smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CO[C@H]1C[C@@H](N=[N+]=[N-])[C@@H](O)[C@H](C)O1	4990446	MCEQCNCTLXUNDM-WNJXEPBRSA-N	187.199	0.808	10	40	ACCB	
COc1cc(O)c(CN)c(OC)c1	83340767	GPGGJBKVHVBFNB-UHFFFAOYSA-N	183.207	0.868	10	40	ACCB	
CO[C@H](CO)c1ccc(O)c(O)c1	87493010	YWTLCGMGZCXRMS-SECBINFHSA-N	184.191	0.778	10	40	ACCB	biogenic
Nc1ccc(N2CC[C@H](O)C2)cc1	42783223	QSXNLJITQBHSMT-JTQLQIEISA-N	178.235	0.840	10	40	ACCB	
CC(C)CC1(C)NNC(=S)NN1	302958	MXBUTYBJQGWFRB-UHFFFAOYSA-N	188.300	0.236	10	40	ACCB	
CC(=O)N1C(=O)Cc2cc(N)ccc21	38841680	NFPWJICZQKSALC-UHFFFAOYSA-N	190.202	0.704	10	40	ACCB	
CN1CCC[C@@](O)(CN=[N+]=[N-])C1	217584294	IXAYYOKDVQMJDA-SSDOTTSWSA-N	170.216	0.753	10	40	ACCB	
N=C1NC=NCN1c1ccc(N)cc1	17025509	LVXFBPFUUQIRGI-UHFFFAOYSA-N	189.222	0.599	10	40	ACCB	
COc1cc(O)c(CNN)c(OC)c1	104560927	SQGYTXATOGDLTL-UHFFFAOYSA-N	198.222	0.373	10	40	ACCB	
CC[C@H]1O[C@@H](C)C(=O)C1=O	18325264	LTKFCOCLMSIIMA-CRCLSJGQSA-N	142.154	0.322	10	40	ACCB	
Nc1ccc(CN2CCNCC2)cc1	39115498	YTUKQWQYHKOYCO-UHFFFAOYSA-N	191.278	0.674	10	40	ACCB	in-vitro
Cc1[nH]nc(C(N)=O)c1/N=N/N(C)C	104106112	CWFHRPWWRLABHW-VAWYXSNFSA-N	196.214	0.377	10	40	ACCB	
NC(=O)Cc1ccc(O)c(O)c1	2004381	PFDFJMIGPOJBQV-UHFFFAOYSA-N	167.164	0.126	10	40	ACCB	biogenic,in-vitro
Nc1ccc(-n2cnnc2)cc1	4935512	IIPIRJPTGGFWIE-UHFFFAOYSA-N	160.180	0.850	10	40	ACCB	in-vitro
Cc1nonc1/[N+]([O-])=N/C#N	100046031	GNISYVIHFMWNTQ-TWGQIWQCSA-N	153.101	0.453	10	40	ACCB	
CN(C)C1C(=O)c2ccccc2C1=O	347754	BDOPXNAHBCGZAR-UHFFFAOYSA-N	189.214	0.996	10	40	ACCB	
COC(=O)c1cc(F)c(O)nc1O	38220732	ZSFQAJJFUBORSF-UHFFFAOYSA-N	187.126	0.419	10	40	ACCB	
NCc1ccc(O)c(CN)c1	95721897	KOJDLFFRWKSEAS-UHFFFAOYSA-N	152.197	0.310	10	40	ACCB	
O=C1C(=O)[C@H]2C=C[C@H]1C2	100353058	BOFDMSONIJMXOQ-WHFBIAKZSA-N	122.123	0.331	10	40	ACCB	
CN(C)Cc1cc(O)c(O)c(C=O)c1	6625023	RCAZDDDZXFGQBR-UHFFFAOYSA-N	195.218	0.972	10	40	ACCB	
Nc1ccc(Cc2nnn[nH]2)cc1	6658049	RBOMWIFRDXGSMQ-UHFFFAOYSA-N	175.195	0.373	10	40	ACCB	in-vitro
Cc1c(O)ccc([C@@H](C)NN)c1O	104561055	WUJFIOARUAVAQV-ZCFIWIBFSA-N	182.223	0.931	10	40	ACCB	
O=Cc1c(CO)cc(O)c(O)c1O	1698937	MGMUFSXXHCQPGA-UHFFFAOYSA-N	184.147	0.108	10	40	ACCB	
CN(C)/N=N/c1ccc[n+]([O-])c1	16952930	FNEDMBHCKAZOTR-CMDGGOBGSA-N	166.184	0.880	10	40	ACCB	
[N-]=[N+]=NCC(=O)NC1CC1	100673039	ZEOAZUOIKDCJLN-UHFFFAOYSA-N	140.146	0.575	10	40	ACCB	
CS(=O)(=O)N=[N+]=[N-]	100102760	BHQIGUWUNPQBJY-UHFFFAOYSA-N	121.121	0.256	10	40	ACCB	
CCCCC1(C)NNC(=S)NN1	5417794	DBYSCIQKUJKKEA-UHFFFAOYSA-N	188.300	0.380	10	40	ACCB	
CC(C)(/N=N\C(C)(C)C(=N)N)C(=N)N	100014027	CCTFAOUOYLVUFG-YPKPFQOOSA-N	198.274	0.868	10	40	ACCB	in-vitro
Cc1c(O)c(O)c(C)c(CCN)c1O	1586034	XVCHFWOASRHNAW-UHFFFAOYSA-N	197.234	0.921	10	40	ACCB	
NCc1ccc([N+](=O)[O-])cc1O	82633167	PAFDSHIQFYZQSM-UHFFFAOYSA-N	168.152	0.759	10	40	ACCB	
CC[C@H](NN)c1c(O)cc(O)cc1O	104557773	OLWXPIJISIVRJG-LURJTMIESA-N	198.222	0.718	10	40	ACCB	
NCc1ccc(C(=O)O)cc1O	95712739	PULJAVKYVDOTDQ-UHFFFAOYSA-N	167.164	0.549	10	40	ACCB	
Oc1cc(O)c(O)cc1O	1727808	UYQMSQMCIYSXOW-UHFFFAOYSA-N	142.110	0.509	10	40	ACCB	in-vitro
N[C@@H](C(=O)O)c1ccc(O)c(O)c1	2018403	ZBWTWPZGSGMRTG-SSDOTTSWSA-N	183.163	0.182	10	40	ACCB	in-vitro
CN(C)CC(=O)c1ccc(O)c(O)c1	54969075	HZOZZBGFSSJUPZ-UHFFFAOYSA-N	195.218	0.842	10	40	ACCB	in-vitro
[N-]=[N+]=NS(=O)(=O)n1ccnc1	39136841	GFRDSYFROJUKBF-UHFFFAOYSA-N	173.157	0.286	10	40	ACCB	in-vitro
[N-]=[N+]=C1C=CC(S(=O)(=O)O)C=C1	34120506	WAFZRGBUSMNXEZ-UHFFFAOYSA-N	186.192	0.040	10	40	ACCB	
O=C1C(=O)[C@@H]2C=C[C@@H]1C2	100353062	BOFDMSONIJMXOQ-RFZPGFLSSA-N	122.123	0.331	10	40	ACCB	
[N-]=[N+]=NCC(=O)N1CCOCC1	95712773	JLUYMAAHVXUQST-UHFFFAOYSA-N	170.172	0.156	10	40	ACCB	biogenic,in-vitro
COC(=O)CNc1ccc(N)cc1	20383304	RVMIGVAYAAAZBT-UHFFFAOYSA-N	180.207	0.854	10	40	ACCB	
COc1cc(O)c(O)c(C=O)c1	95917651	GOMIOQFATOUGRZ-UHFFFAOYSA-N	168.148	0.919	10	40	ACCB	
CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H]2O[C@@H]12	104107711	YOGMEMHUMCXHDA-AZGQCCRYSA-N	171.156	0.435	10	40	ACCB	
CC1=NNC(=O)/C1=C1/CCCCCN1	103861778	OYVZOVDQQXKPSQ-HJWRWDBZSA-N	193.250	0.910	10	40	ACCB	
Nc1ccc(CCc2nnn[nH]2)cc1	34929301	NXOSUZPCYSKYRI-UHFFFAOYSA-N	189.222	0.567	10	40	ACCB	
NNc1ccc(N)cc1	39413989	TXPBPZVDLVXJKZ-UHFFFAOYSA-N	123.159	0.554	10	40	ACCB	in-vitro
O=C(O)/C=C/c1cc(O)c(O)c(O)c1	1564653	ACEAELOMUCBPJP-OWOJBTEDSA-N	196.158	0.901	10	40	ACCB	biogenic,in-vitro
COP(=O)(OC)C(=[N+]=N)C(C)=O	95902209	XVXVSPLIZASTGA-UHFFFAOYSA-N	193.119	0.699	10	40	ACCB	
Nc1ccc(C[C@H](O)C(=O)O)cc1	3651935	UZKSXWXNLHBMHW-QMMMGPOBSA-N	181.191	0.257	10	40	ACCB	
O=C(O)/N=N/C(=O)O	17328105	USVVENVKYJZFMW-ONEGZZNKSA-N	118.048	0.795	10	40	ACCB	in-vitro
[N-]=[N+]=NCCN1CCNCC1	82261513	JSOLZWXMGMAORE-UHFFFAOYSA-N	155.205	0.202	10	40	ACCB	
O=C(O)c1cc(F)cc(O)c1O	13511838	MVVWPGLEMURLFH-UHFFFAOYSA-N	172.111	0.935	10	40	ACCB	
C[C@@H](NN)c1ccc(O)c(O)c1	104558908	FWMJKBOMAKHYLS-RXMQYKEDSA-N	168.196	0.622	10	40	ACCB	
C=C1C(=O)OC=C1C(=O)O	330079	QLSLBFIEERRVOD-UHFFFAOYSA-N	140.094	0.068	10	40	ACCB	
Oc1ccc(-c2nnn[nH]2)cc1O	12428582	FBLZQXCQTHIPBP-UHFFFAOYSA-N	178.151	0.278	10	40	ACCB	
Cc1ncc(C=S)c(N)n1	165856672	YFEFYVMNPPIFGH-UHFFFAOYSA-N	153.210	0.715	10	40	ACCB	
CC(C)(N=NC(C)(C)C(=N)N)C(=N)N	242437489	CCTFAOUOYLVUFG-UHFFFAOYSA-N	198.274	0.868	10	40	ACCB	
CO[C@H]1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](C)O1	4990447	MCEQCNCTLXUNDM-DBRKOABJSA-N	187.199	0.808	10	40	ACCB	
Nc1ccc(-n2ncnn2)cc1	32132696	HELCKJWIYMGRIB-UHFFFAOYSA-N	161.168	0.245	10	40	ACCB	
C[C@H](N)Cc1ccc(O)c(O)c1	2038643	KSRGADMGIRTXAF-LURJTMIESA-N	167.208	0.988	10	40	ACCB	world
CN(C)C[C@H](O)c1ccc(O)c(O)c1	1678569	RLATYNCITHOLTJ-JTQLQIEISA-N	197.234	0.693	10	40	ACCB	in-vitro
Nc1ccc(CC(=O)C(=O)O)cc1	1679324	HWDZIRSKXFAMFU-UHFFFAOYSA-N	179.175	0.465	10	40	ACCB	
COCCN1C(=O)CSC1=S	15014994	GWQVMKJMRPYEMR-UHFFFAOYSA-N	191.277	0.493	10	40	ACCB	in-vitro
Cc1nonc1/N=[N+](\[O-])C[N+](=O)[O-]	67197390	UHFIAQNNBXPPLQ-YVMONPNESA-N	187.115	0.206	10	40	ACCB	
CCOC(=O)c1c(N)cc(O)nc1O	104099254	HJCZZKAJGOALBE-UHFFFAOYSA-N	198.178	0.252	10	40	ACCB	
CN(C)C(=O)CN=[N+]=[N-]	103551883	GRYKCNZEZPYEPY-UHFFFAOYSA-N	128.135	0.385	10	40	ACCB	
Nc1ccc(CS(=O)(=O)O)cc1	1761787	QJGHJWKPZQIOSN-UHFFFAOYSA-N	187.220	0.657	10	40	ACCB	
Nc1cc(O)c(O)cc1C(=O)O	13350963	XBLOQICXEUCEPK-UHFFFAOYSA-N	169.136	0.378	10	40	ACCB	
COc1cc(C=O)cc(CN)c1O	225721235	CITIGXWQXQXBNU-UHFFFAOYSA-N	181.191	0.672	10	40	ACCB	
[N-]=[N+]=N[C@@H]1CCNC[C@H]1O	95079921	FCZKPEQZWDFLAK-RFZPGFLSSA-N	142.162	0.020	10	40	ACCB	in-vitro
Nc1ccc(-n2cc[nH]c2=O)cc1	19413993	RSEWVQNJUOBNBJ-UHFFFAOYSA-N	175.191	0.748	10	40	ACCB	in-vitro
CCCCNC1=C2C(=O)NN=C2CO1	5809437	JTXBXRUUZPKRQY-UHFFFAOYSA-N	195.222	0.104	10	40	ACCB	
CN(C)C[C@@H](O)c1ccc(O)c(O)c1	2034782	RLATYNCITHOLTJ-SNVBAGLBSA-N	197.234	0.693	10	40	ACCB	in-vitro
O=C(O)Cc1ccc(O)c(O)c1O	71452000	OPRGVEJZGLRURR-UHFFFAOYSA-N	184.147	0.431	10	40	ACCB	
COC(=O)[C@@](C)(CO)N=[N+]=[N-]	72399392	DHVROTCFBSIUDO-RXMQYKEDSA-N	159.145	0.221	10	40	ACCB	in-vitro
COc1ccc([C@H](C)NN)c(O)c1	104572253	BLCJUIYHEYZGGK-LURJTMIESA-N	182.223	0.925	10	40	ACCB	
COc1cccc(CNCCO)c1O	20597067	PNAZPHJZLCYWPW-UHFFFAOYSA-N	197.234	0.483	10	40	ACCB	
CC(=O)NCCc1ccc(N)cc1	1762235	XCAJEXZWARSCGJ-UHFFFAOYSA-N	178.235	0.947	10	40	ACCB	
CC1(C)[C@@H]2CC[C@@]1(C(=O)O)C(=O)C2=O	4137019	IUDWGHRBQRGLDJ-FWOIEVBISA-N	196.202	0.645	10	40	ACCB	
Nc1ccc(Cn2nccn2)cc1	38671624	NJRZJZTXQXDDMV-UHFFFAOYSA-N	174.207	0.909	10	40	ACCB	
COc1cc(C(=O)O)cc(CN)c1O	225722358	LPLSTCHDWBKWHT-UHFFFAOYSA-N	197.190	0.558	10	40	ACCB	
NCc1cc(C=O)ccc1O	95719622	HBFAPZJEXMEIQF-UHFFFAOYSA-N	151.165	0.663	10	40	ACCB	
O=C1O[C@H]2CC=C[C@H]2/C1=C\O	100210116	IFWDODLFYRKCQR-PBFHFMIUSA-N	152.149	0.930	10	40	ACCB	
NCCNCc1ccccc1O	33650002	ZJSCDDIGFJQVAC-UHFFFAOYSA-N	166.224	0.441	10	40	ACCB	
COC(=O)c1c[nH]nc1/N=N\N(C)C	104094657	QIMZCVYXURKFJA-KHPPLWFESA-N	197.198	0.757	10	40	ACCB	
[N-]=[N+]=C1C(=O)Nc2ccccc21	4532198	GURJQHUTWUWLQT-UHFFFAOYSA-N	159.148	0.658	10	40	ACCB	
[N-]=[N+]=NC[C@@H]1CCC(=O)N1	39017162	OAVJCEIEHVAIIV-BYPYZUCNSA-N	140.146	0.575	10	40	ACCB	
[N-]=[N+]=NCCn1nc([N+](=O)[O-])nc1N	95116224	KQBQUWRVJWUUNM-UHFFFAOYSA-N	198.146	0.079	10	40	ACCB	
N[C@H](Cc1cccc(O)c1O)C(=O)O	13351383	NATUQRGCLABGAL-ZCFIWIBFSA-N	197.190	0.052	10	40	ACCB	
O/N=N/c1cnccn1	16940934	AUWFXUHWMBMPTI-UHFFFAOYSA-N	124.103	0.950	10	40	ACCB	
Nc1cc(C(=O)O)cc(O)c1O	115332278	RBQLYASRVXAFRI-UHFFFAOYSA-N	169.136	0.378	10	40	ACCB	
COP(=O)(C=[N+]=[N-])OC	5493067	QUZMIAJIRIZFQN-UHFFFAOYSA-N	150.074	0.730	10	40	ACCB	in-vitro
N[C@@H](CC(=O)O)c1ccccc1O	4240767	BMUFWTKVAWBABX-ZETCQYMHSA-N	181.191	0.867	10	40	ACCB	
Nc1ccc(NCC(=O)O)cc1	13550061	KRAWOYVPVQRUAE-UHFFFAOYSA-N	166.180	0.765	10	40	ACCB	
NCc1cc(C(=O)O)cc(N)c1O	225722558	RCTSLEMTLJCZIY-UHFFFAOYSA-N	182.179	0.131	10	40	ACCB	
CN1CCC[C@](O)(CN=[N+]=[N-])C1	217584367	IXAYYOKDVQMJDA-ZETCQYMHSA-N	170.216	0.753	10	40	ACCB	
CN/C=C1\SC(=S)NC1=O	584905792	CKHQYFXIJFJSOA-IHWYPQMZSA-N	174.250	0.195	10	40	ACCB	
NC(=O)[C@H]1CNc2ccccc2N1	1581177	XUUYVFJOLKENPD-MRVPVSSYSA-N	177.207	0.378	10	40	ACCB	in-vitro
CC[C@@H]1O[C@@H](C)C(=O)C1=O	135816348	LTKFCOCLMSIIMA-WHFBIAKZSA-N	142.154	0.322	10	40	ACCB	
O=C(O)Cc1cccc(O)c1O	39235073	KEQGFEVKJCGTKB-UHFFFAOYSA-N	168.148	0.725	10	40	ACCB	in-vitro
CC1(C)[C@H]2CC[C@]1(C(=O)O)C(=O)C2=O	4137018	IUDWGHRBQRGLDJ-XUOSJQGZSA-N	196.202	0.645	10	40	ACCB	
Nc1ccc(-n2cnc(CO)c2)cc1	75579114	SFHBJHIIKXHNTP-UHFFFAOYSA-N	189.218	0.947	10	40	ACCB	
C[C@H](O)CN=[N+]=[N-]	39336425	YKPFXAHKQLQHCJ-VKHMYHEASA-N	101.109	0.678	10	40	ACCB	
COC(=O)CCN=[N+]=[N-]	38350060	UFCUSBLNCKWABU-UHFFFAOYSA-N	129.119	0.860	10	40	ACCB	
C[C@](O)(C(=O)O)c1ccc(O)c(O)c1	6032004	NDGMYGNFKSMYBB-SECBINFHSA-N	198.174	0.390	10	40	ACCB	
N[C](Cc1ccc(N)cc1)C(=O)O	1560408634	DGYVUFDMELBWJP-UHFFFAOYSA-N	179.199	0.387	10	40	ACCB	
O=[N+]([O-])c1cc(O)c(O)c(O)c1	141716431	BRDMJOGAJXYGDI-UHFFFAOYSA-N	171.108	0.712	10	40	ACCB	
Oc1ccc(O)c2c1CCNC2	104675929	IMVDGTOZDGCTNW-UHFFFAOYSA-N	165.192	0.744	10	40	ACCB	
NCc1cccc(O)c1O	1574552	OALRPMSYTYFUEP-UHFFFAOYSA-N	139.154	0.557	10	40	ACCB	
OCCc1cccc(O)c1O	117627933	LUWUADRTJXFXIB-UHFFFAOYSA-N	154.165	0.633	10	40	ACCB	
CCOC(=O)/C=C\O	100412680	NINSPLAPBBAHEW-ARJAWSKDSA-N	116.116	0.621	10	40	ACCB	
CN(C)/N=N\c1[nH]cnc1C(N)=O	18099446	FDKXTQMXEQVLRF-KHPPLWFESA-N	182.187	0.069	10	40	ACCB	fda
NC(=O)CNc1ccc(N)cc1	20381761	SUVDKDKSNYZGFY-UHFFFAOYSA-N	165.196	0.166	10	40	ACCB	
[N-]=[N+]=NC1COC1	39409615	VLBNHYWWBQMQNV-UHFFFAOYSA-N	99.093	0.696	10	40	ACCB	
O=C(O)C1C(=O)c2ccccc2C1=O	39336571	MGBORDODZOQCPI-UHFFFAOYSA-N	190.154	0.766	10	40	ACCB	
Nc1ccc(N2CCNC2=O)cc1	19413987	SLJMZNOYNSCQNU-UHFFFAOYSA-N	177.207	0.798	10	40	ACCB	in-vitro
CO[C@@H]1C=C[C@](CCN)(OC)O1	217701204	LIDTXJJLHMMBPP-YUMQZZPRSA-N	173.212	0.237	10	40	ACCB	
N[C@H](CC(=O)O)c1cc(O)ccc1O	2586186	PFOZQXQJMPCGIB-SSDOTTSWSA-N	197.190	0.572	10	40	ACCB	
NCc1cc(O)ccc1O	6092090	KHZCDSSLAQEJBH-UHFFFAOYSA-N	139.154	0.557	10	40	ACCB	
CCOC(=O)c1c(C)cc(O)nc1O	13407397	WYOOCSFQISHBAA-UHFFFAOYSA-N	197.190	0.978	10	40	ACCB	
COC(=O)CC(C)=S	4946049	RASBHDOUYTULCV-UHFFFAOYSA-N	132.184	0.939	10	40	ACCB	
NC(=O)c1sccc1O	11848541	RVURYQBOSVZXOT-UHFFFAOYSA-N	143.167	0.553	10	40	ACCB	in-vitro
CO[C@@H]1C=C[C@@](CCN)(OC)O1	217701381	LIDTXJJLHMMBPP-JGVFFNPUSA-N	173.212	0.237	10	40	ACCB	
C[C@@H](NN)c1ccc(O)c(O)c1O	104570129	VDIAKPBPLIGEBW-SCSAIBSYSA-N	184.195	0.328	10	40	ACCB	
Nc1ccc(CS(N)(=O)=O)cc1	12505466	NTYOKQYEVIDMCY-UHFFFAOYSA-N	186.236	0.057	10	40	ACCB	in-vitro
Oc1ccc2c(c1O)CNC[C@@H]2O	39348864	VHZPUPXZOGLSLN-QMMMGPOBSA-N	181.191	0.234	10	40	ACCB	
COC(=O)c1ccc(O)c(O)c1O	4789096	ROYOIQWEQVTRBT-UHFFFAOYSA-N	184.147	0.590	10	40	ACCB	
NCC(=O)Nc1ccc(N)cc1	98044679	DKCWGVIARWBMDV-UHFFFAOYSA-N	165.196	0.166	10	40	ACCB	
Nc1ccc(C[C@@H](O)C(=O)O)cc1	76164080	UZKSXWXNLHBMHW-MRVPVSSYSA-N	181.191	0.257	10	40	ACCB	
CC1=NN(c2ccccc2)C(=O)C1=O	6665893	WZHUUJNRNMODNQ-UHFFFAOYSA-N	188.186	0.978	10	40	ACCB	
CC1(C)[C@@H]2CC[C@]1(C(=O)O)C(=O)C2=O	100182938	IUDWGHRBQRGLDJ-GPXNAGAYSA-N	196.202	0.645	10	40	ACCB	
[N-]=[N+]=NCC(=O)[C@H]1CCOC1	164986925	OOIFYGALJTXYOI-YFKPBYRVSA-N	155.157	0.902	10	40	ACCB	
[N-]=[N+]=NCc1cn[nH]n1	5544994	KQBQJKUOKWVLBJ-UHFFFAOYSA-N	124.107	0.615	10	40	ACCB	
COC(=O)c1c[nH]nc1/N=N/N(C)C	18206666	QIMZCVYXURKFJA-ZHACJKMWSA-N	197.198	0.757	10	40	ACCB	
CNC(=O)CCOc1ccc(N)cc1	40292336	OAUNFRKOPGZOQR-UHFFFAOYSA-N	194.234	0.784	10	40	ACCB	in-vitro
N[C@@H](CC(=O)O)c1cccc(O)c1O	44197159	VSRNZQGKXGMPGF-LURJTMIESA-N	197.190	0.572	10	40	ACCB	
Oc1cccc2c1CNC[C@@H]2O	39243583	VOVOOLZOADWHLB-VIFPVBQESA-N	165.192	0.529	10	40	ACCB	in-vitro
Cc1cc(C=S(C)(C)=O)ncn1	218788670	ZFAGQFFWDSVXCD-UHFFFAOYSA-N	184.264	0.479	10	40	ACCB	
[N-]=[N+]=CC(=O)[C@H]1OC12CCCCC2	4085796	WKWCSRYSXBXTIG-MRVPVSSYSA-N	180.207	0.958	10	40	ACCB	
CC1(C)[C@H]2CC[C@@]1(C(=O)O)C(=O)C2=O	100182945	IUDWGHRBQRGLDJ-RRAGMBSWSA-N	196.202	0.645	10	40	ACCB	
CC1=NNC(=O)/C1=C1/CCCN1	102583266	ZKAKKJRZVFQYMR-SREVYHEPSA-N	165.196	0.130	10	40	ACCB	
O=C1C(=O)[C@H]2C=C[C@@H]1C2	13409685	BOFDMSONIJMXOQ-SYDPRGILSA-N	122.123	0.331	10	40	ACCB	
CCOC(=O)C(=[N+]=[N-])C(F)(F)F	4255747	GXFLKLPWJHICEV-UHFFFAOYSA-N	182.101	0.783	10	40	ACCB	
COc1ccc2c(c1O)CNC[C@H]2O	24717690	SGXNGBKSKOHDJP-MRVPVSSYSA-N	195.218	0.537	10	40	ACCB	
N[C@@H]1CCc2cc(O)c(O)cc2C1	3872369	ASXGAOFCKGHGMF-MRVPVSSYSA-N	179.219	0.914	10	40	ACCB	in-vitro
CN(C)C(=O)N=NC(=O)N(C)C	253921216	VLSDXINSOMDCBK-UHFFFAOYSA-N	172.188	0.802	10	40	ACCB	
O=C(O)C(=O)c1ccc(O)c(O)c1	13341433	HNZXTILLSIEXRZ-UHFFFAOYSA-N	182.131	0.365	10	40	ACCB	
CO/N=[N+](\[O-])C(C)/[N+]([O-])=N/OC	19320514	VSPXRIFIYMDYJJ-SFECMWDFSA-N	178.148	0.380	10	40	ACCB	
CCOC(=O)C=CO	1857775747	NINSPLAPBBAHEW-UHFFFAOYSA-N	116.116	0.621	10	40	ACCB	
N[C@@H](CO)c1ccc(F)cc1O	72197355	IJPXZLSYUCMUFT-ZETCQYMHSA-N	171.171	0.523	10	40	ACCB	
COc1ccc([C@@H](C)NN)c(O)c1	104572258	BLCJUIYHEYZGGK-ZCFIWIBFSA-N	182.223	0.925	10	40	ACCB	
Nc1c(C(=O)O)ccc(O)c1O	1599704	AFRFLYQMXWCXCH-UHFFFAOYSA-N	169.136	0.378	10	40	ACCB	
CC(=O)C(=O)C1CC1	5159330	LYGCEXZUGZMYCQ-UHFFFAOYSA-N	112.128	0.555	10	40	ACCB	
CNCCOCCN=[N+]=[N-]	149131937	DRMPMTBZYHVFIA-UHFFFAOYSA-N	144.178	0.533	10	40	ACCB	
Nc1ccc(N2CC[C@@H]2CO)cc1	95775578	YKJGQXWXHPMZMH-SNVBAGLBSA-N	178.235	0.840	10	40	ACCB	
O=C1OCc2cc(O)c(O)cc21	13328552	IUEBHXOMRBWJJL-UHFFFAOYSA-N	166.132	0.768	10	40	ACCB	
NC(=O)Cc1nnc2ccccc2n1	1853863	QETXMGDPXHAZDG-UHFFFAOYSA-N	188.190	0.053	10	40	ACCB	
[N-]=[N+]=CC(=O)CCCCC(=O)C=[N+]=[N-]	4888989	VFZYDBOHAXCBKP-UHFFFAOYSA-N	194.194	0.286	10	40	ACCB	
CO[C@@H]1OC[C@@H](N=[N+]=[N-])[C@@H]2O[C@H]21	104148551	AUPBIBKFXPZNCO-JGWLITMVSA-N	171.156	0.435	10	40	ACCB	
Oc1ccccc1CNn1cnnc1	553531	JHBFAVGNMSUMOQ-UHFFFAOYSA-N	190.206	0.727	10	40	ACCB	
O=C1COc2c1ccc(O)c2O	1670007	ZDHCVQNIRWDINX-UHFFFAOYSA-N	166.132	0.673	10	40	ACCB	biogenic
CNCc1cc(O)ccc1O	34599052	UEKKQTVFAKFQQG-UHFFFAOYSA-N	153.181	0.817	10	40	ACCB	
NCc1cc(C=O)cc(N)c1O	225721395	SGJSQJQQJZNDTH-UHFFFAOYSA-N	166.180	0.246	10	40	ACCB	
NCc1cccc(F)c1O	82631567	QLUZJQBGKQZJEA-UHFFFAOYSA-N	141.145	0.990	10	40	ACCB	
CN(C)c1nc(N)nc(CN=[N+]=[N-])n1	42390815	DLTQRKWUWCWXMG-UHFFFAOYSA-N	194.202	0.330	10	40	ACCB	
[N-]=[N+]=N[C@H]1COC[C@@H]1O	39184562	FAHKAHMLFQVMPR-IMJSIDKUSA-N	129.119	0.056	10	40	ACCB	
COC(=O)c1[nH]cnc1/N=N/N(C)C	18190489	JGBCOMOYIPBHIS-ZHACJKMWSA-N	197.198	0.757	10	40	ACCB	
NCCc1cccc(O)c1O	39270861	SYHVBRQKMHIAJQ-UHFFFAOYSA-N	153.181	0.599	10	40	ACCB	
COc1ccc(O)c([C@@H](C)NN)c1	19389188	ZSBLDJBGFPCLRG-ZCFIWIBFSA-N	182.223	0.925	10	40	ACCB	
CC(=O)C(=O)C(=O)OC(C)(C)C	2506561	LRUWQFVUXMRECG-UHFFFAOYSA-N	172.180	0.486	10	40	ACCB	
C[C@H](NN)c1c(O)cccc1O	104571299	HRRKGCQYLUKQGG-YFKPBYRVSA-N	168.196	0.622	10	40	ACCB	
NC(=O)[C@@H]1CNc2ccccc2N1	4823778	XUUYVFJOLKENPD-QMMMGPOBSA-N	177.207	0.378	10	40	ACCB	in-vitro
CNC(=O)Oc1ccc(N)cc1	1716763	JFANLKHJWWLSAT-UHFFFAOYSA-N	166.180	0.987	10	40	ACCB	
CN(C)/N=N\c1ccc[n+]([O-])c1	100174316	FNEDMBHCKAZOTR-HJWRWDBZSA-N	166.184	0.880	10	40	ACCB	
CC(=O)NCc1ccc(N)cc1	391625	QYQYMVAVTKTFEK-UHFFFAOYSA-N	164.208	0.905	10	40	ACCB	in-vitro
Oc1cc2c(cc1O)OCO2	14628824	RKNJUCIWLBSDLM-UHFFFAOYSA-N	154.121	0.827	10	40	ACCB	
OCCOc1ccc(O)c(O)c1	59078643	PHQLJJDZSBOVQD-UHFFFAOYSA-N	170.164	0.469	10	40	ACCB	
CC1=C([C@H](C)O)C=N[S@@](C)(=O)=C1	218802865	BDYCXUDXNBCWAN-MADCSZMMSA-N	187.264	0.400	10	40	ACCB	
NC1=NNC(=O)/C1=C/c1ccccc1	5051956	GTLSGCLWWCKKER-SOFGYWHQSA-N	187.202	0.472	10	40	ACCB	
[N-]=[N+]=NCC1=CCN2CC[C@@H](O)[C@@H]12	5182247	PTIMZJADHBMYDW-HTQZYQBOSA-N	180.211	0.672	10	40	ACCB	
O=C1CC(=O)N(c2ccccc2F)N1	72206753	QUCWETQKCFSTRT-UHFFFAOYSA-N	194.165	0.594	10	40	ACCB	
CN(C)c1ccc(CNN)cc1	19398189	AURBWYWWBBUBRC-UHFFFAOYSA-N	165.240	0.716	10	40	ACCB	
Nc1ccc(N2CC(O)C2)cc1	39082023	OSNKVPSQFAMADP-UHFFFAOYSA-N	164.208	0.450	10	40	ACCB	
COC(=O)[C@@H](C)CC(=O)C=[N+]=[N-]	6470899	CVIQVPSMEFUPFG-YFKPBYRVSA-N	170.168	0.055	10	40	ACCB	
CS(C)(=O)=Cc1ccncn1	218788770	BFUNRYQNUMOLPY-UHFFFAOYSA-N	170.237	0.171	10	40	ACCB	
NCCNc1ccc(N)cc1	5425370	TVARKMCEMIFLIP-UHFFFAOYSA-N	151.213	0.639	10	40	ACCB	
Nc1cc(C=O)cc(O)c1O	143999051	JVGAEQVTLUTMDG-UHFFFAOYSA-N	153.137	0.493	10	40	ACCB	
O=C1C=S=C2C=CC=CN12	334138943	LBZZCSOXKDQZEC-UHFFFAOYSA-N	151.190	0.577	10	40	ACCB	
NCc1ccc(O)c(O)c1O	1574550	RLVMDCBYSARFDM-UHFFFAOYSA-N	155.153	0.262	10	40	ACCB	
CCN(CC)/[N+]([O-])=N\O	1624073	FOSISNXVGQBIAP-FNORWQNLSA-N	133.151	0.595	10	40	ACCB	
CNCc1cccc(O)c1O	41116195	CTQVBZYCFJSIOP-UHFFFAOYSA-N	153.181	0.817	10	40	ACCB	
CN1CCN(C)C1N=[N+]=[N-]	85476768	IEBROJCNNXZSSZ-UHFFFAOYSA-N	141.178	0.458	10	40	ACCB	
CC[C@H]1O[C@H](C)C(=O)C1=O	135816388	LTKFCOCLMSIIMA-RFZPGFLSSA-N	142.154	0.322	10	40	ACCB	
[N-]=[N+]=NC[C@]1(O)CN2CCC1CC2	90211612	GPVRURZFCWJPCB-QMMMGPOBSA-N	182.227	0.753	10	40	ACCB	
O=C1NCc2c(O)cccc2O1	95933500	VMNLWJIQVGZSBJ-UHFFFAOYSA-N	165.148	0.994	10	40	ACCB	
CNCc1cc(C(=O)O)ccc1O	96530255	LETRLSNKEUGTKJ-UHFFFAOYSA-N	181.191	0.810	10	40	ACCB	
CN(C)c1ccc2c(c1)NC(=O)[C@H]2N	100551000	DGFGYRXCDBUGNQ-VIFPVBQESA-N	191.234	0.705	10	40	ACCB	
CO[C@H]1C=C[C@](CCN)(OC)O1	217701111	LIDTXJJLHMMBPP-SFYZADRCSA-N	173.212	0.237	10	40	ACCB	
Oc1cc2c(cc1O)OCCO2	14628807	OFJMLLBLUIVEIY-UHFFFAOYSA-N	168.148	0.869	10	40	ACCB	in-vitro
NCc1cc([N+](=O)[O-])ccc1O	12504704	DAJRJDKWBYJJTB-UHFFFAOYSA-N	168.152	0.759	10	40	ACCB	in-vitro
O=C(O)COc1cccc(O)c1O	13509913	WXFBYQUBHSGBGX-UHFFFAOYSA-N	184.147	0.561	10	40	ACCB	
CN(C)/N=N\c1cnc(O)nc1O	104126515	ISRASIOMFZFEBJ-KTKRTIGZSA-N	183.171	0.448	10	40	ACCB	
O=Cc1ccc([N+](=O)[O-])c(O)c1O	13730968	JDACVGMXKJWJKK-UHFFFAOYSA-N	183.119	0.819	10	40	ACCB	
[N-]=[N+]=CC(=O)[C@@H]1OC12CCCCC2	4085795	WKWCSRYSXBXTIG-QMMMGPOBSA-N	180.207	0.958	10	40	ACCB	
CO[C@H]1OC[C@@H](N=[N+]=[N-])[C@@H]2O[C@H]12	5063296	AUPBIBKFXPZNCO-VANKVMQKSA-N	171.156	0.435	10	40	ACCB	
CN1C[C@@H](CN=[N+]=[N-])CC1=O	686837317	FRANEWSMXACCSK-RXMQYKEDSA-N	154.173	0.775	10	40	ACCB	
C[C@H](NN)c1ccc(O)c(O)c1	104558903	FWMJKBOMAKHYLS-YFKPBYRVSA-N	168.196	0.622	10	40	ACCB	
COC(=O)[C@H](N)c1ccc(O)c(O)c1	85479020	BLEDBBPEBDJXGP-MRVPVSSYSA-N	197.190	0.271	10	40	ACCB	
N[C@H](CC(=O)O)c1cccc(O)c1O	2586185	VSRNZQGKXGMPGF-ZCFIWIBFSA-N	197.190	0.572	10	40	ACCB	
COC(=O)COc1cccc(O)c1O	85392149	IRZAFWJRZUOCBX-UHFFFAOYSA-N	198.174	0.650	10	40	ACCB	
O=C1CC(=O)N(c2ccc(F)cc2)N1	3656366	QICFTQDTMGQDER-UHFFFAOYSA-N	194.165	0.594	10	40	ACCB	
Cc1[nH]nc(C(N)=O)c1/N=N\N(C)C	104106107	CWFHRPWWRLABHW-QXMHVHEDSA-N	196.214	0.377	10	40	ACCB	
NCCCc1ccc(O)c(O)c1	13357358	JDMNLLVJYLMTPE-UHFFFAOYSA-N	167.208	0.989	10	40	ACCB	
O=C1NCCc2cc(O)c(O)cc21	85948210	CSYZCWLVFOWQRK-UHFFFAOYSA-N	179.175	0.384	10	40	ACCB	
NNCc1ccc(O)c(O)c1	83251915	YBZZYXXVWMEBOA-UHFFFAOYSA-N	154.169	0.061	10	40	ACCB	
Nc1ccc(OCc2ncn[nH]2)cc1	82530336	MVMFMIFUHZOUJY-UHFFFAOYSA-N	190.206	0.966	10	40	ACCB	
COC(=O)c1cc(N)c(O)c(O)c1	85412787	IHDLAYOQDWYSRR-UHFFFAOYSA-N	183.163	0.467	10	40	ACCB	
Oc1cc2nc[nH]c2cc1O	34498924	YBMUVGQKRPSJLS-UHFFFAOYSA-N	150.137	0.974	10	40	ACCB	
CC1(O)CN(c2ccc(N)cc2)C1	116054725	NCUZEVSFBMYAIP-UHFFFAOYSA-N	178.235	0.840	10	40	ACCB	
COC(=O)[C@H](N)c1ccccc1O	13910302	RWNAZSKIOHFTBS-MRVPVSSYSA-N	181.191	0.565	10	40	ACCB	in-vitro
N=C(N)c1ccc(O)c(O)c1	38171890	YKILLPJZPZOZSV-UHFFFAOYSA-N	152.153	0.382	10	40	ACCB	
O=CNCCc1ccc(O)c(O)c1	142052675	DVUGVTBYGXFOFE-UHFFFAOYSA-N	181.191	0.386	10	40	ACCB	
CN(C)N=Nc1[nH]cnc1C(N)=O	254748682	FDKXTQMXEQVLRF-UHFFFAOYSA-N	182.187	0.069	10	40	ACCB	world
Nc1ccc(CNc2ncn[nH]2)cc1	13555760	HNOASONLPZZNMQ-UHFFFAOYSA-N	189.222	0.999	10	40	ACCB	
O=C1O[C@H]2CC=C[C@@H]2/C1=C\O	100210119	IFWDODLFYRKCQR-YJQZXDSASA-N	152.149	0.930	10	40	ACCB	
Nc1ccc(O)c(O)c1O	1598464	ZLJTWBAYGJYHBY-UHFFFAOYSA-N	141.126	0.386	10	40	ACCB	
C[C@@H]1SC(=S)N(N)C1=O	2798507	QUTORNAFWGLBSA-REOHCLBHSA-N	162.239	0.109	10	40	ACCB	
NC(=O)c1cccc(O)c1O	6524996	QCIDBNKTKNBPKM-UHFFFAOYSA-N	153.137	0.197	10	40	ACCB	in-vivo
Oc1ccc2c(c1O)CNC[C@H]2O	39348863	VHZPUPXZOGLSLN-MRVPVSSYSA-N	181.191	0.234	10	40	ACCB	
COc1ccc2c(c1O)CNC[C@@H]2O	24717687	SGXNGBKSKOHDJP-QMMMGPOBSA-N	195.218	0.537	10	40	ACCB	
C[C@@H](NN)c1c(O)cccc1O	104571302	HRRKGCQYLUKQGG-RXMQYKEDSA-N	168.196	0.622	10	40	ACCB	
NCc1cc(N)c(O)c(O)c1	147942612	AEMCMGIZYGMNQP-UHFFFAOYSA-N	154.169	0.139	10	40	ACCB	
CN(C)Cc1cc(C=O)cc(N)c1O	225721602	HFWYYJCEEBWPEB-UHFFFAOYSA-N	194.234	0.849	10	40	ACCB	
CC(=O)NCCOc1ccc(N)cc1	1750796	WOVQEYXDOCRQID-UHFFFAOYSA-N	194.234	0.784	10	40	ACCB	in-vitro
CC1(C)CCC(=O)C1=O	129211949	GDZWPCHPRKDQAK-UHFFFAOYSA-N	126.155	0.945	10	40	ACCB	
CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H]2O[C@H]12	5066650	YOGMEMHUMCXHDA-BXKVDMCESA-N	171.156	0.435	10	40	ACCB	
Cc1c(O)ccc([C@H](C)NN)c1O	104561059	WUJFIOARUAVAQV-LURJTMIESA-N	182.223	0.931	10	40	ACCB	
CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@@H]2O[C@H]21	104107715	YOGMEMHUMCXHDA-UNTFVMJOSA-N	171.156	0.435	10	40	ACCB	
C[C@@H](N)Cc1ccc(O)c(O)c1	2038644	KSRGADMGIRTXAF-ZCFIWIBFSA-N	167.208	0.988	10	40	ACCB	world
CC(=O)N1CCC(=S)[C@H]1C(=O)O	54965182	LQGMTZRGCYNRAU-LURJTMIESA-N	187.220	0.062	10	40	ACCB	
CO[C@H]1C=C[C@@](CCN)(OC)O1	217701297	LIDTXJJLHMMBPP-HTQZYQBOSA-N	173.212	0.237	10	40	ACCB	
CN(CCN)Cc1ccccc1O	54416917	CHRWSWGKLOZXSB-UHFFFAOYSA-N	180.251	0.783	10	40	ACCB	
Nc1ccc(N2C(=O)CCC2=O)cc1	4240535	ZEPJTGNICKTBTQ-UHFFFAOYSA-N	190.202	0.922	10	40	ACCB	in-vitro
NCc1cc(O)c(O)c(O)c1	1574545	WHDIPFLMGHMXGP-UHFFFAOYSA-N	155.153	0.262	10	40	ACCB	
COc1ccc(CN)c(O)c1	8207372	ALHCLEQKEZOJIY-UHFFFAOYSA-N	153.181	0.860	10	40	ACCB	in-vitro
Nc1ccc(CC2=NCCN2)cc1	1592158	NTVVAXXCLZJWPT-UHFFFAOYSA-N	175.235	0.813	10	40	ACCB	
C[C@H](N=[N+]=[N-])C(N)=O	104701744	XCUXJBVOAHWMLL-REOHCLBHSA-N	114.108	0.171	10	40	ACCB	
O=Cc1cc(O)c(O)c(CC(=O)O)c1	225721810	JPIGZKCCVSMOHU-UHFFFAOYSA-N	196.158	0.537	10	40	ACCB	
N[C@@H](CC(=O)O)c1ccc(O)c(O)c1	4092810	GXKOWQKLXRMVLF-LURJTMIESA-N	197.190	0.572	10	40	ACCB	
[N-]=[N+]=NC(=N)N	104091058	FRVOXOGJJXLSSY-UHFFFAOYSA-N	85.070	0.190	10	40	ACCB	
CC[C@@H]1SC(=S)NC1=O	6003068	TXCTUJTZUFLOHH-VKHMYHEASA-N	161.251	0.913	10	40	ACCB	
O=C(O)/N=N\C(=O)O	104394794	USVVENVKYJZFMW-ARJAWSKDSA-N	118.048	0.795	10	40	ACCB	
CC[C@H]1SC(=S)NC1=O	6002187	TXCTUJTZUFLOHH-GSVOUGTGSA-N	161.251	0.913	10	40	ACCB	
[N-]=[N+]=NCCC[C@@H](N)C(=O)O	35881877	AUARUCAREKTRCL-SCSAIBSYSA-N	158.161	0.489	10	40	ACCB	
NCc1cc(O)c(O)c(CN)c1	225722680	WBXVUJXPORHXGC-UHFFFAOYSA-N	168.196	0.015	10	40	ACCB	
Oc1cc2c(cc1O)CCNCC2	13650238	LPJMTSQTVDKBCO-UHFFFAOYSA-N	179.219	0.786	10	40	ACCB	
O=C1Cc2ccc(O)c(O)c2O1	96331064	USNMMVBAVGTOIF-UHFFFAOYSA-N	166.132	0.559	10	40	ACCB	
C1CCN(/N=N\c2nnn[nH]2)CC1	16955096	NHJCCSHMYCLIES-XFXZXTDPSA-N	181.203	0.684	10	40	ACCB	
CCNC(=O)Cc1ccc(N)cc1	12480231	LKDUVXJFNWSXKG-UHFFFAOYSA-N	178.235	0.947	10	40	ACCB	in-vitro
Cc1cc(O)nc(O)c1C(=N)N	6420595	UFMARGMMVYPFDP-UHFFFAOYSA-N	167.168	0.085	10	40	ACCB	
COC(=O)c1[nH]cnc1/N=N\N(C)C	104059622	JGBCOMOYIPBHIS-KHPPLWFESA-N	197.198	0.757	10	40	ACCB	
CC(=O)C(=O)CC(=O)C(C)C	96378933	DMDSYVKWIBZBFF-UHFFFAOYSA-N	156.181	0.760	10	40	ACCB	
Oc1cc2c(cc1O)CNC2	38536748	ZRAUGZJONYATGX-UHFFFAOYSA-N	151.165	0.701	10	40	ACCB	
[N-]=[N+]=N[C@H]1CCOC[C@H]1N	218394665	FDCYPHLZIOZKQV-UHNVWZDZSA-N	142.162	0.413	10	40	ACCB	
CN(C)/C=C1\SC(=S)NC1=O	101450811	JCCSYPGGODSMLT-ARJAWSKDSA-N	188.277	0.537	10	40	ACCB	
NC(=S)Nc1ccc(N)cc1	569446	ZJLRWLYVCHKHMM-UHFFFAOYSA-N	167.237	0.924	10	40	ACCB	
COC(=O)[C@H](C)CC(=O)C=[N+]=[N-]	6471099	CVIQVPSMEFUPFG-RXMQYKEDSA-N	170.168	0.055	10	40	ACCB	
NC(=O)/C=C/c1ccc(O)c(O)c1	26283652	ZINBYEVHNDIYBV-DUXPYHPUSA-N	179.175	0.596	10	40	ACCB	biogenic
O=Cc1cc(O)cc(O)c1O	33975176	HUTITODAYBWJRG-UHFFFAOYSA-N	154.121	0.616	10	40	ACCB	
NCCCc1cccc(O)c1O	44279423	YLTKDZLYRZHTOB-UHFFFAOYSA-N	167.208	0.989	10	40	ACCB	
Nc1nonc1/N=N/c1nonc1N	100426538	YBRXRTHOHUWQLL-BQYQJAHWSA-N	196.130	0.032	10	40	ACCB	
O=C(O)/C=C\c1ccc(O)c(O)c1O	33861510	RHGWNBSOWGUGPA-RQOWECAXSA-N	196.158	0.901	10	40	ACCB	
CCNC=C1C(=O)OC(C)(C)OC1=O	100361469	IBAIJBYCJDRQID-UHFFFAOYSA-N	199.206	0.316	10	40	ACCB	
CN(C)CCN=[N+]=[N-]	42390341	XIXCIVDAWWCJJR-UHFFFAOYSA-N	114.152	0.858	10	40	ACCB	in-vitro
Oc1cccc2c1CNCCO2	107160559	SVZOUBOXWBVTIF-UHFFFAOYSA-N	165.192	0.874	10	40	ACCB	
CO[C@H]1OC[C@@H](N=[N+]=[N-])[C@@H]2O[C@@H]12	104148549	AUPBIBKFXPZNCO-MOJAZDJTSA-N	171.156	0.435	10	40	ACCB	
Nc1sccc1C(=O)NCCO	6537107	QURGKGGMCSKZIT-UHFFFAOYSA-N	186.236	0.052	10	40	ACCB	
CO[C@H]1C[C@@H](N=[N+]=[N-])[C@@H](O)[C@@H](C)O1	4990445	MCEQCNCTLXUNDM-GBNDHIKLSA-N	187.199	0.808	10	40	ACCB	
COC(=O)[C@H](N)c1cc(F)ccc1O	95639709	KMBZYMGHDIILST-MRVPVSSYSA-N	199.181	0.704	10	40	ACCB	
Cn1cc2c(cc1=O)CCN2	94986245	YVNJYIVGFDDEFX-UHFFFAOYSA-N	150.181	0.353	10	40	ACCB	in-vitro
N[C@H]1CCc2cc(O)c(O)cc2C1	3872370	ASXGAOFCKGHGMF-QMMMGPOBSA-N	179.219	0.914	10	40	ACCB	in-vitro
COc1ccc(C(=O)O)c(O)c1O	1583319	YGDRPEIHNMXLJM-UHFFFAOYSA-N	184.147	0.805	10	40	ACCB	in-vitro
CCNC(=O)CN=[N+]=[N-]	100459064	SLTCTLNGYHAZOU-UHFFFAOYSA-N	128.135	0.433	10	40	ACCB	in-vitro
C[C@@H]1SC(=S)NC1=O	5751798	CWRGNNVQJYSNKB-REOHCLBHSA-N	147.224	0.523	10	40	ACCB	
CCOC(=O)/C=C(C)/N=N/C(N)=O	14201701	DZKJGHCQIBAZFI-CMBSKSBMSA-N	185.183	0.984	10	40	ACCB	
CN(C)Cc1cc(CN)cc(O)c1O	225723430	JCVRACRJWJTTAN-UHFFFAOYSA-N	196.250	0.618	10	40	ACCB	
C[C@H](NN)c1ccc(O)cc1O	199535288	SJKJCBZTFNWJED-YFKPBYRVSA-N	168.196	0.622	10	40	ACCB	
CO[C@@H]1OC[C@@H](N=[N+]=[N-])[C@@H]2O[C@@H]21	5063297	AUPBIBKFXPZNCO-DPYQTVNSSA-N	171.156	0.435	10	40	ACCB	
NCc1c(O)cccc1O	34173928	KQJRBPCZRNNVLE-UHFFFAOYSA-N	139.154	0.557	10	40	ACCB	
Nc1ccc(N2CC[C@@H](O)C2)cc1	42783224	QSXNLJITQBHSMT-SNVBAGLBSA-N	178.235	0.840	10	40	ACCB	
[N-]=[N+]=NCCCN1C(=O)C=CC1=O	238623034	DYIKMFMZLJZAEJ-UHFFFAOYSA-N	180.167	0.612	10	40	ACCB	
CNC(=O)COc1ccc(N)cc1	19405992	JMFKWLQIGHTQHC-UHFFFAOYSA-N	180.207	0.394	10	40	ACCB	in-vitro
CNCc1cc(C(=O)OC)ccc1O	96530238	NKHAXJPBXUJGEH-UHFFFAOYSA-N	195.218	0.898	10	40	ACCB	
C[C@H](NN)c1cc(O)ccc1O	199535382	MCXVNDWSGJMKOJ-YFKPBYRVSA-N	168.196	0.622	10	40	ACCB	
Nc1ccc(OCc2nnn[nH]2)cc1	42191816	YAVHXIHLIWRSMC-UHFFFAOYSA-N	191.194	0.361	10	40	ACCB	in-vitro
Cn1cc(S(=O)(=O)N=[N+]=[N-])cn1	34669638	IXTBTXRAFVECKH-UHFFFAOYSA-N	187.184	0.419	10	40	ACCB	in-vitro
CNCCOc1ccc(N)cc1	41168073	SZPURUFKELHEJY-UHFFFAOYSA-N	166.224	0.867	10	40	ACCB	
CCOC(=O)[C@@H](O)CN=[N+]=[N-]	88270940	JWDVPDQIXXHLCY-BYPYZUCNSA-N	159.145	0.221	10	40	ACCB	in-vitro
Cc1cccc(N2NC(=O)CC2=O)c1	6302378	MYXGIWRDAZVKLC-UHFFFAOYSA-N	190.202	0.763	10	40	ACCB	
[N-]=[N+]=NCCN	5178765	CSTIZSQKHUSKHU-UHFFFAOYSA-N	86.098	0.255	10	40	ACCB	in-vitro
CN(C)Cc1cc(C=O)cc(O)c1O	225721474	FLKWCPXIMTYGQG-UHFFFAOYSA-N	195.218	0.972	10	40	ACCB	
O=C(O)c1cc(O)cc(O)c1O	6091194	JOELYYRJYYLNRR-UHFFFAOYSA-N	170.120	0.502	10	40	ACCB	
NC(=O)/C=C\c1ccc(O)c(O)c1	38865508	ZINBYEVHNDIYBV-RQOWECAXSA-N	179.175	0.596	10	40	ACCB	biogenic
COc1ccc(O)c([C@H](C)NN)c1	19389190	ZSBLDJBGFPCLRG-LURJTMIESA-N	182.223	0.925	10	40	ACCB	
C[C@@H](NN)c1ccc(O)cc1O	199535303	SJKJCBZTFNWJED-RXMQYKEDSA-N	168.196	0.622	10	40	ACCB	
COc1ccc(O)c(CNN)c1	104560043	TWWDEEIZXMTDNU-UHFFFAOYSA-N	168.196	0.364	10	40	ACCB	
COC(=O)[C@@H](N)c1ccc(O)c(O)c1	85479022	BLEDBBPEBDJXGP-QMMMGPOBSA-N	197.190	0.271	10	40	ACCB	
CCC=C1C(=O)N(C)C(=O)N(C)C1=O	1710239	SNLRHLQSQUFHFI-UHFFFAOYSA-N	196.206	0.373	10	40	ACCB	
CO[C@@H](CO)c1ccc(O)c(O)c1	87493009	YWTLCGMGZCXRMS-VIFPVBQESA-N	184.191	0.778	10	40	ACCB	biogenic
C[C@H]1SC(=S)NC1=O	5735522	CWRGNNVQJYSNKB-UWTATZPHSA-N	147.224	0.523	10	40	ACCB	
CC1=C([C@@H](C)O)C=N[S@](C)(=O)=C1	218802633	BDYCXUDXNBCWAN-JMCQJSRRSA-N	187.264	0.400	10	40	ACCB	
CNC(=O)c1ccsc1N	100213389	NQJGYNPZZDGYRM-UHFFFAOYSA-N	156.210	0.690	10	40	ACCB	in-vitro
[N-]=[N+]=NC[C@H]1CCC(=O)N1	39017163	OAVJCEIEHVAIIV-SCSAIBSYSA-N	140.146	0.575	10	40	ACCB	
N=C(N)NCc1ccc(N)cc1	20216994	PUXHWHMUFJELKM-UHFFFAOYSA-N	164.212	0.252	10	40	ACCB	
Nc1ccc(N2CC[C@H]2CO)cc1	95775580	YKJGQXWXHPMZMH-JTQLQIEISA-N	178.235	0.840	10	40	ACCB	
O[C@@H]1CSC2=[N+]1CCS2	4972322	NOWWXLMQQVFTFR-SCSAIBSYSA-N	162.259	0.167	10	40	ACCB	
COC(=O)C(C(=O)OC)=S(C)C	4536343	LSWXEHICZZAYOA-UHFFFAOYSA-N	192.236	0.033	10	40	ACCB	
[N-]=[N+]=C1C(=O)NN=C1c1ccccc1	5051954	VFABPXVWPLQVJX-UHFFFAOYSA-N	186.174	0.191	10	40	ACCB	
COc1cc(CN)cc(CN)c1O	225722648	OIYAKWIGDGYMJS-UHFFFAOYSA-N	182.223	0.318	10	40	ACCB	
NCC(=O)c1ccc(O)c(O)c1	37629258	CNFQARFTXUBHJY-UHFFFAOYSA-N	167.164	0.239	10	40	ACCB	
CC[C@@H](NN)c1c(O)cc(O)cc1O	104557776	OLWXPIJISIVRJG-ZCFIWIBFSA-N	198.222	0.718	10	40	ACCB	
CN1C[C@H](CN=[N+]=[N-])CC1=O	686837318	FRANEWSMXACCSK-YFKPBYRVSA-N	154.173	0.775	10	40	ACCB	
O=C(O)Cc1cc(O)c(O)c(O)c1	6091260	DOUMISZLKFGEAX-UHFFFAOYSA-N	184.147	0.431	10	40	ACCB	biogenic,in-vitro
COc1cc(C=O)c(OC)c(O)c1O	14988390	NZMCTQRHWZGAFA-UHFFFAOYSA-N	198.174	0.928	10	40	ACCB	
[N-]=[N+]=NC[C@@]1(O)CN2CCC1CC2	90211613	GPVRURZFCWJPCB-MRVPVSSYSA-N	182.227	0.753	10	40	ACCB	
C[C@H]1SC(=S)N(N)C1=O	2798508	QUTORNAFWGLBSA-UWTATZPHSA-N	162.239	0.109	10	40	ACCB	
Cn1nnc(-c2ccc(O)c(O)c2)n1	14951171	KWOMBEZUYJKPHE-UHFFFAOYSA-N	192.178	0.288	10	40	ACCB	
CS(=O)(=O)CCc1ccc(N)cc1	38063845	NLERVLSISLIWJW-UHFFFAOYSA-N	199.275	0.856	10	40	ACCB	in-vitro
CCNC(=O)COc1ccc(N)cc1	12526559	SWUUNYGVCQZKHM-UHFFFAOYSA-N	194.234	0.784	10	40	ACCB	in-vitro
Nc1ccc(N2C(=O)CNC2=O)cc1	19413989	XIWBHPJKSGGQQJ-UHFFFAOYSA-N	191.190	0.325	10	40	ACCB	in-vitro
N[C@H](C(=O)O)c1cc(O)ccc1O	72191049	YJVLTUAAYZRZML-ZETCQYMHSA-N	183.163	0.182	10	40	ACCB	
O=Cc1cc(C=O)c(O)c(O)c1O	75575830	RUJNFDVEPQRMOS-UHFFFAOYSA-N	182.131	0.428	10	40	ACCB	
CCc1cc(C=S(C)(C)=O)ncn1	218795331	FIWFZDPMXJLMLL-UHFFFAOYSA-N	198.291	0.733	10	40	ACCB	
Nc1ccc2nonc2c1N	160421	SHWDQDBUVFATHY-UHFFFAOYSA-N	150.141	0.387	10	40	ACCB	
O=C(OCCO)c1ccc(O)c(O)c1	1747221	FPUXYDAACHRKET-UHFFFAOYSA-N	198.174	0.247	10	40	ACCB	
Cc1cc(O)c(O)cc1CCN	36489899	LLODXZAKBIVLEO-UHFFFAOYSA-N	167.208	0.907	10	40	ACCB	
NC(=O)NC(=O)Cc1ccc(N)cc1	1729601	ZJTMUTVGNRBZFU-UHFFFAOYSA-N	193.206	0.006	10	40	ACCB	
NS(=O)(=O)Nc1ccc(O)cc1	13488097	WJBILEYAOOGDFI-UHFFFAOYSA-N	188.208	0.008	10	40	ACCB	
CO[C@H]1C[C@@H](N=[N+]=[N-])[C@H](O)[C@H](C)O1	4990448	MCEQCNCTLXUNDM-BDVNFPICSA-N	187.199	0.808	10	40	ACCB	
NC(=O)c1ccc(/N=N/O)nc1	6536584	SRISILIZQNWZEP-UHFFFAOYSA-N	166.140	0.653	10	40	ACCB	
O=C(O)c1ccc(C(=O)O)c(O)c1O	337530	OHLSHRJUBRUKAN-UHFFFAOYSA-N	198.130	0.494	10	40	ACCB	in-vitro
Nc1ccc(-n2nnnc2S)cc1	6257545	YIRRAGHBDDIANU-UHFFFAOYSA-N	193.235	0.533	10	40	ACCB	
CN(C)Cc1cc(CN)cc(N)c1O	225723585	OWAUEKQXJQHYEW-UHFFFAOYSA-N	195.266	0.495	10	40	ACCB	
O=C1O[C@@H]2CC=C[C@H]2/C1=C\O	100210111	IFWDODLFYRKCQR-LGKUNXSESA-N	152.149	0.930	10	40	ACCB	
[N-]=[N+]=NCC(O)CN=[N+]=[N-]	3953935	MNVPEHHHGCEGFZ-UHFFFAOYSA-N	142.122	0.968	10	40	ACCB	biogenic,in-vitro
CC1=C/C(=C/N(C)C)C(=O)O1	29763723	XLSZOIGPOCECOQ-ALCCZGGFSA-N	153.181	0.893	10	40	ACCB	
C[C@H]1NC(=O)N=C(O)C1=S	2044456	LSQMQHRHCMXGGO-UWTATZPHSA-N	158.182	0.425	10	40	ACCB	
[N-]=[N+]=NCCOc1nonc1N	5368997	QZPHFUNHUWRBHN-UHFFFAOYSA-N	170.132	0.341	10	40	ACCB	
O=C(O)c1cc(O)c(O)c([N+](=O)[O-])c1	27977563	HDPSONAKHMNQPA-UHFFFAOYSA-N	199.118	0.704	10	40	ACCB	
C[C@@H](NN)c1ccccc1O	19387047	JRLBZFUVPUDAIB-ZCFIWIBFSA-N	152.197	0.917	10	40	ACCB	
NCc1cc(O)c(O)cc1O	90608806	BHUFLVAXHNGAPA-UHFFFAOYSA-N	155.153	0.262	10	40	ACCB	
COC(=O)Cc1cccc(O)c1O	606241502	ZYDXGEDHRLXIPF-UHFFFAOYSA-N	182.175	0.813	10	40	ACCB	
COc1cccc(CN)c1O	22142598	CLJHZQFAKIIMBA-UHFFFAOYSA-N	153.181	0.860	10	40	ACCB	in-vitro
Nc1ccc(OCCOCCO)cc1	40228517	CJGYVGZZQMVWBL-UHFFFAOYSA-N	197.234	0.657	10	40	ACCB	
CC[C@@H]1O[C@H](C)C(=O)C1=O	135816423	LTKFCOCLMSIIMA-UHNVWZDZSA-N	142.154	0.322	10	40	ACCB	
NCCc1cc(O)c(O)cc1F	6091107	WPKXGJXEAGYSBQ-UHFFFAOYSA-N	171.171	0.738	10	40	ACCB	
N[C@H](CC(=O)O)c1ccc(O)c(O)c1	4092808	GXKOWQKLXRMVLF-ZCFIWIBFSA-N	197.190	0.572	10	40	ACCB	
COC(=O)[C@@H](N)c1ccccc1O	38476046	RWNAZSKIOHFTBS-QMMMGPOBSA-N	181.191	0.565	10	40	ACCB	in-vitro
[N-]=[N+]=NC1=NCCN1	4722293	IMKJGYGYFJMUAM-UHFFFAOYSA-N	111.108	0.256	10	40	ACCB	
Nc1ccc(S(=O)(=O)O)cc1O	43828246	HCEYSAVOFADVMD-UHFFFAOYSA-N	189.192	0.221	10	40	ACCB	
CN(C)/N=N\c1c[nH]nc1C(N)=O	104119226	MGWAKKKDJQVXDN-LUAWRHEFSA-N	182.187	0.069	10	40	ACCB	
Nc1ccc(C2=NNC(=O)CO2)cc1	34354714	GULMALYPRWHMKP-UHFFFAOYSA-N	191.190	0.077	10	40	ACCB	
C[C@H](NN)c1ccc(O)c(O)c1O	104570123	VDIAKPBPLIGEBW-BYPYZUCNSA-N	184.195	0.328	10	40	ACCB	
O=C(O)c1c(O)nc(O)c2c1CCC2	1531862483	VIUQFDVCHMARKA-UHFFFAOYSA-N	195.174	0.680	10	40	ACCB	
CN(Cc1ccc(N)cc1)C(=N)N	1857793421	DZWYNBLMNPRARB-UHFFFAOYSA-N	178.239	0.594	10	40	ACCB	
C[C@@H](NN)c1cc(O)ccc1O	199535400	MCXVNDWSGJMKOJ-RXMQYKEDSA-N	168.196	0.622	10	40	ACCB	
C1CN(/N=N/N2CCC2)C1	1576364	AWLPUHLEODYMHA-BQYQJAHWSA-N	140.190	0.680	10	40	ACCB	
CN1CCN(CCN=[N+]=[N-])CC1	42415739	HTQPBMYIQDVJAZ-UHFFFAOYSA-N	169.232	0.544	10	40	ACCB	
NCc1cc(N)ccc1O	2526840	PZKNKZNLQYKXFV-UHFFFAOYSA-N	138.170	0.433	10	40	ACCB	
CN(C)c1ccc2c(c1)NC(=O)[C@@H]2N	36194218	DGFGYRXCDBUGNQ-SECBINFHSA-N	191.234	0.705	10	40	ACCB	
O[C@H]1CSC2=[N+]1CCS2	1720997	NOWWXLMQQVFTFR-BYPYZUCNSA-N	162.259	0.167	10	40	ACCB	
CC(C)=[N+]=[N-]	5167661	IHDRXDWUDBSDAN-UHFFFAOYSA-N	70.095	0.697	10	40	ACCB	
O=Cc1ccc(O)c(O)c1[N+](=O)[O-]	13730965	UICJHWULOYPREF-UHFFFAOYSA-N	183.119	0.819	10	40	ACCB	in-vitro
COc1cc(CN)cc(O)c1O	104393289	FQXGPLOPHTVIQG-UHFFFAOYSA-N	169.180	0.565	10	40	ACCB	
Cc1c(C(=O)O)cc(O)c(O)c1O	59431002	CFOCOVNPZDVGDV-UHFFFAOYSA-N	184.147	0.810	10	40	ACCB	
N=C(N=NC(=N)NCl)NCl	604937249	PMPQRINMBYHVSP-UHFFFAOYSA-N	183.002	0.795	10	40	ACCB	
NC1=NNC(=O)/C1=C\c1ccccc1	8628590	GTLSGCLWWCKKER-VURMDHGXSA-N	187.202	0.472	10	40	ACCB	
COC(=O)[C@H](N)Cc1ccc(N)cc1	13346562	VWHHEDIHZWZRTF-SECBINFHSA-N	194.234	0.312	10	40	ACCB	
COc1ccc([C@H](N)C(=O)O)c(O)c1	72191124	JXYQAMXHPSCSGC-QMMMGPOBSA-N	197.190	0.485	10	40	ACCB	
CNC(=O)c1cccc(O)c1O	5996204	SFEXCINGPWYZRG-UHFFFAOYSA-N	167.164	0.457	10	40	ACCB	
Nc1ccc(-n2cc(CO)nn2)cc1	62430682	XZKSEAXZAGUKNI-UHFFFAOYSA-N	190.206	0.342	10	40	ACCB	in-vitro
[N-]=[N+]=NCC(=O)[C@@H]1CCOC1	164986791	OOIFYGALJTXYOI-RXMQYKEDSA-N	155.157	0.902	10	40	ACCB	
Oc1ccc(O)c2c1CNC[C@H]2O	24717680	LQGQUVMXXUHCST-MRVPVSSYSA-N	181.191	0.234	10	40	ACCB	
Nc1ccc(OC(=O)CO)cc1	200403627	MZJWIVHTYMCLDJ-UHFFFAOYSA-N	167.164	0.167	10	40	ACCB	
O=C1O[C@@H]2CC=C[C@@H]2/C1=C\O	100210114	IFWDODLFYRKCQR-ZHKGWFKGSA-N	152.149	0.930	10	40	ACCB	
COc1c(C=O)cc(O)c(O)c1OC	15107095	HIFQHMFGULDFSG-UHFFFAOYSA-N	198.174	0.928	10	40	ACCB	
Oc1cccc2c1CNC[C@H]2O	39243584	VOVOOLZOADWHLB-SECBINFHSA-N	165.192	0.529	10	40	ACCB	in-vitro
CN(C)C(=O)COc1ccc(N)cc1	1669742	OKAMTSBFXRCKAS-UHFFFAOYSA-N	194.234	0.736	10	40	ACCB	in-vitro
CC1=C([C@@H](C)O)C=N[S@@](C)(=O)=C1	218802783	BDYCXUDXNBCWAN-KRTXAFLBSA-N	187.264	0.400	10	40	ACCB	
CCN(CC)/[N+]([O-])=N/O	101101587	FOSISNXVGQBIAP-ALCCZGGFSA-N	133.151	0.595	10	40	ACCB	
Nc1ccc(NC(=O)CO)cc1	36949449	GTHQXNIEPWGIMQ-UHFFFAOYSA-N	166.180	0.200	10	40	ACCB	
COC(=O)N=NC(=O)OC	256272689	NCBFTYFOPLPRBX-UHFFFAOYSA-N	146.102	0.971	10	40	ACCB	
COCCN=[N+]=[N-]	39318504	MQUOOEBCMHJVBN-UHFFFAOYSA-N	101.109	0.943	10	40	ACCB	
CN(C)Cc1cc(CN)ccc1O	108369582	PNGIPLHNNCFGMG-UHFFFAOYSA-N	180.251	0.913	10	40	ACCB	
N[C@@H](C(=O)O)c1cc(O)ccc1O	35564980	YJVLTUAAYZRZML-SSDOTTSWSA-N	183.163	0.182	10	40	ACCB	
c1nc(/N=N\c2nc[nH]n2)n[nH]1	5045644	SXJKGEUJDQCWEV-QXMHVHEDSA-N	164.132	0.338	10	40	ACCB	
[N-]=[N+]=NCC1(O)CCOCC1	196611528	MCJMVTOKZADIAN-UHFFFAOYSA-N	157.173	0.838	10	40	ACCB	
O=C(O)c1c(F)ccc(O)c1O	90685655	LDVNZXZKWHFOMJ-UHFFFAOYSA-N	172.111	0.935	10	40	ACCB	in-vitro
OCCNCc1ccccc1O	1688931	DDNZKESRAINYTI-UHFFFAOYSA-N	167.208	0.474	10	40	ACCB	
c1n[nH]c(/N=N/c2ncn[nH]2)n1	101042258	SXJKGEUJDQCWEV-VAWYXSNFSA-N	164.132	0.338	10	40	ACCB	
N[C@@H](CC(=O)O)c1cc(O)ccc1O	44197166	PFOZQXQJMPCGIB-ZETCQYMHSA-N	197.190	0.572	10	40	ACCB	
COC(=O)/C(=C\O)C(OC)OC	113933936	HXJYQEAKVUQQLM-SNAWJCMRSA-N	176.168	0.220	10	40	ACCB	
O=C(O)Cc1nnc2ccccc2n1	2021772	BFLNXWWHKYAJCP-UHFFFAOYSA-N	189.174	0.652	10	40	ACCB	
[N-]=[N+]=NCC1CNC1	238855485	SBMPMMCWLNFXAV-UHFFFAOYSA-N	112.136	0.516	10	40	ACCB	in-vitro
Nc1ccc(C[C@@H]2COC(=O)N2)cc1	2524856	WNAVSKJKDPLWBD-SECBINFHSA-N	192.218	0.920	10	40	ACCB	
CN(CC(N)=O)c1ccc(N)cc1	20374445	MJIFWEZHYVPLNC-UHFFFAOYSA-N	179.223	0.190	10	40	ACCB	
C[C@H](NN)c1ccccc1O	19387049	JRLBZFUVPUDAIB-LURJTMIESA-N	152.197	0.917	10	40	ACCB	
[N-]=[N+]=NCCOCCOCCON	238592522	GCURLNTZWQFVMK-UHFFFAOYSA-N	190.203	0.220	10	40	ACCB	
CCn1nc(N)c2c(O)nc(O)cc21	9593151	IPNMTZUSSLRZHU-UHFFFAOYSA-N	194.194	0.445	10	40	ACCB	
CN(C)/N=N/c1c[nH]nc1C(N)=O	16932296	MGWAKKKDJQVXDN-PKNBQFBNSA-N	182.187	0.069	10	40	ACCB	
N[C@H](C(=O)O)c1ccc(O)c(O)c1	2018402	ZBWTWPZGSGMRTG-ZETCQYMHSA-N	183.163	0.182	10	40	ACCB	in-vitro
Nc1ccc(NC=O)cc1	34291127	MUQQKIMNQFFGRV-UHFFFAOYSA-N	136.154	0.837	10	40	ACCB	
Nc1ccc(CCNCCO)cc1	5420770	LHISABQPMWXWCC-UHFFFAOYSA-N	180.251	0.393	10	40	ACCB	in-vitro
O=C1C(=O)C2CCC1CC2	32213818	WJSSILYUTTWPSP-UHFFFAOYSA-N	138.166	0.945	10	40	ACCB	
NCc1cc(O)c(O)c(CC(=O)O)c1	225724194	OAHXOOUDMTUMTL-UHFFFAOYSA-N	197.190	0.184	10	40	ACCB	
Oc1cccc(-c2nnn[nH]2)c1O	14988486	PWSAAUPSVDHUCC-UHFFFAOYSA-N	178.151	0.278	10	40	ACCB	
COc1ccc(O)c(CN)c1	20083515	HURFIFVKMMRHHO-UHFFFAOYSA-N	153.181	0.860	10	40	ACCB	in-vitro
O=C(O)[C@@H]1Cc2cc(O)c(O)cc2N1	4096841	JDWYRSDDJVCWPB-LURJTMIESA-N	195.174	0.519	10	40	ACCB	endogenous,in-man
Nc1ccc(-n2nncc2CO)cc1	72186926	CFVGYDYEZRTVAT-UHFFFAOYSA-N	190.206	0.342	10	40	ACCB	
O=Cc1ccc(C=O)c(O)c1O	34578645	RDXRJTTYBZXJNE-UHFFFAOYSA-N	166.132	0.723	10	40	ACCB	
Nc1ccc(Cn2ccnn2)cc1	1611195	CUSKJWJUMHRIHA-UHFFFAOYSA-N	174.207	0.909	10	40	ACCB	
CC1=C([C@H](C)O)C=N[S@](C)(=O)=C1	218802717	BDYCXUDXNBCWAN-JVXZTZIISA-N	187.264	0.400	10	40	ACCB	
[N-]=[N+]=NCC1=CCN2CC[C@@H](O)[C@H]12	5182250	PTIMZJADHBMYDW-SFYZADRCSA-N	180.211	0.672	10	40	ACCB	
CO/C=C1\SC(=S)N(C)C1=O	226795655	SREYXTYVJYOXSK-ARJAWSKDSA-N	189.261	0.964	10	40	ACCB	
COC(=O)CCOCCN=[N+]=[N-]	398677512	LAQALTVGFQMCEV-UHFFFAOYSA-N	173.172	0.876	10	40	ACCB	
Cc1nnn(-c2ccc(N)cc2)n1	72209412	ADRHVEKADLWUGK-UHFFFAOYSA-N	175.195	0.553	10	40	ACCB	
CC(=O)OC/N=[N+](\C)[O-]	2022019	BELPJCDYWUCHKF-AATRIKPKSA-N	132.119	0.099	10	40	ACCB	
COC(=O)[C@@](C)(O)CN=[N+]=[N-]	22049550	IFZQXKZFIXWPKR-YFKPBYRVSA-N	159.145	0.221	10	40	ACCB	in-vitro
N[C@@H](Cc1cccc(O)c1O)C(=O)O	13351377	NATUQRGCLABGAL-LURJTMIESA-N	197.190	0.052	10	40	ACCB	
C[C@@H](O)CN=[N+]=[N-]	39336426	YKPFXAHKQLQHCJ-GSVOUGTGSA-N	101.109	0.678	10	40	ACCB	
NCc1cc(C=O)cc(O)c1O	225721159	PPISIMFDPPXJML-UHFFFAOYSA-N	167.164	0.369	10	40	ACCB	
Nc1ccc(COCCO)cc1	19870607	KCEUZSSHEIYWEN-UHFFFAOYSA-N	167.208	0.778	10	40	ACCB	
Cc1cc(C=S(C)(C)=O)nc(C)n1	218788564	CNJLLJMEFBPOOP-UHFFFAOYSA-N	198.291	0.788	10	40	ACCB	
C1CN(/N=N\N2CCC2)C1	104218183	AWLPUHLEODYMHA-FPLPWBNLSA-N	140.190	0.680	10	40	ACCB	
O=Cc1cc(O)c(O)c(C=O)c1	13481372	YZJVWIUMDDXVEA-UHFFFAOYSA-N	166.132	0.723	10	40	ACCB	
COc1ccc([C@@H](N)C(=O)O)c(O)c1	82909846	JXYQAMXHPSCSGC-MRVPVSSYSA-N	197.190	0.485	10	40	ACCB	
CO/N=[N+](\O)C(C)/[N+](O)=N/OC	225410113	SEXBUBXPPXQKRL-UHFFFAOYSA-N	180.164	0.163	10	40	ACCB	
O=C1CC(c2ccccc2O)=NN1	100836981	PKRMXFQTESAARM-UHFFFAOYSA-N	176.175	0.616	10	40	ACCB	
C[C@@H](N=[N+]=[N-])C(N)=O	104701747	XCUXJBVOAHWMLL-UWTATZPHSA-N	114.108	0.171	10	40	ACCB	
NCc1c(O)cccc1F	44250300	CLICUVYVKPHOAC-UHFFFAOYSA-N	141.145	0.990	10	40	ACCB	in-vitro
Nc1cc(O)c(O)c(C(=O)O)c1	90598152	GIGDAMOOQZMWMC-UHFFFAOYSA-N	169.136	0.378	10	40	ACCB	
NCc1ccc(N2CCNCC2)cc1	44248902	AMMWIBNKEHSGDR-UHFFFAOYSA-N	191.278	0.555	10	40	ACCB	in-vitro
NCc1cc(C(=O)O)cc(O)c1O	225722401	QKUUMJBZLPQTPQ-UHFFFAOYSA-N	183.163	0.255	10	40	ACCB	
CCOC(=O)[C@H](O)CN=[N+]=[N-]	88270937	JWDVPDQIXXHLCY-SCSAIBSYSA-N	159.145	0.221	10	40	ACCB	in-vitro
CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@@H]2O[C@@H]21	5066652	YOGMEMHUMCXHDA-OMMKOOBNSA-N	171.156	0.435	10	40	ACCB	
Nc1ccc(C2=NNC(=O)CC2)cc1	40094	XMTUHSIIBGFSTQ-UHFFFAOYSA-N	189.218	0.883	10	40	ACCB	in-vitro
Oc1ccc(O)c2c1CNC[C@@H]2O	24717683	LQGQUVMXXUHCST-QMMMGPOBSA-N	181.191	0.234	10	40	ACCB	
NCc1ccc(N)cc1O	40435223	VFLWNTBCFKHUNS-UHFFFAOYSA-N	138.170	0.433	10	40	ACCB	
COC(=O)[C@@H](N)c1cc(F)ccc1O	95639413	KMBZYMGHDIILST-QMMMGPOBSA-N	199.181	0.704	10	40	ACCB