smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(O)/C=C/C(=O)NNC(=O)CCC(=O)NCc1ccccc1	4523981	RSTHWLNPGDUMKM-CMDGGOBGSA-N	319.317	-0.129	50	40	DBGB	
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Br)[C@H]2S1(=O)=O	39331820	PRRXJFSPPODDDK-ALEPSDHESA-N	312.141	-0.422	50	40	DBGB	in-vitro
Cc1ccc(OCC(=O)NN=C2C(=O)NC(=O)NC2=O)c(C)c1	3038391	XJKACRSDUPJFGJ-UHFFFAOYSA-N	318.289	-0.480	50	40	DBGB	
COc1ccc(NC(=O)C(=O)NNC(=N)Cn2cncn2)cc1	3128085	WTPFNCUSPIUSAU-UHFFFAOYSA-N	317.309	-0.477	50	40	DBGB	
C/C(CC(=O)Nc1ccccc1C)=N\NC(=O)C(=O)NCCO	4387208	RQXPRQARAPVNCQ-WOJGMQOQSA-N	320.349	-0.076	50	40	DBGB	
COc1ccc(C(=O)NN[C@@H]2CC(=O)N(N(C)C)C2=O)cc1	102060154	CBVCHQATJFZNMT-LLVKDONJSA-N	306.322	-0.466	50	40	DBGB	
O=C(NNC(=O)c1cnccn1)c1ccc(-n2cnnn2)cc1	7654708	QWIOGRVVBMYMBY-UHFFFAOYSA-N	310.277	-0.473	50	40	DBGB	
NNC(=O)[C@]12[C@H]3[C@@H]4[C@@H]1[C@@H]1[C@@H]2[C@@H]3[C@]1(Br)C41OCCO1	239562629	HJFQPSKNVNPHCA-VNTCOBBASA-N	313.151	-0.395	50	40	DBGB	
COc1ccc2c(c1)[n+]([O-])c(/C(C)=N\NC(=O)CC#N)c[n+]2[O-]	17197206	SFQMHXZGQMNMLT-SXGWCWSVSA-N	315.289	-0.131	50	40	DBGB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NN)CC2)cc1	36724738	SFWJLGDQJCJPQQ-UHFFFAOYSA-N	312.395	-0.709	50	40	DBGB	
C[C@H]1O[C@@H](NNC(=O)c2ccc(Cl)cc2)[C@@H](O)[C@@H](O)[C@H]1O	5356190	OAIYFOLWCRGYHD-ALMGWZEESA-N	316.741	-0.598	50	40	DBGB	
CC(C)C(=O)NNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2	12884990	XQJYFDYEHMGXQB-UHFFFAOYSA-N	313.335	-0.017	50	40	DBGB	
Cc1ccc(/C=N/NC(=O)C(=O)NCCN2CCOCC2)cc1	59483818	DIJHEJKNOTWMLA-LDADJPATSA-N	318.377	-0.106	50	40	DBGB	
CNC(=S)NNC(=O)c1ccc(NNC(=S)NC)cc1	16185825	QCXRZGAOSWNPNO-UHFFFAOYSA-N	312.424	-0.154	50	40	DBGB	
NNC(=O)C12C3[C@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2	101024877	HJFQPSKNVNPHCA-OJEJGULLSA-N	313.151	-0.395	50	40	DBGB	
COCCNC(=O)C(=O)N/N=C/c1ccc2c(c1)OCCO2	5511721	AEGZLKWGDOXDBG-CXUHLZMHSA-N	307.306	-0.330	50	40	DBGB	
COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1cccnc1	100527462	PZPSADSBYVVMRL-VCHYOVAHSA-N	321.337	-0.335	50	40	DBGB	
NNC(=O)C12C3[C@@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2	100716904	HJFQPSKNVNPHCA-RASWZSJKSA-N	313.151	-0.395	50	40	DBGB	
NNC(=O)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	3061417	KWWVQECDQLUTOI-UHFFFAOYSA-N	302.312	-0.357	50	40	DBGB	
CC(C)NC(=O)C(=O)NNS(=O)(=O)c1cc(F)cc(F)c1	14076169	OBPYOFXFGPVSPU-UHFFFAOYSA-N	321.305	-0.201	50	40	DBGB	
Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)NN)C(=O)O)cc1	2045613	WVAWTPGNFUMFJM-JTQLQIEISA-N	315.351	-0.503	50	40	DBGB	
O[C@@H]1CO[C@H](CCl)O[C@@H]1[C@H]1O[C@H](CCl)OC[C@H]1O	5201932	CPQSIZCVHYOGCK-AIGBEWNKSA-N	303.138	-0.331	50	40	DBGB	
O=c1n(CCCl)c(=O)n(CCCl)c(=O)n1CCCl	1676929	XVNBMCIQCILWHP-UHFFFAOYSA-N	316.572	-0.112	50	40	DBGB	
Cn1c(NNC(=O)c2ccccc2[N+](=O)[O-])cc(=O)n(C)c1=O	2706517	MTISFLFXRWVTKT-UHFFFAOYSA-N	319.277	-0.251	50	40	DBGB	
NNC(=O)[C@@]1(CCCCC(=O)O)SC[C@@H]2NC(=O)N[C@@H]21	59538541	GVDYMOGTIAXJMS-RASWFIQWSA-N	302.356	-0.843	50	40	DBGB	
C[C@@H]1O[C@H](NNC(=O)c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@H]1O	253570738	OAIYFOLWCRGYHD-BIZMUJKRSA-N	316.741	-0.598	50	40	DBGB	
C=CCc1cccc(/C=N/NC(=O)Cn2nnc(N)n2)c1O	547655	BAMQQMYWYAVMBO-VIZOYTHASA-N	301.310	-0.160	50	40	DBGB	
CC(=O)NNC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1	23198879	RIBNEAMSJAGCJS-UHFFFAOYSA-N	318.333	-0.290	50	40	DBGB	
NNC(=O)CCC(=O)N/N=C1\C(=O)Nc2ccc(Cl)cc21	27986340	QYWVSGVEQMXFSD-UHFFFAOYSA-N	309.713	-0.118	50	40	DBGB	
Nc1nnnn1CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Cl	3043475	ZCUYLRAQCLCTIU-YIXHJXPBSA-N	324.688	-0.033	50	40	DBGB	
COc1ccc(C(=O)NN[C@H]2CC(=O)N(N(C)C)C2=O)cc1	3151589	CBVCHQATJFZNMT-NSHDSACASA-N	306.322	-0.466	50	40	DBGB	
COCCCNC(=O)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O	4600500	XXBVFILFOITXNX-OVCLIPMQSA-N	324.293	-0.097	50	40	DBGB	
O=C(Cc1ccccc1)NNC=C1C(=O)NC(=S)NC1=O	3067004	SRBNOBHUVKDPGI-UHFFFAOYSA-N	304.331	-0.735	50	40	DBGB	
Nc1nnnn1CC(=O)N/N=C/c1cn[nH]c1-c1ccccc1	16491851	LFYPCUTWXHMLKP-GIDUJCDVSA-N	311.309	-0.204	50	40	DBGB	
CN1C(=O)C(=CNNC(=O)c2ccccc2O)C(=O)N(C)C1=O	4857968	BWJVKLCLADOOFM-UHFFFAOYSA-N	318.289	-0.439	50	40	DBGB	
COc1cccc(C=NNC(=O)CNS(=O)(=O)N(C)C)c1	15938236	XNFPICKTWWTVQG-UHFFFAOYSA-N	314.367	-0.459	50	40	DBGB	
CS(=O)(=O)N[C@H](CCl)[C@H](CCl)NS(C)(=O)=O	1592238	NLWMFMPCBFRHIV-OLQVQODUSA-N	313.228	-0.700	50	40	DBGB	
COc1ccc(C(=O)N/N=C(\C)c2c(O)[nH]c(=O)[nH]c2=O)cc1	36685796	IZACHNLQMPSBNZ-REZTVBANSA-N	318.289	-0.069	50	40	DBGB	
O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1Cl	56013	QNFLVBZNLVLEQM-MKMNVTDBSA-N	307.697	-0.196	50	40	DBGB	
CN(C)S(=O)(=O)NCC(=O)NN=Cc1ccc(F)cc1	6645806	XJXXYOWCTUBXAT-UHFFFAOYSA-N	302.331	-0.328	50	40	DBGB	
O=C(N/N=C/c1cc(=O)[nH]c(=O)[nH]1)c1ccc2c(c1)OCCO2	34165	FFWOOEDBAFVFTE-VIZOYTHASA-N	316.273	-0.402	50	40	DBGB	
O=C(C[C@H]1SC(=O)NC1=O)NNC(=O)c1ccccc1O	1237866	MRSYTSMPTIJMHG-MRVPVSSYSA-N	309.303	-0.105	50	40	DBGB	
O=C(CN1CCSC1=O)NNC(=O)c1cc([N+](=O)[O-])c[nH]1	9952952	CPKHFNXSTVMPOY-UHFFFAOYSA-N	313.295	-0.147	50	40	DBGB	
CC(C)(C)c1nnc(NNC(=O)c2ccncc2)n(N)c1=O	2392017	INKXIQZGVAUKHL-UHFFFAOYSA-N	303.326	-0.199	50	40	DBGB	
COCCNC(=O)C(=O)N/N=C/c1cccc(OC)c1OC	3059955	VJORDGSJJCTYQF-CXUHLZMHSA-N	309.322	-0.084	50	40	DBGB	
C/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](C)C=2C(=O)OCC	5458082	GCWVEYMQTNBYJX-CPLNQPMESA-N	305.359	-0.275	50	40	DBGB	
C/C(=N\NC(=O)Cn1nnnc1N)c1ccc([N+](=O)[O-])cc1	13552515	XFRGJJOJZXVUHI-NTUHNPAUSA-N	304.270	-0.296	50	40	DBGB	
C[C@H](Cl)Cn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C	4277660	IESMDKXJUZPNOA-ZETCQYMHSA-N	315.761	-0.535	50	40	DBGB	
CCOc1ccc(/C=N/NC(=O)Cn2nnnc2N)cc1OC	63673	OOEDDUAATSRCAO-VIZOYTHASA-N	319.325	-0.187	50	40	DBGB	
C[C@H](Sc1nnc(S[C@@H](C)C(=O)NN)s1)C(=O)NN	2254701	FWIUBIQHYDKZBO-IMJSIDKUSA-N	322.441	-0.521	50	40	DBGB	
C/C(NNC(=O)c1cnn(C)c1)=C1/C(=O)NC(=O)SC1=O	101540304	CPGYRGVTDIISEJ-FNORWQNLSA-N	309.307	-0.562	50	40	DBGB	
COc1cc(/C=N/NC(N)=O)c(OC)cc1/C=N/NC(N)=O	16194724	YFDPZIBLDFHKIP-IAGONARPSA-N	308.298	-0.292	50	40	DBGB	
CN1C(=O)/C(=C/NNC(=O)c2ccccc2O)C(=O)N=C1O	6856126	LVFFEVSKEYDKFI-SOFGYWHQSA-N	304.262	-0.577	50	40	DBGB	
CN(C)c1ccc(/C=N/NC(=O)Cc2nnc(=O)[nH]c2O)cc1	94447	BGVKWUWMVCLWGM-OVCLIPMQSA-N	316.321	-0.371	50	40	DBGB	biogenic,in-vitro
NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	3263717	PMVFBHGLLLDCPU-UHFFFAOYSA-N	313.379	-0.370	50	40	DBGB	
CCOc1cc(C(=O)NN)ccc1OCC(=O)N1CCOCC1	226360693	FMUKTVCAFUBPFU-UHFFFAOYSA-N	323.349	-0.074	50	40	DBGB	
O[C@H](CBr)[C@H](O)[C@@H](O)[C@@H](O)CBr	8552274	VFKZTMPDYBFSTM-FSIIMWSLSA-N	307.966	-0.780	50	40	DBGB	biogenic
C[C@@H]1O[C@@H](OCCI)[C@@H](O)[C@H](O)[C@@H]1O	258834251	ORLOTIUNAYRCFE-FMGWEMOISA-N	318.107	-0.735	50	40	DBGB	
C=CCNC(=O)C(=O)N/N=C/c1ccc(OCC(N)=O)cc1	408829405	FWMZYAROGPEWTO-CAOOACKPSA-N	304.306	-0.697	50	40	DBGB	
O=C(NNC(=O)[C@@H]1COc2ccccc2O1)C1=COCCO1	21344637	GAPWSZPKSXMKCU-LBPRGKRZSA-N	306.274	-0.138	50	40	DBGB	
NNC(=O)c1cnc(CCN2C(=O)c3ccccc3C2=O)nc1	225324850	XSLYNSBMPFWSSR-UHFFFAOYSA-N	311.301	-0.081	50	40	DBGB	
CS(=O)(=O)OC[C@H](O)[C@H](O)CI	1721554	HOSHMKJUNNYSNM-UHNVWZDZSA-N	310.109	-0.881	50	40	DBGB	
Cc1ccc(/C=N\NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1	31776247	QQGVZNWZVOQRBQ-NVNXTCNLSA-N	301.306	-0.150	50	40	DBGB	
O=c1[nH]c(=O)n2n1C[C@H](Br)[C@@H](Br)C2	1664457	VBNWSFQZXDBEOH-IMJSIDKUSA-N	312.949	-0.121	50	40	DBGB	
O=C(CBr)NCCCC(=O)ON1C(=O)CCC1=O	100266205	WGUGPAFUMQBBJL-UHFFFAOYSA-N	321.127	-0.115	50	40	DBGB	
CN(C(=O)CCl)[C@H]1CS(=O)(=O)C[C@H]1OC(=O)CCl	217384109	GXRZBTNGYRVSJN-NKWVEPMBSA-N	318.178	-0.369	50	40	DBGB	
C=CCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)OC)cc1	58873390	WEMLQCFEZFUHHX-RQZCQDPDSA-N	319.317	-0.009	50	40	DBGB	
C=CCNC(=O)CC(=O)N/N=C\c1ccc(OCC(N)=O)cc1	59960448	SNOXJVGZUIGTLP-NVMNQCDNSA-N	318.333	-0.307	50	40	DBGB	
O=C(NN[C@@H]1CS(=O)(=O)C[C@@H]1O)c1ccccc1Cl	256030989	WTEIURMLRCZKAA-ZJUUUORDSA-N	304.755	-0.268	50	40	DBGB	
C[C@H](Sc1nnc(S[C@H](C)C(=O)NN)s1)C(=O)NN	13756060	FWIUBIQHYDKZBO-ZXZARUISSA-N	322.441	-0.521	50	40	DBGB	
Cc1cccc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)c1	138670	LUJJMEKIUQGYQL-OVCLIPMQSA-N	301.306	-0.150	50	40	DBGB	
CN(C(=O)CCl)[C@@H]1CS(=O)(=O)C[C@@H]1OC(=O)CCl	217383864	GXRZBTNGYRVSJN-RQJHMYQMSA-N	318.178	-0.369	50	40	DBGB	
COCCn1nc(C(=O)OCC(=O)/C(C#N)=C(/C)N)ccc1=O	102879998	YSZYLPHOLPNASL-KTKRTIGZSA-N	320.305	-0.628	50	40	DBGB	
N[C@@H](CCCNC(=O)CI)C(=O)O	2565175	ZDWGLSKCVZNFLT-YFKPBYRVSA-N	300.096	-0.270	50	40	DBGB	
Cn1c(=O)c2c(ncn2CC(=O)NCCCCl)n(C)c1=O	4892072	SLDYRCAOLDKAKQ-UHFFFAOYSA-N	313.745	-0.821	50	40	DBGB	
CCN(CC)C(=O)C(=O)N/N=C/c1ccc(OCC(N)=O)cc1	59959931	JLXSNSYHYPEKAB-RQZCQDPDSA-N	320.349	-0.131	50	40	DBGB	
NNC(=O)Cn1c2c(c(=O)n(C3CCCCC3)c1=O)CCC2	32611786	JEWUQSKUGJHTDL-UHFFFAOYSA-N	306.366	-0.006	50	40	DBGB	
CCOC(=O)C(CC[C@@H](O)C#N)(NC(C)=O)C(=O)OCC	100077217	ZHBGLRYTWCXESY-SNVBAGLBSA-N	300.311	-0.348	50	40	DBGB	
CC(C)(C)OC(=O)NCCC(=O)Nc1cncc(B(O)O)c1	204256486	OGGITWATCYCNSR-UHFFFAOYSA-N	309.131	-0.385	50	40	DBGB	
NC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1	566447	MYMMZGMMGDCYKK-CXUHLZMHSA-N	306.322	-0.074	50	40	DBGB	
Cc1nc(SCC(=O)NN)n(N)c(=O)c1Br	1407745	MGFKSNYNUSSMQU-UHFFFAOYSA-N	308.161	-0.890	50	40	DBGB	
C[C@H]1O[C@@H](NNC(=O)c2ccc(Cl)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	5356291	OAIYFOLWCRGYHD-XNJIFUATSA-N	316.741	-0.598	50	40	DBGB	
O=C(CCl)N(CCN1CCOCC1)[C@H]1CCS(=O)(=O)C1	217377780	VWFFNOQREWLVAG-NSHDSACASA-N	324.830	-0.427	50	40	DBGB	
CC(C)C(=O)NNS(=O)(=O)c1cccc(S(N)(=O)=O)c1	22410463	DGTUJGPJWVQQKW-UHFFFAOYSA-N	321.380	-0.701	50	40	DBGB	
CC(C)NC(=O)C(=O)NNS(=O)(=O)c1ccc(F)cc1F	8937911	MQUZCBOIJUACGX-UHFFFAOYSA-N	321.305	-0.201	50	40	DBGB	
CN1CCN(N(C(=O)CCl)[C@@H]2CCS(=O)(=O)C2)CC1	217379718	YJJGKLCABKMWHY-SNVBAGLBSA-N	309.819	-0.597	50	40	DBGB	
COc1ccccc1/C=N/NC(=O)CCc1n[nH]c(=O)[nH]c1=O	117046	MELVVDHTUYKORO-OVCLIPMQSA-N	317.305	-0.450	50	40	DBGB	
N=C(CSS(=O)(=O)O)NCCSS(=O)(=O)O	5052917	OSSPEEBWTGVBLW-UHFFFAOYSA-N	310.400	-0.375	50	40	DBGB	
CC(C)(C)NC(=O)C(=O)N/N=C/c1ccc(OCC(N)=O)cc1	59959647	IGDFSXICPPSQGO-CAOOACKPSA-N	320.349	-0.085	50	40	DBGB	
CCC(NNC(=O)c1ccccc1)=C1C(=O)NC(=O)NC1=O	9320204	YZHIPARPMUYJSW-UHFFFAOYSA-N	302.290	-0.049	50	40	DBGB	
COCCNC(=O)C(=O)N/N=C(\C)CC(=O)NC(C)(C)C	18173436	YFKYNMDXHGMKRH-CXUHLZMHSA-N	300.359	-0.454	50	40	DBGB	
O=C(NNC(=O)c1cc(O)nc(O)n1)NC(=O)c1ccccc1	408718414	NFFNFPXOHJYMFX-UHFFFAOYSA-N	317.261	-0.328	50	40	DBGB	
O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cccc([N+](=O)[O-])c1	19790023	UFMFZZQOMAGWJE-AWNIVKPZSA-N	318.249	-0.941	50	40	DBGB	biogenic,in-vitro
O=S(=O)(CCCl)CC(O)CS(=O)(=O)CCCl	100021163	RIEQDAWNHLUKFR-UHFFFAOYSA-N	313.224	-0.346	50	40	DBGB	
O=C(CCl)NNC(=O)Cn1nnc(N2CCCCC2)n1	2561330	IUFXLZCCAIVRAO-UHFFFAOYSA-N	301.738	-0.950	50	40	DBGB	
Cc1c(C(=O)N/N=C/c2ccccn2)nnn1-c1nonc1N	63755	RQRMTLQYRPMONJ-GIDUJCDVSA-N	313.281	-0.300	50	40	DBGB	
CCOc1ccc(/C=N/NC(=O)Cn2nnnc2N)cc1O	547875	YMNBDAIZGLIQOC-MKMNVTDBSA-N	305.298	-0.490	50	40	DBGB	
CN(N=O)C(=O)N[C@@H]1[C@@H](NC(=O)N(C)N=O)N(C)C(=O)N1C	31829110	GISNRFHGSILTSB-WDSKDSINSA-N	316.278	-0.719	50	40	DBGB	
O=S(=O)(c1ccccc1)n1c(B(O)O)cc2cccnc21	953107763	HPBRIZCCAOWZJI-UHFFFAOYSA-N	302.120	-0.047	50	40	DBGB	
CN(CC(=O)NNC(N)=O)S(=O)(=O)c1ccc(Cl)cc1	3375355	ZJOKLYZCNKETCR-UHFFFAOYSA-N	320.758	-0.340	50	40	DBGB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NN)cc1OC	6176035	TXXXQZKGFYXYJL-SSDOTTSWSA-N	303.340	-0.640	50	40	DBGB	
O=C(NCCN1CCOCC1)C(=O)N/N=C/c1ccccc1	59483810	NSLFIEAQMKFBAP-SFQUDFHCSA-N	304.350	-0.415	50	40	DBGB	
O=C(NNC(=O)[C@H]1COc2ccccc2O1)c1ccc(O)nn1	26972704	JXMCZTAXJBRWRC-LLVKDONJSA-N	316.273	-0.217	50	40	DBGB	
COc1ccc(C(=O)NN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	73667060	CMZAXTFKZWPKRK-QWRGUYRKSA-N	300.336	-0.913	50	40	DBGB	
C/C(NNC(=O)c1cc(C)nn1C)=C1/C(=O)NC(=O)SC1=O	101540354	XPEXYUDCMJMEJU-SOFGYWHQSA-N	323.334	-0.253	50	40	DBGB	
O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1F	116863	CSIOTNAEMXQAIY-LHHJGKSTSA-N	323.309	-0.160	50	40	DBGB	
C[C@@H](Cl)Cn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C	2570571	IESMDKXJUZPNOA-SSDOTTSWSA-N	315.761	-0.535	50	40	DBGB	
O=C(NNC(=O)[C@H]1COc2ccccc2O1)C1=COCCO1	21344640	GAPWSZPKSXMKCU-GFCCVEGCSA-N	306.274	-0.138	50	40	DBGB	
O=C(/C=C/C(=O)N1CCOCC1)NNC(=O)c1ccccn1	199417838	GVYYSTITTFPNLD-SNAWJCMRSA-N	304.306	-0.742	50	40	DBGB	
COc1ccc(/C(C)=N/NC(=O)Cn2nnc(N)n2)c(OC)c1	13551881	VLAGFHXTFWLDER-OVCLIPMQSA-N	319.325	-0.187	50	40	DBGB	
O=C(Cn1ncc2ccccc2c1=O)NNC(=O)c1cnccn1	40060284	WHYFKLZLCCEHJS-UHFFFAOYSA-N	324.300	-0.352	50	40	DBGB	
Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccncc1	2541952	HAYKQOIDFZMEGX-GIDUJCDVSA-N	313.281	-0.300	50	40	DBGB	
O=C1N=C(O)/C(=N\NC(=O)c2ccccc2[N+](=O)[O-])C(=O)N1	8843007	UPHYATVQCDKVJS-UHFFFAOYSA-N	305.206	-0.113	50	40	DBGB	
CN(N=O)C(=O)N[C@@H]1[C@H](NC(=O)N(C)N=O)N(C)C(=O)N1C	31829111	GISNRFHGSILTSB-OLQVQODUSA-N	316.278	-0.719	50	40	DBGB	
CCO[C@H](C)C(=O)NNC(=O)c1ccc(-n2cnnn2)cc1	44980601	SLOYLFVRBINIFI-SECBINFHSA-N	304.310	-0.152	50	40	DBGB	
O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(F)cc1	137853	VWBCSSSWHICKJI-VIZOYTHASA-N	305.269	-0.320	50	40	DBGB	
O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1ccc(O)cc1O	3090621	HAHSNZUURYLDDR-YIXHJXPBSA-N	306.238	-0.252	50	40	DBGB	
C/C(=N/NC(=O)Cn1nnnc1N)c1ccc([N+](=O)[O-])cc1	35152469	XFRGJJOJZXVUHI-QPEQYQDCSA-N	304.270	-0.296	50	40	DBGB	
Cc1cccc(/C=N/NC(=O)[C@H](C)Nc2n[nH]c(=O)[nH]c2=O)c1	138663	JRDJKFGRFKFTBO-HXBVQPGFSA-N	316.321	-0.283	50	40	DBGB	biogenic,in-vitro
CC(C)NC(=O)CC(=O)N/N=C\c1ccc(OCC(N)=O)cc1	59960396	DOAVEOCOYFMPDF-IUXPMGMMSA-N	320.349	-0.085	50	40	DBGB	
COc1ccc(C(=O)NNC(=O)c2cc(O)nc(O)n2)cc1	408718027	CLRRDBKSZJHXNB-UHFFFAOYSA-N	304.262	-0.029	50	40	DBGB	
O=C(O)COc1ccccc1/C=N/NC(=O)[C@@H]1C=NNC1=O	100948970	WQQNPBSNRJYJQH-QFKBZZQOSA-N	304.262	-0.668	50	40	DBGB	
COCCNC(=O)CC(=O)N/N=C\c1ccccc1C(=O)O	4904674	DHYXHVGZPIPWPS-SXGWCWSVSA-N	307.306	-0.012	50	40	DBGB	
O=c1[nH]c(=O)n2n1C[C@H](Br)[C@H](Br)C2	1664455	VBNWSFQZXDBEOH-ZXZARUISSA-N	312.949	-0.121	50	40	DBGB	
Cc1nnc(NC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2Cl)s1	575420318	APFBJTSZUIKBPK-WDSKDSINSA-N	310.788	0.372	50	40	DBGB	
C/C(=N\NC(=O)CNc1n[nH]c(=O)[nH]c1=O)c1ccccc1	4531293	JMKXVXQGRXGEKC-LZYBPNLTSA-N	302.294	-0.590	50	40	DBGB	
O=S(=O)(c1ccccc1)n1ccc2c(B(O)O)ccnc21	212168583	HDKMBLGNDUPSIT-UHFFFAOYSA-N	302.120	-0.047	50	40	DBGB	
COc1ccc(NCC(=O)NNC(=O)[C@H](C)NC(C)=O)cc1	58168255	KUDPCZRGTVCBNP-VIFPVBQESA-N	308.338	-0.221	50	40	DBGB	
CN(C)CCOC(=S)N[C@H]1CS(=O)(=O)C[C@H]1Cl	40168385	UMUIRNZSSMQNJO-SFYZADRCSA-N	300.833	-0.157	50	40	DBGB	
Cc1cc(C)cc(OCC(=O)NN=C2C(=O)NC(=O)NC2=O)c1	6419064	KZMFRWTWVDYJMA-UHFFFAOYSA-N	318.289	-0.480	50	40	DBGB	
CC1(C)NC(=O)N(CC(=O)NNC(=O)c2ccccc2F)C1=O	32967472	NWPMUQGBOMWQQS-UHFFFAOYSA-N	322.296	-0.083	50	40	DBGB	
COCCN[C@@H](CC(=O)NNC(=O)c1ccc(C)cc1)C(=O)O	96305825	HLBLPKYNKWRKIH-LBPRGKRZSA-N	323.349	-0.165	50	40	DBGB	
CC(=O)N[C@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O	1737880	YTPQSLLEROSACP-OCAPTIKFSA-N	324.380	-0.454	50	40	DBGB	
COCCNC(=O)C/C(C)=N/NC(=O)C(=O)NCC(C)C	4615630	YECURXFMWDNBGI-MHWRWJLKSA-N	300.359	-0.597	50	40	DBGB	
C/C(Cl)=C/Cn1c(NNC=O)nc2c1c(=O)[nH]c(=O)n2C	12362105	YTGCDWXQNVUCLK-UTCJRWHESA-N	312.717	-0.361	50	40	DBGB	
NNC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)NN	1686369	JGGOTNGCSVXTHL-SNVBAGLBSA-N	309.326	-0.959	50	40	DBGB	
CC(C)C[C@](CCC(=O)NN)(C(=O)NN)c1csc(N)n1	1899798	PDQLBLXVXYSAGA-LBPRGKRZSA-N	314.415	-0.231	50	40	DBGB	
COc1ccc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1	55930	LBMCCBDBOYXQHN-GIDUJCDVSA-N	318.293	-0.971	50	40	DBGB	
CN1CCC(=NNC(=O)C(=O)NN=C2CCN(C)CC2)CC1	5913662	CYLYIQUBODQZNC-UHFFFAOYSA-N	308.386	-0.618	50	40	DBGB	
C[C@@H]1O[C@H](NNC(=O)c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O	253570739	OAIYFOLWCRGYHD-BXVGODHUSA-N	316.741	-0.598	50	40	DBGB	
C[C@@H](Cl)C(=O)NNC(=O)CNS(=O)(=O)c1ccccc1	5003732	MEYVZYSCAJMFHA-MRVPVSSYSA-N	319.770	-0.260	50	40	DBGB	
COc1ccc(/C=N/NC(=O)C[C@@H]2NCCNC2=O)cc1O	55116680	TXQZYNQVLBRBBB-JVDJPWEPSA-N	306.322	-0.671	50	40	DBGB	
Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cccnc1	2541951	MSPQDKJBIKMJMP-GIDUJCDVSA-N	313.281	-0.300	50	40	DBGB	
COCCNC(=O)C(=O)N/N=C(\C)CC(=O)NCc1ccco1	100527463	XPMBDQCHSNWPPV-LICLKQGHSA-N	324.337	-0.459	50	40	DBGB	
COc1ccc(/C=N/NC(=O)Cn2nnc(N)n2)c(OC)c1	547412	XVVFJDPKJHYMNO-MKMNVTDBSA-N	305.298	-0.577	50	40	DBGB	
COc1cc(/C=N/NC(=O)c2c[nH]c(=O)[nH]c2=O)ccc1O	3124186	NKYUKDAVCOGIQZ-PJQLUOCWSA-N	304.262	-0.459	50	40	DBGB	
C/C(CC(=O)NC(C)(C)C)=N\NC(=O)C(=O)N1CCOCC1	100922257	GVDALLXGXSRRGW-MHWRWJLKSA-N	312.370	-0.358	50	40	DBGB	
CN1CCN(N(C(=O)CCl)[C@H]2CCS(=O)(=O)C2)CC1	217379789	YJJGKLCABKMWHY-JTQLQIEISA-N	309.819	-0.597	50	40	DBGB	
COc1ccc(CC(=O)NNC(=O)C(=O)NC(C)C)cc1OC	4996259	RFZLDALAFYRMFO-UHFFFAOYSA-N	323.349	-0.082	50	40	DBGB	
COc1cc(C(=O)NN)ccc1OCC(=O)N1CCOCC1	226360687	DCKBSOIZWPZFOV-UHFFFAOYSA-N	309.322	-0.464	50	40	DBGB	
COc1ccc2c(c1)/C(=N/NC(=O)CCC(=O)NN)C(=O)N2	27986367	DXJVBBIDVNKFNE-UHFFFAOYSA-N	305.294	-0.762	50	40	DBGB	
Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)NN)C(=O)O)cc1	1675885	WVAWTPGNFUMFJM-SNVBAGLBSA-N	315.351	-0.503	50	40	DBGB	
O=C(NNC(=O)[C@@H]1COc2ccccc2O1)c1ccc(O)nn1	26972696	JXMCZTAXJBRWRC-NSHDSACASA-N	316.273	-0.217	50	40	DBGB	
CNC(=S)NNC(=O)CNC(=O)Cc1ccc(OC)cc1	38535110	RIGDHKJAWLHPAV-UHFFFAOYSA-N	310.379	-0.521	50	40	DBGB	
NNC(=O)C12C3[C@@H]4[C@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2	100716897	HJFQPSKNVNPHCA-KAKJXGPRSA-N	313.151	-0.395	50	40	DBGB	
NNC(=O)CNS(=O)(=O)c1ccc(Br)cc1	3192182	QNXAQMZOCQPREV-UHFFFAOYSA-N	308.157	-0.283	50	40	DBGB	
CC(=O)O[C@@H]1[C@@H](CCl)O[C@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O	1505840716	VKSRXMMBXLNTBW-ZIQFBCGOSA-N	324.713	-0.263	50	40	DBGB	
O=C(OCCCl)[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O	5029764	OPZOUDUNAZXSTL-GJMOJQLCSA-N	322.676	-0.894	50	40	DBGB	
O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr	2507451	VFKZTMPDYBFSTM-KVTDHHQDSA-N	307.966	-0.780	50	40	DBGB	in-man
NNC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1	3625345	LJXGUTBOYVSBGI-UHFFFAOYSA-N	315.297	-0.552	50	40	DBGB	
O=C(CC[C@@H]1NC(=O)NC1=O)NNC(=O)Cc1ccccc1	33028884	YXTARENNBNIBHE-JTQLQIEISA-N	304.306	-0.635	50	40	DBGB	
COc1cccc(/C=N/NC(=O)CNS(=O)(=O)N(C)C)c1	3099787	XNFPICKTWWTVQG-MDWZMJQESA-N	314.367	-0.459	50	40	DBGB	
O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/CCc1ccccc1	3902564	COJAZYNYJCSJKR-LZYBPNLTSA-N	316.321	-0.395	50	40	DBGB	
COc1ccc(/C=N/NC(=O)Cn2nnnc2N)c(OC)c1	13552662	YQXIGTAHFLRBDW-MKMNVTDBSA-N	305.298	-0.577	50	40	DBGB	
CCOC(=O)NNC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	24646946	LPPYIDXXVPJTOC-UHFFFAOYSA-N	321.293	-0.977	50	40	DBGB	
O=C(c1cc(Br)cc(B(O)O)c1)N1CCOCC1	642814782	BWRGHWSERRKRLE-UHFFFAOYSA-N	313.944	-0.399	50	40	DBGB	
O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccncc1	1794393	PCOQUJNPYAUCOM-WLRTZDKTSA-N	306.307	-0.904	50	40	DBGB	
Cc1ccc(C(=O)NN/C=C2\C(=O)NC(=O)N(C)C2=O)cc1	408535363	SLESMMVKYACADL-JXMROGBWSA-N	302.290	-0.178	50	40	DBGB	
COc1cccc(-c2c(C(=O)NN)nnn2-c2nonc2N)c1	15321562	KVDSALHDGNHJIW-UHFFFAOYSA-N	316.281	-0.488	50	40	DBGB	
CCn1ncc(/C=N/NC(=O)Cn2cnc([N+](=O)[O-])n2)c1F	252509628	YSNRNOWGFARCNE-QLKAYGNNSA-N	310.249	-0.308	50	40	DBGB	
COc1ccc2c(c1)[n+]([O-])c(/C(C)=N/NC(=O)CC#N)c[n+]2[O-]	5722536	SFQMHXZGQMNMLT-CXUHLZMHSA-N	315.289	-0.131	50	40	DBGB	
Cc1ccc(-c2c(C(=O)NN)nnn2-c2nonc2N)cc1	3672242	HGSBMMXQPNAEMA-UHFFFAOYSA-N	300.282	-0.189	50	40	DBGB	
C/C(=N\NC(=O)c1ccccc1O)c1c(O)[nH]c(=O)[nH]c1=O	100788488	VSSIGZKKDJCFDW-OMCISZLKSA-N	304.262	-0.372	50	40	DBGB	
Nc1nccnc1C(=O)NNC(=O)[C@H]1COc2ccccc2O1	22095191	KHJMDOIPEVORMI-SNVBAGLBSA-N	315.289	-0.340	50	40	DBGB	
C/C(CC(=O)Nc1ccccc1F)=N\NC(=O)C(=O)NCCO	14922669	UVNFCWRBSYHXJN-GIJQJNRQSA-N	324.312	-0.245	50	40	DBGB	
O=C(Nc1cnc(O)nc1O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl	575421772	RKBUEXPAJKYSIO-UJURSFKZSA-N	322.730	-0.586	50	40	DBGB	
COc1ccc(S(=O)(=O)CC(=O)NNC(N)=S)cc1	98212090	STGGTUKENJWEFW-UHFFFAOYSA-N	303.365	-0.667	50	40	DBGB	
O=C(Cn1nnc2ccccc2c1=O)NNC(=O)c1ccco1	1328160	CWIOPZAOJZHJDH-UHFFFAOYSA-N	313.273	-0.154	50	40	DBGB	
NNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	13135931	PFOQPHDFEKCREH-WPRPVWTQSA-N	319.770	-0.546	50	40	DBGB	
Cc1csc(CC(=O)NNC(=O)CN2CCO[C@H](C)C2)n1	22134837	RKTBYTUXTGIHAT-SNVBAGLBSA-N	312.395	-0.138	50	40	DBGB	
O[C@H]1CO[C@@H](CCl)O[C@@H]1[C@H]1O[C@@H](CCl)OC[C@H]1O	5201930	CPQSIZCVHYOGCK-RSMBCMNPSA-N	303.138	-0.331	50	40	DBGB	
Cc1cc(C)n(CC(=O)NNC2=c3cccc(C)c3=NC2=O)n1	6582958	MIRPZQDHRMCLCA-UHFFFAOYSA-N	311.345	-0.603	50	40	DBGB	
C[C@H](NC(N)=O)C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1	5267840	JIRLTOBTNNOOEA-QMMMGPOBSA-N	316.321	-0.106	50	40	DBGB	
O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(O)cc1	1886870	BTBUJHDBLKWZML-VGOFMYFVSA-N	303.278	-0.753	50	40	DBGB	
CC(C)(C)OC(=O)N([C@@H](CCCN=C(N)N)C(=O)O)[N+](=O)[O-]	54965103	DCUQRNAKJBVFDN-ZETCQYMHSA-N	319.318	-0.078	50	40	DBGB	
COCCC(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	4957245	UQOPBCTXQVPQNX-UHFFFAOYSA-N	303.296	-0.059	50	40	DBGB	
CC(C)n1c(SCC(=O)NN)nc2c1c(=O)[nH]c(=O)n2C	16839517	ZXCOKDIEWLYAFX-UHFFFAOYSA-N	312.355	-0.914	50	40	DBGB	
CNc1nc(S[C@@H](C)C(=O)NN)nc(N2CCOCC2)n1	1443450	HKNHPAFZGIJKAM-ZETCQYMHSA-N	313.387	-0.780	50	40	DBGB	
CC1=C(C(=O)NN)C(c2ccccc2)C(C(=O)NN)=C(C)N1	19229919	FCSKJKYQYBWSHH-UHFFFAOYSA-N	301.350	-0.099	50	40	DBGB	
C/C(NNC(=O)c1cc(C)n(C)n1)=C1/C(=O)NC(=O)SC1=O	101540528	FGFUPXMTTZPUQE-SOFGYWHQSA-N	323.334	-0.253	50	40	DBGB	
COc1cccc(/C=N\NC(=O)CNS(=O)(=O)N(C)C)c1	30731473	XNFPICKTWWTVQG-JYRVWZFOSA-N	314.367	-0.459	50	40	DBGB	
C[C@H](/C=N\NC(=O)Cc1n[nH]c(=O)[nH]c1=O)c1ccccc1	5009402	BTGVICNJGAJACK-VMSYHEBLSA-N	301.306	-0.094	50	40	DBGB	
C[C@@H]1O[C@H](NNC(=O)c2ccc(Cl)cc2)[C@H](O)[C@H](O)[C@@H]1O	291903	OAIYFOLWCRGYHD-FMLVPGBNSA-N	316.741	-0.598	50	40	DBGB	
CC(=O)NNC(=O)NCCCCCCNC(=O)NNC(C)=O	104242895	IUQOBIJHJPDEMR-UHFFFAOYSA-N	316.362	-0.753	50	40	DBGB	
Cn1nnnc1SCC(=O)NNC(=O)c1ccc(F)cc1	7238822	RRDZIGOOKOLDQT-UHFFFAOYSA-N	310.314	-0.098	50	40	DBGB	
O=C(CN1C(=O)CSC1=O)NNC(=O)c1ccccc1O	12580526	ZQSRWWCZVGMURC-UHFFFAOYSA-N	309.303	-0.151	50	40	DBGB	
CN1C(=O)/C(=C\NNC(=O)c2ccncc2)C(O)=NC1=S	34210699	KGPPWJKNIJEHRC-VURMDHGXSA-N	305.319	-0.087	50	40	DBGB	
NNC(=O)CSc1nnc(-c2ccncc2)n1CCCO	10312583	KYCOGMKQRIOJMV-UHFFFAOYSA-N	308.367	-0.196	50	40	DBGB	
COC(=O)NNC(=O)c1ccc(C(=O)NNC(=O)OC)cc1	143490	OCKQMVGCZWZZDS-UHFFFAOYSA-N	310.266	-0.312	50	40	DBGB	
CN(C)CCOC(=S)N[C@@H]1CS(=O)(=O)C[C@H]1Cl	40168383	UMUIRNZSSMQNJO-HTQZYQBOSA-N	300.833	-0.157	50	40	DBGB	
CO[Si](OC)(OC)c1ccc([Si](OC)(OC)OC)cc1	195924967	YIRZROVNUPFFNZ-UHFFFAOYSA-N	318.474	-0.143	50	40	DBGB	
COc1ccc(/C=N/NC(=O)Cn2nnc(N)n2)cc1OC	547843	SXCKPUQLRCYBGW-MKMNVTDBSA-N	305.298	-0.577	50	40	DBGB	
CCOC(=O)C(=O)NNC(=O)c1c(O)[nH]c2ccccc2c1=O	8995576	JIOOWHFLJXBYSK-UHFFFAOYSA-N	319.273	-0.442	50	40	DBGB	
O=C(OCCCl)[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	5029763	OPZOUDUNAZXSTL-XLPZGREQSA-N	322.676	-0.894	50	40	DBGB	
N#CC1=C(O)Oc2[nH]c(=O)[nH]c(=O)c2[C@]12C(=O)Nc1ccccc12	16524617	FFZAXJMZPJXKRL-OAHLLOKOSA-N	324.252	-0.013	50	40	DBGB	
CCOCCCNS(=O)(=O)c1cccc(C(=O)NN)c1	225501936	XEMZDUYSRHYTAM-UHFFFAOYSA-N	301.368	-0.005	50	40	DBGB	
CCOc1ccc(CC(C(=O)NN)C(=O)NN)cc1CN(C)C	320829	BAUPIXFCGFTWJT-UHFFFAOYSA-N	323.397	-0.715	50	40	DBGB	
NNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	13135930	PFOQPHDFEKCREH-SCZZXKLOSA-N	319.770	-0.546	50	40	DBGB	
O=C(Cc1ccc(F)cc1)NNC=C1C(=O)NC(=O)NC1=O	6561606	SFURUNKHDJKACX-UHFFFAOYSA-N	306.253	-0.761	50	40	DBGB	
O=C(Nc1cnc(O)nc1O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl	575421770	RKBUEXPAJKYSIO-NJGYIYPDSA-N	322.730	-0.586	50	40	DBGB	
O=C1NC(=S)NC(=O)C1=CNNC(=O)c1ccc(O)cc1	3067003	FHNIYGRAOTYIBT-UHFFFAOYSA-N	306.303	-0.959	50	40	DBGB	
COc1ccccc1N1C(=O)NC(=O)/C(=C\NNC(N)=O)C1=O	6519403	FJTVIFLTDPHZJO-VOTSOKGWSA-N	319.277	-0.665	50	40	DBGB	
O=C(CN1C(=O)CSC1=S)NNC(=O)c1ccncc1	10386566	CYUHQMNQMHSZRE-UHFFFAOYSA-N	310.360	-0.297	50	40	DBGB	
NC(=O)NCC(=O)NNC(=O)c1cc(-c2ccccc2)on1	12687600	IPEJLDQPXPAPDP-UHFFFAOYSA-N	303.278	-0.229	50	40	DBGB	
C/C(CC(=O)Nc1ccc(F)cc1)=N\NC(=O)C(=O)NCCO	14922674	KWNPPXKHYQUVKN-GIJQJNRQSA-N	324.312	-0.245	50	40	DBGB	
CN1C(=O)/C(=N/NC(=O)CN2CCOCC2)c2ccccc21	59160094	ZDEYKZVIDCULDQ-SAPNQHFASA-N	302.334	-0.185	50	40	DBGB	
COCCN[C@H](CC(=O)NNC(=O)c1ccc(C)cc1)C(=O)O	96305826	HLBLPKYNKWRKIH-GFCCVEGCSA-N	323.349	-0.165	50	40	DBGB	
COc1ccc(C=NNC(=O)CNS(=O)(=O)N(C)C)cc1	15938234	RYGGAJNCNHRKEC-UHFFFAOYSA-N	314.367	-0.459	50	40	DBGB	
CCOC(=O)NP(=O)(NC(=O)NOC)NC(=O)NOC	95828587	JZCDZAAHUBCNHW-UHFFFAOYSA-N	313.207	-0.438	50	40	DBGB	
CN(C)CCOC(=S)N[C@H]1CS(=O)(=O)C[C@@H]1Cl	40168381	UMUIRNZSSMQNJO-YUMQZZPRSA-N	300.833	-0.157	50	40	DBGB	
COc1ccc(-c2ncc(CC(=O)NN)c(=O)[nH]2)cc1OC	223458250	XFADHXZMJZUDFT-UHFFFAOYSA-N	304.306	-0.014	50	40	DBGB	
O=C(NN[C@H]1CS(=O)(=O)C[C@H]1O)c1ccccc1Cl	256030988	WTEIURMLRCZKAA-VHSXEESVSA-N	304.755	-0.268	50	40	DBGB	
COCCNC(=O)C(=O)N/N=C/c1ccc(OC)c([N+](=O)[O-])c1	59459749	MDKDZBBEZBEIDS-OVCLIPMQSA-N	324.293	-0.184	50	40	DBGB	
COc1ccc(/C=N/NC(=O)C[C@H]2NCCNC2=O)cc1O	55116679	TXQZYNQVLBRBBB-UWOUAGFBSA-N	306.322	-0.671	50	40	DBGB	
CN(N=O)C(=O)N[C@H]1[C@H](NC(=O)N(C)N=O)N(C)C(=O)N1C	31829112	GISNRFHGSILTSB-PHDIDXHHSA-N	316.278	-0.719	50	40	DBGB	
O=C(Cn1cc([N+](=O)[O-])ccc1=O)NNC(=O)c1ccco1	31671699	HVLXXGNRKLEWSA-UHFFFAOYSA-N	306.234	-0.189	50	40	DBGB	
N#CC1=C(O)Oc2[nH]c(=O)[nH]c(=O)c2[C@@]12C(=O)Nc1ccccc12	16524619	FFZAXJMZPJXKRL-HNNXBMFYSA-N	324.252	-0.013	50	40	DBGB	
NNC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	16428930	DNCHIVFUJGXEBX-UHFFFAOYSA-N	315.351	-0.924	50	40	DBGB	
O=C(CN1CCOCC1)N/N=C\c1cc([N+](=O)[O-])c(O)cc1O	59246399	YQPNCINOVQRGEZ-AUWJEWJLSA-N	324.293	-0.212	50	40	DBGB	
CCN1CCN(S(=O)(=O)c2ccc(C)c(B(O)O)c2)CC1	520795399	QIERKTXDIBDJSR-UHFFFAOYSA-N	312.200	-0.999	50	40	DBGB	
COc1cc(/C=C\C(=O)NCC(=O)NN)cc(OC)c1OC	17300848	USIWGWXONTYEAC-PLNGDYQASA-N	309.322	-0.168	50	40	DBGB	
O[C@H](CBr)[C@H](O)[C@@H](O)[C@H](O)CBr	105131431	VFKZTMPDYBFSTM-ZXXMMSQZSA-N	307.966	-0.780	50	40	DBGB	
C[C@H](Cl)C(=O)NNC(=O)CNS(=O)(=O)c1ccccc1	5003731	MEYVZYSCAJMFHA-QMMMGPOBSA-N	319.770	-0.260	50	40	DBGB	
NC(=O)NNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	25585719	ISLQRQHNPJCMHM-UHFFFAOYSA-N	312.198	-0.859	50	40	DBGB	
CC1(C)Cc2c(sc(NC(=O)C(=O)NN)c2C(N)=O)CO1	6764369	IIIYCGSHLZMAGF-UHFFFAOYSA-N	312.351	-0.373	50	40	DBGB	
CS(=O)(=O)NC[C@H](Cl)[C@H](Cl)CNS(C)(=O)=O	6175050	XPWJWJDVVVEKJH-OLQVQODUSA-N	313.228	-0.700	50	40	DBGB	
COc1ccc(C(=O)NN[C@H]2CS(=O)(=O)C[C@H]2O)cc1	73667066	CMZAXTFKZWPKRK-WDEREUQCSA-N	300.336	-0.913	50	40	DBGB	
O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C\c1ccccc1	4464309	VEMQZOWKJAAQAR-WLTDFXCXSA-N	314.305	-0.315	50	40	DBGB	
O=C1N=C(O)/C(=C\NNC(=O)c2ccccc2[N+](=O)[O-])C(=O)N1	16449328	HPANWYOALXVIDI-UHFFFAOYSA-N	319.233	-0.081	50	40	DBGB	
C[C@@H](/C=N\NC(=O)Cc1n[nH]c(=O)[nH]c1=O)c1ccccc1	12363764	BTGVICNJGAJACK-AVPSXBMNSA-N	301.306	-0.094	50	40	DBGB	
O=C1NC(=O)[C@H](CCSSCC[C@@H]2NC(=O)NC2=O)N1	1596721	ZSFWQLYGMPDZIZ-WDSKDSINSA-N	318.380	-0.436	50	40	DBGB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NN)cc1OC	16188004	BBQOKWRQUCWUBR-UHFFFAOYSA-N	303.340	-0.686	50	40	DBGB	
O=C(Nc1cnc(O)nc1O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl	575421764	RKBUEXPAJKYSIO-INEUFUBQSA-N	322.730	-0.586	50	40	DBGB	
CN1C(=O)C(=CNNC(=O)c2ccccc2)C(=O)N(C)C1=O	4837029	WIPXWDBBBNBIJG-UHFFFAOYSA-N	302.290	-0.145	50	40	DBGB	
CN1C(=O)NC(=O)/C(=C\NNC(=O)c2ccc(F)cc2)C1=O	408526629	BTXXGQBZHAHFCV-RMKNXTFCSA-N	306.253	-0.348	50	40	DBGB	
Cc1cc(C(=O)N/N=C/C=N/NC(=O)c2cc(C)n[nH]2)[nH]n1	101652985	JOHLGMISCLQYCX-NPJRDEIVSA-N	302.298	-0.119	50	40	DBGB	
O[C@@H]1CO[C@H](CCl)O[C@@H]1[C@@H]1O[C@H](CCl)OC[C@H]1O	5201927	CPQSIZCVHYOGCK-JQRWTQJCSA-N	303.138	-0.331	50	40	DBGB	
N=C(N)NNC(=O)CCn1nc(O)c(Cl)c(Cl)c1=O	5500196	WHDSXBVIZVRFSK-UHFFFAOYSA-N	309.113	-0.840	50	40	DBGB	
O=C(CCl)N[C@H]1CS(=O)(=O)C[C@@H]1OC(=O)CCl	217383620	GUXCMRXETXUZFU-WDSKDSINSA-N	304.151	-0.711	50	40	DBGB	
NC(=O)NN=CC(=O)c1ccc(C(=O)C=NNC(N)=O)cc1	245239264	GZUMLQGDIIYJEA-UHFFFAOYSA-N	304.266	-0.640	50	40	DBGB	
Nc1nonc1-n1nncc1C(=O)N/N=C/c1ccccc1O	2188322	YJTUXAYTXVWISP-LHHJGKSTSA-N	314.265	-0.298	50	40	DBGB	
COc1ccccc1C(=O)NNc1cc(=O)n(C)c(=O)n1C	2706487	HKLXCRYTKDFMMZ-UHFFFAOYSA-N	304.306	-0.151	50	40	DBGB	
N#C/C(=C/NC(=S)N/N=C1\C(=O)Nc2ccccc21)C(N)=O	17222655	URXBZWDGMFPSOW-SREVYHEPSA-N	314.330	-0.300	50	40	DBGB	
O[C@H](CI)[C@@H]1OCO[C@H]2COCO[C@H]21	5249502	RKESAPZSNHHWNM-VGRMVHKJSA-N	316.091	-0.103	50	40	DBGB	
O=S(=O)(c1ccccc1)n1cc(B(O)O)c2cccnc21	613836960	ILQDUKOGVKKIQD-UHFFFAOYSA-N	302.120	-0.047	50	40	DBGB	
COc1ccc(NCC(=O)NNC(=O)[C@@H](C)NC(C)=O)cc1	69100277	KUDPCZRGTVCBNP-SECBINFHSA-N	308.338	-0.221	50	40	DBGB	
Cn1c(=O)c2c(nc(Cl)n2C[C@@H](O)CCl)n(C)c1=O	158207	XTTWWNBOBKCDBD-YFKPBYRVSA-N	307.137	-0.313	50	40	DBGB	
NNC(=O)[C@@]12[C@@H]3[C@H]4[C@@H]1[C@@H]1[C@H]2[C@H]3[C@@]1(Br)C41OCCO1	239562631	HJFQPSKNVNPHCA-WTHDSZBPSA-N	313.151	-0.395	50	40	DBGB	
Nc1nccnc1C(=O)OCC(=O)NNC(=O)c1ccccc1	5040423	IKMPPDJEJOSNGO-UHFFFAOYSA-N	315.289	-0.323	50	40	DBGB	
O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cccc(Cl)c1	19790614	FONVCKBCUZAWTE-MKMNVTDBSA-N	307.697	-0.196	50	40	DBGB	
CC(=O)NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1	52425	QWUAGIRGSYRVRU-UHFFFAOYSA-N	322.369	-0.387	50	40	DBGB	
Nc1nccnc1C(=O)NNC(=O)[C@@H]1COc2ccccc2O1	22095187	KHJMDOIPEVORMI-JTQLQIEISA-N	315.289	-0.340	50	40	DBGB	
O=C(NNC(=O)c1cc(O)nc(O)n1)c1ccc([N+](=O)[O-])cc1	408718136	LPUDLLAAJBGKHA-UHFFFAOYSA-N	319.233	-0.129	50	40	DBGB	
Nc1nnn(CC(=O)N/N=C/c2cn[nH]c2-c2ccccc2)n1	13656099	CNUMMANDSSWONL-GIDUJCDVSA-N	311.309	-0.204	50	40	DBGB	
O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1O	94490	RUWXIIABLGMMCP-VGOFMYFVSA-N	303.278	-0.753	50	40	DBGB	
O=C(Cn1ccc(=O)[nH]c1=O)NNC(=O)c1cccc(Cl)c1	17248466	VQTTUGNDBBYPQX-UHFFFAOYSA-N	322.708	-0.349	50	40	DBGB	
Nc1nc(NNC(=O)c2ccco2)c2cnn(CCO)c2n1	34826108	CESLYADTBJIPJO-UHFFFAOYSA-N	303.282	-0.249	50	40	DBGB	
CC(=O)OC[C@H]1O[C@@H](Cl)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	118419317	WCYKMRJTYLWEET-LZQZFOIKSA-N	324.713	-0.263	50	40	DBGB	
CCn1ncc(S(=O)(=O)NNC(=O)c2cnccn2)c1C	72400770	HBPIZKJAKNEOAP-UHFFFAOYSA-N	310.339	-0.375	50	40	DBGB	
CCNc1nc(SCC(=O)NN)nc(N2CCOCC2)n1	1443446	KCSSYYFEPGGEHM-UHFFFAOYSA-N	313.387	-0.778	50	40	DBGB	
COCCCn1c(C)nnc1SCC(=O)NNC(C)=O	4130641	PTJGTFKWXNFMHT-UHFFFAOYSA-N	301.372	-0.118	50	40	DBGB	
O=c1[nH]c(=O)n2n1C[C@@H](Br)[C@H](Br)C2	1664456	VBNWSFQZXDBEOH-QWWZWVQMSA-N	312.949	-0.121	50	40	DBGB	
Cc1cccc(/C=N/NC(=O)[C@@H](C)Nc2n[nH]c(=O)[nH]c2=O)c1	138659	JRDJKFGRFKFTBO-NEFPKRPYSA-N	316.321	-0.283	50	40	DBGB	biogenic,in-vitro
Cn1c(=O)c2c(nc(Cl)n2C[C@H](O)CCl)n(C)c1=O	158205	XTTWWNBOBKCDBD-RXMQYKEDSA-N	307.137	-0.313	50	40	DBGB	
Cc1nnc(SCC(=O)NNC(=O)c2ccc(F)cc2)n1N	20923970	DGPLHIXVORNRRR-UHFFFAOYSA-N	324.341	-0.007	50	40	DBGB	
C/C(=N/NC(=O)Cn1[nH]nnc1=N)c1ccc2c(c1)OCO2	408975722	MANOCXOQDXGZMS-AUWJEWJLSA-N	303.282	-0.645	50	40	DBGB	
CNC(=S)NNC(=O)CN(c1ccccc1)S(C)(=O)=O	19925878	JRBCNJBPZFOVAA-UHFFFAOYSA-N	316.408	-0.422	50	40	DBGB	
O=S(=O)(O)C(I)S(=O)(=O)O	104186008	SIVGUECEKBLPSZ-UHFFFAOYSA-N	302.067	-0.519	50	40	DBGB	
CC[C@H](C)NC(=O)C/C(C)=N/NC(=O)C(=O)NCCOC	5247758	YNXZBQRLFLUFKX-RKMZRFOKSA-N	300.359	-0.454	50	40	DBGB	
CN(C)S(=O)(=O)c1ccc(OCC(=O)NN)c(Cl)c1	223468578	BTNDQHVKOHVWEP-UHFFFAOYSA-N	307.759	-0.041	50	40	DBGB	
CCNC(=S)NNC(=O)CNC(=O)Cc1ccc(OC)cc1	48512826	MMRWKSVBXXPWOI-UHFFFAOYSA-N	324.406	-0.131	50	40	DBGB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NN)cc1OC	6175228	TXXXQZKGFYXYJL-ZETCQYMHSA-N	303.340	-0.640	50	40	DBGB	
Cc1c(C(=O)N/N=C/c2cccnc2)nnn1-c1nonc1N	63103	VTKDINMPTBXGHJ-GIDUJCDVSA-N	313.281	-0.300	50	40	DBGB	
O=C(CCl)NNC(=O)CNS(=O)(=O)c1ccccc1	3157526	OMSRURAPLJIRBA-UHFFFAOYSA-N	305.743	-0.649	50	40	DBGB	
CS(=O)(=O)OC[C@@H](O)[C@@H](O)CI	1721557	HOSHMKJUNNYSNM-CRCLSJGQSA-N	310.109	-0.881	50	40	DBGB	
CCOC(=O)c1cnc(SCC(=O)NNC(C)=O)nc1N	35312387	HUSUPFXKEHEMDJ-UHFFFAOYSA-N	313.339	-0.505	50	40	DBGB	
O[C@@H](CBr)[C@H](O)[C@@H](O)[C@@H](O)CBr	2557679	VFKZTMPDYBFSTM-BXKVDMCESA-N	307.966	-0.780	50	40	DBGB	
O=C(OCCCl)[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O	5029767	OPZOUDUNAZXSTL-BWZBUEFSSA-N	322.676	-0.894	50	40	DBGB	
O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(Cl)cc1	55915	FXFAJFINFJPSOE-PJQLUOCWSA-N	322.712	-0.326	50	40	DBGB	
NNC(=O)C12C3[C@@H]4[C@@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2	100716900	HJFQPSKNVNPHCA-QDXOYBGHSA-N	313.151	-0.395	50	40	DBGB	
O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/CCc1ccccc1	19790028	PFCCNJONOGBHIW-OVCLIPMQSA-N	301.306	-0.265	50	40	DBGB	
Cc1c(C(=O)NNC(=O)C(=O)NC2CC2)[nH]c2c1C(=O)CCC2	32741394	IYUVFUBPVVYYJR-UHFFFAOYSA-N	318.333	-0.118	50	40	DBGB	
CN1C(=O)C(=CNNC(=O)c2ccncc2)C(=O)N(C)C1=O	4806316	VEUWWTKDWINUFU-UHFFFAOYSA-N	303.278	-0.750	50	40	DBGB	
NNC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	3394336	PFOQPHDFEKCREH-WCBMZHEXSA-N	319.770	-0.546	50	40	DBGB	
O=C(CCC(=O)N1CCOCC1)NNC(=O)c1ccccn1	4599582	ANJZIXUOPMTOKR-UHFFFAOYSA-N	306.322	-0.518	50	40	DBGB	
Cc1cc(C(=O)NNC(=O)CN2C(=O)NC(C)(C)C2=O)c(C)o1	3248713	ZFWNWPWRONEORZ-UHFFFAOYSA-N	322.321	-0.012	50	40	DBGB	
O=C(COC(=O)c1cc[n+]([O-])cc1)NNC(=O)c1cccs1	2663284	TYJMXEBQBYTAGG-UHFFFAOYSA-N	321.314	-0.001	50	40	DBGB	
O=C(CN1CCOCC1)NNC(=O)c1ccc([N+](=O)[O-])cc1	20149873	KRQRROHYHJEUKM-UHFFFAOYSA-N	308.294	-0.312	50	40	DBGB	
O=C(CCl)N[C@@H]1CS(=O)(=O)C[C@@H]1OC(=O)CCl	217383540	GUXCMRXETXUZFU-RITPCOANSA-N	304.151	-0.711	50	40	DBGB	
O=C(CN1CCS(=O)(=O)CC1)NNC(=O)C1CCCCC1	59939038	JKVQFYVXNBBJRM-UHFFFAOYSA-N	317.411	-0.556	50	40	DBGB	
COCCNC(=O)C(=O)N/N=C/c1ccc(OC)c(OC)c1	3059963	PBAIYKRGEQPFAD-CXUHLZMHSA-N	309.322	-0.084	50	40	DBGB	
O=C(COc1ccccc1Cl)NN=C1C(=O)NC(=O)NC1=O	3034306	MLEZYGVAWIUULW-UHFFFAOYSA-N	324.680	-0.443	50	40	DBGB	
COCCNC(=S)NNC(=O)c1n[nH]c(=O)c2ccccc12	13005225	TWJUZQQKFCYOQX-UHFFFAOYSA-N	321.362	-0.322	50	40	DBGB	
CCCn1c(N)c(N(CCOC)C(=O)CCl)c(=O)[nH]c1=O	2650146	IGNJHNXBFJZDGS-UHFFFAOYSA-N	318.761	-0.253	50	40	DBGB	
Cn1cccc1/C=N/NC(=O)C(=O)N/N=C/c1cccn1C	9434760	CCPGWVYHDYPHKV-KAVGSWPWSA-N	300.322	-0.036	50	40	DBGB	
COCCNC(=O)C(=O)N/N=C/c1cc(OC)ccc1OC	3059951	UOMGGLQCAHOGDW-CXUHLZMHSA-N	309.322	-0.084	50	40	DBGB	
Cc1ccc(OCC(=O)NN=C2C(=O)NC(=O)NC2=O)cc1C	3033717	WWZPYFXSOYGGJI-UHFFFAOYSA-N	318.289	-0.480	50	40	DBGB	
CC(C)C[C@@](CCC(=O)NN)(C(=O)NN)c1csc(N)n1	1899799	PDQLBLXVXYSAGA-GFCCVEGCSA-N	314.415	-0.231	50	40	DBGB	
NC(=O)NN=CC(=O)c1ccc(C(=O)/C=N/NC(N)=O)cc1	1547138059	GZUMLQGDIIYJEA-VOOSMIBRSA-N	304.266	-0.640	50	40	DBGB	
O[C@H](CBr)[C@H](O)[C@H](O)[C@@H](O)CBr	4216958	VFKZTMPDYBFSTM-GUCUJZIJSA-N	307.966	-0.780	50	40	DBGB	biogenic,investigational
C[C@@H]1O[C@@H](NNC(=O)c2ccc(Cl)cc2)[C@@H](O)[C@@H](O)[C@H]1O	5359125	OAIYFOLWCRGYHD-LLYZDRDTSA-N	316.741	-0.598	50	40	DBGB	
O=C(CSc1nnc(=O)[nH]c1O)N/N=C/c1cccnc1	1794391	PPMADQFAOILAQQ-WLRTZDKTSA-N	306.307	-0.492	50	40	DBGB	
Cn1nccc1C(=O)NNC(=S)NC(=O)c1cccnc1	2368315	ZAIGAXFCRVSBES-UHFFFAOYSA-N	304.335	-0.236	50	40	DBGB	
O=C(N/N=C/c1ccc2c(c1)OCCO2)C(=O)N1CCOCC1	408718324	KAKBQYNBZQSMEN-MHWRWJLKSA-N	319.317	-0.233	50	40	DBGB	
NNC(=O)C12C3[C@@H]4[C@H]1C1[C@H]2[C@H]3C4(Br)C12OCCO2	4085798	HJFQPSKNVNPHCA-LVEPVHQESA-N	313.151	-0.395	50	40	DBGB	
OC[C@H]1O[C@H](Oc2ccc(N=C=S)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	22061661	RWANFUZQWINQBY-BNDIWNMDSA-N	313.331	-0.400	50	40	DBGB	in-vitro
N#C/C(=C\NC(=S)N/N=C1/C(=O)Nc2ccccc21)C(N)=O	104302269	URXBZWDGMFPSOW-VOTSOKGWSA-N	314.330	-0.300	50	40	DBGB	
NNC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	6052040	PFOQPHDFEKCREH-PSASIEDQSA-N	319.770	-0.546	50	40	DBGB	
O=[N+]([O-])N(CCCCl)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	100878842	HYMRWMRGKPQBTM-UHFFFAOYSA-N	301.599	-0.407	50	40	DBGB	
CCC/C=N/NC(=O)c1nnn(-c2nonc2N)c1COC	12418961	DFLIOOUKABOLIU-WLRTZDKTSA-N	308.302	-0.105	50	40	DBGB	
COc1ccc2c(c1)=C(NNC(=O)Cc1cccs1)C(=O)N=2	100511546	GQXNTJDABSGDNP-UHFFFAOYSA-N	315.354	-0.112	50	40	DBGB	
NNC(=O)C[C@@H](C(=O)NN)c1ccc(Br)cc1	57351479	VARXMSUTLQYFFY-MRVPVSSYSA-N	301.144	-0.097	50	40	DBGB	
O=C(NP(=O)(NC(=O)N1CC1)NC(=O)N1CC1)N1CC1	104081416	XTJCJPPNEUTKJX-UHFFFAOYSA-N	302.231	-0.830	50	40	DBGB	
O=C(CCl)N[C@@H]1CS(=O)(=O)C[C@H]1OC(=O)CCl	217383688	GUXCMRXETXUZFU-PHDIDXHHSA-N	304.151	-0.711	50	40	DBGB	
CS(=O)(=O)NC[C@H](Cl)[C@@H](Cl)CNS(C)(=O)=O	1603926	XPWJWJDVVVEKJH-WDSKDSINSA-N	313.228	-0.700	50	40	DBGB	
COc1cc(/C=C/C(=O)NCC(=O)NN)cc(OC)c1OC	1671107	USIWGWXONTYEAC-SNAWJCMRSA-N	309.322	-0.168	50	40	DBGB	
CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NN)cc1	6326762	FTSWDGZVABJTIU-UHFFFAOYSA-N	301.368	-0.010	50	40	DBGB	
C/C=N\NC(=O)CNC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1	4892615	IAJWIRJPCIPVSQ-CFZMTHNTSA-N	321.293	-0.437	50	40	DBGB	
CCOC(=O)C(CC[C@H](O)C#N)(NC(C)=O)C(=O)OCC	100077213	ZHBGLRYTWCXESY-JTQLQIEISA-N	300.311	-0.348	50	40	DBGB	
O=C(O)COc1ccccc1/C=N/NC(=O)[C@H]1C=NNC1=O	100948971	WQQNPBSNRJYJQH-SVOHMGGZSA-N	304.262	-0.668	50	40	DBGB	
CC(C)=NNC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	122047	UVMBESATSMTQTR-UHFFFAOYSA-N	306.326	-0.664	50	40	DBGB	biogenic
Nc1cc(=O)[nH]c(SCC(=O)NNC(=O)c2ccccc2)n1	18117426	IXKZHAUJBFVIBN-UHFFFAOYSA-N	319.346	-0.095	50	40	DBGB	
O=C(CN1CCOCC1)N/N=C\c1ccc(N2CCOCC2)o1	59246499	XQUIUMNSKXLVRN-WJDWOHSUSA-N	322.365	-0.102	50	40	DBGB	
Cc1nnc(SCC(=O)NNC(=O)c2ccccc2)n1N	5993047	MISNXMMBJOMFQN-UHFFFAOYSA-N	306.351	-0.146	50	40	DBGB	
C/C(CC(=O)Nc1cccc(C)c1)=N\NC(=O)C(=O)NCCO	4387209	DGPWVRRAOLLINH-WOJGMQOQSA-N	320.349	-0.076	50	40	DBGB	
COc1cc(/C=N/NC(=O)Cn2nnnc2N)cc(OC)c1O	16195061	VEJOLMZKMADQPX-LHHJGKSTSA-N	321.297	-0.872	50	40	DBGB	
[N-]=[N+]=NCCOCCOCCOCCOCCC(=O)NN	953126577	BUAWGAVOHIVJRC-UHFFFAOYSA-N	305.335	-0.257	50	40	DBGB	
Cc1cccc(OCC(=O)NN=C2C(=O)NC(=O)NC2=O)c1C	3034178	VJUQROMFWGFCTA-UHFFFAOYSA-N	318.289	-0.480	50	40	DBGB	
Cc1csc(CC(=O)NNC(=O)CN2CCO[C@@H](C)C2)n1	22134838	RKTBYTUXTGIHAT-JTQLQIEISA-N	312.395	-0.138	50	40	DBGB	
C/C(CC(=O)Nc1ccccn1)=N\NC(=O)C(=O)NCCO	100032463	KNMJMWYKMZBANO-RQZCQDPDSA-N	307.310	-0.989	50	40	DBGB	
Cc1nnc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)s1	575420315	APFBJTSZUIKBPK-NTSWFWBYSA-N	310.788	0.372	50	40	DBGB	
Cc1nnc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2Cl)s1	575420316	APFBJTSZUIKBPK-PHDIDXHHSA-N	310.788	0.372	50	40	DBGB	
COc1cccc(OCC(=O)NNC(=O)C(=O)N2CCCC2)c1	2248934	FBWIJRBYQPAVGT-UHFFFAOYSA-N	321.333	-0.156	50	40	DBGB	
CC(C)C(=O)NNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O	5267820	QFLJXWCCBBEUJX-UHFFFAOYSA-N	304.306	-0.507	50	40	DBGB	
C/C(=N/NC(=O)CNc1n[nH]c(=O)[nH]c1=O)c1ccc(F)cc1	5012103	FZYIIKGDFJIKFW-IDUWFGFVSA-N	320.284	-0.450	50	40	DBGB	
O=C(CCCO)NN[C@@H]1CC(=O)N(c2cccc(F)c2)C1=O	100198567	MDTBPMVZCISXFV-LLVKDONJSA-N	309.297	-0.149	50	40	DBGB	
CCOC(=O)NNC(=O)CNC(=O)c1ccc2c(c1)OCO2	13002143	VNJJTCZKIWWNTG-UHFFFAOYSA-N	309.278	-0.078	50	40	DBGB	
COc1ccc(C(=O)NN)cc1S(=O)(=O)N1CCOCC1	223469171	WIOPICYWLAZLRO-UHFFFAOYSA-N	315.351	-0.680	50	40	DBGB	
C/C(NNC(=O)c1ccn(C)n1)=C1/C(=O)NC(=O)SC1=O	101540677	MYWNILUEGWMJRP-FNORWQNLSA-N	309.307	-0.562	50	40	DBGB	
O=C1NC(=O)[C@H](CCSSCC[C@H]2NC(=O)NC2=O)N1	18155743	ZSFWQLYGMPDZIZ-OLQVQODUSA-N	318.380	-0.436	50	40	DBGB	
CN(C(=O)CCl)[C@@H]1CS(=O)(=O)C[C@H]1OC(=O)CCl	217384028	GXRZBTNGYRVSJN-RNFRBKRXSA-N	318.178	-0.369	50	40	DBGB	
O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cccc(O)c1	116828	MFYKEHMLJYRRPI-VGOFMYFVSA-N	303.278	-0.753	50	40	DBGB	
C/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](C)C=2C(=O)OCC	5458075	GCWVEYMQTNBYJX-YHESJLBYSA-N	305.359	-0.275	50	40	DBGB	
CN1C(=O)C(=CNNC(=O)c2cccnc2)C(=O)N(C)C1=O	10128114	OBGBEJQIBXIXQR-UHFFFAOYSA-N	303.278	-0.750	50	40	DBGB	
CC(=O)N[C@H](CSSC[C@@H](NC(C)=O)C(=O)O)C(=O)O	1737886	YTPQSLLEROSACP-HTQZYQBOSA-N	324.380	-0.454	50	40	DBGB	in-vitro
COCCNC(=O)C(=O)N/N=C/c1ccc(C(=O)OC)cc1	4697559	ZEPDBGJIRXKCIX-CXUHLZMHSA-N	307.306	-0.314	50	40	DBGB	
Cc1nnc(NC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)s1	575420317	APFBJTSZUIKBPK-RITPCOANSA-N	310.788	0.372	50	40	DBGB	
O=C(CCCO)NN[C@H]1CC(=O)N(c2cccc(F)c2)C1=O	2727868	MDTBPMVZCISXFV-NSHDSACASA-N	309.297	-0.149	50	40	DBGB	
O[C@H](CBr)[C@@H](O)[C@H](O)[C@@H](O)CBr	3830688	VFKZTMPDYBFSTM-JGWLITMVSA-N	307.966	-0.780	50	40	DBGB	
Cn1c(=O)cc(C(=O)N/N=C/c2ccc(O)cc2O)[nH]c1=O	3151679	QYVYEZVZAVVZBF-MKMNVTDBSA-N	304.262	-0.751	50	40	DBGB	
O=S(=O)(c1ccccc1)n1c(B(O)O)cc2cnccc21	170027191	AEPCINJIBTWCOL-UHFFFAOYSA-N	302.120	-0.047	50	40	DBGB	
O=C(CC[C@H]1NC(=O)NC1=O)NNC(=O)Cc1ccccc1	33028886	YXTARENNBNIBHE-SNVBAGLBSA-N	304.306	-0.635	50	40	DBGB	
CC(C)NC(=O)C(=O)NNS(=O)(=O)c1ccccc1F	14077102	XQVAFANGVADWKQ-UHFFFAOYSA-N	303.315	-0.340	50	40	DBGB	
O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)OCCOCCO)C1	40168510	OQMQKJLNJZVLAA-HTQZYQBOSA-N	317.816	-0.709	50	40	DBGB	
O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1Cl	56167	DBRMMUAYSXSYOV-PJQLUOCWSA-N	322.712	-0.326	50	40	DBGB	
CCNC(=S)NNC(=O)CNC(=O)c1cccc(OC)c1	9304583	YZRIKXAZYLKFEN-UHFFFAOYSA-N	310.379	-0.060	50	40	DBGB	
O=C(NNC(=O)c1ccccc1)NNC(=O)c1cnccn1	103060626	PMHFJGYTCYGEAP-UHFFFAOYSA-N	300.278	-0.234	50	40	DBGB	
O[C@H](CI)[C@@H]1OCO[C@H]2COCO[C@@H]21	5249499	RKESAPZSNHHWNM-KVPKETBZSA-N	316.091	-0.103	50	40	DBGB	
O[C@H]1CO[C@@H](CCl)O[C@H]1[C@H]1O[C@@H](CCl)OC[C@H]1O	5201926	CPQSIZCVHYOGCK-UXOIPIPASA-N	303.138	-0.331	50	40	DBGB	
C/C(=N/NC(=O)c1ccccc1O)c1c(O)[nH]c(=O)[nH]c1=O	102417120	VSSIGZKKDJCFDW-SOFYXZRVSA-N	304.262	-0.372	50	40	DBGB	
O=C(O)COc1ccccc1/C=N/NC(=O)Cc1cc(=O)[nH][nH]1	5349998	MOHAVHRROUGTPZ-VIZOYTHASA-N	318.289	-0.141	50	40	DBGB	
COc1ccc(/C=N/NC(=O)Cn2nnnc2N)cc1OC	547790	LILGBGMGZQDLMW-MKMNVTDBSA-N	305.298	-0.577	50	40	DBGB	
O=C(CCl)N[C@H]1CS(=O)(=O)C[C@H]1OC(=O)CCl	217383756	GUXCMRXETXUZFU-NTSWFWBYSA-N	304.151	-0.711	50	40	DBGB	
O[C@H](CBr)[C@@H](O)[C@@H](O)[C@H](O)CBr	3830687	VFKZTMPDYBFSTM-KAZBKCHUSA-N	307.966	-0.780	50	40	DBGB	biogenic
OC[C@H]1O[C@@H](Oc2ccc(N=C=S)cc2)[C@H](O)[C@@H](O)[C@H]1O	34598055	RWANFUZQWINQBY-KSSYENDESA-N	313.331	-0.400	50	40	DBGB	
O=C(NN[C@@H]1CS(=O)(=O)C[C@H]1O)c1ccccc1Cl	256030986	WTEIURMLRCZKAA-NXEZZACHSA-N	304.755	-0.268	50	40	DBGB	
O=C(CCC(=O)N1CCOCC1)NNC(=O)c1cccnc1	4599427	RQOIEPNIWOJHQJ-UHFFFAOYSA-N	306.322	-0.518	50	40	DBGB	
COc1ccc(C(=O)NNc2cc(=O)n(C)c(=O)n2C)cc1	2706490	AQYYWWPTPVCPEJ-UHFFFAOYSA-N	304.306	-0.151	50	40	DBGB	
CNc1nc(S[C@H](C)C(=O)NN)nc(N2CCOCC2)n1	1443451	HKNHPAFZGIJKAM-SSDOTTSWSA-N	313.387	-0.780	50	40	DBGB	
Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3nonc3N)ccc21	408719848	GLFUUTZBGVVVNY-GIDUJCDVSA-N	315.293	-0.394	50	40	DBGB	
CN(C)CCOC(=S)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl	40168379	UMUIRNZSSMQNJO-JGVFFNPUSA-N	300.833	-0.157	50	40	DBGB	
NC(=O)NNCn1c(=S)sc(=S)n1CNNC(N)=O	16136377	GWGFHOZQIUUKSN-UHFFFAOYSA-N	324.417	-0.929	50	40	DBGB	
O=C(CSCc1ccccc1)NN=C1C(=O)NC(=O)NC1=O	30835936	KABLTGUZTQYALW-UHFFFAOYSA-N	320.330	-0.242	50	40	DBGB	
CN(C(=O)CCl)[C@H]1CS(=O)(=O)C[C@@H]1OC(=O)CCl	217383938	GXRZBTNGYRVSJN-BQBZGAKWSA-N	318.178	-0.369	50	40	DBGB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@@H](N)Cc1ccccc1	5072043	IEXUGUYYLXFHNR-OPFCKLNOSA-N	315.333	-0.608	50	40	DBGB	
O=C1NC(=S)NC(=O)C1=CNNC(=O)c1ccccc1O	3067008	RTNXIUYYULJLHK-UHFFFAOYSA-N	306.303	-0.959	50	40	DBGB	
COc1ccc(C(=O)NN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	73667058	CMZAXTFKZWPKRK-MNOVXSKESA-N	300.336	-0.913	50	40	DBGB	
O=C(CSc1nnc(=O)[nH]c1O)N/N=C/c1ccccn1	1794389	GMWPKKGROIJFCM-WLRTZDKTSA-N	306.307	-0.492	50	40	DBGB	
O[C@H](CBr)[C@@H](O)[C@@H](O)[C@@H](O)CBr	3830686	VFKZTMPDYBFSTM-FBXFSONDSA-N	307.966	-0.780	50	40	DBGB	
CN1C(=O)C(=CNNC(=O)c2ccncc2)C(=O)N(C)C1=S	5648732	VFEFQDIIVNRUPH-UHFFFAOYSA-N	319.346	-0.585	50	40	DBGB	
CN(C)c1ccc(/C=N/NC(=O)c2cc(=O)n(C)c(=O)[nH]2)cc1	8743104	HXYZPAOSMKIFDP-CXUHLZMHSA-N	315.333	-0.097	50	40	DBGB	
Nc1ncnc(NNC(=O)CNC(=O)c2ccco2)c1[N+](=O)[O-]	9391681	CTVWDLMJBXZGBR-UHFFFAOYSA-N	321.253	-0.567	50	40	DBGB	
O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccccc1	20623128	OZPHDJLTNSKESF-QGOAFFKASA-N	318.377	-0.025	50	40	DBGB	
Nc1nnn(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)n1	36107994	ZZKKWQOPYVIMBC-UUILKARUSA-N	306.242	-0.981	50	40	DBGB	
COCCNC(=O)C(=O)NNC(=O)Cc1ccc(Cl)cc1	5720051	BQNXQNIHCGGFQS-UHFFFAOYSA-N	313.741	-0.208	50	40	DBGB	
C[C@@H]1O[C@H](NNC(=O)c2ccc(Cl)cc2)[C@H](O)[C@H](O)[C@H]1O	3068056	OAIYFOLWCRGYHD-PGRGYFNBSA-N	316.741	-0.598	50	40	DBGB	
C[C@@H](NC(N)=O)C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1	5267841	JIRLTOBTNNOOEA-MRVPVSSYSA-N	316.321	-0.106	50	40	DBGB	
O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccco1	19831275	XRNNRRJISQBWLI-LFIBNONCSA-N	308.338	-0.432	50	40	DBGB	
CN1C(=O)/C(=C/NNC(=O)c2ccncc2)C(O)=NC1=S	6856307	KGPPWJKNIJEHRC-SOFGYWHQSA-N	305.319	-0.087	50	40	DBGB	
COCCNC(=O)C(=O)N/N=C(\C)CC(=O)Nc1ccccn1	100527457	OGCAUGQUMACOOZ-VCHYOVAHSA-N	321.337	-0.335	50	40	DBGB	
CC(=O)NNC(=O)CN1CCC(C(=O)NCC(F)(F)F)CC1	27779826	SYUSGDXZFBMLFG-UHFFFAOYSA-N	324.303	-0.456	50	40	DBGB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NN)cc1Cl	16188002	VZQHWCFSKKQQTL-UHFFFAOYSA-N	307.759	-0.041	50	40	DBGB	
CC(C)(C)OC(=O)N1CCN(c2ncc(B(O)O)cn2)CC1	169747344	IDJPIEOJGORRPU-UHFFFAOYSA-N	308.147	-0.787	50	40	DBGB	
NC(=O)COc1ccc(/C=N/NC(=O)CN2CCOCC2)cc1	19898430	AVFZJACAYZBGLC-RQZCQDPDSA-N	320.349	-0.667	50	40	DBGB	
NNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NN	17314464	JGGOTNGCSVXTHL-JTQLQIEISA-N	309.326	-0.959	50	40	DBGB	
COc1ccc(/C(C)=N/NC(=O)Cn2nnnc2N)c(OC)c1	13552060	YYMIJEJBVFZKMV-OVCLIPMQSA-N	319.325	-0.187	50	40	DBGB	
O=C(CN1CCOCC1)NNC(=S)NC(=O)c1ccccc1	66091661	JDYPOPRMDNNNPQ-UHFFFAOYSA-N	322.390	-0.346	50	40	DBGB	
CCOC(=O)CNC(=O)NNC(=O)Cc1csc(C)n1	6550052	VRHXGNDJFOWTKO-UHFFFAOYSA-N	300.340	-0.112	50	40	DBGB	
Cc1nnc(NNC(=O)CCNC(=O)c2ccccc2)[nH]c1=O	11334827	SIFYMPZXQHKJLX-UHFFFAOYSA-N	316.321	-0.263	50	40	DBGB	
CC(C)NC(=S)NNC(=O)Cn1nnc2ccccc2c1=O	15667607	ADBSZNKNAZJYDE-UHFFFAOYSA-N	320.378	-0.305	50	40	DBGB	
CS(=O)(=O)Nc1ccc(Cc2noc(C(=O)NN)n2)cc1	78404284	WPLOOOOSJGSMTC-UHFFFAOYSA-N	311.323	-0.365	50	40	DBGB	
O=C(CN1C(=O)NC2(CCCCC2)C1=O)NNC(=O)C1CC1	32967458	NWDJYYMGOAELPR-UHFFFAOYSA-N	308.338	-0.202	50	40	DBGB	
C=CCN1C(=O)/C(=C/NNC(=O)c2ccncc2)C(=O)N=C1O	4857502	HTSFIKNZASOAMC-CSKARUKUSA-N	315.289	-0.331	50	40	DBGB	
COCCCNC(=O)C(=O)N/N=C/c1ccc(C(=O)O)cc1	59515806	UJHNXNWMYFCKRC-CXUHLZMHSA-N	307.306	-0.012	50	40	DBGB	
O=C(C[C@@H]1SC(=O)NC1=O)NNC(=O)c1ccccc1O	1237865	MRSYTSMPTIJMHG-QMMMGPOBSA-N	309.303	-0.105	50	40	DBGB	
C[C@@H](Sc1nnc(S[C@H](C)C(=O)NN)s1)C(=O)NN	2254704	FWIUBIQHYDKZBO-QWWZWVQMSA-N	322.441	-0.521	50	40	DBGB	
C/C(=N\NC(=O)Cn1nnc(N)n1)c1ccc([N+](=O)[O-])cc1	8816720	UZZULFLTPXJYQM-NTUHNPAUSA-N	304.270	-0.296	50	40	DBGB	
O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)OCCOCCO)C1	40168508	OQMQKJLNJZVLAA-SFYZADRCSA-N	317.816	-0.709	50	40	DBGB	
CS(=O)(=O)NC[C@@H](Cl)[C@H](Cl)CNS(C)(=O)=O	1598027	XPWJWJDVVVEKJH-PHDIDXHHSA-N	313.228	-0.700	50	40	DBGB	
Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccco1	2541945	BIXNNHJQKUZSIB-WLRTZDKTSA-N	302.254	-0.102	50	40	DBGB	
CCc1ccc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1	55828	HZCTWVVGNJLFQP-FRKPEAEDSA-N	316.321	-0.417	50	40	DBGB	
NC(=O)N/N=C\C(=O)c1ccc(C(=O)/C=N/NC(N)=O)cc1	13402906	GZUMLQGDIIYJEA-OPCYYNASSA-N	304.266	-0.640	50	40	DBGB	
Cc1ccc(C)c(OCC(=O)NN=C2C(=O)NC(=O)NC2=O)c1	3034363	XZTUOLZJNFFAHE-UHFFFAOYSA-N	318.289	-0.480	50	40	DBGB	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O	3124170	ABPJJUQHJCLVKX-LHHJGKSTSA-N	303.234	-0.265	50	40	DBGB	
COc1ccccc1OCC(=O)NNC(=O)C(=O)N1CCCC1	2216589	YCKOSJVEBVGCRO-UHFFFAOYSA-N	321.333	-0.156	50	40	DBGB	
O[C@H](CI)[C@@H]1OCO[C@@H]2COCO[C@@H]12	5249501	RKESAPZSNHHWNM-OOJXKGFFSA-N	316.091	-0.103	50	40	DBGB	
O=C(NNC(=O)C(F)(F)F)c1ccc(-n2cnnn2)cc1	44980592	QZPSEQJECKFBAP-UHFFFAOYSA-N	300.200	-0.014	50	40	DBGB	
NC(=O)N/N=C/c1c(N2CCOCC2)nc2ccccn2c1=O	230625	UKBOSZSFSNVAOV-CXUHLZMHSA-N	316.321	-0.467	50	40	DBGB	
NC(=O)N/N=C/[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	18193275	HEICDJVBSJDTQR-RQTLQMQPSA-N	305.319	-0.295	50	40	DBGB	
CS(=O)(=O)N[C@H](CCl)[C@@H](CCl)NS(C)(=O)=O	104063556	NLWMFMPCBFRHIV-PHDIDXHHSA-N	313.228	-0.700	50	40	DBGB	
CS(=O)(=O)N[C@@H](CCl)[C@H](CCl)NS(C)(=O)=O	1592237	NLWMFMPCBFRHIV-WDSKDSINSA-N	313.228	-0.700	50	40	DBGB	
COCCNC(=O)C/C(C)=N/NC(=O)C(=O)Nc1ccccn1	100527403	PUIVNNGQFCZUNT-VCHYOVAHSA-N	321.337	-0.335	50	40	DBGB	
O=C(CCl)N(CCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1	217377713	VWFFNOQREWLVAG-LLVKDONJSA-N	324.830	-0.427	50	40	DBGB	
COCCNC(=O)C(=O)N/N=C/c1ccc(OC)cc1OC	3059947	AKSITNMVYMWXLW-CXUHLZMHSA-N	309.322	-0.084	50	40	DBGB	
O=C(O)COc1ccc(/C=N\NC(=O)CN2CCOCC2)cc1	59246523	NDBKZNCNYWSVOV-SXGWCWSVSA-N	321.333	-0.068	50	40	DBGB	
CS(=O)(=O)OC[C@H](O)[C@@H](O)CI	1721556	HOSHMKJUNNYSNM-WHFBIAKZSA-N	310.109	-0.881	50	40	DBGB	
NNC(=O)OCCOc1ccc(OCCOC(=O)NN)cc1	255187695	GEIZCGUIJJAKOS-UHFFFAOYSA-N	314.298	-0.356	50	40	DBGB	
O=C(CN1CCS(=O)(=O)CC1)N/N=C/c1cccs1	36382163	XZGZVUJVUITRCG-XYOKQWHBSA-N	301.393	-0.071	50	40	DBGB	
C[C@@H]1O[C@@H](NNC(=O)c2ccc(Cl)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	5359253	OAIYFOLWCRGYHD-UDHFDDIWSA-N	316.741	-0.598	50	40	DBGB	
CNS(=O)(=O)c1cc(C(=O)NNC(=O)CC(C)C)n(C)c1	25635740	PUVNKSNDTDAQNM-UHFFFAOYSA-N	316.383	-0.260	50	40	DBGB	
CCCCC(C[C@H](O)COCC(C)C)(C(=O)NN)C(=O)NN	4807822	HSIGXXJXKZPEEY-NSHDSACASA-N	318.418	-0.434	50	40	DBGB	
Cc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N	62568	UBRMKYYOEIYJDU-GIDUJCDVSA-N	313.281	-0.300	50	40	DBGB	
COc1ccc(/C=N/NC(=O)Cn2nnnc2N)cc1[N+](=O)[O-]	33645510	NWVQGOBEPBVZDA-WLRTZDKTSA-N	320.269	-0.678	50	40	DBGB	
O=C(NN[C@H]1CS(=O)(=O)C[C@@H]1O)c1ccccc1Cl	256030987	WTEIURMLRCZKAA-UWVGGRQHSA-N	304.755	-0.268	50	40	DBGB	
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NN	16187998	UENZKXSFKLTGNO-UHFFFAOYSA-N	307.759	-0.041	50	40	DBGB	
CC(C)(O)C(C)(C)NS(=O)(=O)c1cccc(B(O)O)c1	263583582	LSBRAZZEYQOKEA-UHFFFAOYSA-N	301.173	-0.806	50	40	DBGB	
CC[C@@H](C)NC(=O)C/C(C)=N/NC(=O)C(=O)NCCOC	5247707	YNXZBQRLFLUFKX-PQDUMBNFSA-N	300.359	-0.454	50	40	DBGB	
Nc1nnc(CC(=O)NN=c2c(=O)c3ccccc3c2=O)s1	5604823	OGRSWXWMCUYXLY-UHFFFAOYSA-N	315.314	-0.956	50	40	DBGB	
NC(=O)N/N=C/C(=O)c1ccc(C(=O)/C=N/NC(N)=O)cc1	100369022	GZUMLQGDIIYJEA-IAGONARPSA-N	304.266	-0.640	50	40	DBGB	
Cc1ccc(NC(=O)NNC(N)=O)cc1NC(=O)NNC(N)=O	100936921	JYIUOCSXJBCFKD-UHFFFAOYSA-N	324.301	-0.595	50	40	DBGB	
NNC(=O)Cn1nc([N+](=O)[O-])cc1I	953126670	FLNAQUJTLYBORY-UHFFFAOYSA-N	311.039	-0.614	50	40	DBGB	
COCCNC(=O)C(=O)N/N=C/c1c(OC)cccc1OC	6441103	HGJUFHBCKAIWNE-CXUHLZMHSA-N	309.322	-0.084	50	40	DBGB	
CCN(CC)CCNS(=O)(=O)c1ccc(C(=O)NN)cc1	3330559	BGEQEYUTSFOFOL-UHFFFAOYSA-N	314.411	-0.090	50	40	DBGB	
O[C@H](CI)[C@@H]1OCO[C@@H]2COCO[C@H]12	5249498	RKESAPZSNHHWNM-NGJRWZKOSA-N	316.091	-0.103	50	40	DBGB	
Cc1nnc(NNC(=O)c2cccc(S(C)(=O)=O)c2)[nH]c1=O	22383336	GTNAKCHZNHKOCT-UHFFFAOYSA-N	323.334	-0.366	50	40	DBGB	
CCOC(=O)N(CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	33354137	IOTGIKKHKAAWBO-UHFFFAOYSA-N	311.163	-0.489	50	40	DBGB	
CCN(CC(=O)NN)S(=O)(=O)c1cc(F)ccc1OC	223468293	AFGCTMBPEPZQHB-UHFFFAOYSA-N	305.331	-0.165	50	40	DBGB	
O=C(NC(=S)NNC(=O)c1cnccn1)c1cccnc1	2229288	WWFGZJRECACWCH-UHFFFAOYSA-N	302.319	-0.179	50	40	DBGB	
O=C(OCCCl)[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	5029761	OPZOUDUNAZXSTL-BIIVOSGPSA-N	322.676	-0.894	50	40	DBGB	
NC(=O)NNC(=O)COCC(=O)Nc1ccc(Cl)cc1	4690088	MPMBCIKTJFAHMA-UHFFFAOYSA-N	300.702	-0.005	50	40	DBGB	
Nc1nnnn1CC(=O)N/N=C/c1cc2c(cc1Cl)OCO2	6320760	DZCWAMIVWLFNSG-LZWSPWQCSA-N	323.700	-0.212	50	40	DBGB	
CCOc1ccc(/C=N/NC(=O)Cn2nnc(N)n2)cc1O	547952	UOWBMKLNWFNPBJ-MKMNVTDBSA-N	305.298	-0.490	50	40	DBGB	
NNC(=O)C[C@H](C(=O)NN)c1ccc(Br)cc1	57351481	VARXMSUTLQYFFY-QMMMGPOBSA-N	301.144	-0.097	50	40	DBGB	
Cc1nn(C)c(F)c1/C=N/NC(=O)Cn1cnc([N+](=O)[O-])n1	252510911	ZRFLOXZPZFAFCO-QLKAYGNNSA-N	310.249	-0.482	50	40	DBGB	
O=C(NCc1nc(C2CC2)n[nH]1)NNC(=O)c1cccnn1	1564831575	XCVKLHNYWIDCBS-UHFFFAOYSA-N	302.298	-0.384	50	40	DBGB	
NNC(=O)CCc1nc2sc3c(c2c(=O)n1N)CCCC3	1504757	CPSJILZVHWWMQZ-UHFFFAOYSA-N	307.379	-0.027	50	40	DBGB	
COc1ccc(C(=O)NN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	73667063	CMZAXTFKZWPKRK-GHMZBOCLSA-N	300.336	-0.913	50	40	DBGB	
CN1C(=O)NC(=O)/C(=C\NNC(=O)/C=C/c2ccccc2)C1=O	408532048	LUWHCFIXOBYVHZ-MFDVASPDSA-N	314.301	-0.087	50	40	DBGB	
O=S1(=O)C[C@H](NC(=S)OCCOCCO)[C@@H](Cl)C1	40168512	OQMQKJLNJZVLAA-YUMQZZPRSA-N	317.816	-0.709	50	40	DBGB	
Cn1c(=O)[nH]c(=O)c2c1nc(NNC=O)n2Cc1ccccc1	2193694	WCGLSWFKLQXJPM-UHFFFAOYSA-N	314.305	-0.456	50	40	DBGB	
NC(=O)N/N=C\C(=O)c1ccc(C(=O)/C=N\NC(N)=O)cc1	17949795	GZUMLQGDIIYJEA-KNBRTIFXSA-N	304.266	-0.640	50	40	DBGB	
COCCCNC(=O)C(=O)N/N=C/c1ccccc1C(=O)O	59444299	PMSUAXMXKSSUAC-CXUHLZMHSA-N	307.306	-0.012	50	40	DBGB	
O=C1NC(=O)[C@@H](CCSSCC[C@H]2NC(=O)NC2=O)N1	1596724	ZSFWQLYGMPDZIZ-PHDIDXHHSA-N	318.380	-0.436	50	40	DBGB	
CCCCC(C[C@@H](O)COCC(C)C)(C(=O)NN)C(=O)NN	4807827	HSIGXXJXKZPEEY-LLVKDONJSA-N	318.418	-0.434	50	40	DBGB	
CC(C)C(=O)NNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1	12849862	YDUMLQVZUYICIW-UHFFFAOYSA-N	321.380	-0.701	50	40	DBGB	
CC(C)C(=O)NNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	32770173	WRRZAXPYMZOURK-UHFFFAOYSA-N	319.321	-0.951	50	40	DBGB	
CS(=O)(=O)OC[C@@H](O)[C@H](O)CI	1721555	HOSHMKJUNNYSNM-RFZPGFLSSA-N	310.109	-0.881	50	40	DBGB	
COC(=O)NNC(=O)c1nc(S(C)(=O)=O)n2ccccc12	95943463	LNSQSRLVSVOXSU-UHFFFAOYSA-N	312.307	-0.261	50	40	DBGB	
CN(C)/C=N/c1c(C(C#N)=C(C#N)C#N)c(=O)n(C)c(=O)n1C	8439385	RVPGAABCOYQHJQ-QGMBQPNBSA-N	311.305	-0.370	50	40	DBGB	
COc1ccc(-n2nc(C(=O)NN)c(N)c(C#N)c2=O)cc1	5514039	XUPCYRUVDVTXMR-UHFFFAOYSA-N	300.278	-0.702	50	40	DBGB	
CC(C)CNC(=O)C(=O)N/N=C/c1ccc(OCC(N)=O)cc1	4525710	LWONFMDYPDUIKV-QGMBQPNBSA-N	320.349	-0.227	50	40	DBGB	
CN1N=C(C(=O)NNC(=O)c2cc([N+](=O)[O-])cn2C)CCC1=O	12623951	NUEWTMOTIXIORC-UHFFFAOYSA-N	322.281	-0.698	50	40	DBGB	
COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)NN)c1	16188000	ITTAQYPOFMDTAQ-UHFFFAOYSA-N	303.340	-0.686	50	40	DBGB	
CCN1C(=O)/C(=N\NC(=O)CCC(=O)NN)c2ccccc21	27986309	CXVGPNYOSCGMES-AQTBWJFISA-N	303.322	-0.357	50	40	DBGB	
O=S1(=O)C[C@H](Cl)[C@H](NC(=S)OCCOCCO)C1	40168514	OQMQKJLNJZVLAA-JGVFFNPUSA-N	317.816	-0.709	50	40	DBGB	
CCO[C@@H](C)C(=O)NNC(=O)c1ccc(-n2cnnn2)cc1	44980598	SLOYLFVRBINIFI-VIFPVBQESA-N	304.310	-0.152	50	40	DBGB	
CC(C)NC(=O)C(=O)N/N=C/c1ccc(OCC(N)=O)cc1	52727308	DMHKFZQMTYMPPW-FRKPEAEDSA-N	306.322	-0.475	50	40	DBGB	
C/C(CC(=O)Nc1ccc(C)cc1)=N\NC(=O)C(=O)NCCO	4387210	WDJXUYLMOCSMTG-WOJGMQOQSA-N	320.349	-0.076	50	40	DBGB	
NC(=O)N/N=C/[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	18193271	HEICDJVBSJDTQR-RWNYKPJXSA-N	305.319	-0.295	50	40	DBGB	
COc1ccc(S(=O)(=O)NNC(=O)C(=O)NC(C)C)cc1	7725930	KBGWICUPWVRGMD-UHFFFAOYSA-N	315.351	-0.471	50	40	DBGB	
O=C(Nc1cnc(O)nc1O)N[C@H]1CS(=O)(=O)C[C@H]1Cl	575421773	RKBUEXPAJKYSIO-XINAWCOVSA-N	322.730	-0.586	50	40	DBGB