smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CCN1/C(=N/C(=O)COC)S[C@H]2CS(=O)(=O)C[C@@H]21	5206173	TXUSSDAYOXMMEQ-QAMUUSCASA-N	304.393	-0.084	30	40	DBEB	
C#CCNC(=O)CN1CCCN(c2nccn(CC)c2=O)CC1	91011437	AZBRGZRQBTZZJA-UHFFFAOYSA-N	317.393	-0.475	30	40	DBEB	
COC(=O)COc1ccc(/C=N/n2[nH]nnc2=N)cc1OC	408731471	KUAHTFDZBRGISK-MKMNVTDBSA-N	306.282	-0.472	30	40	DBEB	
CC[C@@H]1CN(C(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)CCO1	71830874	ZKOYEHKCVMUXFM-GFCCVEGCSA-N	320.349	-0.461	30	40	DBEB	
CN1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	9530996	SCHBPAMPXPGECB-BZZIXFRZSA-N	320.392	-0.032	30	40	DBEB	
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1cccnc1	19972741	RCQULPFJNZXQDO-ZDUSSCGKSA-N	305.334	-0.052	30	40	DBEB	
CN(C)/C=N/c1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	104130889	LDLDEZLDBGHBCJ-OISVLCPZSA-N	321.337	-0.736	30	40	DBEB	
Cn1c(N(C[C@H]2CCOC2)C2CC2)c(C#N)c(=O)n(C)c1=O	184164417	BXEOEMOEIXHGGU-SNVBAGLBSA-N	304.350	-0.039	30	40	DBEB	
N#Cc1cn(C2CN(C(=O)c3ccsn3)C2)c(=O)nc1O	530271998	NGGKAAVCXBALEZ-UHFFFAOYSA-N	303.303	-0.026	30	40	DBEB	
CCS(=O)(=O)N1CCN(CC(=O)N(C)C(C)(C)C#N)CC1	52114135	AJMFBLUUIYBXCP-UHFFFAOYSA-N	316.427	-0.286	30	40	DBEB	
CN1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101318937	HLSMEBYZNKGJEL-HKYZDDHISA-N	306.365	-0.422	30	40	DBEB	
C=CCN1CCOC[C@]2(C1)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CCO2	1565546720	IYDISBPSWBTINP-HWMZRRJGSA-N	322.405	-0.005	30	40	DBEB	
CN1CC[C@H]2[C@H](CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)C1	96481051	SQWOUHORTCAFCS-YPMHNXCESA-N	317.393	-0.124	30	40	DBEB	
CS(=O)(=O)O[C@@H]1[C@H]2[C@H]3[C@@H]4[C@H]1[C@H]1[C@H]2[C@@H](OS(C)(=O)=O)[C@@H]3[C@@H]14	104282137	OICMQCCWZISBGR-VFCWUVSOSA-N	320.388	-0.326	30	40	DBEB	
COCCNC(=O)CN1CC(=O)C(c2nc(C)cs2)=C1N	13691942	GYAYOPIXRQCOMZ-UHFFFAOYSA-N	310.379	-0.274	30	40	DBEB	
C=CCSc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)[nH]nc12	5423662	AVANJXLHYHZOTG-KNFQTBNASA-N	324.362	-0.215	30	40	DBEB	
CN(CCC#N)C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	23149684	DKXNDYLFZCVHHA-UHFFFAOYSA-N	301.306	-0.411	30	40	DBEB	
N#Cc1nc2c(C#N)c(N)n(CCN3CCOCC3)c2nc1C#N	19902559	XBLUNTUSMHGKPO-UHFFFAOYSA-N	322.332	-0.039	30	40	DBEB	
C=CCN1CCN(C)C(=O)[C@@]12CCN(S(=O)(=O)C1CC1)C2	96076909	ZMVYQRQKXHIPFA-AWEZNQCLSA-N	313.423	-0.117	30	40	DBEB	
CN1CCN(CC#N)[C@]2(CCN(C(=O)c3ccncc3)C2)C1=O	96076937	FHZCALUUAAOLMZ-INIZCTEOSA-N	313.361	-0.036	30	40	DBEB	
COCCCNc1c(N2CCN(CCC#N)CC2)c(=O)c1=O	101695852	VUVURQAJEYRNON-UHFFFAOYSA-N	306.366	-0.233	30	40	DBEB	
CN(C)/C=N/c1nc(O)c2ncn([C@@H]3C[C@@H](O)[C@@H](CO)O3)c2n1	11866645	ZXECVVVXPHBGGX-XYRHYGNPSA-N	322.325	-0.606	30	40	DBEB	
COCCO[C@@H](C)C(/C=N\NC(N)=S)=N\NC(N)=S	104076764	LSTBLFGRQOSBQF-VRQZDRKXSA-N	306.417	-0.954	30	40	DBEB	
COC(=O)CNC(=O)COCC(=O)Nc1ccc(C#N)cc1	13942140	HSTAWPYYCHQOQZ-UHFFFAOYSA-N	305.290	-0.197	30	40	DBEB	
COCCN(CCC#N)S(=O)(=O)N1CCCNC(=O)[C@H]1C	252509919	YYOKQJOIEFKTTC-LLVKDONJSA-N	318.399	-0.696	30	40	DBEB	
COCCN1CC[C@@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)C1	71841031	FUFCYYLBQINEOU-NSHDSACASA-N	321.381	-0.664	30	40	DBEB	
CC1O[C@@H](COS(C)(=O)=O)[C@H](COS(C)(=O)=O)O1	1693828	VLRQMSUKZCBOLC-YUMQZZPRSA-N	304.342	-0.931	30	40	DBEB	
CCOC(=O)c1cccc(NN=C2C(=O)NC(=O)NC2=O)c1	12346008	PQJZHEPDIRTEDM-UHFFFAOYSA-N	304.262	-0.003	30	40	DBEB	
CCOC(=O)[C@@H](C#N)/N=N\c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1	104365307	HGMWTVYWFUZTTA-QOWXIMMFSA-N	319.281	-0.501	30	40	DBEB	
Cn1ccc(=NC(=O)CN=c2[nH]c3c(cc2C#N)COCC3)[nH]1	568742241	IIBNWJZHNHAXEC-UHFFFAOYSA-N	312.333	-0.346	30	40	DBEB	
Cn1c(NCc2nnc3n2CCC3)c(C#N)c(=O)n(C)c1=O	12755028	YFOXZLPUZKFCHG-UHFFFAOYSA-N	301.310	-0.895	30	40	DBEB	
Cn1c(Sc2nc3ncccn3n2)c(C#N)c(=O)n(C)c1=O	14139676	LUEBANPYBHATNS-UHFFFAOYSA-N	315.318	-0.455	30	40	DBEB	
O=C(Nc1ccccc1)ON=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	299888362	GPIOBIZYEXDBSE-CHWFTXMASA-N	312.278	-0.978	30	40	DBEB	
COc1cc(/C=N/NC(=N)N[N+](=O)[O-])ccc1OCC(=O)O	408731501	LCXAIRNRZSCCNQ-WLRTZDKTSA-N	311.254	-0.202	30	40	DBEB	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2cc(C)on2)c1=O	10851360	AUGAEAOLQGPXLB-UHFFFAOYSA-N	303.278	-0.163	30	40	DBEB	
N#CCNC(=O)CCNC(=O)Cc1n[nH]c(=O)c2ccccc12	13728856	IDSMIMNHWAHOCZ-UHFFFAOYSA-N	313.317	-0.388	30	40	DBEB	
CCn1cc(C#N)c(=O)n(C[C@H](O)CN2CCC(C)CC2)c1=O	71825106	AYBKKUSCMNNNFP-CQSZACIVSA-N	320.393	-0.006	30	40	DBEB	
CN1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101318946	SCHBPAMPXPGECB-GDKMXWTHSA-N	320.392	-0.032	30	40	DBEB	
C=C1[C@@H](C(=O)N2CCN(C)CC2)[C@H]1C(=O)N1CCN(C)CC1	13152686	CIELTRCVOPNZFB-OKILXGFUSA-N	306.410	-0.663	30	40	DBEB	
N#Cc1ccnc(N2CCN(C(=O)Cn3cccnc3=O)CC2)c1	32953890	WBESTMJGWSVCEG-UHFFFAOYSA-N	324.344	-0.141	30	40	DBEB	
CCCCCCCCCNC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	104324667	KJSIEYQOCLMSDF-AAVRWANBSA-N	321.414	-0.711	30	40	DBEB	
CN(C)/C=N/c1nc(O)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1	11866646	ZXECVVVXPHBGGX-GEBNWSQESA-N	322.325	-0.606	30	40	DBEB	
O=S(=O)(N=C1NCN(CCO)CN1)c1ccc(Cl)cc1	30874815	UYEUELAAESONDJ-UHFFFAOYSA-N	318.786	-0.213	30	40	DBEB	
C=CCN1CCN(C)C(=O)[C@]12CCN(C(=O)c1c[nH]cn1)C2	96229591	RHAKUVMONNGZKY-OAHLLOKOSA-N	303.366	-0.046	30	40	DBEB	
CCn1c(=O)c([C@@]2(C)NN/C(=N\N)N2)c(O)c2ccccc21	104807787	MGJOMPDTLJCPQF-CQSZACIVSA-N	302.338	-0.173	30	40	DBEB	
CN(CCNS(C)(=O)=O)S(=O)(=O)c1ccccc1C#N	69661827	PWZNJWDZTLYIMC-UHFFFAOYSA-N	317.392	-0.272	30	40	DBEB	
C#CCN1C(=O)[C@](O)([C@H]2SC(N)=NC2=O)c2ccccc21	101118190	QZBSXPUTRJYKCT-IINYFYTJSA-N	301.327	-0.189	30	40	DBEB	
CC1=CC(=O)/C(=C(/C)NCCNC(=O)c2nnc(N)[nH]2)C(=O)O1	108248228	PRTFIFBJBWUWHO-VQHVLOKHSA-N	320.309	-0.990	30	40	DBEB	
C[N+](C)(C)CC(=O)OCCOCCOC(=O)C[N+](C)(C)C	11917704	VKDTVUQIHHZBMK-UHFFFAOYSA-N	306.403	-0.498	30	40	DBEB	
CN1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101318949	SCHBPAMPXPGECB-ZKYGQHGUSA-N	320.392	-0.032	30	40	DBEB	
Cn1ncc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c21	1668132	BMWBUYIPZROCPY-UHFFFAOYSA-N	322.302	-0.759	30	40	DBEB	
CN(CCC#N)C(=O)CSc1nnc(CCC(N)=O)n1C	7786144	KAQZOOMQVTVYLC-UHFFFAOYSA-N	310.383	-0.303	30	40	DBEB	
CCOC(=O)[C@H](C#N)/N=N\c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1	104365315	HGMWTVYWFUZTTA-HAZMGAAASA-N	319.281	-0.501	30	40	DBEB	
CN1C(=O)[C@H]2C[C@@]3(CC[C@H]2C1=O)[C@@H](C#N)C(=O)NC(=O)[C@H]3C#N	100740721	WKZHUGWMKVENMP-PHMRXVJOSA-N	314.301	-0.676	30	40	DBEB	
CCCCn1nnnc1Cn1c(=O)c(C#N)c2n(c1=O)CCC2	26494863	JNDMLYYOMLIKTO-UHFFFAOYSA-N	315.337	-0.337	30	40	DBEB	
C#CCNC(=O)COC(=O)Cn1nc(-c2ccccc2)oc1=O	7535232	XRVNQSQVONLCLB-UHFFFAOYSA-N	315.285	-0.204	30	40	DBEB	
Cc1nc2n(c1C)CCN(c1c(C#N)c(=O)n(C)c(=O)n1C)C2	65531111	BDWGZHQZLILBFC-UHFFFAOYSA-N	314.349	-0.211	30	40	DBEB	
NC(=S)N/N=C/[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	408741620	RAZMLGZWIJAZBA-RQTLQMQPSA-N	321.387	-0.131	30	40	DBEB	
C[n+]1cc(C(=O)NCCC[N+]2(C)CCOCC2)ccc1/C=N/O	1902121	VRWYMKDCOPMPCD-UHFFFAOYSA-P	322.409	-0.084	30	40	DBEB	
COCCO[C@@H](C)C(/C=N/NC(N)=S)=N\NC(N)=S	18154260	LSTBLFGRQOSBQF-LXXXEBBXSA-N	306.417	-0.954	30	40	DBEB	
N#Cc1c2n(c(=O)n(CC(=O)N3CCCCC3)c1=O)CCC2	7862696	QZOCYSAUQMUNQM-UHFFFAOYSA-N	302.334	-0.160	30	40	DBEB	
Cc1cc(C(=O)N2CC[C@@]3(C2)C(=O)N(C)CCN3CC#N)[nH]n1	96076935	RJKIGYKAOFVAHW-OAHLLOKOSA-N	316.365	-0.400	30	40	DBEB	
C=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	29237822	WTYYPLSFICPDGL-ISCDUZKHSA-N	307.310	-0.964	30	40	DBEB	
N#CCC[C@@H](C#N)CN1CCN(C(=O)CN2CCOCC2)CC1	22091337	STVBDLKHFYOECB-HNNXBMFYSA-N	319.409	-0.094	30	40	DBEB	
C=CCOC[C@@H](O)Cn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C	4318035	CGAYNRWBULPOPD-VIFPVBQESA-N	323.353	-0.947	30	40	DBEB	
CC1(C)O[C@H]2O[C@@H](CN=[N+]=[N-])[C@H](O)[C@H](OS(C)(=O)=O)[C@H]2O1	25629146	HJTYWGIYLUKFAH-OAHBRNHXSA-N	323.327	-0.121	30	40	DBEB	
CC#CCCN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	155098555	JYBOHHGDMYJZRM-UHFFFAOYSA-N	314.455	-0.490	30	40	DBEB	
N[S@](=O)(O)=C1C=CC(=NC(=O)CSc2nc[nH]n2)C=C1	409415730	ZKCCBXVBWZEONF-UHFFFAOYSA-N	313.364	-0.206	30	40	DBEB	
C=C1[C@H](C(=O)N2CCN(C)CC2)[C@H]1C(=O)N1CCN(C)CC1	21487195	CIELTRCVOPNZFB-KBPBESRZSA-N	306.410	-0.663	30	40	DBEB	
C=CCNC(=O)[C@H](C)N1CCN(C(=O)N2CCOCC2)CC1	24980611	VWBYFGIXTKRNAY-ZDUSSCGKSA-N	310.398	-0.253	30	40	DBEB	
C#CCNC(=O)CNC(=O)[C@H]1CSCN1C(=O)C1CCCC1	69845504	SASQIHIDHMCOBW-GFCCVEGCSA-N	323.418	-0.056	30	40	DBEB	
C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)CS(C)(=O)=O	96065871	QKLOOHRAIOJGBO-GMXVVIOVSA-N	303.380	-0.008	30	40	DBEB	
C=CCNC(=O)[C@H](C)N1CCC[C@H](CNS(N)(=O)=O)C1	69420198	BTOUUXVAZXHTEP-WDEREUQCSA-N	304.416	-0.818	30	40	DBEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@H]2CCC(=O)N2)C1	225478846	FTVJHHGYDYHOCL-GHMZBOCLSA-N	315.333	-0.003	30	40	DBEB	
CCN1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101314889	UWVVKSJTBWVKEP-ZKYGQHGUSA-N	320.392	-0.032	30	40	DBEB	
Cc1c(CN2CCN(C)CC2)c(O)n(C[C@H](C)O)c(=O)c1C#N	19690871	ISCKLTMNRHYSLJ-NSHDSACASA-N	320.393	-0.138	30	40	DBEB	
C=CCNC(=O)[C@@H](C)N1CCN(S(=O)(=O)N(C)C)CC1	27431487	FPUSHACXQASMLW-LLVKDONJSA-N	304.416	-0.899	30	40	DBEB	
N#Cc1ccc(CN2CCN(C(=O)Cn3cnnn3)CC2)cc1	65564205	GNMKUUTVSZVZJW-UHFFFAOYSA-N	311.349	-0.111	30	40	DBEB	
C/C(NCCO)=C1/C(=O)C(=O)N(CCO)[C@H]1c1ccccc1	100095619	ZAKZPXIJNAIZBJ-FZDNWWAKSA-N	304.346	-0.013	30	40	DBEB	
C=CCOC[C@H](O)Cn1c(NC)nc2c1c(=O)[nH]c(=O)n2C	4911533	XNXRRBHPHFWXRW-MRVPVSSYSA-N	309.326	-0.972	30	40	DBEB	
N#Cc1cc(S(=O)(=O)NC[C@H](O)C(=O)O)ccc1Cl	548223974	NPOVTLBFLWSZFF-VIFPVBQESA-N	304.711	-0.065	30	40	DBEB	
CC(C)NC(=O)C[N+]12CC[N+](CC(=O)NC(C)C)(CC1)CC2	3279508	WOBHNABGQYDJJY-UHFFFAOYSA-P	312.458	-0.304	30	40	DBEB	
CC(C)(O)[C@H]1[C@@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@@]34C(=O)O[C@H]2[C@]14C	100219735	RYEFFICCPKWYML-AWHHNRSVSA-N	310.302	-0.867	30	40	DBEB	
C[C@@H](NC(=O)Cn1c(=O)c(C#N)cn(C)c1=O)c1ccco1	32883923	BNRGPWCGDZPOSL-SECBINFHSA-N	302.290	-0.111	30	40	DBEB	
C=CCN1CCN(C)C(=O)[C@@]12CCN(C(=O)c1c[nH]cn1)C2	96229590	RHAKUVMONNGZKY-HNNXBMFYSA-N	303.366	-0.046	30	40	DBEB	
CCOC(=O)/C(=N/Nc1cc(C(N)=O)cc(C(N)=O)c1)C(C)=O	4646822	RYGQOMNASXIBDV-WOJGMQOQSA-N	320.305	-0.196	30	40	DBEB	
Cc1cc(NC(=O)CCn2c(=O)c(C#N)cn(C)c2=O)no1	11267002	VRXOTCBAHHVONR-UHFFFAOYSA-N	303.278	-0.256	30	40	DBEB	
C=CCSc1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[nH]nc12	5423661	AVANJXLHYHZOTG-ODQYCLEESA-N	324.362	-0.215	30	40	DBEB	
CS(=O)(=O)NCCNc1ncnc2c1cnn2CCC#N	97200076	MBKZQWCIXOYNPC-UHFFFAOYSA-N	309.355	-0.299	30	40	DBEB	
CN(CCC#N)C(=O)Cn1cc([N+](=O)[O-])cc(C(N)=O)c1=O	31810857	BDFYCGKZVJMCRO-UHFFFAOYSA-N	307.266	-0.773	30	40	DBEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2)C1	225478775	FTVJHHGYDYHOCL-MNOVXSKESA-N	315.333	-0.003	30	40	DBEB	
NS(=O)(=O)c1ccc(N/N=C2/C(=O)NC(=O)N=C2O)cc1	2423849	WHAXHCODJXBILH-UHFFFAOYSA-N	311.279	-0.692	30	40	DBEB	
N#Cc1nccnc1O[C@H]1CCN(C(=O)c2c[nH]c(=O)[nH]2)C1	225801490	QCUZBSAICNMRRG-QMMMGPOBSA-N	300.278	-0.342	30	40	DBEB	
O=C1NC(=S)NC(=O)C1=NNc1ccc(C(=O)O)c(O)c1	408731662	OOHYQTDBFNHJTD-UHFFFAOYSA-N	308.275	-0.611	30	40	DBEB	
Cn1cc(S(=O)(=O)Oc2ccccc2C#N)c(=O)n(C)c1=O	5055969	ZYEJOLZPOKCLDC-UHFFFAOYSA-N	321.314	-0.277	30	40	DBEB	
N#Cc1ncn(CC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)n1	14144479	YUBCIGFOIGKOKY-NSHDSACASA-N	312.289	-0.571	30	40	DBEB	
Cc1nc2n(n1)C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)CC2	69655928	TXBVXUHKKGQSHJ-SECBINFHSA-N	315.337	-0.718	30	40	DBEB	
N#C[C@H](O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	4946200	XLSLFPQAPYONPW-DLKHCFGGSA-N	309.274	-0.840	30	40	DBEB	
C/N=C(/NCCNC(=O)c1ccco1)NCCN1CCOCC1	84136310	YLUGALKTNQZBFZ-UHFFFAOYSA-N	323.397	-0.493	30	40	DBEB	
CC(=O)C(=NNc1[nH]cnc1C(=O)N1CCOCC1)C(C)=O	5799103	KLCIXEZTGFSNQG-UHFFFAOYSA-N	307.310	-0.172	30	40	DBEB	
O=C1NOC[C@@H]1/N=C/c1ccc(/C=N/[C@@H]2CONC2=O)cc1	747	ODKYYBOHSVLGNU-RATLJOGBSA-N	302.290	-0.616	30	40	DBEB	world
CCOC(=O)c1c(O)n(N)n[n+]1CC(=O)c1ccc(C)cc1	33436119	YGAPLBIEOGWPFZ-UHFFFAOYSA-O	305.314	-0.042	30	40	DBEB	
N#C[C@@H](O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	4946197	XLSLFPQAPYONPW-SGYGPSCOSA-N	309.274	-0.840	30	40	DBEB	
CC(=O)N1CCN(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)CC1	23195427	YHQDIFRNBYHJBM-UHFFFAOYSA-N	317.349	-0.577	30	40	DBEB	
CC1=c2c(nc(C)c/c2=C(/O)N=C2N=c3ccccc3=N2)ON1	8705943	APYQQUXXTQKCRD-UVTDQMKNSA-N	307.313	-0.652	30	40	DBEB	
CC(C)(O)[C@H]1[C@@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@@]34C(=O)O[C@H]2[C@@]14C	100219738	RYEFFICCPKWYML-MWDPTVSHSA-N	310.302	-0.867	30	40	DBEB	
C=CCNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3898175	WTYYPLSFICPDGL-DTITTZBUSA-N	307.310	-0.964	30	40	DBEB	
COC(=O)/C=C1/S/C(=N\c2nc[nH]c2C(N)=O)N(C)C1=O	4817896	BMLDDUZPLBGDMM-QSHCZYIXSA-N	309.307	-0.242	30	40	DBEB	
C#Cc1cccc(NC(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)c1	83812747	PCHIFVAOBXMAIQ-ZDUSSCGKSA-N	312.329	-0.158	30	40	DBEB	
CN1CCN(CC#N)[C@]2(CCN(C(=O)c3cccn3C)C2)C1=O	96229599	HBGAHPKERPARSQ-INIZCTEOSA-N	315.377	-0.093	30	40	DBEB	
C=CCN1CCOC[C@@]2(C1)CN(S(=O)(=O)N(C)C)CCO2	2055814141	AKWRDMQEIZXONN-CYBMUJFWSA-N	319.427	-0.618	30	40	DBEB	
N#Cc1nccnc1N1CCO[C@H](C(=O)N2CCOCC2)C1	1889108037	IINBCLGLTZBAQB-LBPRGKRZSA-N	303.322	-0.588	30	40	DBEB	
Cn1c(NCC(=O)N2CCCCC2)c(C#N)c(=O)n(C)c1=O	52129147	RKALTKXGCGGDIB-UHFFFAOYSA-N	305.338	-0.620	30	40	DBEB	
N#Cc1nccnc1O[C@H]1CCCN(C(=O)[C@H]2CCC(=O)N2)C1	225478882	FTVJHHGYDYHOCL-WDEREUQCSA-N	315.333	-0.003	30	40	DBEB	
N#Cc1ccnc(N2CCN(CCC(=O)NC(N)=O)CC2)c1	25941094	AGHGTQCBMPSWBE-UHFFFAOYSA-N	302.338	-0.340	30	40	DBEB	
NC(N)=Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	6017179	FVZSZWIZVTWPPD-UHFFFAOYSA-N	324.366	-0.511	30	40	DBEB	
Cc1nc([C@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)no1	84281054	MWRWTJIIHXFDSC-SNVBAGLBSA-N	316.321	-0.011	30	40	DBEB	
CCOC(=O)C1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	13104234	AITSWJXHMKGCKQ-UHFFFAOYSA-N	320.349	-0.265	30	40	DBEB	
COC(=O)[C@@]1(CC(=O)C=C(C)C)NC(=S)NC(=O)[C@H]1C#N	5601420	NMHCMIHRSMWUIO-RNCFNFMXSA-N	309.347	-0.032	30	40	DBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CCC(=O)OC(C)C)c1=O	71921915	OQVHIQOCMGVOJD-UHFFFAOYSA-N	323.349	-0.115	30	40	DBEB	
CC(C)CN1CCN(C(=O)Cn2cnc(C#N)n2)[C@@H](C)C1=O	331126343	BLLJQNIFINHPRN-NSHDSACASA-N	304.354	-0.135	30	40	DBEB	
C#CC(CC)(CC)NC(=O)Cn1c(=O)c(C#N)cn(C)c1=O	11460831	JVZMVOANKLECEV-UHFFFAOYSA-N	302.334	-0.273	30	40	DBEB	
N#CCC[C@@H](C#N)CN1CCN(CC(=O)N2CCOCC2)CC1	22933921	GPYOCCVGLUKJSZ-HNNXBMFYSA-N	319.409	-0.094	30	40	DBEB	
COc1c(/C=N/Nc2nncn2N)cc([N+](=O)[O-])cc1[N+](=O)[O-]	408719375	DBFOREVLJDDQKF-UUILKARUSA-N	322.241	0.263	30	40	DBEB	
CCOC(=O)C1=NO[C@@H](Cn2cc(C#N)c(=O)n(C)c2=O)C1	1382584	IPRCFNSSKDZSHZ-SECBINFHSA-N	306.278	-0.873	30	40	DBEB	
COCCn1nc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)ccc1=O	26270235	ITTZXNPCACYXNB-UHFFFAOYSA-N	313.277	-0.392	30	40	DBEB	
CCC(=O)N1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	71816924	MOUUNILEQNBUPS-UHFFFAOYSA-N	319.365	-0.596	30	40	DBEB	
CN1CC[C@H]2[C@@H](CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)C1	96481048	SQWOUHORTCAFCS-AAEUAGOBSA-N	317.393	-0.124	30	40	DBEB	
NC(=S)N/N=C1\[C@@H]2[C@@H]3/C(=N\NC(N)=S)[C@@H]4[C@@H]1[C@@H]1[C@H]2C[C@H]3[C@@H]41	257346404	BUQFJXDNKFHPHB-ZGDKQWMRSA-N	320.447	-0.248	30	40	DBEB	
CC(=O)NS(=O)(=O)c1ccc(N/N=C(/C#N)C(N)=O)cc1	104220515	UHIKEVPEQUMMBV-GDNBJRDFSA-N	309.307	-0.712	30	40	DBEB	
NC(=S)N/N=C1\[C@H]2[C@H]3C[C@H]4[C@H]2/C(=N\NC(N)=S)[C@@H]2[C@H]1[C@@H]3[C@H]24	104202364	BUQFJXDNKFHPHB-TWFZWSJPSA-N	320.447	-0.248	30	40	DBEB	
C/C(=C\C[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@H]1O[C@@H]12)CO	1772591687	LIKBIUGHUYXDOH-MBCBIAFHSA-N	312.362	-0.107	30	40	DBEB	
CC(=O)N1CCC(Nc2c(C#N)c(=O)n(C)c(=O)n2C)CC1	44893355	VNNPXXYCCUIOQF-UHFFFAOYSA-N	305.338	-0.622	30	40	DBEB	
C[C@H]1CN(CCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H](C)O1	44896833	HOKCJFJTDZHDJK-PHIMTYICSA-N	321.381	-0.523	30	40	DBEB	
Cn1nc2c(cc1=O)CN(CCC(=O)N(CC#N)CC#N)CC2	78931575	NSELAVVVQJDIEH-UHFFFAOYSA-N	314.349	-0.596	30	40	DBEB	
COC1(OC)C(=N\O)/C(=N\O)C(OC)(OC)C(=N/O)/C1=N\O	102421016	RLGRWXFXHSKZOR-IVNNPHGYSA-N	320.258	-0.701	30	40	DBEB	
CC1(C)C(=NNC(=S)NN)C(C)(C)C1=NNC(=S)NN	1630390	MXJKCBQXSFEOEY-UHFFFAOYSA-N	316.460	-0.560	30	40	DBEB	
Cn1c(N2CCC[C@@H]2Cn2cccn2)c(C#N)c(=O)n(C)c1=O	69622674	JVYBGLAFAQMDKL-LLVKDONJSA-N	314.349	-0.179	30	40	DBEB	
COc1cc(/C=N/N2CC(=O)NC2=O)ccc1OCC(N)=O	32741431	CMSDAISCVYLJAG-PJQLUOCWSA-N	306.278	-0.555	30	40	DBEB	
N#Cc1cn[nH]c1NC(=O)C(=O)N[C@H](CO)Cc1ccccc1	12323776	VSGPEBGRECRGHK-LBPRGKRZSA-N	313.317	-0.060	30	40	DBEB	
N#CC1(C(=O)N2CCCn3c(nnc3Cn3cnnc3)C2)CC1	96084786	NCEKNHVZLDFLPN-UHFFFAOYSA-N	312.337	-0.046	30	40	DBEB	
C/C(=C\C[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@H]1O[C@H]12)CO	1772591688	LIKBIUGHUYXDOH-PBWKQFIRSA-N	312.362	-0.107	30	40	DBEB	
C=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	4083528	WTYYPLSFICPDGL-QYVSTXNMSA-N	307.310	-0.964	30	40	DBEB	biogenic
COC(=O)[C@]1(CC(=O)C=C(C)C)NC(=S)NC(=O)[C@@H]1C#N	5601419	NMHCMIHRSMWUIO-TVQRCGJNSA-N	309.347	-0.032	30	40	DBEB	
CC(=N/Nc1nnc(C)n1N)/C(C)=N/Nc1nnc(C)n1N	13302520	QTZXAXRJVQXDLH-FUJGBLOQSA-N	306.338	-0.810	30	40	DBEB	
C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)Cn1cccn1	44976391	OBRBAVOFCFLTKF-JTQLQIEISA-N	302.338	-0.100	30	40	DBEB	
O=c1[nH]c2ncccc2c(=O)n1OS(=O)(=O)c1ccccc1	1668134	SAXMZEHOQCLGOC-UHFFFAOYSA-N	319.298	-0.098	30	40	DBEB	
CN1CCC/C1=N\CCn1cnc2c1c(=O)n(C)c(=O)n2C	6139504	BZJLOYFGVSTGOZ-XNTDXEJSSA-N	304.354	-0.442	30	40	DBEB	biogenic
N#Cc1ccc(S(=O)(=O)N2CCN(CC(N)=O)CC2)cc1	14119721	KXVLFELWPYVWHO-UHFFFAOYSA-N	308.363	-0.650	30	40	DBEB	
Cn1c(N2CCN3CCCC[C@@H]3C2)c(C#N)c(=O)n(C)c1=O	44913696	XZLAUKWDZJGXRJ-LLVKDONJSA-N	303.366	-0.370	30	40	DBEB	
CN1CC(=O)OB(/C=C\I)OC(=O)C1	201793645	DVVPFXIZOZTSBN-IHWYPQMZSA-N	308.868	-0.006	30	40	DBEB	
Cc1ccc(S(=O)(=O)N=C2NCN(CC(=O)O)CN2)cc1	1215836	DOVUDVHTQOCRIJ-UHFFFAOYSA-N	312.351	-0.466	30	40	DBEB	
Cn1cc(C(=O)O/N=C(\N)c2ccc(OCC(N)=O)cc2)cn1	17054171	YAHWTFPVUBPMSB-UHFFFAOYSA-N	317.305	-0.239	30	40	DBEB	
N#Cc1ccc(OC[C@H](O)CN2CCN(CCO)CC2)cc1	22876227	VTGLQKXOALZARY-OAHLLOKOSA-N	305.378	-0.092	30	40	DBEB	
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H](N)[C@@H]3O	29338282	XNHZZRIKMUCTHU-QTTZVWFDSA-N	320.305	-0.931	30	40	DBEB	in-vitro
N#CCN(CC#N)C(=O)CNC1=NS(=O)(=O)c2ccccc21	58201967	DEMXFYCOCLXEMM-UHFFFAOYSA-N	317.330	-0.399	30	40	DBEB	
CCCNC(=O)[C@@H](C)NC(=O)Cn1nc(C)c(C)c(C#N)c1=O	7385488	FTUHSFYYLMUXEP-LLVKDONJSA-N	319.365	-0.237	30	40	DBEB	
C=CCN1C(=O)/C(=C\NCCN2CCNCC2)C(=O)N=C1S	102541018	GCPPMTGYRAWXSX-KHPPLWFESA-N	323.422	-0.794	30	40	DBEB	
C=C(I)B1OC(=O)CN(C)CC(=O)O1	1535640441	IVERCNKFHFFMSD-UHFFFAOYSA-N	308.868	-0.006	30	40	DBEB	
N/C(=N/[N+](=O)[O-])NCCC[C@@H](N)C(=O)OCc1ccccc1	19594576	FAJFGLZHUIUNSS-LLVKDONJSA-N	309.326	-0.067	30	40	DBEB	
CCC(=O)O/C(C#N)=N/Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	447665	LBURMEJPVLHEHP-OMCISZLKSA-N	319.281	-0.838	30	40	DBEB	
COCCN1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1	22607952	FPVGEMXLJGZPDZ-UHFFFAOYSA-N	316.358	-0.073	30	40	DBEB	
C#CCNC(=O)CNC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C	69557413	NRMUGLKIQVPXNC-UHFFFAOYSA-N	315.333	-0.952	30	40	DBEB	
CCN(CC)C(=O)CC/N=C(\NC)NCCN1CCOCC1	72272460	OEIBXLVWURPHQQ-UHFFFAOYSA-N	313.446	-0.258	30	40	DBEB	
C#CCNC(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2	7476262	IBRSOZRMWQFCOJ-UHFFFAOYSA-N	318.285	-0.562	30	40	DBEB	
NC(=S)N/N=C1\[C@@H]2[C@@H]3/C(=N\NC(N)=S)[C@@H]4[C@@H]1[C@H]1[C@@H]4[C@@H]3C[C@@H]21	257346401	BUQFJXDNKFHPHB-AJRGFFINSA-N	320.447	-0.248	30	40	DBEB	
C=CCNC(=S)NN[C@@](O)(C(=O)OCC)C(F)(F)F	4207829	FUDJVCNTLZUPLO-MRVPVSSYSA-N	301.290	-0.045	30	40	DBEB	
C[C@H]1CN(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)CCO1	31458445	KLHUXKSKXDSWEM-JTQLQIEISA-N	318.333	-0.536	30	40	DBEB	
Cc1nnc2n1C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)CC2	97199271	PZPCSYGQXVYDGC-VIFPVBQESA-N	315.337	-0.718	30	40	DBEB	
Nc1nc(/C(=N\O)C(=O)NCCCN2CCOCC2)cs1	20028326	VUVLHTSSXAZTLK-MHWRWJLKSA-N	313.383	-0.258	30	40	DBEB	
N#C[C@H]1CN(C(=O)CCn2nc3ccccn3c2=O)CCO1	78929308	LVHZUKMUEUFCJW-NSHDSACASA-N	301.306	-0.363	30	40	DBEB	
O=S1(=O)C[C@H](O)[C@@H](OS(=O)(=O)OCc2ccccc2)C1	217421607	VBZYWHUWKZRMED-QWRGUYRKSA-N	322.360	-0.378	30	40	DBEB	
CN1C(=O)[C@H]2CCC3(C[C@H]2C1=O)[C@@H](C#N)C(=O)NC(=O)[C@@H]3C#N	136012617	WKZHUGWMKVENMP-JXUBOQSCSA-N	314.301	-0.676	30	40	DBEB	
NC(=S)N/N=C1/[C@H]2[C@H]3/C(=N/NC(N)=S)[C@@H]4[C@@H]5C[C@H]([C@H]2[C@H]35)[C@@H]14	104202373	BUQFJXDNKFHPHB-PXIKVEOOSA-N	320.447	-0.248	30	40	DBEB	
N#Cc1nccnc1O[C@H]1CCN(C(=O)[C@H]2CCC(=O)N2)C1	225797845	FNRWQCJXXRGWAJ-VHSXEESVSA-N	301.306	-0.393	30	40	DBEB	
COc1c(O)ccc(/C=N/Nc2nnc(C)n2N)c1[N+](=O)[O-]	408720007	IQNLYQWXORKVPR-WLRTZDKTSA-N	307.270	0.369	30	40	DBEB	
COC(=O)c1cc(C#N)c(=O)n(C[C@H](O)CN2CCOCC2)c1	25248370	MBPKYKDIYRANBR-CYBMUJFWSA-N	321.333	-0.800	30	40	DBEB	
C=C(C)CN1CCN(C[C@H](O)CN2C(=O)NC(C)(C)C2=O)CC1	61721255	NSJSPBOKFGLIFU-ZDUSSCGKSA-N	324.425	-0.129	30	40	DBEB	
Cc1cc(C)n(CCNC(=O)C(=O)Nc2[nH]ncc2C#N)n1	12324073	DPAUSLVWNFYRII-UHFFFAOYSA-N	301.310	-0.150	30	40	DBEB	
COCCN(CCC#N)S(=O)(=O)N1C[C@@H](O)C(C)(C)C1	252527801	DJPGUADBJTXQLH-LLVKDONJSA-N	305.400	-0.204	30	40	DBEB	
COC(=O)/C=C/C(=O)/N=C(\N)NC(=N)Nc1ccccc1O	101447247	IGLHNAMDCJWMGK-VOTSOKGWSA-N	305.294	-0.101	30	40	DBEB	
Cn1cc(C#N)c(=O)n(C[C@@H](O)c2ccc3c(c2)OCO3)c1=O	58105423	ZBNMNQAYDNYJFD-LLVKDONJSA-N	315.285	-0.119	30	40	DBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@]2(O)CCCOC2)c1=O	585091688	RLRUTDVBGRDUAS-OAHLLOKOSA-N	323.349	-0.915	30	40	DBEB	
Cn1c(NCC(=O)NCc2ccco2)c(C#N)c(=O)n(C)c1=O	12885211	MSTOTKSQRYEQFJ-UHFFFAOYSA-N	317.305	-0.723	30	40	DBEB	
C=CCNC(=O)[C@@H](C)N1CCN(C(=O)N2CCOCC2)CC1	24980606	VWBYFGIXTKRNAY-CYBMUJFWSA-N	310.398	-0.253	30	40	DBEB	
Cn1cc(C#N)c(=O)n(C[C@@H](O)COCc2ccccc2)c1=O	40511820	GWYBMVBMTLSCMM-CQSZACIVSA-N	315.329	-0.004	30	40	DBEB	
COCCC(=O)N1CCC2(CC1)C(=O)N(CC#N)CCN2C	96077162	QTCHDUDIEKNSPW-UHFFFAOYSA-N	308.382	-0.318	30	40	DBEB	
Cc1nn(Cc2cc(=O)n(C)c(=O)n2C)c(=O)c(C#N)c1C	48286633	DLGINOSSWCUFAN-UHFFFAOYSA-N	301.306	-0.822	30	40	DBEB	
N#Cc1ccc(S(=O)(=O)NC2CCN(CC(N)=O)CC2)cc1	48311435	BURCKWHLRLDMMB-UHFFFAOYSA-N	322.390	-0.214	30	40	DBEB	
CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C	71404364	RYEFFICCPKWYML-AGJBZJOVSA-N	310.302	-0.867	30	40	DBEB	biogenic,in-vitro
CCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	104324672	KJSIEYQOCLMSDF-YIYPIFLZSA-N	321.414	-0.711	30	40	DBEB	
O=C(c1ccccc1)C1S(=O)(=O)OCCOS1(=O)=O	1630820	YHZXTNMSOFRFSU-UHFFFAOYSA-N	306.317	-0.098	30	40	DBEB	
C=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3898174	WTYYPLSFICPDGL-OJPPFWEXSA-N	307.310	-0.964	30	40	DBEB	
C=CCN1C(=O)N=C(O)/C(=C/NCCN2CCNCC2)C1=O	102613034	IJKUXSCMYXYTAC-KHPPLWFESA-N	307.354	-0.530	30	40	DBEB	
Cc1nnc(N/N=C/c2ccc3c(c2)n(C)c(=O)n3C)n1N	408720506	RXISLOFYFNRKFE-VIZOYTHASA-N	300.326	-0.063	30	40	DBEB	
C=CCN(CC(=O)c1c(N)n(CCOC)c(=O)[nH]c1=O)C1CC1	95459169	WHGVXCJAWXDBNQ-UHFFFAOYSA-N	322.365	-0.402	30	40	DBEB	
O=C(O)CNC(=O)CN/C=C1\C(=O)Oc2ccccc2C1=O	100916506	NCOCUEPQCBTDDX-UITAMQMPSA-N	304.258	-0.537	30	40	DBEB	
C=C(C)CN1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	69509698	QAYIEMSOUIRGDB-LBPRGKRZSA-N	322.452	-0.303	30	40	DBEB	
Cn1c(=O)c2c(nc(N3CCCC3)n2CCC#N)n(C)c1=O	12645913	OMHVWOXVNJPKIT-UHFFFAOYSA-N	302.338	-0.052	30	40	DBEB	
C[C@H](NC(=O)Cn1c(=O)c(C#N)cn(C)c1=O)c1ccco1	32883924	BNRGPWCGDZPOSL-VIFPVBQESA-N	302.290	-0.111	30	40	DBEB	
C=CCNC(=O)Cn1c(=O)c2c(OCC)ccnc2n(C)c1=O	9571937	MXMNOSVDEACXHW-UHFFFAOYSA-N	318.333	-0.204	30	40	DBEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(N)=O)n(C)c2=O)cc1	105724945	YRAIGXWGVKQFLV-BQNYFXIZSA-N	315.354	-0.556	30	40	DBEB	
COC(=O)C[C@H]1S/C(=N\c2nc[nH]c2C(N)=O)N(C)C1=O	4817905	YHMLSEKVRCJJDS-XVUGWODFSA-N	311.323	-0.367	30	40	DBEB	
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H](N)[C@H]3O	29338285	XNHZZRIKMUCTHU-PWCHPLFNSA-N	320.305	-0.931	30	40	DBEB	in-vitro
N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C1[C@@H]1C(=O)N[C@H]2CCCC[C@H]21	1573195	CKSMOKCCXWGIHC-FJSGOKRASA-N	300.318	-0.157	30	40	DBEB	
CS(=O)(=O)O[C@H]1[C@@H](OCc2ccccc2)OC[C@@H](O)[C@H]1O	4791908	BSDBWPMHEYDILF-LPWJVIDDSA-N	318.347	-0.374	30	40	DBEB	
CCN(CC(=O)NC(C)(C)C)c1c(C#N)c(=O)n(C)c(=O)n1C	14213242	ZXMLEBWXPUFGFR-UHFFFAOYSA-N	321.381	-0.303	30	40	DBEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)NCCCC(N)=O)cc1	49759138	KWJLKHWLZIVTKK-UHFFFAOYSA-N	323.374	-0.145	30	40	DBEB	
Cn1cc(C#N)c(=O)n(C[C@H](O)c2ccc3c(c2)OCO3)c1=O	58105416	ZBNMNQAYDNYJFD-NSHDSACASA-N	315.285	-0.119	30	40	DBEB	
CN(C)CCCNc1c(N2CCN(CCC#N)CC2)c(=O)c1=O	101695964	XYLCGQRNYFKWEQ-UHFFFAOYSA-N	319.409	-0.318	30	40	DBEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)Nc1n[nH]c(N)n1	8653513	GWESTDOSUVAOFA-UHFFFAOYSA-N	316.237	-0.256	30	40	DBEB	
C=CCn1c(C)cn2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc12	4314165	FEXZXUYEYWLDQH-UHFFFAOYSA-N	316.321	-0.871	30	40	DBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@]2(O)CCCOC2)c1=O	585091687	RLRUTDVBGRDUAS-HNNXBMFYSA-N	323.349	-0.915	30	40	DBEB	
CN(C)C[C@@H]1CCCCN1c1c(C#N)c(=O)n(C)c(=O)n1C	71833175	IKUKSVUHSMXZCQ-NSHDSACASA-N	305.382	-0.124	30	40	DBEB	
C=C(C)CN(CC)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	8011950	GXCOVLSHDLNBBB-UHFFFAOYSA-N	319.365	-0.142	30	40	DBEB	
CN(C)/C=N/c1nc(O)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1	9910996	ZXECVVVXPHBGGX-MGVDLTPHSA-N	322.325	-0.606	30	40	DBEB	
C/C(=N\O)C(=O)NCCCNCCCNC(=O)/C(C)=N/O	12650630	YTLCBOMPDFFOGW-CZCYGEDCSA-N	301.347	-0.711	30	40	DBEB	
C[C@@](C#N)(NC(=O)CN(CCO)CCN1CCOCC1)C1CC1	72313462	HXVASSCVEXAVPD-INIZCTEOSA-N	324.425	-0.579	30	40	DBEB	
N/C(=N\OC(=O)c1ccc2c(c1)no[n+]2[O-])c1cnccn1	5224302	RJFVAGJUVAFUSD-UHFFFAOYSA-N	300.234	-0.272	30	40	DBEB	
CN(C)/C=N\c1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	104130885	LDLDEZLDBGHBCJ-HLJCIKGLSA-N	321.337	-0.736	30	40	DBEB	
C=CCn1cc(C(=O)NC(C(N)=O)C(N)=O)c2ccccc21	57430648	VGGJZCDUPMDJHJ-UHFFFAOYSA-N	300.318	-0.104	30	40	DBEB	
C#CCNC(=O)CNC(=O)[C@@H]1CSCN1C(=O)C(C)(C)C	69776293	NQBPITUTNSVBOF-JTQLQIEISA-N	311.407	-0.200	30	40	DBEB	
CC(C)[C@](C)(C#N)NC(=O)CN1CCN(S(C)(=O)=O)CC1	24508234	YJXKFVQQKXWVSR-ZDUSSCGKSA-N	316.427	-0.382	30	40	DBEB	
C=CCNC(=O)[C@@H](C)N1CCC[C@H](CNS(N)(=O)=O)C1	69420199	BTOUUXVAZXHTEP-GHMZBOCLSA-N	304.416	-0.818	30	40	DBEB	
C=CCN(CC=C)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	182548	JILZXHOLBNLBOE-UHFFFAOYSA-N	317.349	-0.366	30	40	DBEB	biogenic
C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)CS(C)(=O)=O	96041350	QKLOOHRAIOJGBO-GVXVVHGQSA-N	303.380	-0.008	30	40	DBEB	
N#Cc1nccnc1O[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2)C1	225478805	FTVJHHGYDYHOCL-QWRGUYRKSA-N	315.333	-0.003	30	40	DBEB	
CC(C)(CO)N1CNC(=NS(=O)(=O)c2ccccc2)NC1	30874571	RDAOKPRWKKYTFX-UHFFFAOYSA-N	312.395	-0.088	30	40	DBEB	
C=CCNC(=O)O[C@@H]1CS(=O)(=O)C[C@H]1OC(=O)NCC=C	5613116	ROTYPJRUNVXTAP-NXEZZACHSA-N	318.351	-0.024	30	40	DBEB	
CC(=O)N(C)c1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1	4179726	YDSXFDPEABXCEC-UHFFFAOYSA-N	303.278	-0.197	30	40	DBEB	
CN(C)CC1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	52404306	NJHANATUSSKESG-UHFFFAOYSA-N	305.382	-0.266	30	40	DBEB	
COC(=O)/C=C\C(=O)/N=C(N)/N=C(\N)Nc1ccccc1O	31906029	IGLHNAMDCJWMGK-SREVYHEPSA-N	305.294	-0.311	30	40	DBEB	
CN1CCN(CC#N)[C@]2(CCN(C(=O)c3ccc[nH]3)C2)C1=O	96229600	KOGHREWBADUDPF-HNNXBMFYSA-N	301.350	-0.103	30	40	DBEB	
C=CCNC(=O)NC(=O)COC(=O)CCNC(=O)c1ccco1	6180336	ZENZRBYGSYTPHH-UHFFFAOYSA-N	323.305	-0.046	30	40	DBEB	
N#Cc1c(N)nc2c(c1N)CC(=O)N2[C@@H]1CCS(=O)(=O)C1	23409119	ADDDGBOCLMWPGO-ZCFIWIBFSA-N	307.335	-0.806	30	40	DBEB	
CC(=O)NCC(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1	225485191	YWLFMMJJOTZNHD-LLVKDONJSA-N	303.322	-0.146	30	40	DBEB	
CC(C)(O)[C@H]1[C@@H]2OC(=O)[C@H]1[C@@]1(O)C[C@H]3O[C@@]34C(=O)O[C@H]2[C@@]14C	2060985035	RYEFFICCPKWYML-FHDNFSFMSA-N	310.302	-0.867	30	40	DBEB	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(C)cn2)[C@H]1O	952844933	UYVQYGZXTCFJBS-NJMOYASZSA-N	308.338	-0.298	30	40	DBEB	biogenic,in-vitro
CCc1nnc(N/N=C/c2ccc3c(c2)n(C)c(=O)n3C)n1N	408720468	QFAYEIBMQPSIPH-LZYBPNLTSA-N	314.353	0.191	30	40	DBEB	
N#Cc1ccc(CN2C[C@@H]3OCC(=O)N(CC(N)=O)[C@@H]3C2)cc1	67897675	DTWQWXYXXDUPLB-KGLIPLIRSA-N	314.345	-0.545	30	40	DBEB	biogenic,in-vitro
Cn1c(=O)c2c(ncn2CC/N=C2\CCCCN2)n(C)c1=O	5687310	NQEGISPISBHSNZ-UHFFFAOYSA-N	304.354	-0.394	30	40	DBEB	biogenic
C=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	27414242	WTYYPLSFICPDGL-ZRPKBAQZSA-N	307.310	-0.964	30	40	DBEB	
N#Cc1cccc(S(=O)(=O)NC2CCN(CC(N)=O)CC2)c1	48261556	BFMYLGCUOSSESI-UHFFFAOYSA-N	322.390	-0.214	30	40	DBEB	
Cn1c(N2CCC[C@@H](C3OCCO3)C2)c(C#N)c(=O)n(C)c1=O	69321448	LFMFOOIYLPHUOX-SNVBAGLBSA-N	320.349	-0.455	30	40	DBEB	
CN1/C(=N/C(=O)[C@@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@@H]21	9047866	BPHUOKYQJRFJFJ-VNIWBHPTSA-N	304.393	-0.108	30	40	DBEB	
C=CCNC(=O)Cn1c(=O)c2c(OC)ccnc2n(C)c1=O	9571627	FTDDZDXGQANYNP-UHFFFAOYSA-N	304.306	-0.594	30	40	DBEB	
CNC(=O)NC(=O)[C@@H](C)N1CCN(c2cc(C#N)ccn2)CC1	29445123	LGWMXPKNBBNQRU-LLVKDONJSA-N	316.365	-0.081	30	40	DBEB	
C[C@@](C#N)(NC(=O)CN1CCO[C@H](Cn2cncn2)C1)C1CC1	69879749	JKTJMCUMENMVGA-ZFWWWQNUSA-N	318.381	-0.213	30	40	DBEB	
O=c1[nH]c(O)c(/C=N/Nc2nc(=O)c3ccccc3[nH]2)c(=O)[nH]1	6424138	HKGPUCKTQBRDJU-LHHJGKSTSA-N	314.261	-0.549	30	40	DBEB	
N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C1[C@@H]1C(=O)N[C@H]2CCCC[C@@H]21	5566986	CKSMOKCCXWGIHC-CQUDODMFSA-N	300.318	-0.157	30	40	DBEB	
CN1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101318933	HLSMEBYZNKGJEL-LHDRVWMCSA-N	306.365	-0.422	30	40	DBEB	
Cc1cc(=O)[nH]c(/N=C(\N)N2CCN(c3ncccn3)CC2)n1	13551153	PUVFJMBRHYBXCB-UHFFFAOYSA-N	314.353	-0.363	30	40	DBEB	
C=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13152259	WTYYPLSFICPDGL-SQFXPHBZSA-N	307.310	-0.964	30	40	DBEB	biogenic
Cc1nnc2n1C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)CC2	97199270	PZPCSYGQXVYDGC-SECBINFHSA-N	315.337	-0.718	30	40	DBEB	
O=C1C(Cl)=C(NC(CO)(CO)CO)C(=O)c2ccccc21	104182096	BQRWRYWUXSNFQR-UHFFFAOYSA-N	311.721	-0.179	30	40	DBEB	
COc1cc(/C=N\Nc2nncn2N)cc(OC)c1OC(C)=O	408977633	WXBWGMQWVAZUFB-UUASQNMZSA-N	320.309	0.380	30	40	DBEB	
CCOC(=O)C(=O)/C(=C/N1CC(=O)NC1=S)C(=O)OCC	1637108	QIIGURFPRIVSHT-ALCCZGGFSA-N	314.319	-0.718	30	40	DBEB	
CS(=O)(=O)O[C@@H]1[C@@H](OCc2ccccc2)OC[C@@H](O)[C@H]1O	4791909	BSDBWPMHEYDILF-NDBYEHHHSA-N	318.347	-0.374	30	40	DBEB	
Cn1c(NC[C@@H]2CCN(C3CC3)C2)c(C#N)c(=O)n(C)c1=O	44933849	HQGLECVKSOARNS-JTQLQIEISA-N	303.366	-0.148	30	40	DBEB	
Cn1c(=O)c2c(nc(N3CCOCC3)n2CCC#N)n(C)c1=O	2411418	MQTXDDWOXDUGJU-UHFFFAOYSA-N	318.337	-0.816	30	40	DBEB	
CN1C(=O)[C@@H]2CCC3(C[C@H]2C1=O)[C@@H](C#N)C(=O)NC(=O)[C@@H]3C#N	4863177	WKZHUGWMKVENMP-IMSYWVGJSA-N	314.301	-0.676	30	40	DBEB	
C=CCNC(=O)NC(=O)CN1CCN(c2ncccn2)CC1	16483335	VOFVQSZESWQQBB-UHFFFAOYSA-N	304.354	-0.390	30	40	DBEB	
CN1/C(=N/C(=O)[C@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@@H]21	105360393	BPHUOKYQJRFJFJ-OAZKFUHUSA-N	304.393	-0.108	30	40	DBEB	
C=CCN1/C(=N/C(=O)COC)S[C@@H]2CS(=O)(=O)C[C@H]21	5206175	TXUSSDAYOXMMEQ-NYGGUTHFSA-N	304.393	-0.084	30	40	DBEB	
CC(C)CN1CCN(C(=O)Cn2cnc(C#N)n2)[C@H](C)C1=O	331126342	BLLJQNIFINHPRN-LLVKDONJSA-N	304.354	-0.135	30	40	DBEB	
CCc1nnc(Sc2c(C#N)c(=O)n(C)c(=O)n2C)n1C	69440478	IZVALNMDBANATC-UHFFFAOYSA-N	306.351	-0.202	30	40	DBEB	
C=CCN1C(=O)N=C(O)/C(=C(\C)NCCN2CCNCC2)C1=O	1256867	BYKKESRJJXNMFE-QXMHVHEDSA-N	321.381	-0.140	30	40	DBEB	
CN1CCN(CC#N)[C@@]2(CCN(C(=O)c3ccc[nH]3)C2)C1=O	96229601	KOGHREWBADUDPF-OAHLLOKOSA-N	301.350	-0.103	30	40	DBEB	
C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3cccc(=O)n3C)C[C@H]21	1565552636	QPCGBBIQNADJMW-CHWSQXEVSA-N	317.345	-0.377	30	40	DBEB	
CC(=O)N1CCN([C@H]2CN(CC(=O)NCC#N)C[C@@H]2C)CC1	76055924	IVHBOVWBRIETCC-JSGCOSHPSA-N	307.398	-0.889	30	40	DBEB	
N#C[C@@H]1CN(C(=O)CCn2nc3ccccn3c2=O)CCO1	78929304	LVHZUKMUEUFCJW-LLVKDONJSA-N	301.306	-0.363	30	40	DBEB	
Cc1cnn(C[C@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)c1	69452081	FMZUXNIHIVLBAS-JTQLQIEISA-N	302.338	-0.039	30	40	DBEB	
NC(=S)N/N=C1/[C@H]2[C@H]3/C(=N/NC(N)=S)[C@H]4[C@H]1[C@H]1C[C@@H]4[C@@H]3[C@H]12	104202370	BUQFJXDNKFHPHB-DAELYPAGSA-N	320.447	-0.248	30	40	DBEB	
CC1(C)O[C@@H](COS(C)(=O)=O)[C@@H](COS(C)(=O)=O)O1	1557139	LIIWJXAZDNSJSP-OCAPTIKFSA-N	318.369	-0.541	30	40	DBEB	
C=CCOC[C@@H](O)Cn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C	4318023	FGIOFFJCMLSHPY-VIFPVBQESA-N	323.353	-0.581	30	40	DBEB	
CN1CCCC/C1=N\CCn1cnc2c1c(=O)n(C)c(=O)n2C	12427906	SPGRDSKEUKBZHT-LFIBNONCSA-N	318.381	-0.052	30	40	DBEB	
CC1(C)O[C@H]2O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](OS(C)(=O)=O)[C@H]2O1	4565763	HJTYWGIYLUKFAH-KVEIKIFDSA-N	323.327	-0.121	30	40	DBEB	
C=C1[C@@H](C(=O)N2CCN(C)CC2)[C@@H]1C(=O)N1CCN(C)CC1	21487196	CIELTRCVOPNZFB-ZIAGYGMSSA-N	306.410	-0.663	30	40	DBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C/C=N/N	5457593	ITQTYDLTBWBIDO-PJQLUOCWSA-N	305.342	-0.642	30	40	DBEB	
CCOC(=O)c1ccccc1NN=C1C(=O)NC(=O)NC1=O	18191798	LGLNNUMPGRNKDC-UHFFFAOYSA-N	304.262	-0.003	30	40	DBEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)NC[C@@H]2CCCO2)c1=O	29750045	MLNNECQVWXTRMH-LBPRGKRZSA-N	318.333	-0.488	30	40	DBEB	
COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)CN2CCOCC2)c1	25248366	MBPKYKDIYRANBR-ZDUSSCGKSA-N	321.333	-0.800	30	40	DBEB	
C=CCNC(=O)C(=O)NCC(=O)NCc1ccnc(OCC)c1	58381098	NDAWRUPGZVTQHS-UHFFFAOYSA-N	320.349	-0.485	30	40	DBEB	
CN1CCN(CC#N)[C@@]2(CCN(C(=O)c3cccn3C)C2)C1=O	96229598	HBGAHPKERPARSQ-MRXNPFEDSA-N	315.377	-0.093	30	40	DBEB	
C/C(=C\C[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@@H]1O[C@@H]12)CO	1772591690	LIKBIUGHUYXDOH-WMIOYXPKSA-N	312.362	-0.107	30	40	DBEB	
CC1O[C@@H](COS(C)(=O)=O)[C@@H](COS(C)(=O)=O)O1	1693827	VLRQMSUKZCBOLC-IEESLHIDSA-N	304.342	-0.931	30	40	DBEB	
CS(=O)(=O)N/N=C1\C=C2C/C(=N\NS(C)(=O)=O)C=C2C1	5518906	PEHODIGFXPMSCF-HWAYABPNSA-N	318.380	-0.543	30	40	DBEB	
NC(=S)N/N=C/[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	408741621	RAZMLGZWIJAZBA-RWNYKPJXSA-N	321.387	-0.131	30	40	DBEB	
Cc1c(CN2CCN(C)CC2)c(O)n(CCO)c(=O)c1C#N	19683169	HGFLUFIOQAPIDO-UHFFFAOYSA-N	306.366	-0.526	30	40	DBEB	
CCN1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101314885	UWVVKSJTBWVKEP-FNAQZLKLSA-N	320.392	-0.032	30	40	DBEB	
CN1CCN(CC#N)[C@]2(CCN(S(=O)(=O)C3CC3)C2)C1=O	96076931	HZBRVZHOIJVESS-ZDUSSCGKSA-N	312.395	-0.779	30	40	DBEB	
N#CCCC1(CCC#N)S(=O)(=O)OCCOS1(=O)=O	73241960	HSZVOGXIKJCWSL-UHFFFAOYSA-N	308.337	-0.003	30	40	DBEB	
CCn1nc2c(cc1=O)CN(CC(=O)N(C)CCC#N)CC2	76064287	KTEKVPTXCOGXOA-UHFFFAOYSA-N	303.366	-0.007	30	40	DBEB	
N#CCc1c(C#N)c(N)nc(N2CCN(CCO)CC2)c1C#N	12538464	BJHWKULRLPFIAD-UHFFFAOYSA-N	311.349	-0.412	30	40	DBEB	
CCN1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101314890	UWVVKSJTBWVKEP-VZWPOLPHSA-N	320.392	-0.032	30	40	DBEB	
SC(=N\CN1CCNCC1)/C(S)=N/CN1CCNCC1	22859747	KLYDKATVWYEPIP-UHFFFAOYSA-N	316.500	-0.632	30	40	DBEB	
O=S1(=O)C[C@@H](O)[C@H](OS(=O)(=O)OCc2ccccc2)C1	217421701	VBZYWHUWKZRMED-GHMZBOCLSA-N	322.360	-0.378	30	40	DBEB	
CCOC(=O)C(=O)/C(=C\N1CC(=O)NC1=S)C(=O)OCC	6205910	QIIGURFPRIVSHT-FNORWQNLSA-N	314.319	-0.718	30	40	DBEB	
CN(CCC#N)C(=O)CN1CCO[C@@H](CNc2cccnn2)C1	78894198	YJBDLCYQJCUUJQ-ZDUSSCGKSA-N	318.381	-0.039	30	40	DBEB	
Cn1c(NCCNc2ccccn2)c(C#N)c(=O)n(C)c1=O	9313844	MWENOZZXMWQHOK-UHFFFAOYSA-N	300.322	-0.125	30	40	DBEB	
CN1CC[C@@H]2[C@H](CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)C1	245339429	SQWOUHORTCAFCS-DGCLKSJQSA-N	317.393	-0.124	30	40	DBEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccccn3)n2C)n(C)c1=O	4334659	CNILSMBTKJEVAF-LZYBPNLTSA-N	313.321	-0.188	30	40	DBEB	
CCOC(=O)C(=O)/C(=C\N1CCNC1=S)C(=O)OCC	6891591	OSSVCVDWTCZQAZ-BQYQJAHWSA-N	300.336	-0.244	30	40	DBEB	
Cc1nnc(N2CCN(S(=O)(=O)N(C)C)CC2)c(C#N)c1C	26713606	JNZUSQCTBHESQA-UHFFFAOYSA-N	324.410	-0.106	30	40	DBEB	
COCCN(CCC#N)S(=O)(=O)N1C[C@H](O)C(C)(C)C1	225712284	DJPGUADBJTXQLH-NSHDSACASA-N	305.400	-0.204	30	40	DBEB	
Cc1cnn(C[C@@H](C)Nc2c(C#N)c(=O)n(C)c(=O)n2C)c1	69452080	FMZUXNIHIVLBAS-SNVBAGLBSA-N	302.338	-0.039	30	40	DBEB	
COc1cc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)ccn1	25510297	GFSDRJDRCOTHHJ-UHFFFAOYSA-N	301.306	-0.029	30	40	DBEB	
CC#CCN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	96424238	QOSVMRWJLMGAHC-UHFFFAOYSA-N	300.428	-0.881	30	40	DBEB	
C#CCN1CCN(c2nccnc2N2CCN(CC#C)CC2)CC1	97379700	HWRKTEZHAFAEPF-UHFFFAOYSA-N	324.432	-0.013	30	40	DBEB	
CC(=O)[C@H](C)[C@H]1[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]1([N+](=O)[O-])CN(C)C2	101315825	ZLXHMHSCTOBUFC-KNDHEWATSA-N	311.294	-0.057	30	40	DBEB	
CC1(C)O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](OS(C)(=O)=O)[C@H]2O1	25629140	HJTYWGIYLUKFAH-SYHAXYEDSA-N	323.327	-0.121	30	40	DBEB	
N#Cc1ccnc(N2CCN(C(=O)c3ccc(=O)[nH]n3)CC2)c1	30936110	VLQBXNLUMFUVEY-UHFFFAOYSA-N	310.317	-0.001	30	40	DBEB	
C=C(C)CNC(=S)NNC1=c2cc([N+](=O)[O-])ccc2=NC1=O	100548305	AIEUHTRAMXFLTG-UHFFFAOYSA-N	319.346	-0.592	30	40	DBEB	
CN1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	9531001	SCHBPAMPXPGECB-NGQDWQTNSA-N	320.392	-0.032	30	40	DBEB	
C=CCN1C(=O)/C(=C\NN2CCN(C)CC2)C(O)=NC1=S	2383376	BEDZYUPNIFFLQD-KTKRTIGZSA-N	309.395	-0.108	30	40	DBEB	
C=CCNC(=O)N1CC[C@H]2CC(=O)N(CC(N)=O)CC[C@H]2C1	15673024	DTYGFLVUMFJJDC-RYUDHWBXSA-N	308.382	-0.072	30	40	DBEB	biogenic,in-vitro
N#CCN(CC#N)C(=O)CCN1CCO[C@@H](Cn2cccn2)C1	69452795	RKIPWOYLRGPJLK-CQSZACIVSA-N	316.365	-0.150	30	40	DBEB	
O=C1CN(CC#CCN2CC(=O)N(C3CC3)C2)CN1C1CC1	284656944	GHCFBCONSRESLC-UHFFFAOYSA-N	302.378	-0.482	30	40	DBEB	
N#Cc1nccnc1N1CCO[C@@H](C(=O)N2CCOCC2)C1	1889108036	IINBCLGLTZBAQB-GFCCVEGCSA-N	303.322	-0.588	30	40	DBEB	
CCCCCCCC(=O)N(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	71788558	SBWGZAXBCCNRTM-QHSBEEBCSA-N	321.414	-0.759	30	40	DBEB	
CN(C)/C=N/c1nc(O)c2ncn([C@@H]3C[C@H](O)[C@H](CO)O3)c2n1	9910994	ZXECVVVXPHBGGX-OLWUWLAXSA-N	322.325	-0.606	30	40	DBEB	
Cn1c(N2CCC[C@H]2Cn2cccn2)c(C#N)c(=O)n(C)c1=O	69622676	JVYBGLAFAQMDKL-NSHDSACASA-N	314.349	-0.179	30	40	DBEB	
CCCCCCCC(=O)N(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	71788556	SBWGZAXBCCNRTM-RJZRQDKASA-N	321.414	-0.759	30	40	DBEB	
Cn1c(NCC(C)(C)N2CCOCC2)c(C#N)c(=O)n(C)c1=O	14159389	CAWYLNTUGGUONL-UHFFFAOYSA-N	321.381	-0.522	30	40	DBEB	
CN1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	9530999	SCHBPAMPXPGECB-HXJAVRHZSA-N	320.392	-0.032	30	40	DBEB	
N/C(=N\OC(=O)c1nnn2c1C(=O)NCC2)c1ccsc1	98212687	NOZQNNDSBUXBGL-UHFFFAOYSA-N	306.307	-0.440	30	40	DBEB	
N/C(=N\[N+](=O)[O-])N/N=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	100921218	OHVSKDOBZYZEGQ-KMKOMSMNSA-N	313.186	-0.362	30	40	DBEB	
COCCN1NC(C(=O)N=C2N=c3ccccc3=N2)=CC=C1O	10026088	LMWSRKHFHSNXPE-UHFFFAOYSA-N	313.317	-0.428	30	40	DBEB	
N#Cc1ccnc(N2CCN(CC(=O)N3CCOCC3)CC2)c1	29443748	YRIGWLVVFJABRP-UHFFFAOYSA-N	315.377	-0.066	30	40	DBEB	
CCOCCN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	69656034	OYHPMHSZSPKPGC-UHFFFAOYSA-N	321.381	-0.886	30	40	DBEB	
C/C=C/C#CC#CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	84603895	QIFYDSMWESCVBZ-FAOXUISGSA-N	310.346	-0.834	30	40	DBEB	biogenic,in-vitro
N#Cc1ccccc1S(=O)(=O)N1CC(N2C(=O)COC2=O)C1	253404561	RDPSACAHUIKTAD-UHFFFAOYSA-N	321.314	-0.090	30	40	DBEB	
COC(=O)[C@@]1(CC(=O)C=C(C)C)NC(=S)NC(=O)[C@@H]1C#N	5601421	NMHCMIHRSMWUIO-ZANVPECISA-N	309.347	-0.032	30	40	DBEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(S(C)(=O)=O)CC1	24508240	YJXKFVQQKXWVSR-CYBMUJFWSA-N	316.427	-0.382	30	40	DBEB	
C[C@H](O)CN1CCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1	69656308	WBXIKXADNSZDTL-ZDUSSCGKSA-N	317.393	-0.086	30	40	DBEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)NC[C@H]2CCCO2)c1=O	29750046	MLNNECQVWXTRMH-GFCCVEGCSA-N	318.333	-0.488	30	40	DBEB	
CNC(=O)NC(=O)[C@H](C)N1CCN(c2cc(C#N)ccn2)CC1	29445127	LGWMXPKNBBNQRU-NSHDSACASA-N	316.365	-0.081	30	40	DBEB	
CN1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101318935	HLSMEBYZNKGJEL-DNRJWKPFSA-N	306.365	-0.422	30	40	DBEB	
CN1C(=O)[C@@H]2CC[C@]3(C[C@H]2C1=O)[C@@H](C#N)C(=O)NC(=O)[C@H]3C#N	100740723	WKZHUGWMKVENMP-ZAYNJUCRSA-N	314.301	-0.676	30	40	DBEB	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCCCC2)[C@H]1O	12529633	HELOVOHLRNBYAG-XGFWRYKXSA-N	311.382	-0.189	30	40	DBEB	biogenic,in-vitro
CC(C)[C@](C)(C#N)NC(=O)Cn1nc(-n2cncn2)ccc1=O	40539771	YAMPTDGKMFULTF-AWEZNQCLSA-N	315.337	-0.122	30	40	DBEB	
CC(=O)[C@H](C)[C@@H]1[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]1([N+](=O)[O-])CN(C)C2	101315821	ZLXHMHSCTOBUFC-KKBFJBPOSA-N	311.294	-0.057	30	40	DBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2nccn2C)c1=O	84331651	DMMNKHTYMKUUCE-UHFFFAOYSA-N	303.322	-0.675	30	40	DBEB	
C=CCNC(=O)[C@H](C)N[C@H]1CCN(S(C)(=O)=O)C[C@H]1C	72300480	BBJVIEMJENDNFU-WOPDTQHZSA-N	303.428	-0.063	30	40	DBEB	
C=CCNC(=O)Cn1c(=O)c2c(OC)c(C)cnc2n(C)c1=O	9571492	LNINMGDMEUMRAR-UHFFFAOYSA-N	318.333	-0.286	30	40	DBEB	
CCCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	59039596	XEPXGZZWVKNRGS-RGCYKPLRSA-N	305.371	-0.737	30	40	DBEB	in-vitro
COCCO[C@@H](C)C(/C=N\NC(N)=S)=N/NC(N)=S	104076768	LSTBLFGRQOSBQF-DOVHDSSISA-N	306.417	-0.954	30	40	DBEB	
CCOC(=O)N1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	13104271	DLSFHONRMHKXHN-UHFFFAOYSA-N	321.337	-0.766	30	40	DBEB	
Cn1c(Oc2cccc(C(N)=O)c2)c(C#N)c(=O)n(C)c1=O	42099355	DFOXUDVFRHKKIZ-UHFFFAOYSA-N	300.274	-0.153	30	40	DBEB	
C=CCN1C(=O)/C(=C(/C)NN2CCN(C)CC2)C(=O)N=C1O	16956515	KXBKQSDMCXTONB-KHPPLWFESA-N	307.354	-0.519	30	40	DBEB	
O=C(CN1C(=O)c2ccccc2C1=O)ON1C(=O)CCC1=O	2556645	NQZZTHXHURDXOR-UHFFFAOYSA-N	302.242	-0.110	30	40	DBEB	
CS(=O)(=O)O[C@@H]1[C@@H](OCc2ccccc2)OC[C@@H](O)[C@@H]1O	4791911	BSDBWPMHEYDILF-VOAKCMCISA-N	318.347	-0.374	30	40	DBEB	
N#C[C@H](O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	4946198	XLSLFPQAPYONPW-HXEBITFNSA-N	309.274	-0.840	30	40	DBEB	
N#Cc1c[nH]nc1NC(=O)C(=O)NCCCN1CCCC1=O	12322415	FGISXCOATFJRMP-UHFFFAOYSA-N	304.310	-0.651	30	40	DBEB	
COc1ccc(S(=O)(=O)N=C2NCN(CCO)CN2)cc1	40387082	LJDANQKNSKSLFK-UHFFFAOYSA-N	314.367	-0.858	30	40	DBEB	
COC(=O)CN(CC(C)C)c1c(C#N)c(=O)n(C)c(=O)n1C	89840115	DQJMQKLOBDIKKS-UHFFFAOYSA-N	308.338	-0.409	30	40	DBEB	
Cn1c(N)c(C(=O)C[N+](C)(C)C2CCCC2)c(=O)n(C)c1=O	24155987	OAUFPBZNRBMEOB-UHFFFAOYSA-O	309.390	-0.132	30	40	DBEB	
CCCn1nnnc1Cn1cc(C(=O)OC)cc(C#N)c1=O	25965057	XNUAZRJGMQEHRE-UHFFFAOYSA-N	302.294	-0.049	30	40	DBEB	
CN(C)/C=N\c1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	104130877	LDLDEZLDBGHBCJ-GFVKSLLWSA-N	321.337	-0.736	30	40	DBEB	
Cc1cc(C)c(CNc2c(C#N)c(=O)n(C)c(=O)n2C)c(=O)[nH]1	72305679	JOWJAEURDCMXGG-UHFFFAOYSA-N	315.333	-0.127	30	40	DBEB	
C=CCN1C(=O)/C(=C/NCCN2CCOCC2)C(=O)NC1=S	19995171	MCEVTDAHQHDVDJ-ZHACJKMWSA-N	324.406	-0.779	30	40	DBEB	
Cn1cc(C#N)c(=O)n(C[C@@H](O)COc2ccccc2F)c1=O	40511822	GPOTZCWQORJSKG-LLVKDONJSA-N	319.292	-0.002	30	40	DBEB	
CN1/C(=N/C(=O)[C@@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@H]21	9047865	BPHUOKYQJRFJFJ-WXAIYVFISA-N	304.393	-0.108	30	40	DBEB	
CC1(C)O[C@H]2O[C@H](CN=[N+]=[N-])[C@H](O)[C@H](OS(C)(=O)=O)[C@H]2O1	25629154	HJTYWGIYLUKFAH-QMGXLNLGSA-N	323.327	-0.121	30	40	DBEB	
CN1C(=O)[C@H]2CC[C@]3(C[C@@H]2C1=O)[C@@H](C#N)C(=O)NC(=O)[C@H]3C#N	100740718	WKZHUGWMKVENMP-QMMRTUSYSA-N	314.301	-0.676	30	40	DBEB	
Cn1c(NCCCN2CCCC2=O)c(C#N)c(=O)n(C)c1=O	12895089	XXAALVJZJAWBMR-UHFFFAOYSA-N	305.338	-0.620	30	40	DBEB	
CN1CCCN(C)CCNC(=O)C(CCCC#N)C(=O)NCC1	68604517	TVJAHHPFWLXNHL-UHFFFAOYSA-N	323.441	-0.204	30	40	DBEB	
N#Cc1nccnc1O[C@H]1CCN(C(=O)N2CCNC2=O)C1	225804211	JUSLWWIKBQDJBH-VIFPVBQESA-N	302.294	-0.053	30	40	DBEB	
N#Cc1ccnc(N2CCN(CC(=O)N3CCNC3=O)CC2)c1	29445690	FZBBKYNDMLKZOD-UHFFFAOYSA-N	314.349	-0.373	30	40	DBEB	
C/C(=C\C[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@@H]1O[C@H]12)CO	1772591689	LIKBIUGHUYXDOH-UMYLDHGZSA-N	312.362	-0.107	30	40	DBEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCO[C@@H](C)C2)c1=O	22284760	VMAYSQNRKXBPRD-JTQLQIEISA-N	306.322	-0.851	30	40	DBEB	
Cn1c(N2CCC[C@H]2Cn2cncn2)c(C#N)c(=O)n(C)c1=O	69601785	XMSAKRNFRVZMQA-JTQLQIEISA-N	315.337	-0.784	30	40	DBEB	
C=CCNC(=O)[C@H](C)N[C@@H]1CCN(S(C)(=O)=O)C[C@@H]1C	106918482	BBJVIEMJENDNFU-SDDRHHMPSA-N	303.428	-0.063	30	40	DBEB	
C=C(C)Cn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C	850233	BVRVBRFPYSYEPC-UHFFFAOYSA-N	309.351	-0.423	30	40	DBEB	
C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CS(C)(=O)=O	96065769	QKLOOHRAIOJGBO-DMDPSCGWSA-N	303.380	-0.008	30	40	DBEB	
CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)[nH]c(=O)n2C	230465113	ZJOXRIAUUWDXDW-SNVBAGLBSA-N	316.365	-0.626	30	40	DBEB	
N#Cc1ccc(CS(=O)(=O)NCC(=O)NCC(=O)O)cc1	35098321	FJADPWTXLYSIFK-UHFFFAOYSA-N	311.319	-0.822	30	40	DBEB	in-vitro
C=CCn1c(SCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C	287489	WIMSLWJYNKMLIP-UHFFFAOYSA-N	310.335	-0.204	30	40	DBEB	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCOCC2(C)C)C1=O	69326183	HTFCJDDGOOGSQY-UHFFFAOYSA-N	309.322	-0.399	30	40	DBEB	
COc1ccc([C@]2(O)NC(=O)c3c2c(C#N)c(N)[nH]c3=O)cc1	35326399	WNFJEGOEZWFCKM-OAHLLOKOSA-N	312.285	-0.226	30	40	DBEB	
CC(=O)NCCNC(=O)N1CCN(c2cc(C#N)ccn2)CC1	43140481	HVRXOOZUGZXEAA-UHFFFAOYSA-N	316.365	-0.079	30	40	DBEB	
Cc1cc(C)n(C2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)C2)n1	71880209	WGFKWJOCZGPNGM-UHFFFAOYSA-N	314.349	-0.170	30	40	DBEB	
CN1/C(=N\C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101318952	SCHBPAMPXPGECB-VZWPOLPHSA-N	320.392	-0.032	30	40	DBEB	
CN(CC(=O)NC(C)(C)C)c1c(C#N)c(=O)n(C)c(=O)n1C	14267968	ZZZGXLYXKYOASY-UHFFFAOYSA-N	307.354	-0.693	30	40	DBEB	
C#CCNC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O	8067399	HUPSNESHJKJJHH-UHFFFAOYSA-N	300.270	-0.425	30	40	DBEB	
COC(=O)O[C@@H]1C[C@H]2/C(=N/N)[C@H](OC(=O)OC)C[C@H]2/C1=N/N	39948015	KOWSWEFIHGLDCV-XXEUBNQMSA-N	314.298	-0.041	30	40	DBEB	
CC(=N\Nc1nnc(C)n1N)/C(C)=N/Nc1nnc(C)n1N	101160703	QTZXAXRJVQXDLH-ACFHMISVSA-N	306.338	-0.810	30	40	DBEB	
N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@@H]2CCC(=O)N2)C1	225797793	FNRWQCJXXRGWAJ-ZJUUUORDSA-N	301.306	-0.393	30	40	DBEB	
Cc1ncc2c(n1)CN(c1c(C#N)c(=O)n(C)c(=O)n1C)CC2	71859452	ADFOMKUXHUIBAM-UHFFFAOYSA-N	312.333	-0.383	30	40	DBEB	
COCCN(CCC#N)S(=O)(=O)N1C[C@@H]2CN(C)C[C@@H]2C1	225712198	LPMAGEUFZSNFLR-BETUJISGSA-N	316.427	-0.413	30	40	DBEB	
N#C[C@@H](O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	4946199	XLSLFPQAPYONPW-FAYOYTTGSA-N	309.274	-0.840	30	40	DBEB	
COC(=O)c1ccc2c(=O)n(NC(=O)CC#N)c(=O)[nH]c2c1	72265053	PVJTTZBRPGOEOB-UHFFFAOYSA-N	302.246	-0.540	30	40	DBEB	
C=CCN1C(=O)NC(=O)/C(=C(/C)NCCN2CCOCC2)C1=O	531699	HNQYUZRZZMHSBG-VAWYXSNFSA-N	322.365	-0.553	30	40	DBEB	
CN(CC(=O)NCC(=O)Nc1cn[nH]c1)c1ccc(C#N)cn1	71853801	LCAYZZOTGORQTJ-UHFFFAOYSA-N	313.321	-0.133	30	40	DBEB	
CC(C)(O)[C@H]1[C@@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@@]34C(=O)O[C@@H]2[C@@]14C	100219732	RYEFFICCPKWYML-DJUHHHKZSA-N	310.302	-0.867	30	40	DBEB	
COC(=O)C(=O)[C@@H](C(=O)C=C(C)C)C1=Nc2nnc(N)n2C1=O	104247181	DFWXBZCNQLNNAR-ZETCQYMHSA-N	319.277	-0.520	30	40	DBEB	
Cc1cc(C(=O)N2CC[C@]3(C2)C(=O)N(C)CCN3CC#N)[nH]n1	96076936	RJKIGYKAOFVAHW-HNNXBMFYSA-N	316.365	-0.400	30	40	DBEB	
C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3cc(C(C)=O)[nH]n3)C[C@H]21	1565549529	YYJPYZBTLHMHJX-CHWSQXEVSA-N	318.333	-0.150	30	40	DBEB	
CO[C@H](COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O	2014830	SHHKQEUPHAENFK-SECBINFHSA-N	321.333	-0.592	30	40	DBEB	in-man
Cc1ccc(S(=O)(=O)/N=C(\O)N[C@H](CO)C(=O)O)cc1	31901234	YJOYEIRYJDOKCG-SECBINFHSA-N	302.308	-0.367	30	40	DBEB	
Cn1cnc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c21	6173785	VNOMDGULZKFNHM-UHFFFAOYSA-N	322.302	-0.759	30	40	DBEB	
CN1C[C@@H](COS(C)(=O)=O)[C@@H](COS(C)(=O)=O)C1	80631555	JEANYWWBJSDKHQ-DTORHVGOSA-N	301.386	-0.883	30	40	DBEB	
CCOC(=O)C(=O)/C(=C/N1CCNC1=S)C(=O)OCC	1637452	OSSVCVDWTCZQAZ-FPLPWBNLSA-N	300.336	-0.244	30	40	DBEB	
Cc1ccc2[nH]c(O)c(/C=N/C(CO)(CO)CO)c(=O)c2c1	9703574	GWWQMCDVVFOEEW-FZSIALSZSA-N	306.318	-0.323	30	40	DBEB	
C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)CS(C)(=O)=O)CCO2	106684419	PNQDMJPVJHCXJF-WZRBSPASSA-N	303.380	-0.008	30	40	DBEB	
C=CCNC(=S)NN[C@](O)(C(=O)OCC)C(F)(F)F	4207832	FUDJVCNTLZUPLO-QMMMGPOBSA-N	301.290	-0.045	30	40	DBEB	
C=CCN1CCN(C)C(=O)[C@]12CCN(S(=O)(=O)C1CC1)C2	96076910	ZMVYQRQKXHIPFA-CQSZACIVSA-N	313.423	-0.117	30	40	DBEB	
COc1ccc(/C=N/CCN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	5675674	UEBBJZIYEFEEKJ-RNRBBCFGSA-N	312.391	-0.138	30	40	DBEB	
CCn1cc(C#N)c(=O)n(Cc2nnnn2-c2ccccc2)c1=O	10888341	WFWUWYGFLBUIDT-UHFFFAOYSA-N	323.316	-0.074	30	40	DBEB	
O=C1NOC[C@@H]1/N=C\c1ccc(/C=N/[C@@H]2CONC2=O)cc1	255991745	ODKYYBOHSVLGNU-RFSXXHDTSA-N	302.290	-0.616	30	40	DBEB	
CS(=O)(=O)O[C@@H]1[C@H]2[C@@H]3[C@H]4[C@@H]5[C@@H]([C@@H]2[C@@H]5[C@@H]14)[C@H]3OS(C)(=O)=O	104282133	OICMQCCWZISBGR-PMKMTDQISA-N	320.388	-0.326	30	40	DBEB	
O=C1N=C(O)/C(=N\Nc2cccc(S(=O)(=O)O)c2)C(=O)N1	18191801	ISSTUQUWIDJNOW-UHFFFAOYSA-N	312.263	-0.093	30	40	DBEB	
N#Cc1c[nH]nc1NC(=O)C(=O)N[C@@H](CO)Cc1ccccc1	36579906	VSGPEBGRECRGHK-GFCCVEGCSA-N	313.317	-0.060	30	40	DBEB	
COCCO[C@@H](C)C(/C=N/NC(N)=S)=N/NC(N)=S	18154262	LSTBLFGRQOSBQF-PCTYSGRHSA-N	306.417	-0.954	30	40	DBEB	
C=CCNC(=O)C(=O)NCC(=O)NCCc1ccc(O)cc1	58228570	CNEDVTVKWHBHPE-UHFFFAOYSA-N	305.334	-0.531	30	40	DBEB	
Cn1c(N[C@@H]2CCN3CCCC[C@H]23)c(C#N)c(=O)n(C)c1=O	44943961	IIRQVOYTXNPKFJ-VXGBXAGGSA-N	303.366	-0.006	30	40	DBEB	
CNC(=O)c1c(O)n(/N=C/c2ccc([N+](=O)[O-])cc2)n[n+]1C	33431745	ZAGJXSWDZJIRRI-VGOFMYFVSA-O	305.274	-0.437	30	40	DBEB	
CS(=O)(=O)NC[C@H]1CO[C@@H]2CN(c3cnc(C#N)nc3)C[C@H]12	306127934	GLAQVPSPLWXDAW-MVWJERBFSA-N	323.378	-0.651	30	40	DBEB	
Cn1c(NCCCOC[C@@H]2CCCO2)c(C#N)c(=O)n(C)c1=O	9388881	FBSXATFBZVVSPZ-NSHDSACASA-N	322.365	-0.047	30	40	DBEB	
COc1ccc(/C=N/CCN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	5675672	UEBBJZIYEFEEKJ-IJEKBPOVSA-N	312.391	-0.138	30	40	DBEB	
NC1=C([N+](=O)[O-])/C(=N/Nc2ncnc(N)c2[N+](=O)[O-])CC=N1	27795827	LVBGYFRHALPJBC-SYZQJQIISA-N	307.230	-0.386	30	40	DBEB	
N#Cc1ncn(Cn2nnc3c(cnn3-c3ccccc3)c2=O)n1	96466595	OYCYKJQNJWCRLG-UHFFFAOYSA-N	319.288	-0.054	30	40	DBEB	
COc1ccc([C@@]2(O)NC(=O)c3c2c(C#N)c(N)[nH]c3=O)cc1	35326395	WNFJEGOEZWFCKM-HNNXBMFYSA-N	312.285	-0.226	30	40	DBEB	
CN1[C@H]2CC[C@H]1CN(c1c(C#N)c(=O)n(C)c(=O)n1C)CC2	101394057	ZFJGPMQTMKAXEJ-QWRGUYRKSA-N	303.366	-0.371	30	40	DBEB	
C[C@@H]1CN(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)CCO1	31458440	KLHUXKSKXDSWEM-SNVBAGLBSA-N	318.333	-0.536	30	40	DBEB	
Nc1nnnn1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	16384279	KIQPPGFCWLYMFW-RIYZIHGNSA-N	318.297	-0.118	30	40	DBEB	
Cn1nc2c(cc1=O)CN(CC(=O)N[C@@](C)(C#N)C1CC1)CC2	72302459	DANRBJWYLVHSFA-INIZCTEOSA-N	315.377	-0.053	30	40	DBEB	
N#Cc1nccnc1O[C@H]1CCN(C(=O)[C@@H]2CCC(=O)N2)C1	225797810	FNRWQCJXXRGWAJ-UWVGGRQHSA-N	301.306	-0.393	30	40	DBEB	
COc1ncccc1CNc1c(C#N)c(=O)n(C)c(=O)n1C	44908369	VEYUPVDTCOSMJQ-UHFFFAOYSA-N	301.306	-0.029	30	40	DBEB	
COCCn1c(N)c(C(=O)c2cccc(C#N)c2)c(=O)[nH]c1=O	58196754	XZEKHVDDANFNSO-UHFFFAOYSA-N	314.301	-0.132	30	40	DBEB	
N#Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(S)c12	17428545	WRXVRCULZORFRM-CIPNSKCISA-N	308.319	-0.797	30	40	DBEB	
N#Cc1nccnc1O[C@H]1CCN(C(=O)c2ccc(=O)[nH]n2)C1	225798353	PIDMNVIIWLLNMC-VIFPVBQESA-N	312.289	-0.275	30	40	DBEB	
CS(=O)(=O)N/N=C1\C=C2C/C(=N/NS(C)(=O)=O)C=C2C1	16940685	PEHODIGFXPMSCF-IXIPZQGVSA-N	318.380	-0.543	30	40	DBEB	
CCCn1nnnc1Cn1c(=O)c(C#N)cn(C2CC2)c1=O	31458193	VAGQOTQCQSTIEK-UHFFFAOYSA-N	301.310	-0.339	30	40	DBEB	
Cn1c(=O)c2c(nc(N/N=C\c3ccccn3)n2C)n(C)c1=O	10003364	CNILSMBTKJEVAF-PXNMLYILSA-N	313.321	-0.188	30	40	DBEB	
CCN1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101314886	UWVVKSJTBWVKEP-GDKMXWTHSA-N	320.392	-0.032	30	40	DBEB	
CCCCn1nnnc1Cn1c(=O)c(C#N)cn(CC)c1=O	21593235	YQQAIAZHGLSCGI-UHFFFAOYSA-N	303.326	-0.264	30	40	DBEB	
C=CCn1c(=O)/c(=C\c2ccccn2)s/c1=C(\C#N)C(N)=O	33630064	YIJBKYWNJAXWDW-HRVWGNOLSA-N	312.354	-0.521	30	40	DBEB	
CN1CC[C@@H]2[C@@H](CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)C1	195542270	SQWOUHORTCAFCS-WCQYABFASA-N	317.393	-0.124	30	40	DBEB	
O=C1NOC[C@H]1/N=C/c1ccc(/C=N/[C@@H]2CONC2=O)cc1	5785445	ODKYYBOHSVLGNU-OPNURDJNSA-N	302.290	-0.616	30	40	DBEB	world
Cn1c(Nc2ccc3[nH]c(=O)[nH]c3c2)c(C#N)c(=O)n(C)c1=O	12608316	XHCDLHBHBZMZNQ-UHFFFAOYSA-N	312.289	-0.131	30	40	DBEB	
CCCCCCCCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	104324668	KJSIEYQOCLMSDF-SYQHCUMBSA-N	321.414	-0.711	30	40	DBEB	
CN(CCCOS(C)(=O)=O)CCCOS(C)(=O)=O	1751795	YODYTTBZSKJAKD-UHFFFAOYSA-N	303.402	-0.349	30	40	DBEB	
O=C1NC(=O)C(=NNc2cc(C(=O)O)cc(C(=O)O)c2)C(=O)N1	3248787	INLUUFXUIKAHAS-UHFFFAOYSA-N	320.217	-0.783	30	40	DBEB	
N#CCC[C@H](C#N)CN1CCN(CC(=O)N2CCOCC2)CC1	22933925	GPYOCCVGLUKJSZ-OAHLLOKOSA-N	319.409	-0.094	30	40	DBEB	
C#CCNC(=O)CN1CCN(CC(=O)N2CCCC[C@H]2C)CC1	29679830	UHGOJZDMULCURA-OAHLLOKOSA-N	320.437	-0.246	30	40	DBEB	
N#Cc1c(N)nc2c(c1N)CC(=O)N2[C@H]1CCS(=O)(=O)C1	23409122	ADDDGBOCLMWPGO-LURJTMIESA-N	307.335	-0.806	30	40	DBEB	
N#Cc1nccnc1O[C@@H]1CCN(C(=O)N2CCNC2=O)C1	225804193	JUSLWWIKBQDJBH-SECBINFHSA-N	302.294	-0.053	30	40	DBEB	
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccccn1	19735296	JIEMSNFPBNTNMB-ZDUSSCGKSA-N	305.334	-0.052	30	40	DBEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCO[C@H](C)C2)c1=O	22284762	VMAYSQNRKXBPRD-SNVBAGLBSA-N	306.322	-0.851	30	40	DBEB	
C#CCNC(=O)CNC(=O)[C@@H]1CSCN1C(=O)C1CCCC1	69845503	SASQIHIDHMCOBW-LBPRGKRZSA-N	323.418	-0.056	30	40	DBEB	
N#Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(S)c12	5004671	WRXVRCULZORFRM-YWZCALJYSA-N	308.319	-0.797	30	40	DBEB	
CN1CCCN(CC#N)CCN(CC(N)=O)CCCN(C)CC1	68604851	VNNJFKHPLZTCKY-UHFFFAOYSA-N	324.473	-0.743	30	40	DBEB	
N#CCCNC(=O)COC(=O)c1cccc(-n2cnnn2)c1	12817811	ZEXRRGJXGPVCNG-UHFFFAOYSA-N	300.278	-0.151	30	40	DBEB	
CN1C(=O)[C@H]2CC[C@]3(C[C@H]2C1=O)[C@@H](C#N)C(=O)NC(=O)[C@H]3C#N	100740720	WKZHUGWMKVENMP-HGUDBCCMSA-N	314.301	-0.676	30	40	DBEB	
O=P(/C(=N/CCO)NO)(N1CCOCC1)N1CCOCC1	15979083	ICYMGKZWCWNVHJ-UHFFFAOYSA-N	322.302	-0.829	30	40	DBEB	
C#CCNS(=O)(=O)c1cccc(C(=O)NCCNC(C)=O)c1	22759356	OCDRSLFXEWBURL-UHFFFAOYSA-N	323.374	-0.536	30	40	DBEB	
C=CCNC(=O)[C@H](C)N[C@H]1CCN(S(C)(=O)=O)C[C@@H]1C	72300481	BBJVIEMJENDNFU-SRVKXCTJSA-N	303.428	-0.063	30	40	DBEB	
N#CCn1nc([N+](=O)[O-])nc1-c1nc([N+](=O)[O-])nn1CC#N	95116230	FINQAOPAPJXZTB-UHFFFAOYSA-N	304.186	-0.600	30	40	DBEB	
C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)CS(C)(=O)=O)CCO2	107720897	PNQDMJPVJHCXJF-NQBHXWOUSA-N	303.380	-0.008	30	40	DBEB	
C=CCN1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CCO2	1565546721	IYDISBPSWBTINP-WBTNSWJXSA-N	322.405	-0.005	30	40	DBEB	
C=CCSc1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)[nH]nc12	5423660	AVANJXLHYHZOTG-FRWDVGBBSA-N	324.362	-0.215	30	40	DBEB	
O=C(O)CCC(O)=C1S(=O)(=O)OCCOS1(=O)=O	100133568	NTIJLEYEJKRHEJ-UHFFFAOYSA-N	302.282	-0.715	30	40	DBEB	in-vitro
COc1ccc2c(c1)[n+]([O-])c(/C(C)=N/NC(N)=S)c(C)[n+]2[O-]	3954661	QRXWALSILNDHMU-VIZOYTHASA-N	321.362	-0.019	30	40	DBEB	in-vitro
C=CCn1c(C)cn2c3c(=O)n(CC(=O)O)c(=O)n(C)c3nc12	13733353	KPTWAQQHBFBFND-UHFFFAOYSA-N	317.305	-0.272	30	40	DBEB	
O=C(ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)c1ccc(O)cc1	2565924	APPNDWOFCCYTSK-QMMMGPOBSA-N	315.259	-0.521	30	40	DBEB	in-vitro
C/C(NCCO)=C1/C(=O)C(=O)N(CCO)[C@@H]1c1ccccc1	100095626	ZAKZPXIJNAIZBJ-YBEMTRGBSA-N	304.346	-0.013	30	40	DBEB	
C=CCN1C(=O)/C(=C\NCCN2CCOCC2)C(=O)N=C1S	103107167	MCEVTDAHQHDVDJ-KHPPLWFESA-N	324.406	-0.367	30	40	DBEB	
CCn1cc(C#N)c(=O)n(C[C@@H](O)CN2CCC(C)CC2)c1=O	71825107	AYBKKUSCMNNNFP-AWEZNQCLSA-N	320.393	-0.006	30	40	DBEB	
C=CCN1C(=O)/C(=C/NN2CCN(C)CC2)C(O)=NC1=S	20328794	BEDZYUPNIFFLQD-MDZDMXLPSA-N	309.395	-0.108	30	40	DBEB	
C=C(C)CN1CCN(C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)CC1	61721256	NSJSPBOKFGLIFU-CYBMUJFWSA-N	324.425	-0.129	30	40	DBEB	
CNC(=O)NC(=O)CN1CCN(c2cc(C#N)ccn2)CC1	89391575	PEASDDQDOSABQH-UHFFFAOYSA-N	302.338	-0.469	30	40	DBEB	
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccccn1	18156445	JIEMSNFPBNTNMB-CYBMUJFWSA-N	305.334	-0.052	30	40	DBEB	
C#CCNC(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1	50552427	URRINDQPHKWDHM-UHFFFAOYSA-N	324.406	-0.121	30	40	DBEB	
Cn1c(N)c(C(=O)COc2ccc(C#N)cc2)c(=O)n(C)c1=O	3258705	AUIPUGBKGXGNTC-UHFFFAOYSA-N	314.301	-0.200	30	40	DBEB	
C#CCOCCOCCOCCOCCN1C(=O)C=CC1=O	205372234	HNIXCHONNFMINC-UHFFFAOYSA-N	311.334	-0.389	30	40	DBEB	
C[C@H](NC(=O)NCCCc1n[nH]c(N)c1C#N)c1nncn1C	46963747	XRWQGYLCJFKLEG-QMMMGPOBSA-N	317.357	-0.015	30	40	DBEB	
C=CCNC(=O)Cn1nnc2cc3c(cc2c1=O)OCCO3	32647372	CVYBDBKBAZHHIR-UHFFFAOYSA-N	302.290	-0.135	30	40	DBEB	
Cn1c(=O)[nH]c(=O)c2c1ncn2CCC/N=C1/CCCCN1	4094840	BERGQPNCUGUITG-UHFFFAOYSA-N	304.354	-0.015	30	40	DBEB	
COc1cc([C@@H](NN=C(N)N)[P@@H](=O)O)cc(OC)c1OC	4280613	NCDGIKGWTVUBED-JTQLQIEISA-N	318.270	-0.044	30	40	DBEB	
CS(=O)(=O)NCCN1CCN(c2cc(C#N)ccn2)CC1	69772304	KOKBNIGWDUTWCJ-UHFFFAOYSA-N	309.395	-0.376	30	40	DBEB	
CCOC(=O)[C@H](C#N)/N=N/c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1	104365321	HGMWTVYWFUZTTA-ZKPKCDEPSA-N	319.281	-0.501	30	40	DBEB	
N#Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(S)c12	5004672	WRXVRCULZORFRM-YLJFRXORSA-N	308.319	-0.797	30	40	DBEB	
C=CCn1c(Sc2nncn2C)nc2c1c(=O)[nH]c(=O)n2C	537621	PIRJENZDPZKHDK-UHFFFAOYSA-N	319.350	-0.111	30	40	DBEB	
C=CCNC(=O)CN1CCCN(S(=O)(=O)C2CC2)CC1	374831407	YWYFLTAERFAXSH-UHFFFAOYSA-N	301.412	-0.212	30	40	DBEB	
C=C(C)Cn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C	79575	GTSHSSIJAUIEBY-UHFFFAOYSA-N	306.370	-0.027	30	40	DBEB	
CCOC(=O)CNc1nc(OCC#N)nc(N2CCOCC2)n1	3623774	UJKJHBWOKPLHQU-UHFFFAOYSA-N	322.325	-0.414	30	40	DBEB	
CN1/C(=N/C(=O)[C@@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@H]21	9047870	BPHUOKYQJRFJFJ-IRJNTGNQSA-N	304.393	-0.108	30	40	DBEB	
C=CCNC(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1OC(=O)NCC=C	16661249	ROTYPJRUNVXTAP-AOOOYVTPSA-N	318.351	-0.024	30	40	DBEB	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C#N)OC(C)=O	3137840	YHTPKBYAZJOQCI-YNEHKIRRSA-N	315.278	-0.132	30	40	DBEB	
COc1ccc(/C=N/CCN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	5675679	UEBBJZIYEFEEKJ-WNMQVZLMSA-N	312.391	-0.138	30	40	DBEB	
N#Cc1ncn(CC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)n1	14144480	YUBCIGFOIGKOKY-LLVKDONJSA-N	312.289	-0.571	30	40	DBEB	
C=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	3898176	WTYYPLSFICPDGL-ZLGIUQBVSA-N	307.310	-0.964	30	40	DBEB	
Cn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2C)n(C)c1=O	4812059	LHVBNPGRCJJACQ-LZYBPNLTSA-N	313.321	-0.188	30	40	DBEB	
C[C@H](NC(N)=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1	43484099	RTLJIFMGCKZZOH-JTQLQIEISA-N	302.338	-0.341	30	40	DBEB	
C=CCOC[C@H](O)Cn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C	4318025	FGIOFFJCMLSHPY-SECBINFHSA-N	323.353	-0.581	30	40	DBEB	
O=C1NOC[C@@H]1/N=C/c1ccc(/C=N/[C@H]2CONC2=O)cc1	30691445	ODKYYBOHSVLGNU-AESBOGCRSA-N	302.290	-0.616	30	40	DBEB	world
CO[C@@H](COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O	1721435	SHHKQEUPHAENFK-VIFPVBQESA-N	321.333	-0.592	30	40	DBEB	in-man
O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)C=CC1=O	136079827	YDSPFAJTGPXPHQ-UHFFFAOYSA-N	306.274	-0.145	30	40	DBEB	
C=CCO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	79682059	DUQRPQVBZQQZPL-ISCDUZKHSA-N	307.310	-0.770	30	40	DBEB	
N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2c[nH]c(=O)[nH]2)C1	225801471	QCUZBSAICNMRRG-MRVPVSSYSA-N	300.278	-0.342	30	40	DBEB	
C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3cc(OC)no3)C[C@H]21	1565548199	ZLURBKKSHKRXHX-MWLCHTKSSA-N	307.306	-0.079	30	40	DBEB	
CN(CCC#N)C(=O)CN1CCO[C@H](CNc2cccnn2)C1	78894195	YJBDLCYQJCUUJQ-CYBMUJFWSA-N	318.381	-0.039	30	40	DBEB	
CC(=O)N1CCN([C@@H]2CN(CC(=O)NCC#N)C[C@H]2C)CC1	107058371	IVHBOVWBRIETCC-TZMCWYRMSA-N	307.398	-0.889	30	40	DBEB	
C[n+]1cc(C(=O)NCC[N+]2(C)CCOCC2)ccc1/C=N/O	306990	ZITUEDYNASUNOX-UHFFFAOYSA-P	308.382	-0.474	30	40	DBEB	
N#Cc1ccc(CN2CCN(C(=O)CNC(N)=O)CC2)cc1	23624028	LFONWRDQMCGWOE-UHFFFAOYSA-N	301.350	-0.129	30	40	DBEB	
CNS(=O)(=O)c1ccc(C/N=C(/N)N2CCOCC2)cc1	75127886	CPLKBWGUFZXQAX-UHFFFAOYSA-N	312.395	-0.258	30	40	DBEB	
COC(=O)C[C@@H]1S/C(=N\c2nc[nH]c2C(N)=O)N(C)C1=O	4817904	YHMLSEKVRCJJDS-ITMWLGFASA-N	311.323	-0.367	30	40	DBEB	
CN(C(=O)N1CCOCC1)C1CN(c2nccnc2C#N)C1	1776007955	OXTOJNXFZYMWPI-UHFFFAOYSA-N	302.338	-0.079	30	40	DBEB	
Cc1nc2n(n1)C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)CC2	69655929	TXBVXUHKKGQSHJ-VIFPVBQESA-N	315.337	-0.718	30	40	DBEB	
COc1ccc(S(=O)(=O)N/N=C/c2cc(=O)[nH]c(O)n2)cc1	1585241	FPBPDPBMNFXAFD-NTUHNPAUSA-N	324.318	-0.204	30	40	DBEB	
Cn1cc(C#N)c(=O)n(C[C@H](O)COCc2ccccc2)c1=O	40511819	GWYBMVBMTLSCMM-AWEZNQCLSA-N	315.329	-0.004	30	40	DBEB	
C[C@@H](NC(N)=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1	43484100	RTLJIFMGCKZZOH-SNVBAGLBSA-N	302.338	-0.341	30	40	DBEB	
CCn1cc(C#N)c(=O)n(CCN2C(=O)NC(C)(C)C2=O)c1=O	28015905	BFFDAUWVKVNDOJ-UHFFFAOYSA-N	319.321	-0.768	30	40	DBEB	
CC[C@H]1CN(C(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)CCO1	71830875	ZKOYEHKCVMUXFM-LBPRGKRZSA-N	320.349	-0.461	30	40	DBEB	
C=CCN1C(=O)NC(=O)/C(=C\NCCN2CCOCC2)C1=O	20023611	CTVRLIFYYQKYLB-ZHACJKMWSA-N	308.338	-0.944	30	40	DBEB	
Cn1c(NCCC(=O)N2CCCC2)c(C#N)c(=O)n(C)c1=O	44893336	YIQSIHOBVCLGRZ-UHFFFAOYSA-N	305.338	-0.620	30	40	DBEB	
Cn1cc(C(=O)NCC#CCOc2ccccc2C(N)=O)nn1	90743877	AJYRCPVDOPVAQJ-UHFFFAOYSA-N	313.317	-0.274	30	40	DBEB	
Cn1cc(C#N)c(=O)n(C[C@H](O)COc2ccccc2F)c1=O	40511821	GPOTZCWQORJSKG-NSHDSACASA-N	319.292	-0.002	30	40	DBEB	
Cn1c(N2CCC(CC(N)=O)CC2)c(C#N)c(=O)n(C)c1=O	52391525	KXSLXMVYLNORMN-UHFFFAOYSA-N	305.338	-0.953	30	40	DBEB	
NC(=S)N/N=C1/[C@@H]2[C@H]3/C(=N/NC(N)=S)[C@H]4[C@@H]1[C@@H]1C[C@H]4[C@@H]3[C@@H]21	257346402	BUQFJXDNKFHPHB-SDVMMLIISA-N	320.447	-0.248	30	40	DBEB	
N#Cc1ccnc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)n1	1888853442	ALWKVQZQJPMIGV-GFCCVEGCSA-N	303.322	-0.588	30	40	DBEB	
CS(=O)(=O)O[C@@H]1[C@H]2[C@@H]3[C@@H]4[C@H]1[C@H]1[C@H]2[C@H]([C@H]3OS(C)(=O)=O)[C@@H]41	104282124	OICMQCCWZISBGR-AOXVZKODSA-N	320.388	-0.326	30	40	DBEB	
CCCn1nnnc1Cn1c(=O)c(C#N)c2n(c1=O)CCC2	7018690	WKUIMLGAEHKSQU-UHFFFAOYSA-N	301.310	-0.727	30	40	DBEB	
CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@H](O)[C@@H]2O	1772591039	BVFJADKMJGVGKG-UUDMHTPMSA-N	314.378	-0.125	30	40	DBEB	
Cc1c(CN2CCOCC2)c(O)n(CCCO)c(=O)c1C#N	6796120	JLDCYYYLTRIWDC-UHFFFAOYSA-N	307.350	-0.051	30	40	DBEB	
CN1CCN(CC#N)[C@@]2(CCN(S(=O)(=O)C3CC3)C2)C1=O	96076932	HZBRVZHOIJVESS-CYBMUJFWSA-N	312.395	-0.779	30	40	DBEB	
CC(=O)C(C(C)=O)=C(N)c1nc(C)c(C(C)=O)c(C(N)=O)n1	104231325	ZDRKULRZBIZTGJ-UHFFFAOYSA-N	304.306	-0.066	30	40	DBEB	
CNC(=O)NC(=O)CN1CCCN(c2ncccc2C#N)CC1	58442063	DXUJFMGUKWLJJA-UHFFFAOYSA-N	316.365	-0.079	30	40	DBEB	
CN1/C(=N/C(=O)[C@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@@H]21	105360389	BPHUOKYQJRFJFJ-PVWHBNJNSA-N	304.393	-0.108	30	40	DBEB	
CN(C)/C=N/c1nc(O)c2ncn([C@@H]3C[C@H](O)[C@@H](CO)O3)c2n1	11866648	ZXECVVVXPHBGGX-ZWZZQVFMSA-N	322.325	-0.606	30	40	DBEB	
C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)Cn1cccn1	44976394	OBRBAVOFCFLTKF-SNVBAGLBSA-N	302.338	-0.100	30	40	DBEB	
O=S1(=O)C[C@@H](O)[C@@H](OS(=O)(=O)OCc2ccccc2)C1	217421534	VBZYWHUWKZRMED-MNOVXSKESA-N	322.360	-0.378	30	40	DBEB	
COc1ccc(/C=N/CCN[C@H]2CS(=O)(=O)C[C@H]2O)cc1	5675680	UEBBJZIYEFEEKJ-ADFWIADRSA-N	312.391	-0.138	30	40	DBEB	
C=CCNC(=O)CN1CCN(c2ncnc3c2cnn3C)CC1	14279792	IZAFUXFVHCEFOI-UHFFFAOYSA-N	315.381	-0.213	30	40	DBEB	
N#Cc1c[nH]nc1NC(=O)C(=O)NCCCN1CCOCC1	20676600	WCEQXEJUGQKEPV-UHFFFAOYSA-N	306.326	-0.942	30	40	DBEB	
COCCN1CC[C@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)C1	71841032	FUFCYYLBQINEOU-LLVKDONJSA-N	321.381	-0.664	30	40	DBEB	
C=CCOC[C@@H](O)Cn1c(NC)nc2c1c(=O)[nH]c(=O)n2C	4911529	XNXRRBHPHFWXRW-QMMMGPOBSA-N	309.326	-0.972	30	40	DBEB	
C=C(C)CN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	51768161	ZOSBRVLDWOZNIX-UHFFFAOYSA-N	302.444	-0.328	30	40	DBEB	
C=CCN1CCN(C)C2(CCN(S(C)(=O)=O)CC2)C1=O	96050072	GZPUVPLFXBHPDR-UHFFFAOYSA-N	301.412	-0.259	30	40	DBEB	
CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@@H](O)[C@H]2O	1772591037	BVFJADKMJGVGKG-CRIAVCEWSA-N	314.378	-0.125	30	40	DBEB	
C=C(C)CN1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	69509695	QAYIEMSOUIRGDB-GFCCVEGCSA-N	322.452	-0.303	30	40	DBEB	
CN1/C(=N\C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101318942	SCHBPAMPXPGECB-FNAQZLKLSA-N	320.392	-0.032	30	40	DBEB	
N#Cc1ncn(CC(=O)N2CCN(C(=O)c3ccco3)CC2)n1	21913956	KYNJBENNIKDCDQ-UHFFFAOYSA-N	314.305	-0.273	30	40	DBEB	
CCCCCCCC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	100057988	MHQWMCFSLKPQTC-RGCYKPLRSA-N	306.355	-0.310	30	40	DBEB	in-vitro
N#Cc1nc(N)n(CC(=O)Nc2ccc(C(N)=O)cc2)c1C#N	12734213	GSUBYWWKVLSJBS-UHFFFAOYSA-N	309.289	-0.054	30	40	DBEB	
CS(=O)(=O)N/N=C1/C=C2C/C(=N\NS(C)(=O)=O)C=C2C1	17140176	PEHODIGFXPMSCF-DSOJMZEYSA-N	318.380	-0.543	30	40	DBEB	
N/C(=N/c1nc(N)cc(N)n1)Nc1ccc(S(N)(=O)=O)cc1	31687755	SSKGCUOOXZTYMW-UHFFFAOYSA-N	322.354	-0.653	30	40	DBEB	
C=CCSc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4791931	MESFUVRJGABYOW-DTITTZBUSA-N	324.362	-0.284	30	40	DBEB	
N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C1[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]12	5566937	CKSMOKCCXWGIHC-VPKKQRCDSA-N	300.318	-0.157	30	40	DBEB	
C=CCNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	3898173	WTYYPLSFICPDGL-YTDXRRJTSA-N	307.310	-0.964	30	40	DBEB	
COc1nc(N2CCCCC2)nc(-n2nnc(C#N)c2N)n1	1425185	FRVAFHRDCUGINE-UHFFFAOYSA-N	301.314	-0.095	30	40	DBEB	
CCCCCCCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	104324677	KJSIEYQOCLMSDF-MQYQWHSLSA-N	321.414	-0.711	30	40	DBEB	
CCn1c(=O)c([C@]2(C)NN/C(=N\N)N2)c(O)c2ccccc21	104807789	MGJOMPDTLJCPQF-AWEZNQCLSA-N	302.338	-0.173	30	40	DBEB	
CC(=O)N1CCN([C@@H]2CN(CC(=O)NCC#N)C[C@@H]2C)CC1	107058369	IVHBOVWBRIETCC-GXTWGEPZSA-N	307.398	-0.889	30	40	DBEB	
CC1(C)O[C@@H](COS(C)(=O)=O)[C@H](COS(C)(=O)=O)O1	1691435	LIIWJXAZDNSJSP-YUMQZZPRSA-N	318.369	-0.541	30	40	DBEB	
C=CCN1/C(=N/C(=O)COC)S[C@@H]2CS(=O)(=O)C[C@@H]21	5206178	TXUSSDAYOXMMEQ-XFYPECEBSA-N	304.393	-0.084	30	40	DBEB	
COCCNC(=O)CN(C)c1ncnc2c1cnn2CCC#N	65533169	ZUTWZAGPMDBZNZ-UHFFFAOYSA-N	317.353	-0.061	30	40	DBEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H]3CO[C@@H]2O3)cc1	39004863	SLBPXGGBTQVDQH-UJPOAAIJSA-N	316.331	-0.454	30	40	DBEB	in-vitro
C=CCOc1ccc(Cl)c(C(=O)NC(C(N)=O)C(N)=O)n1	65514753	HQVCNAORXJGPGV-UHFFFAOYSA-N	312.713	-0.631	30	40	DBEB	
Cn1nccc1CN/C(=N\CCN1CCOCC1)NC1CC1	73359131	RQOPSKOAVBJKKR-UHFFFAOYSA-N	306.414	-0.050	30	40	DBEB	
O=C1NC(=S)NC(=O)C1=NNc1ccc2c(c1)OCCO2	5687379	JEVKAQMSRIBOSB-UHFFFAOYSA-N	306.303	-0.243	30	40	DBEB	
CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@H](O)[C@H]2O	1772591036	BVFJADKMJGVGKG-BLXZSPOESA-N	314.378	-0.125	30	40	DBEB	
CN1C(=O)/C(=N\NC(=S)N(CCO)CCO)c2ccccc21	6057027	KIMDWHUQDGNYJQ-QINSGFPZSA-N	322.390	-0.472	30	40	DBEB	
C[C@@H](NC(=O)NCCCc1n[nH]c(N)c1C#N)c1nncn1C	46963748	XRWQGYLCJFKLEG-MRVPVSSYSA-N	317.357	-0.015	30	40	DBEB	
C=CCN1CCOC[C@]2(C1)CN(S(=O)(=O)N(C)C)CCO2	2055814144	AKWRDMQEIZXONN-ZDUSSCGKSA-N	319.427	-0.618	30	40	DBEB	
C=CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C	62720425	NKYRCMOEOBQQFW-UHFFFAOYSA-N	304.354	-0.971	30	40	DBEB	
COC(=O)C(=O)[C@H](C(=O)C=C(C)C)C1=Nc2nnc(N)n2C1=O	104247186	DFWXBZCNQLNNAR-SSDOTTSWSA-N	319.277	-0.520	30	40	DBEB	
O=C1NC(=O)C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N1	5438233	LXGIUDACFWGRKJ-UHFFFAOYSA-N	322.193	-0.363	30	40	DBEB	
CN(C)C[C@H]1CCCCN1c1c(C#N)c(=O)n(C)c(=O)n1C	71833174	IKUKSVUHSMXZCQ-LLVKDONJSA-N	305.382	-0.124	30	40	DBEB	
Cc1ccc(S(=O)(=O)N=C2NCN(CCCO)CN2)cc1	19959099	PLCSABGSLIPXGX-UHFFFAOYSA-N	312.395	-0.168	30	40	DBEB	
Cn1c(N2CCC[C@H](C3OCCO3)C2)c(C#N)c(=O)n(C)c1=O	69321445	LFMFOOIYLPHUOX-JTQLQIEISA-N	320.349	-0.455	30	40	DBEB	
O=C1NOC[C@@H]1/N=C\c1ccc(/C=N\[C@@H]2CONC2=O)cc1	255991746	ODKYYBOHSVLGNU-SELVRTHUSA-N	302.290	-0.616	30	40	DBEB	
CN(C)S(=O)(=O)NCC#CCOc1ccccc1C(N)=O	90743960	AGCUFCLKOQEXEH-UHFFFAOYSA-N	311.363	-0.436	30	40	DBEB	
O=S1(=O)C[C@@H](OS(=O)(=O)OCc2ccccc2)[C@@H](O)C1	217421772	VBZYWHUWKZRMED-WDEREUQCSA-N	322.360	-0.378	30	40	DBEB	
COCCNC(=O)c1ccc2c(c1)[n+]([O-])c(O)c(C#N)[n+]2[O-]	1582242	BXQBVEZLHWSPBU-UHFFFAOYSA-N	304.262	-0.940	30	40	DBEB	
C=CCn1c(=O)c2c(nc3n(CCO)c(C)c(C)n23)n(C)c1=O	10233667	ODMWFHZYCXTENH-UHFFFAOYSA-N	317.349	-0.055	30	40	DBEB	
Cn1c(Nc2ccc(CC(N)=O)cc2)c(C#N)c(=O)n(C)c1=O	25574382	KJHPOZLMFUFWIY-UHFFFAOYSA-N	313.317	-0.273	30	40	DBEB	
CNC(=O)NC(=O)CCN1CCN(c2cc(C#N)ccn2)CC1	25941480	CGBNVLYNHVZJLV-UHFFFAOYSA-N	316.365	-0.079	30	40	DBEB	
C=CCSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4791929	MESFUVRJGABYOW-OJPPFWEXSA-N	324.362	-0.284	30	40	DBEB	
N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C1[C@@H]1C(=O)N[C@@H]2CCCC[C@H]12	5566947	CKSMOKCCXWGIHC-JLDVRHLKSA-N	300.318	-0.157	30	40	DBEB	
Cn1c(NCCCOC[C@H]2CCCO2)c(C#N)c(=O)n(C)c1=O	9388885	FBSXATFBZVVSPZ-LLVKDONJSA-N	322.365	-0.047	30	40	DBEB	
CC1O[C@H](COS(C)(=O)=O)[C@@H](COS(C)(=O)=O)O1	1693829	VLRQMSUKZCBOLC-HTQZYQBOSA-N	304.342	-0.931	30	40	DBEB	
O=c1[nH]c(=O)c2nnc(N/N=C/c3ccc([N+](=O)[O-])o3)nc2[nH]1	13510905	KLYIHEUFYSXCCD-QDEBKDIKSA-N	318.209	-0.651	30	40	DBEB	
CC(=O)NCC(=O)N1CCC[C@H](Oc2nccnc2C#N)C1	225485228	YWLFMMJJOTZNHD-NSHDSACASA-N	303.322	-0.146	30	40	DBEB	
CS(=O)(=O)O[C@H]1[C@@H](OCc2ccccc2)OC[C@@H](O)[C@@H]1O	1671271	BSDBWPMHEYDILF-XQHKEYJVSA-N	318.347	-0.374	30	40	DBEB	
C[C@@H]1CN(CCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H](C)O1	44896837	HOKCJFJTDZHDJK-GHMZBOCLSA-N	321.381	-0.523	30	40	DBEB	
CC(C)(NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)C(N)=O	57258208	QAXIDZIVCVDALG-UHFFFAOYSA-N	323.374	-0.147	30	40	DBEB	
C=CCOC[C@H](O)Cn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C	4318036	CGAYNRWBULPOPD-SECBINFHSA-N	323.353	-0.947	30	40	DBEB	
CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCC#N)CC1	6208954	BITXOMXXNDWAMZ-UHFFFAOYSA-N	317.353	-0.911	30	40	DBEB	
C=CCSc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4791928	MESFUVRJGABYOW-YTDXRRJTSA-N	324.362	-0.284	30	40	DBEB	
N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@H]2CCC(=O)N2)C1	225797830	FNRWQCJXXRGWAJ-NXEZZACHSA-N	301.306	-0.393	30	40	DBEB	
NC(=S)N/N=C1/[C@@H]2[C@H]3/C(=N/NC(N)=S)[C@@H]4[C@H]5C[C@H]([C@H]2[C@@H]35)[C@H]14	257346403	BUQFJXDNKFHPHB-XNMITHCDSA-N	320.447	-0.248	30	40	DBEB	
CC(=O)[C@@H](C)[C@H]1[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]1([N+](=O)[O-])CN(C)C2	101315824	ZLXHMHSCTOBUFC-NZBQSGDWSA-N	311.294	-0.057	30	40	DBEB	
CN(C)/C=N/c1nc(O)c2ncn([C@H]3C[C@@H](O)[C@H](CO)O3)c2n1	9910999	ZXECVVVXPHBGGX-FXBCIOHISA-N	322.325	-0.606	30	40	DBEB	
CC(C)(C)OC(=O)N[C@H](CO)C(=O)ON1C(=O)CCC1=O	100362594	GDEYGBZNQMBETA-SSDOTTSWSA-N	302.283	-0.521	30	40	DBEB	
C=CCN1C(=O)N=C(O)/C(=C/NCCN2CCOCC2)C1=O	103113980	CTVRLIFYYQKYLB-KHPPLWFESA-N	308.338	-0.103	30	40	DBEB	
Cn1c(N[C@H]2CCN3CCCC[C@H]23)c(C#N)c(=O)n(C)c1=O	44943965	IIRQVOYTXNPKFJ-NWDGAFQWSA-N	303.366	-0.006	30	40	DBEB	
Cc1nc([C@@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)no1	84281050	MWRWTJIIHXFDSC-JTQLQIEISA-N	316.321	-0.011	30	40	DBEB	
C#CCN1C(=O)[C@@](O)([C@H]2SC(N)=NC2=O)c2ccccc21	101118187	QZBSXPUTRJYKCT-HZMBPMFUSA-N	301.327	-0.189	30	40	DBEB	
CN1CCN(CC#N)[C@@]2(CCN(C(=O)c3ccncc3)C2)C1=O	96076938	FHZCALUUAAOLMZ-MRXNPFEDSA-N	313.361	-0.036	30	40	DBEB	
Cn1c(N2CCC[C@@H]2Cn2cncn2)c(C#N)c(=O)n(C)c1=O	69601781	XMSAKRNFRVZMQA-SNVBAGLBSA-N	315.337	-0.784	30	40	DBEB	
C[C@](C#N)(NC(=O)CN(CCO)CCN1CCOCC1)C1CC1	72313461	HXVASSCVEXAVPD-MRXNPFEDSA-N	324.425	-0.579	30	40	DBEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3CO[C@H](O3)[C@H](O)[C@H]2O)cc1	38599720	UQADBXIDJFBONH-SYLRKERUSA-N	316.331	-0.454	30	40	DBEB	in-vitro
Cc1c(CN2CCN(C)CC2)c(O)n(C[C@@H](C)O)c(=O)c1C#N	19690869	ISCKLTMNRHYSLJ-LLVKDONJSA-N	320.393	-0.138	30	40	DBEB	
O=C1NOC[C@@H]1/N=C/c1ccc(/C=N\[C@@H]2CONC2=O)cc1	255991744	ODKYYBOHSVLGNU-CXHFHMNJSA-N	302.290	-0.616	30	40	DBEB	
C=C(C)Cn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C	10105223	GKENDBWCVUAPGH-UHFFFAOYSA-N	318.381	-0.581	30	40	DBEB	
COc1ccc2c(c1)[n+]([O-])c(/C(C)=N\NC(N)=S)c(C)[n+]2[O-]	13099559	QRXWALSILNDHMU-CHHVJCJISA-N	321.362	-0.019	30	40	DBEB	in-vitro
C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)N(C)C)CC1	27431491	FPUSHACXQASMLW-NSHDSACASA-N	304.416	-0.899	30	40	DBEB	
CCCNC(=O)[C@H](C)NC(=O)Cn1nc(C)c(C)c(C#N)c1=O	7385489	FTUHSFYYLMUXEP-NSHDSACASA-N	319.365	-0.237	30	40	DBEB	
Cn1cccc1/C=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C	4894861	ALIOLCYCAIIKJM-NVNXTCNLSA-N	315.337	-0.245	30	40	DBEB	
C=CCNC(=O)O[C@H]1CS(=O)(=O)C[C@@H]1OC(=O)NCC=C	5613118	ROTYPJRUNVXTAP-UWVGGRQHSA-N	318.351	-0.024	30	40	DBEB	
CC(C)(O)[C@H]1[C@@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@@]34C(=O)O[C@@H]2[C@]14C	100219730	RYEFFICCPKWYML-STZKJZRVSA-N	310.302	-0.867	30	40	DBEB	
COc1cc(/C=N/Nc2n[nH]c(=O)[nH]c2=O)cc(OC)c1OC	5071665	IMGLUGATTRLUCE-MKMNVTDBSA-N	321.293	-0.070	30	40	DBEB	
Cn1c(NC2CCN(C3CC3)CC2)c(C#N)c(=O)n(C)c1=O	14168648	SSWUGYOXNLBVEY-UHFFFAOYSA-N	303.366	-0.006	30	40	DBEB	
C=CCNC(=O)c1cc(OCC(=O)N2CCOCC2)n(C)n1	57312521	BQTGKCBVGGYENM-UHFFFAOYSA-N	308.338	-0.427	30	40	DBEB	
C#CCNC(=O)CNC(=O)[C@H]1CSCN1C(=O)C(C)(C)C	69776291	NQBPITUTNSVBOF-SNVBAGLBSA-N	311.407	-0.200	30	40	DBEB	
N#CCC[C@H](C#N)CN1CCN(C(=O)CN2CCOCC2)CC1	22091342	STVBDLKHFYOECB-OAHLLOKOSA-N	319.409	-0.094	30	40	DBEB	
C#CCNC(=O)CN1CCN(CC(=O)N2CCCC[C@@H]2C)CC1	29679833	UHGOJZDMULCURA-HNNXBMFYSA-N	320.437	-0.246	30	40	DBEB	
C=CCN1/C(=N/C(=O)COC)S[C@H]2CS(=O)(=O)C[C@H]21	5206170	TXUSSDAYOXMMEQ-OWAWGWNRSA-N	304.393	-0.084	30	40	DBEB	
CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@@H](O)[C@@H]2O	1772591038	BVFJADKMJGVGKG-UPQJPRDUSA-N	314.378	-0.125	30	40	DBEB	
N#Cc1cc2c([nH]c1=O)CCN(C(=O)Cn1ncccc1=O)C2	225683170	NORKZLYQCDTXTK-UHFFFAOYSA-N	311.301	-0.612	30	40	DBEB	
C=CCSc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[nH]nc12	5423663	AVANJXLHYHZOTG-AQBISSITSA-N	324.362	-0.215	30	40	DBEB	
CN(C)/C=N/c1nc(O)c2ncn([C@H]3C[C@H](O)[C@H](CO)O3)c2n1	9910995	ZXECVVVXPHBGGX-ZFKQALHHSA-N	322.325	-0.606	30	40	DBEB	
N#Cc1ccnc(N2CCO[C@H](C(=O)N3CCOCC3)C2)n1	1888853443	ALWKVQZQJPMIGV-LBPRGKRZSA-N	303.322	-0.588	30	40	DBEB	
COc1ccc(S(=O)(=O)N/N=C\c2cc(=O)[nH]c(=O)[nH]2)cc1	17140976	FPBPDPBMNFXAFD-QPEQYQDCSA-N	324.318	-0.616	30	40	DBEB	
CC(C)[C@@](C)(C#N)NC(=O)Cn1nc(-n2cncn2)ccc1=O	40539769	YAMPTDGKMFULTF-CQSZACIVSA-N	315.337	-0.122	30	40	DBEB	
NS(=O)(=O)c1nnc(NC(=O)C[n+]2ccccc2)s1	6829271	PSCPBWCOCDIWSG-UHFFFAOYSA-O	300.345	-0.888	30	40	DBEB	
C#Cc1cccc(NC(=O)N2CCN3C(=O)C(=O)NC[C@@H]3C2)c1	83812745	PCHIFVAOBXMAIQ-CYBMUJFWSA-N	312.329	-0.158	30	40	DBEB	
N/C(=N/c1nc(=O)cc(N)[nH]1)Nc1ccc(S(N)(=O)=O)cc1	5995610	RCPSZDMAYGVNBZ-UHFFFAOYSA-N	323.338	-0.942	30	40	DBEB	
CS(=O)(=O)N1NC(=N)/C(=N/Nc2ccc(C(=O)O)cc2)C1=N	8694848	ZVOPLWWCLXSBOJ-YBPNIDACSA-N	324.322	-0.113	30	40	DBEB	
COCCN(CCC#N)S(=O)(=O)N1CCCNC(=O)[C@@H]1C	252509920	YYOKQJOIEFKTTC-NSHDSACASA-N	318.399	-0.696	30	40	DBEB	
CCS(=O)(=O)N1CCC2(CC1)C(=O)N(CC#N)CCN2C	96050097	FLBIQRZJUYXYJJ-UHFFFAOYSA-N	314.411	-0.532	30	40	DBEB	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(C)CN2)cc1	19322499	IWIJDQWDGWANQG-UHFFFAOYSA-N	311.367	-0.271	30	40	DBEB	
Cn1c(NC[C@H]2CCN(C3CC3)C2)c(C#N)c(=O)n(C)c1=O	44933852	HQGLECVKSOARNS-SNVBAGLBSA-N	303.366	-0.148	30	40	DBEB	
N#Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(S)c12	17428537	WRXVRCULZORFRM-UKHPNBTGSA-N	308.319	-0.797	30	40	DBEB	
CN(C)C(=O)CN1CCO[C@H]2CN(c3ccc(C#N)cn3)C[C@H]21	96248701	JBRHIQFPMVWJBA-KGLIPLIRSA-N	315.377	-0.069	30	40	DBEB	
COc1ccnc(N2CCN(CC(=O)N(C)CCC#N)CC2)n1	58202112	BQOQCRHNNPQUAL-UHFFFAOYSA-N	318.381	-0.021	30	40	DBEB	
N#CCCn1ncc2c(N3CCN(CCO)CC3)ncnc21	97200199	GZUINFHLRJMDTG-UHFFFAOYSA-N	301.354	-0.146	30	40	DBEB	
N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2ccc(=O)[nH]n2)C1	225798335	PIDMNVIIWLLNMC-SECBINFHSA-N	312.289	-0.275	30	40	DBEB	
CN1CCC/C1=N\CCCn1cnc2c1c(=O)n(C)c(=O)n2C	4576300	BDSDZHAVNRATMD-LFIBNONCSA-N	318.381	-0.052	30	40	DBEB	biogenic
N#Cc1cccc(S(=O)(=O)N(CC(N)=O)c2cn[nH]c2)c1	69817188	QIXJWNVVSCMDKY-UHFFFAOYSA-N	305.319	-0.038	30	40	DBEB	
CSc1ncc(C#N)c(N2CC(N3CCNC(=O)C3)C2)n1	1149479232	NUBZYPHKWMKTBZ-UHFFFAOYSA-N	304.379	-0.309	30	40	DBEB	
Cn1nc2c(cc1=O)CN(CC(=O)N[C@](C)(C#N)C1CC1)CC2	72302458	DANRBJWYLVHSFA-MRXNPFEDSA-N	315.377	-0.053	30	40	DBEB	
C#CCN1C(=O)[C@@](O)([C@@H]2SC(N)=NC2=O)c2ccccc21	17878390	QZBSXPUTRJYKCT-YGRLFVJLSA-N	301.327	-0.189	30	40	DBEB	
N#Cc1ccc(OC[C@@H](O)CN2CCN(CCO)CC2)cc1	22876231	VTGLQKXOALZARY-HNNXBMFYSA-N	305.378	-0.092	30	40	DBEB	
N#CCN(CC#N)C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21	58194320	TWWAOBCUFAGUIJ-UHFFFAOYSA-N	311.301	-0.044	30	40	DBEB	
COC(=O)Cc1nnn(CC(=O)N(CCC#N)CCC#N)n1	58217692	NVFQOFVFBARODE-UHFFFAOYSA-N	305.298	-0.955	30	40	DBEB	
CC(=O)N1CCN([C@H]2CN(CC(=O)NCC#N)C[C@H]2C)CC1	76055919	IVHBOVWBRIETCC-OCCSQVGLSA-N	307.398	-0.889	30	40	DBEB	
C=CCNC(=S)NCCN(CCO)C(=S)NCC=C	5664854	LRCZUURTYDWCAQ-UHFFFAOYSA-N	302.469	-0.009	30	40	DBEB	
C#CCN1C(=O)[C@](O)([C@@H]2SC(N)=NC2=O)c2ccccc21	17878386	QZBSXPUTRJYKCT-QMTHXVAHSA-N	301.327	-0.189	30	40	DBEB	
C=CCSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4791932	MESFUVRJGABYOW-ZLGIUQBVSA-N	324.362	-0.284	30	40	DBEB	
COCC(=O)NC[C@H]1OC[C@@H](NCc2cccc(C#N)c2)[C@@H]1O	77264157	LQJWRBXHQCORRD-FMKPAKJESA-N	319.361	-0.461	30	40	DBEB	biogenic,in-vitro
CC(=O)C/[N+]([O-])=N/OCN(CO/N=[N+](\[O-])CC(C)=O)[N+](=O)[O-]	101404902	DDXDHFAKSMNUTQ-QKFASICWSA-N	322.234	-0.639	30	40	DBEB	
Cn1cc(S(=O)(=O)Oc2ccc(C#N)cc2)c(=O)n(C)c1=O	5055980	NJPAECIXRSPKDL-UHFFFAOYSA-N	321.314	-0.277	30	40	DBEB	
C=CCN1C(=O)NC(=O)/C(=C(/C)NCCN2CCNCC2)C1=O	101065770	BYKKESRJJXNMFE-VAWYXSNFSA-N	321.381	-0.980	30	40	DBEB	
C=CCO[C@@H]1CN(C(=O)CCS(C)(=O)=O)[C@@H]2COC[C@H]12	2055718374	KTHUEWQMVFBYKQ-QJPTWQEYSA-N	303.380	-0.151	30	40	DBEB	
N#Cc1ccccc1NC(=O)C(=O)NCCN1CCOCC1	22852784	SWRUHROTJOIPKH-UHFFFAOYSA-N	302.334	-0.055	30	40	DBEB	
CCOCCCN/C(N)=N/CCCN1CCCS1(=O)=O	75583786	XKVUUWKKFGYNPX-UHFFFAOYSA-N	306.432	-0.257	30	40	DBEB	
Cn1c(NCCCCN2CCOCC2)c(C#N)c(=O)n(C)c1=O	52308839	ARRMMZUANFTPQL-UHFFFAOYSA-N	321.381	-0.520	30	40	DBEB	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2ccnc2C)[C@H]1O	952844668	FPRAGSPXHRGUCD-NJMOYASZSA-N	308.338	-0.298	30	40	DBEB	biogenic,in-vitro
N#Cc1c(Cl)cccc1S(=O)(=O)NC[C@H](O)C(=O)O	548551577	PTRFXGHUJALFHN-QMMMGPOBSA-N	304.711	-0.065	30	40	DBEB	
N#CC1(NC(=O)Cn2nc(-n3cncn3)ccc2=O)CCCC1	40539749	CXLHXOMPDIINGF-UHFFFAOYSA-N	313.321	-0.223	30	40	DBEB	
CC(=O)[C@@H](C)[C@@H]1[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]1([N+](=O)[O-])CN(C)C2	101315820	ZLXHMHSCTOBUFC-STRQVWJDSA-N	311.294	-0.057	30	40	DBEB	
CN1C(=O)/C(=N/NC(=S)N(CCO)CCO)c2ccccc21	96609545	KIMDWHUQDGNYJQ-NTCAYCPXSA-N	322.390	-0.472	30	40	DBEB	
C=CCNC(=O)CSc1nc2c(cnn2CCO)c(=O)[nH]1	7418405	DLWQNARMLPXKRR-UHFFFAOYSA-N	309.351	-0.494	30	40	DBEB	
CS(=O)(=O)O[C@@H]1[C@H]2[C@@H]3[C@@H]4[C@H](OS(C)(=O)=O)[C@@H]2[C@@H]2[C@H]1[C@@H]3[C@H]24	104282129	OICMQCCWZISBGR-RIGQTLCVSA-N	320.388	-0.326	30	40	DBEB	
COc1cc2c(C#N)c(N(CCO)CCO)nc(N)c2c(N)n1	23408420	BJWISRJGRWEBIO-UHFFFAOYSA-N	318.337	-0.535	30	40	DBEB	
Cc1cc(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)no1	6648433	JSXNHGIBMOFHSE-UHFFFAOYSA-N	315.289	-0.237	30	40	DBEB	
CCOC(=O)[C@@H](C#N)/N=N/c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1	104365312	HGMWTVYWFUZTTA-NEQCHNERSA-N	319.281	-0.501	30	40	DBEB	
CC(C)(C)n1cnc(N/C(O)=N/CC(=O)N2CCOCC2)n1	330825735	OQKBRRSDEVBEKR-UHFFFAOYSA-N	310.358	0.218	30	40	DBEB	
CN1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	9530998	SCHBPAMPXPGECB-XROKHUORSA-N	320.392	-0.032	30	40	DBEB	
O=C(ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)c1ccc(O)cc1	76945462	APPNDWOFCCYTSK-MRVPVSSYSA-N	315.259	-0.521	30	40	DBEB	in-vitro
COc1nc(OC)nc(N2CCC(C(=O)NCC#N)CC2)n1	4965365	JPWZPTWGSSPDTI-UHFFFAOYSA-N	306.326	-0.255	30	40	DBEB	
O=C(O)CNC(=O)C[C@@H]1SC(N/N=C/c2ccco2)=NC1=O	6059027	VWKYATDKCHLVEU-SKUMYXODSA-N	324.318	-0.208	30	40	DBEB	
CNC(=O)CNC(=O)c1ccc(CS(=O)(=O)CC#N)cc1	12994331	GAXZCKJGYCRKQO-UHFFFAOYSA-N	309.347	-0.399	30	40	DBEB	
C[C@](C#N)(NC(=O)CN1CCO[C@H](Cn2cncn2)C1)C1CC1	69879744	JKTJMCUMENMVGA-DZGCQCFKSA-N	318.381	-0.213	30	40	DBEB	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2cc(C)nn2C)c1=O	31794809	ALBDADPTJAMOHE-UHFFFAOYSA-N	316.321	-0.418	30	40	DBEB	
C[C@@H](O)CN1CCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1	69656309	WBXIKXADNSZDTL-CYBMUJFWSA-N	317.393	-0.086	30	40	DBEB	
NC(=S)N/N=C1\[C@H]2[C@@H]3C[C@H]4[C@H]2/C(=N\NC(N)=S)[C@@H]2[C@H]1[C@@H]3[C@H]24	104202368	BUQFJXDNKFHPHB-OWAOKIBWSA-N	320.447	-0.248	30	40	DBEB	
Cn1cc2c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)nc-2[nH]1	1668131	IGCGKYJMDSKNSM-UHFFFAOYSA-N	322.302	-0.808	30	40	DBEB	
O=C(O)CNC(=O)C[C@H]1S/C(=N/N=C/c2ccco2)NC1=O	4291868	VWKYATDKCHLVEU-VJYAUKRXSA-N	324.318	-0.208	30	40	DBEB	
N#CCN(CC#N)C(=O)CCN1CCO[C@H](Cn2cccn2)C1	69452793	RKIPWOYLRGPJLK-AWEZNQCLSA-N	316.365	-0.150	30	40	DBEB	
N#Cc1cccc(C(=O)NCCS(=O)(=O)N2CCOCC2)c1	51986638	SOJGUSXINOMLBY-UHFFFAOYSA-N	323.374	-0.050	30	40	DBEB	
Cn1c(N2CCN(C(=O)C3CC3)CC2)c(C#N)c(=O)n(C)c1=O	30763701	HAIQQSKSEXVQLC-UHFFFAOYSA-N	317.349	-0.986	30	40	DBEB	
CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1cc[nH]n1)CC2	1565544980	WBFHDCOTRUAFRG-UHFFFAOYSA-N	316.365	-0.318	30	40	DBEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCCC2=O)c1=O	42156698	ZKTFEARXAQJPJV-UHFFFAOYSA-N	302.290	-0.634	30	40	DBEB	
CN1/C(=N/C(=O)[C@@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@@H]21	9047872	BPHUOKYQJRFJFJ-AIRKWMJWSA-N	304.393	-0.108	30	40	DBEB	
C=CCNC(=O)NC(=O)CN1CCC(NC(=O)C2CC2)CC1	30279498	QPTFZMAZRPYTFH-UHFFFAOYSA-N	308.382	-0.011	30	40	DBEB	
Cn1c(NCc2nc(C3CC3)no2)c(C#N)c(=O)n(C)c1=O	52473406	AYZSDYOZPYBICZ-UHFFFAOYSA-N	302.294	-0.172	30	40	DBEB	
C=CCO[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	79682057	DUQRPQVBZQQZPL-ZRPKBAQZSA-N	307.310	-0.770	30	40	DBEB	
CCOC(=O)c1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1	5334037	GTEWQMZLQVWHBT-UHFFFAOYSA-N	304.262	-0.003	30	40	DBEB	
COC(=O)[C@]1(CC(=O)C=C(C)C)NC(=S)NC(=O)[C@H]1C#N	5601417	NMHCMIHRSMWUIO-NOZJJQNGSA-N	309.347	-0.032	30	40	DBEB	
NC1=NC(=O)NC(=O)/C1=N\Nc1cc(C(=O)O)cc(C(=O)O)c1	15979242	RXULXQPSMKQUQZ-IDUWFGFVSA-N	319.233	-0.542	30	40	DBEB	
C=CCNC(=O)CN1CCN(c2nccn3cnnc23)CC1	72289786	WPCCUBFIQJTFRP-UHFFFAOYSA-N	301.354	-0.452	30	40	DBEB	
COC1(OC)C(=N/O)/C(=N\O)C(OC)(OC)C(=N/O)/C1=N\O	100506795	RLGRWXFXHSKZOR-JRXATRHQSA-N	320.258	-0.701	30	40	DBEB	
COc1cc([C@H](NN=C(N)N)[P@@H](=O)O)cc(OC)c1OC	4280614	NCDGIKGWTVUBED-SNVBAGLBSA-N	318.270	-0.044	30	40	DBEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCOCC2)c1=O	31455750	IMJOSOZXYHTWNA-UHFFFAOYSA-N	304.306	-0.925	30	40	DBEB	
CCOC(=O)C1=NO[C@H](Cn2cc(C#N)c(=O)n(C)c2=O)C1	1382585	IPRCFNSSKDZSHZ-VIFPVBQESA-N	306.278	-0.873	30	40	DBEB	
CN1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101318939	HLSMEBYZNKGJEL-GPJHLXCISA-N	306.365	-0.422	30	40	DBEB	
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1cccnc1	19972740	RCQULPFJNZXQDO-CYBMUJFWSA-N	305.334	-0.052	30	40	DBEB	
COC(=O)O[C@H]1C[C@H]2/C(=N/N)[C@H](OC(=O)OC)C[C@H]2/C1=N/N	39948014	KOWSWEFIHGLDCV-DWQWZOGWSA-N	314.298	-0.041	30	40	DBEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccncc3)n2C)n(C)c1=O	4312707	YPFSGTIKLAQPCM-LZYBPNLTSA-N	313.321	-0.188	30	40	DBEB	
COC(=O)C(O)(C(=O)OC)C1=C(N)C(=O)c2ccccc2C1=O	1591386	QPZZPPJGJSHZQN-UHFFFAOYSA-N	319.269	-0.645	30	40	DBEB	
CN(C)/C=N/c1ncnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	104130881	LDLDEZLDBGHBCJ-WVZJJPGRSA-N	321.337	-0.736	30	40	DBEB	
Cn1c(N(C[C@@H]2CCOC2)C2CC2)c(C#N)c(=O)n(C)c1=O	184164399	BXEOEMOEIXHGGU-JTQLQIEISA-N	304.350	-0.039	30	40	DBEB	
C[C@H]1CN(CCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H](C)O1	44896835	HOKCJFJTDZHDJK-QWRGUYRKSA-N	321.381	-0.523	30	40	DBEB