CBAB	
O=C(C1CN(S(=O)(=O)C2CC2)C1)N1CCOCC1	70818137	FZLPFLPHCJRDBB-UHFFFAOYSA-N	274.342	-0.731	0	40	CBAB	
O=C(c1cn([C@@H]2CCCNC2)nn1)N1CCOCC1	72208468	BDQYPNAQIUAFLC-SNVBAGLBSA-N	265.317	-0.325	0	40	CBAB	
O=C(Nc1ncccn1)N[C@H]1CCS(=O)(=O)C1	74753327	PMAZYKRXTORKDK-ZETCQYMHSA-N	256.287	-0.215	0	40	CBAB	
CN(C)C(=O)N1CCN(C[C@@H](O)Cn2cccn2)CC1	76430652	DZPYPPLLMFOPRO-GFCCVEGCSA-N	281.360	-0.457	0	40	CBAB	
COC[C@@H](NC(=O)[C@@H]1CC1(Cl)Cl)C(N)=O	89377418	XEAXSEDKAQZDGP-CRCLSJGQSA-N	255.101	-0.203	0	40	CBAB	
COCCN1CCc2nnc(CN3CCCC3=O)n2CC1	96084959	MFEIYGVYZAUIKR-UHFFFAOYSA-N	293.371	-0.095	0	40	CBAB	
C[C@@H](O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	164164093	XBOGARDIMVJTKF-GMSGAONNSA-N	253.254	-0.115	0	40	CBAB	
COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CN)cc1	218072194	CGGWYKDEXDZBRG-QJPTWQEYSA-N	270.354	-0.138	0	40	CBAB	
O=S(=O)(c1cn[nH]c1)N1C[C@@H](O)[C@H](N2CCCC2)C1	257242090	IBBNKAAXYCUEBP-GHMZBOCLSA-N	286.357	-0.761	0	40	CBAB	
CNC(=O)[C@H]1CN(Cc2cnn(C)c2)CCN1C	257262916	LNPXJZQLZLIHQR-LLVKDONJSA-N	251.334	-0.718	0	40	CBAB	
COC[C@]1(CC(N)=O)CN(Cc2ccnc(C)n2)CCO1	585275353	CXNQVKGJAHKVGS-AWEZNQCLSA-N	294.355	-0.122	0	40	CBAB	
O=c1c(=O)n(N2CCOCC2)ccn1CC1CCC1	1888916658	GXDWDBCMLKBFKT-UHFFFAOYSA-N	265.313	-0.222	0	40	CBAB	
COc1cnc(N2CCO[C@H](C(=O)NC3CC3)C2)nc1	1889077172	RWGBRSRCNXVGJZ-NSHDSACASA-N	278.312	-0.031	0	40	CBAB	
Cc1nc(CN2CCO[C@H](C(=O)N3CCOCC3)C2)no1	1889111411	QZCAZQJDQNMWAT-NSHDSACASA-N	296.327	-0.562	0	40	CBAB	
CCN(CC)[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	1630865	DBHLCYAVHKWMOH-TUAOUCFPSA-N	297.355	-0.165	0	40	CBAB	
CC(=O)O[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO	5119363	IRFKBRPHBYCMQU-GUBZILKMSA-N	284.268	-0.943	0	40	CBAB	
CNC(=O)CN(C)S(=O)(=O)c1cc(C(=O)O)cs1	13315323	QSFMQMHNTNFWSF-UHFFFAOYSA-N	292.338	-0.187	0	40	CBAB	
COCCCn1c(C(=O)O)cc2c(=O)n(C)c(=O)n(C)c21	36294438	OUBHLDWBXNFBGV-UHFFFAOYSA-N	295.295	-0.227	0	40	CBAB	
Cc1ccnc2nc(C(=O)O[C@@H]3CCOC3=O)nn12	58085291	LRJVDEFHWSHLIK-SSDOTTSWSA-N	262.225	-0.095	0	40	CBAB	
CN(C[C@H]1CN([C@@H]2CCOC2=O)CCO1)c1cccnn1	83859213	JWGBJANRSORTHU-NWDGAFQWSA-N	292.339	-0.071	0	40	CBAB	
CCOC[C@]12COC[C@H]1CN(C(=O)CS(C)(=O)=O)C2	96108676	VZXSHUPSNJTIJG-ZYHUDNBSSA-N	291.369	-0.458	0	40	CBAB	
CN1CCN(C(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)CC1	145040719	SLKUSNFTDNBOIZ-ZDCRXTMVSA-N	266.297	-0.585	0	40	CBAB	
O=C(CN1CCOC1=O)N[C@@H]1CC[C@@H]2OCCO[C@H]2C1	245174018	YGFWHPBMQMUBJR-VWYCJHECSA-N	284.312	-0.109	0	40	CBAB	
CC(C)C[C@H](C(=O)NCC(N)=O)N(C)C(=O)[C@@H]1CCCN1	4217244	BXCQMQVEMFYKJC-WDEREUQCSA-N	298.387	-0.787	0	40	CBAB	in-man
C[C@H](O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C	4318044	FAWOXJIUNGXNIM-QMMMGPOBSA-N	293.327	-0.596	0	40	CBAB	
NCCCO[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2OCCCN	4792214	XFDLDISETPZLMX-WYUUTHIRSA-N	260.334	-0.748	0	40	CBAB	
C[C@H](O)[C@@H](NC[C@H](O)COc1ccccc1)C(=O)O	5368390	XGUKFKZPOIUQMI-JBLDHEPKSA-N	269.297	-0.150	0	40	CBAB	
CC(=O)CSc1nc2c(cnn2CCO)c(=O)[nH]1	7418305	OZQNHVYQXLKQNQ-UHFFFAOYSA-N	268.298	-0.207	0	40	CBAB	
N=c1nc(N)nc(N)n1-c1ccc(S(=O)(=O)O)cc1	16889991	KGZCBEWLNZNHNS-UHFFFAOYSA-N	282.285	-0.842	0	40	CBAB	
CN(CC(N)=O)S(=O)(=O)c1ccc2c(c1)OCO2	41406162	CWLLQAJPJCGRLO-UHFFFAOYSA-N	272.282	-0.479	0	40	CBAB	
O=C(CN1CCCNC1=O)N[C@H]1CCc2nccn2C1	75572965	GGBXYLUOWNTMNO-JTQLQIEISA-N	277.328	-0.271	0	40	CBAB	
O=C(NCC[C@H](O)C1CC1)C(=O)NC[C@H]1CCCO1	77108518	XDCMCQBHMHQHLX-MNOVXSKESA-N	270.329	-0.441	0	40	CBAB	
C[C@H]1CN(C(=O)CCCN2C(=O)CNC2=O)C[C@@H]1N(C)C	78894640	VDDBBDNRWDXVDU-QWRGUYRKSA-N	296.371	-0.273	0	40	CBAB	
CNC(=O)CO[C@@H]1CO[C@@]2(CCN(CC(C)(C)O)C2)C1	96072292	BFVHWGPEHRUTHX-FZMZJTMJSA-N	286.372	-0.247	0	40	CBAB	
CSC[C@](C)(O)CNS(=O)(=O)c1cnn(C)c1	120359364	DPCZWRBFNSSKKM-SECBINFHSA-N	279.387	-0.188	0	40	CBAB	
Cn1cccc1[C@H](O)CCNC(=O)C(=O)NC1CC1	217945576	LHRNLMXFYDMNIC-LLVKDONJSA-N	265.313	-0.157	0	40	CBAB	
O=C(Cn1nnc2ccccc21)N[C@@H]1CCC[C@@H](O)[C@@H]1O	257200653	AEGNKJQVZGIMTL-MPKXVKKWSA-N	290.323	-0.178	0	40	CBAB	
CNC(=O)[C@H]1CN(C)CCN(Cc2cncn2C)C1	257309791	UCKHLLKVOBDLNW-NSHDSACASA-N	265.361	-0.470	0	40	CBAB	
O=S1(=O)C[C@@H](NCCNCc2ccccc2)[C@@H](O)C1	575421500	QUHZNQIXBQVUKV-OLZOCXBDSA-N	284.381	-0.476	0	40	CBAB	
O=C(COc1ccc(F)cc1)N[C@@H]1COC[C@@H](O)[C@H]1O	585285141	MVSKNOWKCVQVMA-WZRBSPASSA-N	285.271	-0.559	0	40	CBAB	
COCCNC(=O)[C@H]1CN(C(C)=O)C[C@H]2OCC[C@H]21	2055746458	ICPHUUGBDPSVFN-SDDRHHMPSA-N	270.329	-0.368	0	40	CBAB	
COc1ccc(CN2C(=O)CS(=O)(=O)CC2=O)cc1	1391660	FIQLLNPQBGYKLZ-UHFFFAOYSA-N	283.305	-0.021	0	40	CBAB	
COCCNC(=O)CN(C)c1ncnc2c1cnn2C	14272805	ADPPWSXFGFTAJA-UHFFFAOYSA-N	278.316	-0.438	0	40	CBAB	
CC(=O)c1cc(C(=O)OCc2nc(N)nc(N)n2)n(C)c1	16697653	SHDZQYCYYPBFDW-UHFFFAOYSA-N	290.283	-0.066	0	40	CBAB	
O=C(C[C@H](C(=O)O)N1CCNCC1)Nc1cccnc1	22593049	INISGFSUBYWORD-LLVKDONJSA-N	278.312	-0.231	0	40	CBAB	
C[C@@H]1CN(CC(=O)N[C@@H]2CCCCNC2=O)C[C@@H](C)O1	48009240	CNEXAKYFPKYRIR-IJLUTSLNSA-N	283.372	-0.120	0	40	CBAB	
O=S1(=O)CC[C@@H](Nc2ccc3nnnn3n2)C1	48399622	RIEAFNHDPQMRGT-ZCFIWIBFSA-N	254.275	-0.882	0	40	CBAB	
C[C@H](C(=O)NC1CC1)S(=O)(=O)Cc1ccn(C)c(=O)c1	55209854	QQTAFNGWKVXDTL-SECBINFHSA-N	298.364	-0.033	0	40	CBAB	
Cc1cc(C(=O)NCCn2nc3ccccn3c2=O)[nH]n1	57240928	JJNHGLOJVVBENU-UHFFFAOYSA-N	286.295	-0.042	0	40	CBAB	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H](C)N(C)[C@H]1C	71257011	WLQFHSNVPVXSLV-XSPKLOCKSA-N	257.286	-0.144	0	40	CBAB	
C[C@@H](C(=O)N1CCOC[C@@H]1C(=O)O)n1cncn1	88375417	IDHPRKJFHGGJEN-JGVFFNPUSA-N	254.246	-0.849	0	40	CBAB	
CCN1CCC[C@H]1CNC(=O)CNC(=O)c1cnccn1	95475874	NCNXIDUQVMGCOX-NSHDSACASA-N	291.355	-0.193	0	40	CBAB	
CCn1nc(C)c2nnn(CC(=O)NC(C)C)c(=O)c21	96182357	IFTCHBPDXUSOPJ-UHFFFAOYSA-N	278.316	-0.159	0	40	CBAB	
CC(=O)OCCOCn1c(=O)[nH][n+](=O)c2ccccc21	103836656	GGLYVWUVBWOKQE-UHFFFAOYSA-O	280.260	-0.219	0	40	CBAB	
CC(=O)NCC(=O)N1CC[C@@H](Oc2ncccn2)C1	575611099	TYZZUMMHNHRKMC-SNVBAGLBSA-N	264.285	-0.408	0	40	CBAB	
CO[C@H]1[C@H](C(=O)N2CCNC(=O)C2)CC[C@H]1N(C)C(C)=O	585280353	GEAOUDSZFPNYBG-WZRBSPASSA-N	297.355	-0.783	0	40	CBAB	
CC1(C)C[C@@H]2CN(C(=O)CC[C@H](N)C(N)=O)CC[C@@H]2O1	585286084	NQCMKKSBEFJUQX-VWYCJHECSA-N	283.372	-0.005	0	40	CBAB	
CN(C)S(=O)(=O)N1CCN(c2ncccn2)CC1	23204	IMNYTTPYTYHSJH-UHFFFAOYSA-N	271.346	-0.595	0	40	CBAB	
CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	2124468	SENJXOPIZNYLHU-IUCAKERBSA-N	287.364	-0.808	0	40	CBAB	endogenous,in-man
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2384848	NFNVDJGXRFEYTK-YUMQZZPRSA-N	260.290	-0.206	0	40	CBAB	endogenous,in-man
CSCC[C@@H](C(=O)O)N1C(=O)N[C@@H]2NC(=O)N[C@H]21	2390804	ZIJZHICDZSWHSK-ZLUOBGJFSA-N	274.302	-0.817	0	40	CBAB	
OC[C@@H]1O[C@H](n2cnc3c2NC=NC[C@H]3O)C[C@H]1O	4771863	FPVKHBSQESCIEP-HXFLIBJXSA-N	268.273	-0.989	0	40	CBAB	biogenic,world
C[C@H](O)[C@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@H]1O	5541123	LMTPULIBTJWSQT-DMTJHGDPSA-N	298.324	-0.511	0	40	CBAB	
Cc1cnc(C(=O)N2CCC[C@H](NS(C)(=O)=O)C2)cn1	29207123	DIJAXLZFOYQMNT-JTQLQIEISA-N	298.368	-0.061	0	40	CBAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)N1CCOCC1	40169204	ZCVOYHWWKNFPIS-SECBINFHSA-N	262.331	-0.537	0	40	CBAB	
CCNC(=O)N1CCC[C@@H](CNS(N)(=O)=O)C1	40220877	KMSWCFGKKZRHGR-QMMMGPOBSA-N	264.351	-0.779	0	40	CBAB	
O=C(NCC(=O)N1CCCC1)C(=O)Nc1c[nH]ccc1=O	44920416	YDKPZRSAZNUDQZ-UHFFFAOYSA-N	292.295	-0.948	0	40	CBAB	
CN1CCN(Cc2cccnc2N)C[C@@H]1C(=O)O	67491117	FXDQKWZSZMBJTQ-SNVBAGLBSA-N	250.302	-0.136	0	40	CBAB	
CN1CCO[C@@H](CNCC(=O)NCC(F)(F)F)C1	71879312	ODNLLIVHDDVUAE-QMMMGPOBSA-N	269.267	-0.415	0	40	CBAB	
CCS(=O)(=O)CC(=O)N1CCC[C@H](n2cncn2)C1	75602571	ACMSNRGVFBRBSM-JTQLQIEISA-N	286.357	-0.124	0	40	CBAB	
CC(C)(C(N)=O)N1CCN(C(=O)NC[C@H]2CCCO2)CC1	79025977	PQSRPUHQZPPTGX-LLVKDONJSA-N	298.387	-0.244	0	40	CBAB	
CCc1ncc2c(n1)CN([C@@H]1CS(=O)(=O)C[C@@H]1O)CC2	89296042	UKVHCZGXBNTBGC-NEPJUHHUSA-N	297.380	-0.445	0	40	CBAB	
COCCN1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@H]21	96081683	DRTLTURZHJGXPE-KGLIPLIRSA-N	280.372	-0.049	0	40	CBAB	
CN(C[C@H]1CCCO1)C(=O)CC[C@H]1NC(=O)NC1=O	97915180	HYRQRKVCSMHYMJ-RKDXNWHRSA-N	269.301	-0.388	0	40	CBAB	
Cc1nonc1CC(=O)N1CC[C@@H]2OCC(=O)N(C)[C@H]2C1	257236882	HEEINJDOXJAOLM-QWRGUYRKSA-N	294.311	-0.621	0	40	CBAB	
Cc1nc2c(c(N3C[C@H]4C(=O)NC(=O)[C@@H]4C3)n1)CCC2	1888890046	BDXBGJOTOQLWBG-NXEZZACHSA-N	272.308	-0.017	0	40	CBAB	
CCc1ncnc(N2CC(N3CCNC(=O)C3)C2)c1F	1889057387	XYXTULHBDZDKBE-UHFFFAOYSA-N	279.319	-0.202	0	40	CBAB	
NC(=O)Cn1cnc2c(nnn2Cc2ccccc2)c1=O	4139745	VHWHWSNZYLLGDT-UHFFFAOYSA-N	284.279	-0.478	0	40	CBAB	
O=NN1CCN(N=O)C2C1N(N=O)CCN2N=O	4551927	VEYWUVHJFGHNOC-UHFFFAOYSA-N	258.198	-0.401	0	40	CBAB	
CSc1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[nH]nc12	5424974	DIQKJLLWWOYCKY-IFBATDGPSA-N	298.324	-0.771	0	40	CBAB	
O=C(NCCN1CCOCC1)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O	5612890	ZRYNEBVSYYYBCZ-KXNHARMFSA-N	296.323	-0.911	0	40	CBAB	
CNC(=O)CSc1nnc(C(F)(F)F)n1N	6566587	ZRLFLGYTJFBGDQ-UHFFFAOYSA-N	255.225	-0.151	0	40	CBAB	
COC[C@@H](C)NC(=O)Cn1nnc2ccccc2c1=O	6671873	SPXFXUDFXRKFQN-SECBINFHSA-N	276.296	-0.057	0	40	CBAB	
CNC(=O)c1nc(CC(=O)Nc2cc(C)on2)no1	40288487	ORNUBKWACBZIOW-UHFFFAOYSA-N	265.229	-0.093	0	40	CBAB	
O=C1OCC[C@H]1N1CCN(c2ccc3nncn3n2)CC1	71863639	ZNFFJNJQUYFABK-SNVBAGLBSA-N	288.311	-0.438	0	40	CBAB	
Cc1cc(C)n(C2CN([C@H]3CS(=O)(=O)C[C@H]3O)C2)n1	71880694	CRQBUXKREFCQBQ-NWDGAFQWSA-N	285.369	-0.485	0	40	CBAB	
COC(=O)c1ccc(S(=O)(=O)N[C@H]2CNC(=O)C2)cc1	75158349	KBPHAFXJYHIZHM-SECBINFHSA-N	298.320	-0.360	0	40	CBAB	
O=C1C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C(=O)N1	104218369	KERLHDYJLNJDOK-ONGXEEELSA-N	272.260	-0.166	0	40	CBAB	
CSC[C@@H]1O[C@H](n2cnc3c(O)ncnc32)[C@H](O)[C@H]1O	253500647	GXYLOXCSJFJFKA-OZBAJCLESA-N	298.324	-0.486	0	40	CBAB	biogenic,in-vitro
COc1ncc(CN2CCO[C@@](C)(C(N)=O)C2)cn1	257219305	DGIVAVSRJMSTFU-GFCCVEGCSA-N	266.301	-0.439	0	40	CBAB	
CC(C)(C)n1nnc(CN2CC(N3CC[C@@H](O)C3)C2)n1	585102485	GRMZBXGZLJWJRD-LLVKDONJSA-N	280.376	-0.321	0	40	CBAB	
CCc1n[nH]cc1C(=O)N(C)[C@@H]1COC[C@@H](OC)[C@H]1O	585286605	NASPNWWCNYEZHX-UTUOFQBUSA-N	283.328	-0.181	0	40	CBAB	
CN1C(=O)C(=O)N(CC(=O)NCc2ccccc2)C1=O	5629454	SFNRVVBOPFLALE-UHFFFAOYSA-N	275.264	-0.277	0	40	CBAB	
COC(=O)[C@@H]1C(=O)[C@@H]2CC[C@H]1C(=O)[C@@H]2C(=O)OC	5641735	SIGHTNXEEHRSBY-XUTVFYLZSA-N	254.238	-0.257	0	40	CBAB	
O=C(c1nnn[nH]1)c1c(O)c2ccccc2[nH]c1=O	6494028	LEDHESNHNOKOQC-UHFFFAOYSA-N	257.209	-0.022	0	40	CBAB	
O=C(NCCCN1CCOCC1)C1CCNCC1	21951621	XCIAJKZQODAPLQ-UHFFFAOYSA-N	255.362	-0.176	0	40	CBAB	in-vitro
CC(=O)Cn1cc(S(=O)(=O)N(C)C)ccc1=O	31710470	OXJIQIALYMVXQO-UHFFFAOYSA-N	258.299	-0.312	0	40	CBAB	
O=C(Cn1cnnn1)NCCOc1ccc2c(c1)OCO2	57843403	HKRDRDJAKMIPSD-UHFFFAOYSA-N	291.267	-0.403	0	40	CBAB	
CCCNC(=O)NC(=O)COC(=O)c1cnn(C)c1N	72314190	YNHAOFCTNQGIFC-UHFFFAOYSA-N	283.288	-0.605	0	40	CBAB	
CCCCS(=O)(=O)N1CCN(C(=O)[C@H](C)O)CC1	95980122	NUJHLPYBKKLJSE-JTQLQIEISA-N	278.374	-0.359	0	40	CBAB	
CN1C(=N)NC(=O)[C@H]1[C@]1(O)C(=O)Nc2ccccc21	108465998	OWOKLKNUVCUGKY-UFBFGSQYSA-N	260.253	-0.809	0	40	CBAB	
CNC(=O)[C@H]1CN(C(=O)c2cc(C)on2)[C@@H]2CCO[C@H]12	108525077	UTVATWONPKBGJZ-JMJZKYOTSA-N	279.296	-0.041	0	40	CBAB	
O=C(O)c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1	240825178	QNUBRHYSSHJWDH-LMLFDSFASA-N	269.253	-0.764	0	40	CBAB	
CC1CCN(CC(=O)N2CCO[C@@](C)(C(N)=O)C2)CC1	257201722	AITROYNHJSUZME-CQSZACIVSA-N	283.372	-0.179	0	40	CBAB	
O=C(c1cccnc1)N1CC[C@](O)(CN2CCOCC2)C1	257242440	ICMBLKNEWOVHSP-HNNXBMFYSA-N	291.351	-0.009	0	40	CBAB	
CN1CCN(C(=O)c2ccncc2)[C@@H](C(=O)N(C)C)C1	257340090	ZEMNTFHVFXHSEM-GFCCVEGCSA-N	276.340	-0.074	0	40	CBAB	
CN(C)CCN1CCN(C)C2(CCNCC2)C1=O	306143258	XXGBVFUBNXFGGD-UHFFFAOYSA-N	254.378	-0.556	0	40	CBAB	
CCOC(=O)CNC(=O)[C@@H]1CSC(C)(C)N1C=O	1761381	ZPOMLYUCVMBSQO-QMMMGPOBSA-N	274.342	-0.024	0	40	CBAB	
COc1nc(N(C)C)nc(N(C#N)CCOC(C)=O)n1	3155535	WFPUIDCAXCSGNQ-UHFFFAOYSA-N	280.288	-0.203	0	40	CBAB	
CN1C(=O)C(=O)N(CC(=O)N2CCc3ccccc32)C1=O	3438447	YLAOWVQQNUQNCQ-UHFFFAOYSA-N	287.275	-0.004	0	40	CBAB	
NC(=O)c1nc[nH]c1Sc1snnc1C(N)=O	3770860	UAPOIDTVYWEBDV-UHFFFAOYSA-N	270.299	-0.390	0	40	CBAB	
CCCNC(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	7029328	KSRVTOBHCVWHLN-QMMMGPOBSA-N	293.327	-0.479	0	40	CBAB	
CCC(CO)(CO)NC(=O)c1nc(-c2ccncc2)no1	12322165	VJHCQYLWGXBJEB-UHFFFAOYSA-N	292.295	-0.005	0	40	CBAB	
CC(C)(C)NC(=O)CN1CCN(CC(N)=S)CC1	20268434	GPFXGISLMAMSAE-UHFFFAOYSA-N	272.418	-0.195	0	40	CBAB	
COCCn1nc(C(=O)Nc2cnn(C)c2)ccc1=O	25307512	OOOMNHMQHZYJLN-UHFFFAOYSA-N	277.284	-0.125	0	40	CBAB	
Cc1nn(C)cc1[C@@H]1[C@H](C(N)=O)[C@H](C)Nc2ncnn21	36621268	OUHGTOJCCYQMHG-FXBDTBDDSA-N	275.316	-0.175	0	40	CBAB	
O=C(CNC(=O)c1ccccn1)N[C@H]1CCS(=O)(=O)C1	45832842	FHFOGFDVVHSEQZ-VIFPVBQESA-N	297.336	-0.885	0	40	CBAB	
C[C@@H](NC(=O)CN1CSCC1=O)C(=O)N(C)C	46827307	SGTZVDDPNZMWJI-SSDOTTSWSA-N	259.331	-0.888	0	40	CBAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)Cn2cc(C)cn2)C1	257276483	NTXNSYNHDNSHFN-GFCCVEGCSA-N	293.371	-0.672	0	40	CBAB	
CN1N=C(C(=O)N2CC[C@@](F)(C(=O)O)C2)CCC1=O	262719210	HODISTARJZJJAY-NSHDSACASA-N	271.248	-0.380	0	40	CBAB	
CCOCCC(=O)N1CCC[C@H](CS(N)(=O)=O)C1	330696492	CRKLWVPEQLILGM-JTQLQIEISA-N	278.374	-0.060	0	40	CBAB	
CN(C)C[C@@H]1CCn2nccc2CN1S(C)(=O)=O	585096973	GGKPCTDEWUNSEE-NSHDSACASA-N	272.374	-0.021	0	40	CBAB	
O=C1NC(=O)[C@H]2CN(c3ncnc4c3ncn4C3CC3)C[C@H]12	2298049962	LOMBDWLZPREEGJ-IUCAKERBSA-N	298.306	-0.130	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C)CC1	223827	DUDKQFIEKJQHFO-UHFFFAOYSA-N	287.341	-0.208	0	40	CBAB	
Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc(CCN)o1	1897239	CETBMXCPRRGSIC-UHFFFAOYSA-N	283.313	-0.452	0	40	CBAB	
Cn1nccc1C(=O)NCCCN1CCOCC1	22213304	GFEAOODZUJGJNW-UHFFFAOYSA-N	252.318	-0.128	0	40	CBAB	
C[C@@H]1CN(S(=O)(=O)CCNC(=O)C2CC2)C[C@@H](C)O1	29188840	DSXHZQYJBAASKX-NXEZZACHSA-N	290.385	-0.048	0	40	CBAB	
O=C(NC[C@H]1CCCO1)c1n[nH]c2c1CS(=O)(=O)CC2	41120896	UOPZYVWNJVDHRV-MRVPVSSYSA-N	299.352	-0.211	0	40	CBAB	
CS(=O)(=O)N[C@H]1CCCN(c2ncccn2)C1	48671705	KGSCIEKIDWYFTA-VIFPVBQESA-N	256.331	-0.005	0	40	CBAB	
CN(C)C[C@@H]1CN(CCC(=O)N2CCOCC2)CCO1	69840375	HTDWSXXZBHLQRF-CYBMUJFWSA-N	285.388	-0.502	0	40	CBAB	
Cc1cnn(CCNCC(=O)N[C@@H]2CCCCNC2=O)c1	69973185	HHRWQCUGEJHHTO-GFCCVEGCSA-N	293.371	-0.434	0	40	CBAB	
CN(CC1CCN(CCO)CC1)C[C@H](O)Cn1cccn1	71877579	CQMJUNWGGBZXKT-HNNXBMFYSA-N	296.415	-0.120	0	40	CBAB	
O=C1NC[C@@H]2CN(C[C@H]3CC=CCC3)CCN2C1=O	91865977	OBVORVYUWMAKTG-NWDGAFQWSA-N	263.341	-0.015	0	40	CBAB	
c1cnc(N2CCOC[C@@]3(CNCCO3)C2)nc1	96076710	USICMJJUULYOAE-GFCCVEGCSA-N	250.302	-0.328	0	40	CBAB	
O=C(O)Cn1nc2c(=O)n(-c3ccccc3)ccn2c1=O	96530623	SFRYSNWWOQOBET-UHFFFAOYSA-N	286.247	-0.269	0	40	CBAB	
C[C@H](O)CNC(=O)C(=O)N[C@H]1C(=O)N(C)c2ccccc21	101658757	QWMZPJKHKITHHI-GZMMTYOYSA-N	291.307	-0.683	0	40	CBAB	
O=C1NC(=O)[C@H]2[C@H]1[C@H]1CC[C@@H]2[C@H]2[C@H]3C(=O)NC(=O)[C@@H]3[C@H]12	104265967	ZHARRQVQVVYNTD-GRLWESAKSA-N	274.276	-0.950	0	40	CBAB	
CCc1nccn1CC(=O)N1CCN(C)C[C@H](C(N)=O)C1	257234324	GSZVPACFAVWCBZ-NSHDSACASA-N	293.371	-0.679	0	40	CBAB	
Cc1nc(C)n(CCNC(=O)[C@]2(C)CNCCO2)n1	257326716	WYHQZKPTOQIFHC-LBPRGKRZSA-N	267.333	-0.610	0	40	CBAB	
CNC(=O)[C@@H]1CN(c2ncnc3[nH]cnc23)CCO1	408170492	DZSWICCYTKLZLH-ZETCQYMHSA-N	262.273	-0.696	0	40	CBAB	
CN1Cc2ccnn2[C@H](CCNS(C)(=O)=O)C1	585112001	GOFXMWOFJIVXAJ-SNVBAGLBSA-N	258.347	-0.191	0	40	CBAB