smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1nc(C(=O)/C(C#N)=C/c2cc(O)c(O)c([N+](=O)[O-])c2)ccc1=O	1857583559	VLXFSSHUPMHIKK-RUDMXATFSA-N	342.267	0.890	50	1	ECGF	
C[C@H](Oc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1)C(=O)NN	587554140	IZXXYDLNPWAWFP-QMMMGPOBSA-N	341.327	0.860	50	1	ECGF	
COC1=C/C(=C/NNC(=O)CNC(=O)c2cccs2)C=CC1=O	13125071	LAJRJMDWAIACEE-CSKARUKUSA-N	333.369	0.652	50	3	ECGF	
O=C(NN=Cc1ccccc1O)C(=O)N/N=C\c1ccccc1O	4722248	PUMOTLVCXKMSQH-COWLEGPRSA-N	326.312	0.698	50	1	ECGF	
CC(=O)CCC1=C(COC(C)=O)CS(=O)(=O)[C@H]2[C@@H](Cl)C(=O)N12	27327990	OUZNDPAQZXBRNN-AAEUAGOBSA-N	349.792	0.377	50	1	ECGF	
CC(=O)C(OO[C@H](C(C)=O)c1ccc2c(O)nc(O)nc2n1)C(C)=O	587561443	QFJWRKGDCUDFGM-GFCCVEGCSA-N	349.299	0.561	50	1	ECGF	
COc1ccc(C(=O)N/N=C(\C)C2C(=O)N(C)C(=O)N(C)C2=O)cc1	103238317	FGOVBNBAUHPKMB-RQZCQDPDSA-N	346.343	0.468	50	1	ECGF	
N#CC1=C(N)[C@H]2Cc3cc(O)c([C@@H]4COCCO4)cc3O[C@@H]2C=C1N	169344658	IMVORTYJMMLZEP-JECHBYEQSA-N	341.367	0.992	50	1	ECGF	
CSc1ccc(CC(=O)NNC2=c3ccccc3=NC2=O)cc1	200924783	QGNJRMHCAOOGFT-UHFFFAOYSA-N	325.393	0.540	50	1	ECGF	
OB(O)[C@@H]1CCCN1C(=S)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2	169954415	SERBFAPTINXNHG-SYHMHZHXSA-N	338.282	0.464	50	1	ECGF	
N#C/C(C(=O)N=c1nc[nH]s1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1	1857561722	SAFJEWGHUXZAOB-TWGQIWQCSA-N	349.284	0.711	50	1	ECGF	
NNC(=O)c1ccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2c1	586929840	GSUYNXJVWQKWHL-UHFFFAOYSA-N	345.384	0.622	50	1	ECGF	
CCc1cn([C@@H]2O[C@H](CO)[C@@H](Br)[C@@H]2F)c(=O)[nH]c1=O	84653380	ZGCADEVTMALELU-BDNRQGISSA-N	337.145	0.090	50	1	ECGF	
CN(C)CCSSCCNC(=O)c1cnc2nncn2c1	618016917	CGBLSTGRHZSCEQ-UHFFFAOYSA-N	326.451	0.797	50	1	ECGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2cc(O)c(O)c(O)c2)C(=O)OC1=O	169336202	ZTCOLPUCJVVICW-FMIVXFBMSA-N	337.240	0.469	50	1	ECGF	
COc1ccc2c(c1)[C@]1(C(C=O)=C(N)O2)c2c(cnn2C)CCN1C	963953719	CSSKBMSFYNKDJN-SFHVURJKSA-N	340.383	0.922	50	1	ECGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2ccc(NC(N)=O)cc2)C(=O)OC1=O	169336636	DWOKUEZELIYXAE-ZRDIBKRKSA-N	347.283	0.843	50	1	ECGF	
C[C@]1(CI)OC(=O)C[C@@H]2[C@@H](C(=O)O)NC[C@@H]21	27419108	MMEWRYVNRZTNOZ-UEGXPFIPSA-N	339.129	0.416	50	1	ECGF	
C[C@@H](NC(=O)CBr)C(=O)N[C@H](C)C(=O)OC(C)(C)C	169347997	OJXAZCBFDLQGAS-HTQZYQBOSA-N	337.214	0.732	50	1	ECGF	
CCOC1=C/C(=C/NNC(=O)Cn2nnc3ccccc32)C=CC1=O	16677865	YMYSAWKURUKQNZ-ZRDIBKRKSA-N	339.355	0.995	50	3	ECGF	
O=[N+]([O-])c1nccn1C[C@H](O)CNCCI	1546774	QCWRQNYVMAWXPM-SSDOTTSWSA-N	340.121	0.177	50	1	ECGF	
COc1cc(O)cc(OC)c1/C=N/NC(=O)CCCCC(=O)NO	95809789	ZJQMDERNWTZEEV-CXUHLZMHSA-N	339.348	0.925	50	1	ECGF	
O=C(O)[C@@H]1[C@@H]2O[C@H]([C@@H]1C(=O)O)[C@@H](Br)[C@@H]2Br	12670955	YAUAFDGEUWEBOP-GAYJSANJSA-N	343.955	0.696	50	1	ECGF	
O=C(NOCc1ccccc1)c1ncn2c(=O)n(CCCl)nnc12	29204507	IIQFAQWGCPMUDF-UHFFFAOYSA-N	348.750	0.386	50	1	ECGF	
CC1=NC(=O)NC(=O)/C1=C\NNC(=O)[C@H](C)NC(=O)OC(C)(C)C	103981137	SMUDANSGNQTVGF-HWPCKVLBSA-N	339.352	0.115	50	3	ECGF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](c2cc(B(O)O)ccc2F)N1	962924750	UWAYZYKIYDJXDC-GJZGRUSLSA-N	333.099	0.333	50	1	ECGF	
Nc1nonc1C(=O)NN/C=C1\C=C(Br)C=CC1=O	103813385	HITLFELWSAFNEK-SNAWJCMRSA-N	326.110	0.188	50	3	ECGF	
CC(C)C[C@H](NC(=O)[C@H](C)n1ccc2ncccc2c1=O)B(O)O	170186871	IXCMFUUHZQXNIL-FZMZJTMJSA-N	331.181	0.500	50	1	ECGF	
CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)OC(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)OC(=O)[C@@H]21	299814242	SOZJKXQWYILNDF-DVUXSAMHSA-N	348.307	0.147	50	1	ECGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2cc(O)c(O)c(O)c2)C(=O)OC1=O	169320188	FHPOXIOXCPTANA-YHYXMXQVSA-N	335.268	0.974	50	1	ECGF	
CC(=O)C/C(C)=N/[C@H]1C(C#N)=C2CCCN2[C@@]1(O)N1CCOCC1	169302146	NKWFRANHMPWRQY-AKOHYNGRSA-N	332.404	0.660	50	1	ECGF	
CCCSS[C@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	26574815	FYPCQXKHZGJRRI-GRLWKWRFSA-N	333.435	0.236	50	1	ECGF	
C[C@@H]1CC(=O)[C@H](Cc2nc3ccc(C(=O)NN)cc3[nH]2)[C@@H]1C[N+](=O)[O-]	587263213	KRHQKSXOYYXYCN-FBIMIBRVSA-N	345.359	0.827	50	1	ECGF	
CC(C)CCOC(=O)OC(=O)[C@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C	2356770327	KHRGZRZUEWPHGP-GHMZBOCLSA-N	347.389	0.846	50	1	ECGF	
O=C(NNC(=O)c1ccncc1)C(=O)Nc1cc(Cl)ccc1O	1857618076	WFOGTKZKOWOVST-UHFFFAOYSA-N	334.719	0.840	50	1	ECGF	
NNC(=O)CCN1CCN(C2CCN(Cc3ccccc3)CC2)CC1	101272330	JZVAUJKJWHWKGA-UHFFFAOYSA-N	345.491	0.649	50	1	ECGF	
CN(C)CCSSCCNC(=O)CC(=O)N1CCOCC1	618010162	QVUPHCOPLJZVMH-UHFFFAOYSA-N	335.495	0.295	50	1	ECGF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(C(=O)NN)cc3[nH]2)C1=O	587038484	JJKAPJVVQYKTHY-NSHDSACASA-N	345.384	0.959	50	1	ECGF	
CCNC(=S)NNC(=O)c1nnn(Cc2ccc(C)cc2)c1N	957880344	NBYOGKLCCBXDKA-UHFFFAOYSA-N	333.421	0.346	50	1	ECGF	
COc1ccc(C(=O)N[C@@H](CO)C(=O)N/N=C/c2ccccc2)cc1	40892927	MCWFQOBTFFSVEL-ZVCOJXFSSA-N	341.367	0.936	50	1	ECGF	
C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc(C(=O)NN)cc3[nH]2)[C@H]1C[N+](=O)[O-]	587263216	KRHQKSXOYYXYCN-MIMYLULJSA-N	345.359	0.827	50	1	ECGF	
Cc1cn([C@H]2C[C@H](O)[C@@H]([C@H]3CC(=O)SS3)O2)c(=O)[nH]c1=O	40567124	XSYUHHYIWWZJEP-WHQQTDPMSA-N	330.387	0.174	50	1	ECGF	
Cc1ccc(S(=O)(=O)NCC(=O)NN/C=C2\C=CC=CC2=O)cc1	13121633	ZEVVVIUDPPCJRE-JLHYYAGUSA-N	347.396	0.473	50	3	ECGF	
CNCc1cc(N/C(O)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)ccc1O	169336160	BIVHBNCIKIOAKN-WYMLVPIESA-N	348.311	0.778	50	1	ECGF	
N#CC1=C(N)[C@@H]2Cc3cc(O)c([C@@H]4COCCO4)cc3O[C@@H]2C=C1N	101001527	IMVORTYJMMLZEP-LQAWEQHXSA-N	341.367	0.992	50	1	ECGF	
Nc1nccc2c1ncn2[C@@H]1C[C@H](CBr)[C@H](O)[C@@H]1O	26184111	DEWZLIUEUUGPFL-WKNZSSQBSA-N	327.182	0.691	50	1	ECGF	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)OC(=O)[C@@H]3C1(C)[C@H]1C(=O)OC(=O)[C@H]21	73241045	SOZJKXQWYILNDF-LKMVMKDQSA-N	348.307	0.147	50	1	ECGF	
Cn1c(C(=O)NN)cnc1SCC(=O)N1CCc2ccccc21	957853824	TXMXYTRSWGMGMI-UHFFFAOYSA-N	331.401	0.705	50	1	ECGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCC[C@H]1C(=O)O	1857575167	YRSBQHMAAXWAQC-LLGDCAAFSA-N	347.283	0.989	50	1	ECGF	
CO[C@@H](CCNC(=O)N(CCCl)N=O)n1c(=O)cc[nH]c1=O	29212939	XEMUMERSZJGYFF-VIFPVBQESA-N	333.732	0.004	50	1	ECGF	
O=C(CBr)NCCc1nc2cc([N+](=O)[O-])cnc2[nH]1	586971415	RUSXGEYMDZTVFI-UHFFFAOYSA-N	328.126	0.920	50	1	ECGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2ccc(NC=O)cc2)C(=O)OC1=O	169336618	SJJNRQGINHSTRQ-ACCUITESSA-N	332.268	0.921	50	1	ECGF	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)OC(=O)[C@@H]3C1(C)[C@H]1C(=O)OC(=O)[C@@H]21	299814244	SOZJKXQWYILNDF-UVAXCDILSA-N	348.307	0.147	50	1	ECGF	
NCCCC[C@H](NC(=O)N(CCCl)N=O)C(=O)NCCCl	28233817	UQHOFFZWGDNVIF-VIFPVBQESA-N	342.227	0.771	50	1	ECGF	
CCOC(=O)C(=O)NNc1nc2c(s1)C(=O)c1ccccc1C2=O	1625303	MPROGKFSFODNBI-UHFFFAOYSA-N	345.336	0.925	50	1	ECGF	
COC(=O)c1ccnc2[nH]c(CCNC(=O)CBr)nc12	586971758	YIUMVBYHEGMRML-UHFFFAOYSA-N	341.165	0.798	50	1	ECGF	
CC(C)C[C@H](NC(=O)CNC1=CC(=O)c2ccccc2C1=O)B(O)O	1772619762	AXAKUCZKPFGMTQ-HNNXBMFYSA-N	344.176	0.082	50	1	ECGF	
CCOC(=O)[C@@H]1CCC/C1=N\NC(=O)CCn1ccc(=N)nc1O	653798239	MXFAUFKAHKKKRP-NFDWGTCTSA-N	335.364	0.294	50	1	ECGF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)[C@H](OC(C)=O)[C@H](O)[C@H]12	2356455691	FOXVJGRKTTWEEP-FPCVCCKLSA-N	336.340	0.215	50	1	ECGF	
Cc1cc(B(O)O)cc([C@H]2NCCc3c(C(=O)O)cccc32)c1F	963135030	VULCVLFLHDVDKM-INIZCTEOSA-N	329.136	0.747	50	1	ECGF	
NS(=O)(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1	201287004	GKLCWXCSSBEZOG-GIJQJNRQSA-N	333.373	0.291	50	1	ECGF	
OB(O)c1ccc(/C=C/c2ccc(B(O)O)cc2Cl)c(Cl)c1	1772655127	HTUPKLSVPPCVMY-OWOJBTEDSA-N	336.776	0.523	50	1	ECGF	
CCN(CC)C1=CC(=O)/C(=C/NNC(=O)Cc2cc(O)[nH]n2)C=C1	38206935	NMZLQIRHZJQTHO-ZHACJKMWSA-N	331.376	0.527	50	3	ECGF	
O=C(CBr)NCCc1nc2c(S)nc(S)nc2[nH]1	586971765	YNUKQJASRDWREO-UHFFFAOYSA-N	348.251	0.984	50	1	ECGF	
CC(=CC=CCCO)C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@@H](O)[C@@H](Cl)CCN21	2356335166	VHNNDXMHAPLFIS-FHULIHMCSA-N	345.867	0.798	50	1	ECGF	
CC(C)(C)C(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O	27104923	IJPJZIPWPDPXPP-UHFFFAOYSA-N	334.847	0.236	50	1	ECGF	
CNS(=O)(=O)c1cc(-c2nc3cc(C(=O)NN)ccc3[nH]2)n(C)c1	586946616	BDXXAYORNCZYJA-UHFFFAOYSA-N	348.388	0.080	50	1	ECGF	
O=C(NO)c1cccc(C(=O)N/N=C/c2ccccc2OCCO)c1	95808809	UUSVTAMBFVRTAC-WOJGMQOQSA-N	343.339	0.941	50	1	ECGF	
COC1=C/C(=C/NNC(=O)CCn2nnc3ccccc32)C=CC1=O	15973977	JBZKKCWQLAMPIR-VAWYXSNFSA-N	339.355	0.995	50	3	ECGF	
COC1=CC(=O)/C(=C/NNC(=O)c2ccncc2)C(OC)=C1[N+](=O)[O-]	13120571	MYUHSQCHUPMAEG-NTMALXAHSA-N	346.299	0.448	50	3	ECGF	
C[C@H]1C[C@@H](C)C[C@@H]([C@@H](O)C[C@@H]2CCC(=O)NC2=O)C1=NNC(N)=O	254010558	GDXCTNPDYIIQKV-DGORSVRFSA-N	338.408	0.497	50	3	ECGF	
NC(=O)c1nc(Cc2ccccc2)n2c(=O)n(CCCl)nnc12	27189283	SBKFUIRJCGCFNK-UHFFFAOYSA-N	332.751	0.215	50	1	ECGF	
NS(=O)(=O)c1ccc(C(=O)N/N=C2/C(=O)Nc3ccccc32)cc1	109791151	PRKTWKMDBXXIOZ-UHFFFAOYSA-N	344.352	0.420	50	1	ECGF	
CSSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49109857	WBCCRMKAIMYBOV-IOSLPCCCSA-N	329.407	0.039	50	1	ECGF	
CC1=NC=N/C1=C\NNC(=O)c1cccc(S(=O)(=O)N(C)C)c1	201463566	VCMQSENEMIUZPS-JYRVWZFOSA-N	335.389	0.516	50	3	ECGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2cccc(C(N)=O)c2)C(=O)OC1=O	169320135	BPYCIDPCONSPAU-XFFZJAGNSA-N	330.296	0.956	50	1	ECGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N=c1nc[nH]s1	1857565425	ZNKNPJMCROFWAY-LREOWRDNSA-N	333.285	0.825	50	1	ECGF	
O=C1C(Cl)=C(n2cc(F)c(=O)[nH]c2=O)C2(OCCO2)[C@H]1Cl	82052853	FAQPLSISCMRYDD-ZETCQYMHSA-N	337.090	0.016	50	1	ECGF	
CC(=CC=CCCO)C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@H](O)[C@@H](Cl)CCN21	2356335168	VHNNDXMHAPLFIS-QEOLJSOUSA-N	345.867	0.798	50	1	ECGF	
CN(CC(=O)OCc1ccc(Cl)cc1)NC(=O)C[C@@H](N)CCN	473130381	KNWAXJODIDZSIX-ZDUSSCGKSA-N	342.827	0.412	50	1	ECGF	
CS(=O)(=O)CCOP(=O)(NCCCl)NCCCl	3962992	ASGPBYWNNCVIPJ-UHFFFAOYSA-N	327.170	0.813	50	1	ECGF	
CCCc1c(C(=O)N/N=C\c2ccncc2)nnn1-c1nonc1N	33345681	WZUUKYCHDRANSC-IUXPMGMMSA-N	341.335	0.344	50	1	ECGF	
CC(C)C[C@H](NC(=O)CCn1ccc2ccccc2c1=O)B(O)O	169971090	QCKLWTRAVKQTPI-HNNXBMFYSA-N	330.193	0.935	50	1	ECGF	in-vitro
CC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)OCCCl	28766970	REOPSYJQJXJKJF-LBPRGKRZSA-N	327.768	0.730	50	1	ECGF	
Cc1ccc([C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c(B(O)O)c1	963467716	GLBVJSNOWGZLTL-DOTOQJQBSA-N	341.172	0.377	50	1	ECGF	
O=[N+]([O-])c1nccn1C[C@@H](O)CN[C@H]1COCC[C@@H]1Br	13885745	BKORDMXMGXPXFW-GUBZILKMSA-N	349.185	0.294	50	1	ECGF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)[C@H](OC(C)=O)[C@H](O)[C@@H]12	2356455692	FOXVJGRKTTWEEP-QXSJWSMHSA-N	336.340	0.215	50	1	ECGF	
O=C(O)C(=O)N[C@@H](CSSc1nc2ccccc2[nH]1)C(=O)O	84653365	WTIARRXPOTVUFY-QMMMGPOBSA-N	341.370	0.957	50	1	ECGF	
CC(=O)C/C(C)=N/[C@H]1C(C#N)=C2CCCN2[C@]1(O)N1CCOCC1	103174496	NKWFRANHMPWRQY-LJNFXEMMSA-N	332.404	0.660	50	1	ECGF	
CCN(CC)c1ccn(CC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c1	170186887	FMSAUOWZBBGVRM-AWEZNQCLSA-N	337.229	0.237	50	1	ECGF	
CN(C)CCSSCCCNC(=O)CN1CCN(C)CC1	618016725	ASALVRNTKFSMFW-UHFFFAOYSA-N	334.555	0.683	50	1	ECGF	
CNC(=S)NNC(=O)c1nnn(Cc2ccccc2Cl)c1N	957880329	IXVIFZQUAHAPPT-UHFFFAOYSA-N	339.812	0.301	50	1	ECGF	
N#CC1=C(N)[C@@H]2Cc3cc(O)c([C@H]4COCCO4)cc3O[C@H]2C=C1N	101001532	IMVORTYJMMLZEP-ZTFRIQLXSA-N	341.367	0.992	50	1	ECGF	
O=NN(CCCl)C(=O)N[C@H](CC(=O)O)C(=O)NCCCl	28230832	CNSGCTUFYFFLJO-ZCFIWIBFSA-N	329.140	0.117	50	1	ECGF	
O=C1C(Cl)=C(n2cc(F)c(=O)[nH]c2=O)C2(OCCO2)[C@@H]1Cl	82052855	FAQPLSISCMRYDD-SSDOTTSWSA-N	337.090	0.016	50	1	ECGF	
O=C(CSc1ccccn1)NN/C=C1\C=C([N+](=O)[O-])C=CC1=O	13126755	VKYFAIYYMXETTB-CSKARUKUSA-N	332.341	0.978	50	3	ECGF	
N#C[BH2-][n+]1ccc(C(=O)NN[C@H](c2ccccc2)C(F)(F)F)cc1	221566219	ZWXPMHQFBLQXGC-CYBMUJFWSA-N	334.110	0.925	50	1	ECGF	
NNC(=O)c1ccc2nc(CCNC(=O)CBr)[nH]c2c1	586970774	GMQINPMKIGVSNK-UHFFFAOYSA-N	340.181	0.220	50	1	ECGF	
CC(C)(NC(=O)CCl)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587009395	CWWQXMMDVYMCRO-UHFFFAOYSA-N	330.797	0.800	50	1	ECGF	
Cc1c(C(=O)N[C@@H](CC(C)C)B(O)O)nnn1Cc1ccccc1	1857568817	KYQXFSIZVKGSKP-AWEZNQCLSA-N	330.197	0.791	50	1	ECGF	
N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	169336513	DOHRIRCWOAOKHG-ZWNOBZJWSA-N	349.393	0.553	50	1	ECGF	
O=C(Cc1ccccc1)N[C@@H](Cc1cccc(C(=O)O)c1)B(O)O	169748496	ZAHVYMBTUDWUAX-HNNXBMFYSA-N	327.145	0.667	50	1	ECGF	in-vivo
O=C(O)[C@@H]1[C@H]2O[C@H]([C@@H]1C(=O)O)[C@@H](Br)[C@@H]2Br	105001587	YAUAFDGEUWEBOP-UZAAGFTCSA-N	343.955	0.696	50	1	ECGF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1cncc(B(O)O)c1	963579200	HEOCAIVPLHOHEO-ZMZPIMSZSA-N	342.204	0.576	50	1	ECGF	
COC(=O)[C@]1([C@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)[C@@]1(C)O	2356419939	JVJAKTQDSOUGCF-LKWSVKKZSA-N	345.823	0.741	50	1	ECGF	
Cc1sc2c(c1C)CCN[C@@H]2[C@H](Cl)[C@@H](O)[C@H](O)[C@H](O)CO	963015172	WNGYLOODPSRZIZ-NZEXEKPDSA-N	335.853	0.234	50	1	ECGF	
CCCC[C@H](CC(=O)NN)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C	13819892	BHSQAPDDBWMWPW-DGCLKSJQSA-N	328.457	0.792	50	1	ECGF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1cncc(B(O)O)c1	963579197	HEOCAIVPLHOHEO-BBATYDOGSA-N	342.204	0.576	50	1	ECGF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(C)=O)[C@@](C)(O)[C@@]13C=C[C@@](C)(OO1)[C@@H]23	238782283	XOZFCTKEUWXPAF-UBXJXJADSA-N	336.340	0.816	50	1	ECGF	
C[C@@H](Oc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1)C(=O)NN	587554129	IZXXYDLNPWAWFP-MRVPVSSYSA-N	341.327	0.860	50	1	ECGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CC1)B(O)O	1857767608	FZCFCEAUYTUWPD-HOTGVXAUSA-N	346.236	0.667	50	1	ECGF	
CC(=O)Nn1c(S)nnc1Cc1csc(NC(=O)CCl)n1	28816915	IHAMJGIELRREMO-UHFFFAOYSA-N	346.825	0.881	50	1	ECGF	
O=C(O)CCCn1cc(N(CCCl)CCCl)c(=O)[nH]c1=O	1702705	FETGXFMZMQESDC-UHFFFAOYSA-N	338.191	0.685	50	1	ECGF	
C[C@]1(CI)OC(=O)C[C@@H]2[C@H](C(=O)O)NC[C@@H]21	27420721	MMEWRYVNRZTNOZ-VBOXYBSHSA-N	339.129	0.416	50	1	ECGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2cccc(N/C=N/N)c2)C(=O)OC1=O	169336545	GGMODTOJPUTURS-ACCUITESSA-N	346.299	0.667	50	1	ECGF	
N=c1[nH]c2nc(CCNC(=O)CBr)nc-2c(Cl)[nH]1	586970797	GYGLGAFCPZPXBN-UHFFFAOYSA-N	333.577	0.424	50	1	ECGF	
COC1=CC([N+](=O)[O-])=C/C(=C\NNC(=O)Cn2nc(C)cc2C)C1=O	13126766	GGTKUXIWPVTQKL-YRNVUSSQSA-N	347.331	0.278	50	3	ECGF	
O=C(O)C(=O)N[C@@H](CSSc1cccc(C(=O)O)c1)C(=O)O	84758534	ZRPIGWXJAKTFKB-QMMMGPOBSA-N	345.354	0.779	50	1	ECGF	
O=C(O)C(=O)N[C@@H](CSSc1ccc([N+](=O)[O-])cc1)C(=O)O	84654105	NYKVNFJRCWOBDT-QMMMGPOBSA-N	346.342	0.989	50	1	ECGF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CCl)C[C@@H]1OP(=O)(O)O	29549909	ROEDQMRZVKGSFE-KORWRZNCSA-N	349.671	0.413	50	1	ECGF	
O=C(NNc1ccccc1)c1ncn2c(=O)n(CCCl)nnc12	29204502	KOEDKJUSKVKXLC-UHFFFAOYSA-N	333.739	0.282	50	1	ECGF	
O=C(O)C(=O)N[C@@H](CSSc1ccc(C(=O)O)cc1)C(=O)O	84651881	AENFZFSYRAIMRG-QMMMGPOBSA-N	345.354	0.779	50	1	ECGF	
CS(=O)(=O)CCO[P@@](N)(=O)N(CCCl)CCCl	14191488	BWKPAHXMLFJBPJ-MRXNPFEDSA-N	327.170	0.894	50	1	ECGF	
O=c1[nH]c(C[C@@H](O)COCc2ccccc2)c(CCCl)c(=O)[nH]1	49112309	FOGCJOSOAZYEBH-GFCCVEGCSA-N	338.791	0.965	50	1	ECGF	
CC(=O)N[C@H](CC(=O)N[C@@H](CC(C)C)B(O)O)c1cccc(F)c1	195478476	ZFNUDKZERACSPC-CABCVRRESA-N	338.188	0.936	50	1	ECGF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(C(=O)NN)cc3[nH]2)C1=O	587038483	JJKAPJVVQYKTHY-LLVKDONJSA-N	345.384	0.959	50	1	ECGF	
NNC(=O)CN1C(=O)c2ccccc2N[C@@H]1c1ccc2c(c1)OCO2	473134183	GMNWJNNDLRAAGW-INIZCTEOSA-N	340.339	0.972	50	1	ECGF	
O=C1C=C/C(=C\NNC(=O)CNC(=O)/C=C\c2ccccc2)C(O)=C1	15934015	RDUZOCZVXHPUOB-BLMPOAMMSA-N	339.351	0.902	50	3	ECGF	
COC(=O)c1ccc2nc(CCNC(=O)CBr)[nH]c2n1	586970805	HBIGDTQEXZKSAT-UHFFFAOYSA-N	341.165	0.798	50	1	ECGF	
COC1=CC=C/C(=C\NNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)C1=O	13118943	BACOTOTYQNLNSU-YRNVUSSQSA-N	347.331	0.582	50	3	ECGF	
NNC(=O)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587659192	YTPYYKUYRHENPT-UHFFFAOYSA-N	326.287	0.833	50	1	ECGF	
O=C(CBr)NCCc1nc2c(O)nc(S)nc2[nH]1	586970430	APRXCDYNQLILAF-UHFFFAOYSA-N	332.183	0.401	50	1	ECGF	
COc1ccc([C@H](C)NNC(=O)c2cc[n+]([BH2-]C#N)cc2)cc1F	221565498	YQEFTWRIZQIXIY-NSHDSACASA-N	328.156	0.530	50	1	ECGF	
COc1ccc([C@H](C)NNC(=O)c2cc[n+]([BH2-]C#N)cc2)c(OC)c1	299844848	ABSAVDZEWKHZFO-LBPRGKRZSA-N	340.192	0.400	50	1	ECGF	
O=[N+]([O-])c1nccn1C[C@@H](O)CN[C@@H]1COCC[C@@H]1Br	13885743	BKORDMXMGXPXFW-LPEHRKFASA-N	349.185	0.294	50	1	ECGF	
O=C(Cc1ccccc1)N[C@@H](Cc1cccc(C(=O)O)c1O)B(O)O	195400853	CHKQXUVKDIIHGH-AWEZNQCLSA-N	343.144	0.372	50	1	ECGF	
COc1cc2c3c(c(=O)oc2c(/C=N/NC(C)=O)c1O)CN(C)CC3	1857547180	VHZOVHCIHAGCCK-CNHKJKLMSA-N	345.355	0.965	50	1	ECGF	
N[C@H](CCl)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587009920	DCJBYWDEDBLPNS-SNVBAGLBSA-N	344.824	0.822	50	1	ECGF	
N#C/C(C(=O)N=c1nc[nH]s1)=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1	1857563608	FBARJQVRHATMKH-TWGQIWQCSA-N	348.300	0.111	50	1	ECGF	
O=P(O)(O)O[P@](=O)(O)OCC[C@H](O)CBr	40533515	VAKJGTVWZROYEC-BYPYZUCNSA-N	328.976	0.359	50	1	ECGF	
O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccc2ccccc12	170134555	QVGIJGPVKMNEPA-HNNXBMFYSA-N	326.161	0.573	50	1	ECGF	
O[C@@H]1[C@@H](Cl)O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O	70463402	YPRKPOXQSAPFLR-BBGACYKPSA-N	339.783	0.996	50	1	ECGF	
CCOC1=C/C(=C/NNC(=O)C(=O)NCc2cccnc2)C=CC1=O	13124312	SZVWJGGSAKTDMN-VAWYXSNFSA-N	342.355	0.262	50	3	ECGF	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)OC(=O)[C@@H]3C1(C)[C@H]1C(=O)OC(=O)[C@H]21	73241043	SOZJKXQWYILNDF-CRQJUNMWSA-N	348.307	0.147	50	1	ECGF	
C[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B(O)O	170184736	ABDXIQMAFUNGEW-ABAIWWIYSA-N	341.176	0.356	50	1	ECGF	
N[C@@H](CCOc1ccc(O)n1-c1ccnc(CCl)n1)C(=O)O	587939539	GDWPWIQSHUDPIE-QMMMGPOBSA-N	326.740	0.893	50	1	ECGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCl)C[C@@H]1OP(=O)(O)O	29549913	ROEDQMRZVKGSFE-JFWOZONXSA-N	349.671	0.413	50	1	ECGF	
Cc1cn2c(O)c3c(nc2n1)N(COCCO)[C@@H](Br)N3	100874954	NQSURTUMGWFHLV-JTQLQIEISA-N	344.169	0.620	50	1	ECGF	
COc1ccc(C(=O)N/N=C/C2C(=O)N(C)C(=O)N(C)C2=O)cc1	103238311	AKFQUUODWZVOTA-LZYBPNLTSA-N	332.316	0.077	50	1	ECGF	
CC(=O)NNC1=NN(C(C)=O)[C@@]2(S1)C(=O)Nc1ccc(C)cc12	6488451	YKIYARKYGCEEAG-AWEZNQCLSA-N	333.373	0.607	50	1	ECGF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CCl)C[C@@H]1OP(=O)(O)O	29549917	ROEDQMRZVKGSFE-VGIXGZPDSA-N	349.671	0.413	50	1	ECGF	
COC1=CC=C/C(=C\NNC(=O)CNC(=O)c2cccs2)C1=O	13122681	WZGZTJILVAIMJJ-CSKARUKUSA-N	333.369	0.652	50	3	ECGF	
O=C(O)[C@@H]1[C@H]2O[C@@H]([C@H](Br)[C@H]2Br)[C@@H]1C(=O)O	256068758	YAUAFDGEUWEBOP-WFCWIPFCSA-N	343.955	0.696	50	3	ECGF	
NCC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCl)CCCl	27625987	LPRHAVFWBQLAEC-CYBMUJFWSA-N	346.258	0.979	50	1	ECGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2cccc(NC=O)c2)C(=O)OC1=O	169336625	IUZAAXLKKXPYFF-ACCUITESSA-N	332.268	0.921	50	1	ECGF	
O=S(=O)(Nc1cccc(B(O)O)c1)c1cccc2c1NSN2	169879866	XNEAXFNIJJJMBK-UHFFFAOYSA-N	337.191	0.568	50	1	ECGF	
COc1cccc(OC)c1C(=O)Nc1cc(B(O)O)cc(C(=O)O)c1	195191780	XWCPDEIVLCWOCM-UHFFFAOYSA-N	345.116	0.334	50	1	ECGF	
CON1C(=O)[C@H]2NC(=O)[C@@]13Oc1cc(O)ccc1[C@H]3SS2	13373813	GRUVDDTZLLBAHH-VDDIYKPWSA-N	326.355	0.763	50	1	ECGF	biogenic
C[C@H]1C[C@@H](C)C[C@@H]([C@H](O)C[C@@H]2CCC(=O)NC2=O)C1=NNC(N)=O	4744138	GDXCTNPDYIIQKV-WTPMCQDGSA-N	338.408	0.497	50	3	ECGF	
O=S(=O)(Nc1cccc(B(O)O)c1)c1cccc2cccnc12	169879848	RUPKKCOEKQVDLZ-UHFFFAOYSA-N	328.158	0.715	50	1	ECGF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](c2cc(B(O)O)ccc2F)N1	962924761	UWAYZYKIYDJXDC-LSDHHAIUSA-N	333.099	0.333	50	1	ECGF	
NNC(=O)c1c(NNC2=C(N)N=NC2=O)sc2c1CCCCC2	1857639987	QUWXTOWYQVFULV-UHFFFAOYSA-N	335.393	0.657	50	1	ECGF	
CCCCCCNC(=O)N/N=C/c1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-]	40565608	IQUMLNATQGHKQZ-XDHOZWIPSA-N	347.419	0.628	50	1	ECGF	
CO[C@H](CCNC(=O)N(CCCl)N=O)n1c(=O)cc[nH]c1=O	29212943	XEMUMERSZJGYFF-SECBINFHSA-N	333.732	0.004	50	1	ECGF	
CC(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)B(O)O)c1cccc(F)c1	195478479	ZFNUDKZERACSPC-GJZGRUSLSA-N	338.188	0.936	50	1	ECGF	
COc1cc(OC)c(OC)cc1C=NNC(=O)C[C@H]1C(=O)NN=C1C	299872458	YRQAWKYBFVCKKB-LLVKDONJSA-N	348.359	0.675	50	1	ECGF	aggregator
C[C@](O)(CBr)CCO[P@@](=O)(O)OP(=O)(O)O	3973471	YKAYCWPQDPILSA-RXMQYKEDSA-N	343.003	0.749	50	1	ECGF	in-vivo
O=C(CCCCCC(=O)N/N=C/c1ccc(OCCO)cc1)NO	95808290	KKAZGVGSWXQPFT-SFQUDFHCSA-N	337.376	0.964	50	1	ECGF	
O=[N+]([O-])c1nccn1C[C@@H](O)CNCCI	13886457	QCWRQNYVMAWXPM-ZETCQYMHSA-N	340.121	0.177	50	1	ECGF	
O=C(NC[C@H]1CCCO1)C(=O)NN/C=C1\C=C(Cl)C=CC1=O	13122629	YQQPUEYWWYHJAZ-MXMFLMJRSA-N	325.752	0.048	50	3	ECGF	
C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCC[C@H]3O[C@H]31)NC(=O)[C@@H]2CCCl	13644577	CXNRGIPBRZESTB-YITUOYTISA-N	329.780	0.344	50	1	ECGF	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccc(C(=O)NN)cc2[nH]1	587203870	MZTAXKWMYWGFIO-LBPRGKRZSA-N	346.391	0.245	50	1	ECGF	
Cc1cc2c(cc1O)[C@](C)(c1ccc(B(O)O)s1)N[C@H](C(=O)O)C2	963493794	XCLPJQIXIRLUIL-MEDUHNTESA-N	347.201	0.304	50	1	ECGF	
O=C(CBr)NCCc1nc2cncc([N+](=O)[O-])c2[nH]1	586970628	CYYGAGAXTCWFSY-UHFFFAOYSA-N	328.126	0.920	50	1	ECGF	
C[C@@H]1CC(=O)[C@H](Cc2nc3ccc(C(=O)NN)cc3[nH]2)[C@H]1C[N+](=O)[O-]	587263214	KRHQKSXOYYXYCN-IEBDPFPHSA-N	345.359	0.827	50	1	ECGF	
COC1=C/C(=C/NNC(=O)Cn2nnc3ccccc32)C=CC1=O	15953258	RGKCQTWWEASZFZ-PKNBQFBNSA-N	325.328	0.605	50	3	ECGF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2cc(Cl)cc(B(O)O)c2)N1	962906737	YZJWZQQUJWTURD-DZGCQCFKSA-N	349.554	0.847	50	1	ECGF	
O=C(NO)c1cccc(C(=O)N/N=C/c2ccc(OCCO)cc2)c1	95808982	UHZKMFPKGVSPBP-WOJGMQOQSA-N	343.339	0.941	50	1	ECGF	
C#Cc1ccc(CNC(=O)[C@H](COCCN=C=S)NC(C)=O)cc1	49072454	WHPQMAMYFFEOHW-INIZCTEOSA-N	345.424	0.908	50	1	ECGF	
O=C(CCCCCC(=O)N/N=C/c1ccc(S(=O)(=O)O)o1)NO	209731739	JQYMSOQAVLOHGP-MDWZMJQESA-N	347.349	0.432	50	1	ECGF	
CC1=CC2=NC(=O)/C(=C\NNC(=O)c3ccc(O)cc3)C(=O)N2C=C1	103278690	KRXXTPRSNGLMDF-UKTHLTGXSA-N	338.323	0.751	50	1	ECGF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@]4(C=C[C@@]3(C)OO4)[C@](C)(O)[C@H](OC(C)=O)C[C@H]12	42876419	XOZFCTKEUWXPAF-SSDWSKNDSA-N	336.340	0.816	50	1	ECGF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)[C@H](OC(C)=O)[C@@H](O)[C@H]12	2356455694	FOXVJGRKTTWEEP-WCVJEAGWSA-N	336.340	0.215	50	1	ECGF	
Cc1cn([C@H]2C[C@H](O)[C@@H]([C@@H]3CC(=O)SS3)O2)c(=O)[nH]c1=O	40567123	XSYUHHYIWWZJEP-OORONAJNSA-N	330.387	0.174	50	1	ECGF	
O=c1[nH]cc([C@H](CI)OCCF)c(=O)[nH]1	33834687	FUIPDTWNRAJNIV-LURJTMIESA-N	328.081	0.525	50	1	ECGF	
C[C@@]12CC[C@@H]([C@@H](Br)C1=O)[C@]2(C)CS(=O)(=O)ON	957933566	OMZDXFMSGLXLEU-WDQPUEAGSA-N	326.212	0.975	50	1	ECGF	
NC(=O)c1nc(CCc2ccccc2)n2c(=O)n(CCCl)nnc12	27190425	HVIVTDWEJAOKKR-UHFFFAOYSA-N	346.778	0.409	50	1	ECGF	
CCOC(=O)NN[C@@]1(SC)NC(=O)c2c(cc(Cl)oc2=O)O1	6003727	NBHPEOLVWKJOSN-NSHDSACASA-N	349.752	0.640	50	1	ECGF	
CC(=O)O[C@H]1C=C(Br)C(=O)[C@@H](Br)[C@@H]1O	13450112	RARJRIBTQCRKOU-SHYZEUOFSA-N	327.956	0.904	50	1	ECGF	
O=C1CCc2cc(S(=O)(=O)Nc3cccc(B(O)O)c3)ccc2N1	195316781	AIEOBFOLWRLWFY-UHFFFAOYSA-N	346.173	0.052	50	1	ECGF	
COC(=O)[C@]1([C@H](O)[C@@H]2C=CCCC2)NC(=O)[C@@H](CCCl)[C@]1(C)O	2356419940	JVJAKTQDSOUGCF-ZQGUGBBBSA-N	345.823	0.741	50	1	ECGF	
Cc1ncc(CO)c(/C=N/NC(=O)c2ccc(C(=O)NO)cc2)c1O	95809690	RLSCXGCERVIKOI-CNHKJKLMSA-N	344.327	0.471	50	1	ECGF	
COc1ccc2c(c1)[C@@]1(C(C=O)=C(N)O2)c2c(cnn2C)CCN1C	963953714	CSSKBMSFYNKDJN-GOSISDBHSA-N	340.383	0.922	50	1	ECGF	
COC1=C/C(=C/NNC(=O)c2ccc(C)nc2)C=C([N+](=O)[O-])C1=O	15953285	WBJKQLZYXLSKGP-JXMROGBWSA-N	330.300	0.782	50	3	ECGF	
CSSC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	49109859	WBCCRMKAIMYBOV-FCKMSMMTSA-N	329.407	0.039	50	1	ECGF	
O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cc(Cl)ccc1Cl	170084310	HWVLQZVEKAYKOF-NSHDSACASA-N	344.991	0.726	50	1	ECGF	
O=C(NO)c1ccc(C(=O)N/N=C/c2c(O)cc(O)cc2O)cc1	95808967	HVCOEWKZHPVNMS-FRKPEAEDSA-N	331.284	0.686	50	1	ECGF	
CC(C)CCOC(=O)OC(=O)[C@@H]1N2C(=O)C[C@@H]2S(=O)(=O)C1(C)C	2356770328	KHRGZRZUEWPHGP-QWRGUYRKSA-N	347.389	0.846	50	1	ECGF	
C[C@@]1(CI)OC(=O)C[C@@H]2[C@H](C(=O)O)NC[C@@H]21	27420716	MMEWRYVNRZTNOZ-LVWRQZDYSA-N	339.129	0.416	50	1	ECGF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)[C@@](C)(OC(C)=O)[C@@]13C=C[C@@](C)(OO1)[C@H]23	238753670	GWCCKOPANXZXHK-GWMRQPHLSA-N	336.340	0.816	50	1	ECGF	
NC(=O)c1ccc2nc(CCNC(=O)CBr)[nH]c2c1	586971714	XKXCTXZQSKTGMY-UHFFFAOYSA-N	325.166	0.715	50	1	ECGF	
N#CC1=C(N)[C@H]2Cc3cc(O)c([C@H]4COCCO4)cc3O[C@@H]2C=C1N	169344659	IMVORTYJMMLZEP-YMRXKLBXSA-N	341.367	0.992	50	1	ECGF	
O=C(NN/C=C1/C=CC(=O)C(O)=C1)NN/C=C1/C=CC(=O)C(O)=C1	103655831	QNMMJMOLGYPXOD-XOHWUJONSA-N	330.300	0.224	50	3	ECGF	
O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2O[C@H]1[C@H](Br)[C@H]2Br	256068757	YAUAFDGEUWEBOP-NCGNNJKGSA-N	343.955	0.696	50	3	ECGF	
CCN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1	2010404	NPDBRPLRDKQUMC-UHFFFAOYSA-N	328.420	0.985	50	1	ECGF	
COc1cc(=O)[c-](/C=N/NC(=O)c2ccncc2)c(OC)c1[N+](=O)[O-]	169693964	BMDOCGIZFMPHBR-CAOOACKPSA-N	345.291	0.850	50	1	ECGF	
Cc1c(/C=N/NC(=O)c2ccncc2)[n+]([O-])c2cc(F)ccc2[n+]1[O-]	102845264	KQLUYVSWSSIYND-DJKKODMXSA-N	341.302	0.713	50	1	ECGF	
COC[C@H](NC(=O)CBr)C(=O)NCc1ccccc1	27547543	SYNSHQFRVJNQTE-NSHDSACASA-N	329.194	0.829	50	1	ECGF	
C=C(C)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]2O[C@H]2CCC=C(C=O)[C@H]1O	2356526875	NYTPQZXKKWQIHG-IATJYDTKSA-N	348.351	0.620	50	1	ECGF	
CC(C)(C)OC(=O)N/N=C(\NCC(=O)O)NNC(=O)OC(C)(C)C	28247475	BSLLGPAAPVKCOS-UHFFFAOYSA-N	347.372	0.486	50	1	ECGF	
Cc1ncc(CO)c(/C=N/NC(=O)c2cccc(C(=O)NO)c2)c1O	95808791	PHYKXRNMSQOQND-CNHKJKLMSA-N	344.327	0.471	50	1	ECGF	
CCOc1ccc(B(O)O)cc1[C@@H]1NCCc2c1c(C(C)C)nn2C	962905432	DWZBUKJKJBTRJG-SFHVURJKSA-N	343.236	0.857	50	1	ECGF	
Cc1cc(C)[n+](CC(=O)NNc2ccc(S(N)(=O)=O)cc2)c(C)c1	13804298	LPFYEFJRFFLFAY-UHFFFAOYSA-O	349.436	0.690	50	1	ECGF	
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)B(O)O	195809831	WMMGWXIYADLQHX-OBJOEFQTSA-N	336.197	0.844	50	1	ECGF	in-vitro
CN(C)S(=O)(=O)c1ccc(-c2nc3cc(C(=O)NN)ccc3[nH]2)o1	586930873	JHJRACZNBOQALL-UHFFFAOYSA-N	349.372	0.677	50	1	ECGF	
C[C@H]1C[C@H]([C@@H](O)C[C@@H]2CCC(=O)NC2=O)/C(=N\NC(N)=O)[C@H](C)C1	169332450	GDXCTNPDYIIQKV-UOSWJFCRSA-N	338.408	0.497	50	1	ECGF	
O=C(NO)c1ccc(C(=O)N/N=C/c2ccccc2OCCO)cc1	95809304	AXPDVUWJUZXDCK-WOJGMQOQSA-N	343.339	0.941	50	1	ECGF	
COc1ccccc1C(=O)NNC(=O)C(=O)NCc1ccccc1	4838921	DVOPINUHWGSMQV-UHFFFAOYSA-N	327.340	0.773	50	3	ECGF	
NC(=S)NNC(=O)CSCc1nc2ccc([N+](=O)[O-])cc2[nH]1	1857638420	RGANPXRJLXSOJK-UHFFFAOYSA-N	340.390	0.569	50	1	ECGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2cccc(C(N)=O)c2)C(=O)OC1=O	169335633	ZPVSGURZAGEHTJ-JLHYYAGUSA-N	332.268	0.452	50	1	ECGF	
NC(=O)N/N=C/c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1	96169176	DWDLCIJZIZMMTR-DNTJNYDQSA-N	347.342	0.820	50	1	ECGF	
COC(=O)[C@]1([C@H](O)[C@@H]2C=CCCC2)NC(=O)[C@@H](CCCl)[C@@]1(C)O	2356419937	JVJAKTQDSOUGCF-BQJFBPGXSA-N	345.823	0.741	50	1	ECGF	
C[C@@](O)(CBr)CCO[P@@](=O)(O)OP(=O)(O)O	12502150	YKAYCWPQDPILSA-YFKPBYRVSA-N	343.003	0.749	50	1	ECGF	in-vivo
C/C(=C\C=C\CCO)C[C@H]1[C@H](O)[C@@](C)(O)[C@H]2[C@H](O)[C@@H](Cl)CCN12	1857634060	VHNNDXMHAPLFIS-YFFSASEBSA-N	345.867	0.798	50	1	ECGF	
Nc1nccc2c1ncn2[C@@H]1C[C@H](CBr)[C@H](O)[C@H]1O	26184116	DEWZLIUEUUGPFL-OYYDVUBZSA-N	327.182	0.691	50	1	ECGF	
N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12	653811153	ZWYWKYOHGMFLIL-MRXNPFEDSA-N	338.327	0.325	50	1	ECGF	
NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1	34200913	YGTPBSPYHNYTIU-VGOFMYFVSA-N	338.301	0.599	50	1	ECGF	
CN1[C@H]([C@@H]2SSC[C@@H]2O)CC[C@@H]1[C@@H]1S[S@@](=O)C[C@@H]1O	238764556	AARCFAXOSCKESH-WHRMFURGSA-N	341.545	0.714	50	1	ECGF	
COC1=C/C(=C2/C(C#N)=C(N)Nc3[nH]c(=S)[nH]c(=O)c32)C=CC1=O	104016074	KUMSYXJWHAWPNG-POHAHGRESA-N	341.352	0.975	50	3	ECGF	
COC(=O)[C@H](OC(=O)C=Cc1ccc(O)cc1)[C@H]1CC(=O)OC1=O	2356543345	LXZAGWXCJHJFKW-BXUZGUMPSA-N	334.280	0.580	50	1	ECGF	
Nn1c(Cc2cccs2)nn(CC(=O)N/N=C/c2ccco2)c1=O	299833667	VQSOYRRIKLKWGQ-LZYBPNLTSA-N	346.372	0.154	50	1	ECGF	
N#CC1=C(N)[C@@H]2Cc3cc(O)c([C@@H]4COCCO4)cc3O[C@H]2C=C1N	101001531	IMVORTYJMMLZEP-NVGVWMPQSA-N	341.367	0.992	50	1	ECGF	
NS(=O)(=O)c1ccc(-n2cc(CCBr)nn2)cc1	299825389	CJURVRHFOLMLHO-UHFFFAOYSA-N	331.195	0.852	50	1	ECGF	
C=C(C)C(=O)O[C@@H]1[C@H](O)C(C=O)=CCC[C@@H]2O[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]12	2356526874	NYTPQZXKKWQIHG-CIUQCDBWSA-N	348.351	0.620	50	1	ECGF	
NNC(=O)C1=C[C@H](CNc2ncc(C(F)(F)F)cc2Cl)ON1	957626647	ATRVQWSLCSVXIP-ZCFIWIBFSA-N	337.689	0.943	50	1	ECGF	
Cc1cc(B(O)O)cc([C@@H]2NCCc3c(C(=O)O)cccc32)c1F	963135034	VULCVLFLHDVDKM-MRXNPFEDSA-N	329.136	0.747	50	1	ECGF	
COc1ccc(S(=O)(=O)N(CCCl)NS(C)(=O)=O)cc1	26265756	HJBGUZVSGKAEAR-UHFFFAOYSA-N	342.826	0.389	50	1	ECGF	
CC(C)[C@H](N)C(=O)NNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C)N1	72107007	KSYLBONRMWCBAX-LKTVYLICSA-N	343.431	0.874	50	1	ECGF	
Cc1[nH][nH]c(=O)c1CC(=O)N/N=C/c1ccccc1OCC(=O)O	2073373	YHVRTDDGTVNPIU-FRKPEAEDSA-N	332.316	0.168	50	1	ECGF	
O=C1C=CC(=CNNC(=O)CNS(=O)(=O)c2ccccc2)C=C1	13125152	SFTPAKZARQTDTI-UHFFFAOYSA-N	333.369	0.165	50	3	ECGF	
COC1=CC=C/C(=C\NNC(=O)Cn2nnc3ccccc32)C1=O	13126723	SHIAPZSWYUJFIA-PKNBQFBNSA-N	325.328	0.605	50	3	ECGF	
CCOC1=C/C(=C/NNC(=O)C(=O)NC)C=C(Br)C1=O	13124189	GCEMUKFDMSEMDG-VOTSOKGWSA-N	344.165	0.019	50	3	ECGF	
CC(=O)N[C@@H](CCCNC(=O)N(C)N=O)C(=O)NCc1ccccc1	5663026	HPNPWVFCBNWWPD-AWEZNQCLSA-N	349.391	0.911	50	1	ECGF	
COC1=C/C(=C\NNC(=O)CCn2nnc3ccccc32)C(=O)C=C1	13126681	FRRDLZPODSBFFR-VAWYXSNFSA-N	339.355	0.995	50	3	ECGF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNC(=O)c1ccc2c(c1)OCCO2	13126910	UXNMPWOYQJPJLT-PKNBQFBNSA-N	343.295	0.876	50	3	ECGF	
COC1=CC([N+](=O)[O-])=C/C(=C\NNC(=O)c2ccc(C)nc2)C1=O	13122751	DYYACUNJKVDNTP-DHZHZOJOSA-N	330.300	0.782	50	3	ECGF	
N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=S)c2[C@]12C(=O)Nc1ccccc12	98083897	AIXACYMESWIPMT-OAHLLOKOSA-N	339.336	0.757	50	1	ECGF	
Cc1ccc2c(c1)[C@@]1(C(=O)N2)C(C#N)=C(N)N2CCNC2=C1[N+](=O)[O-]	653689387	DFSIBEALBHGSCF-MRXNPFEDSA-N	338.327	0.243	50	1	ECGF	
CCOc1ccc(B(O)O)cc1[C@H]1NCCc2c1c(C(C)C)nn2C	962905430	DWZBUKJKJBTRJG-GOSISDBHSA-N	343.236	0.857	50	1	ECGF	
C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCC[C@@H]3O[C@@H]31)NC(=O)[C@@H]2CCCl	13644580	CXNRGIPBRZESTB-IBTMMQTISA-N	329.780	0.344	50	1	ECGF	
N#C/C(C(=O)Nc1ccncn1)=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1	1857599906	CTHIYIHIPXGYJA-WQLSENKSSA-N	342.271	0.628	50	1	ECGF	
N#CC1=C(N)[C@H]2Cc3cc(O)c([C@@H]4COCCO4)cc3O[C@H]2C=C1N	195071063	IMVORTYJMMLZEP-GOPGUHFVSA-N	341.367	0.992	50	1	ECGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CCl)C[C@@H]1OP(=O)(O)O	29549905	ROEDQMRZVKGSFE-GOZTUDAPSA-N	349.671	0.413	50	1	ECGF	
COCC1=C(C(=O)C(C)(C)C)N2C(=O)[C@H](Cl)[C@@H]2S(=O)(=O)C1	27321886	RACBDMKWZNZANZ-UFBFGSQYSA-N	335.809	0.706	50	1	ECGF	
COc1ccc(C(=O)NC(N)=O)cc1NC(=O)CBr	40956456	ZGQUVSBUKFQLGJ-UHFFFAOYSA-N	330.138	0.837	50	1	ECGF	
CCCCNC(=O)N/N=C/c1ccc2c(c1)n(O)c(C#N)c(N)[n+]2=O	377806426	ZPJZTHMOQLLYIZ-UHFFFAOYSA-O	344.355	0.680	50	1	ECGF	
CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O	1857768218	SZFLIJZUBSCPSS-GJZGRUSLSA-N	334.225	0.667	50	1	ECGF	
O=C(N/N=C/[c-]1cccc([N+](=O)[O-])c1=O)[C@H]1COc2ccccc2O1	169689091	PKTCDOUIHDPMMX-CNGOAVBNSA-N	342.287	0.964	50	1	ECGF	
Cn1c(C(=O)NN)cnc1SCC(=O)N1CCc2ccccc2C1	957853736	KXOGZUZFUPUBKN-UHFFFAOYSA-N	345.428	0.701	50	1	ECGF	
CCOC(=O)[C@@H]1CCC/C1=N\NC(=O)CCn1ccc(O)nc1=O	653795861	ZXYMWPAERFZUTD-SIPGVVJPSA-N	336.348	0.174	50	1	ECGF	
CC(=O)Nc1ccccc1C(=O)C(=O)NNC(=O)c1ccncc1	1857761445	DPKYYLCAOSYGSY-UHFFFAOYSA-N	326.312	0.684	50	1	ECGF	
CC(C)C[C@H](NC(=O)CCn1ccc2ncccc2c1=O)B(O)O	169971082	QVWSMLJHGXOLAN-AWEZNQCLSA-N	331.181	0.330	50	1	ECGF	
O=C(O)C(=O)N[C@@H](CSSc1ccccc1C(=O)O)C(=O)O	84758414	MORAVSZZLVLUDV-ZETCQYMHSA-N	345.354	0.779	50	1	ECGF	
NS(=O)(=O)c1ccc(NNC(=O)c2cccc(C(=O)O)n2)cc1	13799102	FKTNCKXXKAXFKI-UHFFFAOYSA-N	336.329	0.184	50	1	ECGF	
CC(=O)C(OO[C@@H](C(C)=O)c1ccc2c(O)nc(O)nc2n1)C(C)=O	587561446	QFJWRKGDCUDFGM-LBPRGKRZSA-N	349.299	0.561	50	1	ECGF	
C=C(C)C(=O)O[C@@H]1[C@H](O)C(C=O)=CCC[C@@H]2O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21	2356526877	NYTPQZXKKWQIHG-XFHWEBQZSA-N	348.351	0.620	50	1	ECGF	
O=C(N/N=C/[c-]1cccc([N+](=O)[O-])c1=O)[C@@H]1COc2ccccc2O1	169689090	PKTCDOUIHDPMMX-WZCGUGGKSA-N	342.287	0.964	50	1	ECGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCl)C[C@H]1OP(=O)(O)O	39177962	ROEDQMRZVKGSFE-BAJZRUMYSA-N	349.671	0.413	50	1	ECGF	
O=C1C=C/C(=C\NNC(=O)CNC(=O)COc2ccccc2)C(O)=C1	13119301	HKNIHBFAIPSEIM-FMIVXFBMSA-N	343.339	0.267	50	3	ECGF	
C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)B(O)O	170139068	ROGHUUNITXABDZ-LLVKDONJSA-N	348.189	0.618	50	1	ECGF	
NNC(=O)CN1C(=O)c2ccccc2N[C@H]1c1ccc2c(c1)OCO2	473134188	GMNWJNNDLRAAGW-MRXNPFEDSA-N	340.339	0.972	50	1	ECGF	
COc1cc(/C=N/NC(=O)c2no[n+]([O-])c2C)cc(OC)c1OC	95591028	YHQWGMHSTBPTOZ-VIZOYTHASA-N	336.304	0.406	50	1	ECGF	
COC(=O)c1cc2nc(CCNC(=O)CBr)[nH]c2cn1	586970928	IPOJFCOZIWNVFH-UHFFFAOYSA-N	341.165	0.798	50	1	ECGF	
NNC(=O)c1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1	586966789	NHLAAHDNVKBDMM-UHFFFAOYSA-N	332.345	0.660	50	1	ECGF	
O=C(NCc1ccccc1)c1ncn2c(=O)n(CCCl)nnc12	27190699	PDGHAGNLCZOMJA-UHFFFAOYSA-N	332.751	0.455	50	1	ECGF	
NC(=O)COc1ccccc1/C=N/NC(=O)CCCCC(=O)NO	95808543	SLEBTPYPMUELAU-RQZCQDPDSA-N	336.348	0.067	50	1	ECGF	
Cn1nccc1CS(=O)(=O)Cc1nc2ccc(C(=O)NN)cc2[nH]1	586923763	UULHKGSDHDYOPA-UHFFFAOYSA-N	348.388	0.015	50	1	ECGF	
O=C(Cn1nnnc1-c1ccc2c(c1)OCO2)N/N=C/c1ccco1	103225688	IBPIPHVBJPIVIF-FRKPEAEDSA-N	340.299	0.812	50	1	ECGF	
CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1ccccc1B(O)O)NCC2	962920456	AYUNSGKEQAQAED-LJQANCHMSA-N	338.216	0.477	50	1	ECGF	
COC1=C/C(=C/NNC(=O)CC(=O)NC2CCCCC2)C=CC1=O	15885056	PWXLACIZTJEZET-VAWYXSNFSA-N	333.388	0.999	50	3	ECGF	
C=C(C)C(=O)O[C@@H]1[C@@H](O)/C(C=O)=C\CC[C@H]2O[C@H]2[C@H]2OC(=O)C(=C)[C@H]12	238741559	NYTPQZXKKWQIHG-PHTNGEDSSA-N	348.351	0.620	50	1	ECGF	
CC(=CC=CCCO)C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@H](O)[C@H](Cl)CCN21	2356335169	VHNNDXMHAPLFIS-ZBURPKILSA-N	345.867	0.798	50	1	ECGF	
COc1ccc([C@H](C)NNC(=O)c2cc[n+]([BH2-]C#N)cc2)cc1OC	221567796	FZASZJFDRGJWLI-LBPRGKRZSA-N	340.192	0.400	50	1	ECGF	
C[C@H]1C[C@@H](C)C[C@@H]([C@H](O)C[C@H]2CCC(=O)NC2=O)C1=NNC(N)=O	254010556	GDXCTNPDYIIQKV-CSYMLDBXSA-N	338.408	0.497	50	3	ECGF	
NNC(=O)c1ccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2c1	587141953	GBTCQOCWNADKRA-UHFFFAOYSA-N	349.347	0.620	50	1	ECGF	
NC(=O)c1cccc2nc(CCNC(=O)CBr)[nH]c12	586970607	CVJUMEQDKARIDM-UHFFFAOYSA-N	325.166	0.715	50	1	ECGF	
Cc1cn2c(O)c3c(nc2n1)N(COCCO)[C@H](Br)N3	100874947	NQSURTUMGWFHLV-SNVBAGLBSA-N	344.169	0.620	50	1	ECGF	
N#C[BH2-][n+]1ccc(C(=O)NNCc2cccc(C(F)(F)F)c2)cc1	221565196	CEPZHTLDRWUMBV-UHFFFAOYSA-N	334.110	0.840	50	1	ECGF	
OB(O)[C@@H]1CCCN1C(=S)CNC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	169954417	SERBFAPTINXNHG-XEUBVLPRSA-N	338.282	0.464	50	1	ECGF	
CC(=O)O[C@@H]1C=C(Br)[C@H](O)[C@H](Br)[C@@H]1O	13450117	SZUKEOATVAOYRA-VGRMVHKJSA-N	329.972	0.696	50	1	ECGF	biogenic
COc1ccc(NC(=O)CBr)cc1C(=O)NC(N)=O	40957883	CCKVIQPPGWPBPV-UHFFFAOYSA-N	330.138	0.837	50	1	ECGF	
CC(=O)C/C(C)=N/[C@@H]1C(C#N)=C2CCCN2[C@]1(O)N1CCOCC1	103174494	NKWFRANHMPWRQY-JQXMUZPYSA-N	332.404	0.660	50	1	ECGF	
Cc1cc2c(cc1O)[C@@](C)(c1ccc(B(O)O)s1)N[C@H](C(=O)O)C2	963493797	XCLPJQIXIRLUIL-ZBEGNZNMSA-N	347.201	0.304	50	1	ECGF	
O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccc2c(c1)OCO2	73313114	HSTYXKYAROJMSF-FRKPEAEDSA-N	326.268	0.954	50	1	ECGF	
C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc(C(=O)NN)cc3[nH]2)[C@@H]1C[N+](=O)[O-]	587263209	KRHQKSXOYYXYCN-DVVUODLYSA-N	345.359	0.827	50	1	ECGF	
O=C1C=C/C(=C/NNC(=O)[C@@H]2COc3ccccc3O2)C=C1[N+](=O)[O-]	15952752	ZYVAYHZMBRJGPB-WWRUEGTHSA-N	343.295	0.631	50	3	ECGF	
N#CC1=C(N)[C@H]2Cc3cc(O)c([C@H]4COCCO4)cc3O[C@H]2C=C1N	195071077	IMVORTYJMMLZEP-MZPVMMEZSA-N	341.367	0.992	50	1	ECGF	
COC(=O)[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H]1CC(=O)OC1=O	238786473	LXZAGWXCJHJFKW-VPPSXGLOSA-N	334.280	0.580	50	1	ECGF	
O=C(Cn1nc2ccccc2n1)NN/C=C1\C=C([N+](=O)[O-])C=CC1=O	13126869	SEZXZCRCFGERAO-CSKARUKUSA-N	340.299	0.236	50	3	ECGF	
CC(=CC=CCCO)C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@@H](O)[C@H](Cl)CCN21	2356335167	VHNNDXMHAPLFIS-IFTGGNMHSA-N	345.867	0.798	50	1	ECGF	
CCOC(=O)C1=C(C)C2[C@H]3C(=O)OC(=O)[C@@H]3C1(C)[C@@H]1C(=O)OC(=O)[C@H]21	73241047	SOZJKXQWYILNDF-JDAKFBJPSA-N	348.307	0.147	50	1	ECGF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccc(C(=O)NN)cc2[nH]1	587203869	MZTAXKWMYWGFIO-GFCCVEGCSA-N	346.391	0.245	50	1	ECGF	
C[C@H]1C[C@@H](C)C[C@@H]([C@@H](O)C[C@H]2CCC(=O)NC2=O)C1=NNC(N)=O	254010562	GDXCTNPDYIIQKV-LVEVGFFFSA-N	338.408	0.497	50	3	ECGF	
COC(=O)N/N=C(\c1ccc(O)cc1)C1C(=O)N(C)C(=O)N(C)C1=O	103238443	KCVKZIVWBUAROT-LFIBNONCSA-N	348.315	0.119	50	1	ECGF	
NCc1ccc(Cn2c(=O)sn(CCBr)c2=O)cc1	72106484	GFWTWGSKGSBJAQ-UHFFFAOYSA-N	344.234	0.973	50	1	ECGF	
O=C(O)[C@@H]1[C@@H]2O[C@@H]([C@H]1C(=O)O)[C@@H](Br)[C@H]2Br	102386689	YAUAFDGEUWEBOP-CNWJWELYSA-N	343.955	0.696	50	1	ECGF	
O=C(O)[C@H]1[C@H]2O[C@@H]([C@@H](Br)[C@@H]2Br)[C@@H]1C(=O)O	105001584	YAUAFDGEUWEBOP-DSMIOISRSA-N	343.955	0.696	50	1	ECGF	
COC(=O)[C@H](OC(=O)C=Cc1ccc(O)cc1)[C@@H]1CC(=O)OC1=O	2356543348	LXZAGWXCJHJFKW-SMDDNHRTSA-N	334.280	0.580	50	1	ECGF	
NNC(=O)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587655501	KJHORKCXOQBGLL-UHFFFAOYSA-N	344.277	0.972	50	1	ECGF	
CC1=NC(=O)NC(=O)/C1=C/NNC(=O)CCNC(=O)OC(C)(C)C	103981102	JQUKNTQDYRWOLG-VQHVLOKHSA-N	339.352	0.117	50	3	ECGF	
O=C(NC[C@@H]1CCCO1)C(=O)NN/C=C1\C=C(Cl)C=CC1=O	13122628	YQQPUEYWWYHJAZ-DJYGCBNOSA-N	325.752	0.048	50	3	ECGF	
Cc1nc(C(=O)NNC(=O)[C@@H](N)[C@@H](C)O)cc2c1[nH]c1ccccc12	73129587	VKYBNVAMSRSSOE-OTYXRUKQSA-N	341.371	0.494	50	1	ECGF	
O=C(NO)c1cccc(C(=O)N/N=C/c2c(O)cc(O)cc2O)c1	95808785	AHVLUKOEFYTUJR-FRKPEAEDSA-N	331.284	0.686	50	1	ECGF	
CC(NNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)=C1C=CC(=O)C=C1	13122611	FVANIYZEDMSSRB-UHFFFAOYSA-N	331.332	0.998	50	3	ECGF	
CN(CC(=O)OCc1cccc(Cl)c1)NC(=O)C[C@@H](N)CCN	473128609	CSYZYJQPWGUSGD-ZDUSSCGKSA-N	342.827	0.412	50	1	ECGF	
CC(=O)N[C@H](CCCNC(=O)N(C)N=O)C(=O)NCc1ccccc1	5663247	HPNPWVFCBNWWPD-CQSZACIVSA-N	349.391	0.911	50	1	ECGF	
CN(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N	957853814	PHQLAMGCUQCMOO-UHFFFAOYSA-N	326.813	0.997	50	1	ECGF	
O=C(O)Cc1c(CC(=O)O)c(O)n(-c2ccnc(CCl)n2)c1O	587941948	ZJSRVIJNTFBQIG-UHFFFAOYSA-N	341.707	0.672	50	1	ECGF	
CC(C)(C)C(=O)OC[C@@H]1N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1(C)C	26158078	NKOLJMIQXZQETL-OYNCUSHFSA-N	337.825	0.927	50	1	ECGF	
C[C@@]1(c2csc(B(O)O)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962909209	WFGNWUNEECFIBY-WFASDCNBSA-N	335.165	0.429	50	1	ECGF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2cc(Cl)cc(B(O)O)c2)N1	962906764	YZJWZQQUJWTURD-ZFWWWQNUSA-N	349.554	0.847	50	1	ECGF	
CC(C)c1c(C(=O)N/N=C\c2ccoc2)nnn1-c1nonc1N	33364331	SOQZDOPAPBEQPZ-WCSRMQSCSA-N	330.308	0.713	50	1	ECGF	
COC(=O)[C@@H](OC(=O)C=Cc1ccc(O)cc1)[C@H]1CC(=O)OC1=O	2356543347	LXZAGWXCJHJFKW-RISCZKNCSA-N	334.280	0.580	50	1	ECGF	
O=C(NO)c1cccc(C(=O)N/N=C/c2cccc(OCCO)c2)c1	95808808	ZFHMRZYHNDGEJN-WOJGMQOQSA-N	343.339	0.941	50	1	ECGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2cccc(NC(N)=O)c2)C(=O)OC1=O	169336634	PQRLCCGRIGGSND-ZRDIBKRKSA-N	347.283	0.843	50	1	ECGF	
CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(B(O)O)cc34)[C@@H]21	1911579252	RDHHWTSAIDJURW-GOSISDBHSA-N	347.183	0.995	50	1	ECGF	
CC(=O)NNC1=NN(C(C)=O)[C@]2(S1)C(=O)Nc1ccc(C)cc12	1857190	YKIYARKYGCEEAG-CQSZACIVSA-N	333.373	0.607	50	1	ECGF	
N#C[BH2-][n+]1ccc(C(=O)NN[C@@H](c2ccccc2)C(F)(F)F)cc1	221566162	ZWXPMHQFBLQXGC-ZDUSSCGKSA-N	334.110	0.925	50	1	ECGF	
N[C@@]1(C(=O)O)C[C@H]2CN(CC(F)(F)F)C[C@H]2[C@@H]1CCCB(O)O	1911576994	OXRRIQPIUMBLGM-WYFGTUCQSA-N	338.135	0.152	50	1	ECGF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]12	2356455693	FOXVJGRKTTWEEP-UGUYLWEFSA-N	336.340	0.215	50	1	ECGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CCl)C[C@H]1OP(=O)(O)O	40663029	ROEDQMRZVKGSFE-OXOINMOOSA-N	349.671	0.413	50	1	ECGF	
NNC(=O)c1nc2c(c(=O)[nH]1)[C@@H]1CCCN1C(=O)N2c1ccccc1	84725028	JCJRRMNUGQUDQM-JTQLQIEISA-N	340.343	0.782	50	1	ECGF	
O=C1C=C/C(=C/NNC(=O)[C@H]2COc3ccccc3O2)C=C1[N+](=O)[O-]	15952753	ZYVAYHZMBRJGPB-WKTRQSJXSA-N	343.295	0.631	50	3	ECGF	
NC(=O)NC(=O)c1cc(NC(=O)CBr)cc([N+](=O)[O-])c1	40957880	JGFAURLKKFVXHU-UHFFFAOYSA-N	345.109	0.737	50	1	ECGF	
O=NN(CCCl)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCl	28230836	CNSGCTUFYFFLJO-LURJTMIESA-N	329.140	0.117	50	1	ECGF	
CN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](Br)N2CC(=O)C(C)(C)C	618015898	TWPORJFTIIGERM-QXFUBDJGSA-N	347.213	0.062	50	1	ECGF	
O=C1C=C/C(=C/NNC(=O)C(=O)NC[C@@H]2CCCO2)C=C1Cl	15952528	BHJAOVLWZXFJSD-RNKPRXRFSA-N	325.752	0.048	50	3	ECGF	
O=P(O)(O)O[P@](=O)(O)OCC[C@@H](O)CBr	40533366	VAKJGTVWZROYEC-SCSAIBSYSA-N	328.976	0.359	50	1	ECGF	
N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12	653811152	ZWYWKYOHGMFLIL-INIZCTEOSA-N	338.327	0.325	50	1	ECGF	
CC(=O)C/C(C)=N/[C@@H]1C(C#N)=C2CCCN2[C@@]1(O)N1CCOCC1	169302145	NKWFRANHMPWRQY-AKLVUOHOSA-N	332.404	0.660	50	1	ECGF	
CCOC(=O)[C@H]1CCC/C1=N\NC(=O)CCn1ccc(=N)nc1O	653798238	MXFAUFKAHKKKRP-DWTJURIWSA-N	335.364	0.294	50	1	ECGF	
CC(=O)NNC[C@H]1CN(c2ccc(OCCO)c(F)c2)C(=O)O1	27415011	OVOCELKZMJUDLI-NSHDSACASA-N	327.312	0.163	50	1	ECGF	
O=C(NO)c1ccc(C(=O)N/N=C/c2ccc(OCCO)cc2)cc1	95808972	DJCMESIXEPMYSC-WOJGMQOQSA-N	343.339	0.941	50	1	ECGF	
CCSCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1	14964998	IEOPIQXXSVCWPZ-NEPJUHHUSA-N	345.852	0.932	50	1	ECGF	
NNC(=O)c1nc2c(c(=O)[nH]1)[C@H]1CCCN1C(=O)N2c1ccccc1	84725032	JCJRRMNUGQUDQM-SNVBAGLBSA-N	340.343	0.782	50	1	ECGF	
CS(=O)(=O)CCO[P@](N)(=O)N(CCCl)CCCl	3962993	BWKPAHXMLFJBPJ-INIZCTEOSA-N	327.170	0.894	50	1	ECGF	
Nc1nc2c(ncn2COCCI)c(=O)[nH]1	13826476	JLYZCTOEASJILK-UHFFFAOYSA-N	335.105	0.111	50	1	ECGF	
O=C1C=C/C(=C/NNC(=O)C(=O)NC[C@H]2CCCO2)C=C1Cl	15952529	BHJAOVLWZXFJSD-UJICNMFASA-N	325.752	0.048	50	3	ECGF	
O=C1C([N+](=O)[O-])=CC=C/C1=C\NNC(=O)[C@H]1COc2ccccc2O1	13119202	MXNRXERHCNNLQY-QSYFUGGGSA-N	343.295	0.631	50	3	ECGF	
NNC(=O)Cn1cnc2c(oc3nc(C(F)(F)F)ccc32)c1=O	653695820	ORAAASNOGPIGFV-UHFFFAOYSA-N	327.222	0.546	50	1	ECGF	
CC(=O)CCC1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](Cl)C(=O)N12	27327987	OUZNDPAQZXBRNN-WCQYABFASA-N	349.792	0.377	50	1	ECGF	
CC(C)C[C@H](NC(=O)Cn1ccc(N2CCCCC2)cc1=O)B(O)O	170186881	WEMJNHSRTLVYCX-HNNXBMFYSA-N	349.240	0.382	50	1	ECGF	
OC[C@H]1O[C@@H](SSCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	96927578	YALHRQFQCYFTDR-HTOAHKCRSA-N	332.443	0.410	50	1	ECGF	
COC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)[C@]1(C)O	138810647	JVJAKTQDSOUGCF-BFPXCNAZSA-N	345.823	0.741	50	1	ECGF	
Nc1nccnc1C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1Cl	1857760725	VQXSDJRFFUGXFK-UHFFFAOYSA-N	336.695	0.695	50	1	ECGF	
O=c1[nH]cc([C@@H](CI)OCCF)c(=O)[nH]1	33834686	FUIPDTWNRAJNIV-ZCFIWIBFSA-N	328.081	0.525	50	1	ECGF	
COc1ccc(/C=C(\C#N)C(=O)N[C@@H](CO)C(=O)NC2CC2)cc1	82153823	XHZPENXOKUTEQV-JQVXPOPVSA-N	329.356	0.358	50	1	ECGF	
N[C@@H](Cc1ccc(O)cc1)C(=O)OC(=O)[C@@H](N)Cc1ccc(O)cc1	169160501	RQMBRWXXDKLFAB-HOTGVXAUSA-N	344.367	0.607	50	1	ECGF	
N#Cc1nc2nc(CCNC(=O)CBr)[nH]c2nc1C#N	586971033	KUDOVUKNJVSDPX-UHFFFAOYSA-N	334.137	0.150	50	1	ECGF	
O=C(NO)c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1	95808185	QETRCBVXHAZSLF-FRKPEAEDSA-N	331.284	0.686	50	1	ECGF	
O=C1C([N+](=O)[O-])=CC=C/C1=C\NNC(=O)[C@@H]1COc2ccccc2O1	13119201	MXNRXERHCNNLQY-PLWJUESGSA-N	343.295	0.631	50	3	ECGF	
CC(=O)O[C@H]1C=C(Br)[C@@H](O)[C@@H](Br)[C@@H]1O	14966302	SZUKEOATVAOYRA-LXGUWJNJSA-N	329.972	0.696	50	1	ECGF	
CC(C)N(C(=O)OC(C)(C)C)[N+](=O)NOCCS(C)(=O)=O	377845083	DWCQRKUSLRADLU-UHFFFAOYSA-N	326.395	0.807	50	1	ECGF	
NCCCC[C@@H](NC(=O)N(CCCl)N=O)C(=O)NCCCl	28233812	UQHOFFZWGDNVIF-SECBINFHSA-N	342.227	0.771	50	1	ECGF	
COC(=O)[C@@H](OC(=O)C=Cc1ccc(O)cc1)[C@@H]1CC(=O)OC1=O	2356543346	LXZAGWXCJHJFKW-FZMZJTMJSA-N	334.280	0.580	50	1	ECGF	
CC(=O)O[C@H]1C=C(Br)C(=O)[C@H](Br)[C@@H]1O	13450105	RARJRIBTQCRKOU-VMHSAVOQSA-N	327.956	0.904	50	1	ECGF	
CCCSC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1	27987975	IDFYNPVIPRBYMB-NEPJUHHUSA-N	345.852	0.932	50	1	ECGF	
O=C(O)C(=O)N[C@@H](CSSc1ccccc1[N+](=O)[O-])C(=O)O	84758535	JCVIJHGFSOEAQT-LURJTMIESA-N	346.342	0.989	50	1	ECGF	
O=C(Cc1cccs1)N[C@@H](Cc1cccc(C(=O)O)c1)B(O)O	195383317	SHAOGLYXUUWVRD-ZDUSSCGKSA-N	333.174	0.728	50	1	ECGF	
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)NNc1ccccc1	64503509	HIXATJZIAGPDBU-OBJOEFQTSA-N	349.435	0.122	50	1	ECGF	
C[C@@H]1C[C@H]([C@@H](O)C[C@@H]2CCC(=O)NC2=O)/C(=N/NC(N)=O)[C@H](C)C1	31343069	GDXCTNPDYIIQKV-WGUZAPDUSA-N	338.408	0.497	50	1	ECGF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(C)=O)[C@@](C)(O)[C@@]13C=C[C@@](C)(OO1)[C@H]23	42876415	XOZFCTKEUWXPAF-GWMRQPHLSA-N	336.340	0.816	50	1	ECGF	biogenic
C[C@@H]1N[C@H](C(=O)NNC(=O)[C@@H]2CCCN2)Cc2c1[nH]c1ccccc21	72107009	FFENVSDMHLTAAN-LKTVYLICSA-N	341.415	0.643	50	1	ECGF	
N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=S)c2[C@@]12C(=O)Nc1ccccc12	98083898	AIXACYMESWIPMT-HNNXBMFYSA-N	339.336	0.757	50	1	ECGF	
COC[C@@H](NC(=O)CBr)C(=O)NCc1ccccc1	27526754	SYNSHQFRVJNQTE-LLVKDONJSA-N	329.194	0.829	50	1	ECGF	
CN(C)CCSSCCNC(=O)CNC(=O)c1cccnc1	618007586	BABGBVUPPFINAI-UHFFFAOYSA-N	342.490	0.871	50	1	ECGF	
CON1C(=O)[C@H]2NC(=O)[C@@]13Oc1cc(O)ccc1[C@@H]3SS2	14857345	GRUVDDTZLLBAHH-HOTUBEGUSA-N	326.355	0.763	50	1	ECGF	biogenic
N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])[C@]12C(=O)Nc1ccc(F)cc12	653780473	MGUINACFKDKBAG-OAHLLOKOSA-N	342.290	0.074	50	1	ECGF	
O=C(Cc1ccccc1)N[C@H](Cc1cccc(C(=O)O)c1)B(O)O	195750832	ZAHVYMBTUDWUAX-OAHLLOKOSA-N	327.145	0.667	50	1	ECGF	
N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])[C@@]12C(=O)Nc1ccc(F)cc12	653780472	MGUINACFKDKBAG-HNNXBMFYSA-N	342.290	0.074	50	1	ECGF	
N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=O)CCl	1857586347	JMZKNBTXBGLHEO-UHFFFAOYSA-N	339.764	0.569	50	1	ECGF	
CC(=O)c1sccc1S(=O)(=O)Nc1cccc(B(O)O)c1	169879904	PTEJZZHGLWLCPC-UHFFFAOYSA-N	325.176	0.431	50	1	ECGF	
NNC(=O)C1CCN(CCN2CCN(Cc3ccccc3)CC2)CC1	957737288	APZVXDCPNRJSGJ-UHFFFAOYSA-N	345.491	0.506	50	1	ECGF	
C[C@]1(c2csc(B(O)O)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962909205	WFGNWUNEECFIBY-SWLSCSKDSA-N	335.165	0.429	50	1	ECGF	
CC(=O)NNc1nc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(=O)n1C	33917536	HLJHELUUMGFSFE-UHFFFAOYSA-N	328.288	0.690	50	1	ECGF	
O=C(NNC(=O)c1ccncc1)C(=O)Nc1ccc(Cl)cc1O	1857576712	VDDGVPFLNWRNIK-UHFFFAOYSA-N	334.719	0.840	50	1	ECGF	
NNC(=O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1	45254227	XWZBMRVQAUIZFU-UHFFFAOYSA-N	342.378	0.739	50	1	ECGF	
C[C@@]1(CI)OC(=O)C[C@@H]2[C@@H](C(=O)O)NC[C@@H]21	27419103	MMEWRYVNRZTNOZ-NVGOVIIQSA-N	339.129	0.416	50	1	ECGF	
O=c1[nH]c(C[C@H](O)COCc2ccccc2)c(CCCl)c(=O)[nH]1	49112310	FOGCJOSOAZYEBH-LBPRGKRZSA-N	338.791	0.965	50	1	ECGF	
NC(=O)COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1	95808541	GFKXUFNCDDCECA-RQZCQDPDSA-N	336.348	0.067	50	1	ECGF	
CC(C)(NC(=O)CCl)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587009422	FESOJVPTNKXXCF-UHFFFAOYSA-N	330.797	0.800	50	1	ECGF	
CN(CC(=O)OCc1ccccc1Cl)NC(=O)C[C@@H](N)CCN	473129118	GCEBVELXJGITSC-LBPRGKRZSA-N	342.827	0.412	50	1	ECGF	
Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CCl)C[C@H]12	1857595052	ILGXIHCYMHMQRI-OBPILZPTSA-N	330.175	0.584	50	1	ECGF	
C#Cc1ccc(CNC(=O)[C@@H](COCCN=C=S)NC(C)=O)cc1	49073100	WHPQMAMYFFEOHW-MRXNPFEDSA-N	345.424	0.908	50	1	ECGF	
NNC(=O)c1ccc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2c1	587260603	VRUGTGGERRYPFF-LBPRGKRZSA-N	338.371	0.508	50	1	ECGF	
CN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@H](Br)N2CC(=O)C(C)(C)C	618015881	TWPORJFTIIGERM-NRPADANISA-N	347.213	0.062	50	1	ECGF	
CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1ccccc1B(O)O)NCC2	962920451	AYUNSGKEQAQAED-IBGZPJMESA-N	338.216	0.477	50	1	ECGF	
[N-]=[N+]=N[C@@H](CBr)c1cn(COCCO)c(=O)[nH]c1=O	27420183	YYJDYSPIVBWNGZ-ZETCQYMHSA-N	334.130	0.249	50	1	ECGF	
COc1ccc([C@@H](C)NNC(=O)c2cc[n+]([BH2-]C#N)cc2)cc1F	221565560	YQEFTWRIZQIXIY-LLVKDONJSA-N	328.156	0.530	50	1	ECGF	
N#C/C(C(=O)N1CCCOC1)=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1	1857549587	STZDFDNUBIIIHH-XFXZXTDPSA-N	334.288	0.406	50	1	ECGF	
COc1ccc([C@@H](C)NNC(=O)c2cc[n+]([BH2-]C#N)cc2)cc1OC	221567846	FZASZJFDRGJWLI-GFCCVEGCSA-N	340.192	0.400	50	1	ECGF	
Cc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c(B(O)O)c1	963467717	GLBVJSNOWGZLTL-RDJZCZTQSA-N	341.172	0.377	50	1	ECGF	
COC(=O)[C@]1([C@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)[C@]1(C)O	2356419938	JVJAKTQDSOUGCF-KPNNVRJVSA-N	345.823	0.741	50	1	ECGF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C(=O)NN	587867499	GHNYDIJJQVYZCE-UHFFFAOYSA-N	329.238	0.603	50	1	ECGF	
Cc1ccc2c(c1)[n+]([O-])c(/C=N/NC(=O)c1ccncc1)c(C)[n+]2[O-]	102845001	LIUBWQLVSFTRSF-VXLYETTFSA-N	337.339	0.882	50	1	ECGF	
CNC(=O)c1cccc(N/C(O)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)c1	169335637	IWWMVSGQTONPMJ-SDNWHVSQSA-N	346.295	0.712	50	1	ECGF	
C=C(C)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@H]2[C@H]2O[C@H]2CCC=C(C=O)[C@H]1O	2356526876	NYTPQZXKKWQIHG-KXKVQDCLSA-N	348.351	0.620	50	1	ECGF	
Cc1ccc2c(c1)[C@]1(C(=O)N2)C(C#N)=C(N)N2CCNC2=C1[N+](=O)[O-]	653689386	DFSIBEALBHGSCF-INIZCTEOSA-N	338.327	0.243	50	1	ECGF	
CCS(=O)(=O)NCCCc1nc2ccc(C(=O)NN)cc2[nH]1	586942540	NSSKVCCNPLIVGA-UHFFFAOYSA-N	325.394	0.038	50	1	ECGF	
CC(C)Cc1ccc([C@@H](C)C(=O)NNC(=O)NNC(=O)NO)cc1	84605348	NYQBCTKCXMDPDJ-SNVBAGLBSA-N	337.380	0.922	50	1	ECGF	
COc1ccc([C@@H](C)NNC(=O)c2cc[n+]([BH2-]C#N)cc2)c(OC)c1	299844847	ABSAVDZEWKHZFO-GFCCVEGCSA-N	340.192	0.400	50	1	ECGF	
O=C(CCN1CCOCC1)NNC(=S)NC(=O)c1ccccc1	19882144	FXPIJJAIQMWGQQ-UHFFFAOYSA-N	336.417	0.044	50	3	ECGF	
CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)OC(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)OC(=O)[C@H]21	299814243	SOZJKXQWYILNDF-UHUVTIBLSA-N	348.307	0.147	50	1	ECGF	
O=C1C=C/C(=C\NNC(=O)CNC(=O)CCc2ccccc2)C(O)=C1	13119033	VMOWYPWWNSFWFY-SDNWHVSQSA-N	341.367	0.821	50	3	ECGF	
O=C(NO)c1ccc(C(=O)N/N=C/c2cccc(OCCO)c2)cc1	95808576	GLVWMRVJHLETOF-WOJGMQOQSA-N	343.339	0.941	50	1	ECGF	
C[C@@]12CC[C@@H]([C@H](Br)C1=O)[C@]2(C)CS(=O)(=O)ON	957933564	OMZDXFMSGLXLEU-MFDQJXRNSA-N	326.212	0.975	50	1	ECGF	
O=C(NO)c1cccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c1	95808786	DELMRTGEXLZLCL-FRKPEAEDSA-N	331.284	0.686	50	1	ECGF	
O=C(CCl)Nc1ccc(Cl)c(S(=O)(=O)NCCO)c1	1857609139	QMDIOHOEEHNTDZ-UHFFFAOYSA-N	327.189	0.788	50	1	ECGF	
OB(O)[C@@H]1CCCN1C(=S)CNC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2	169954419	SERBFAPTINXNHG-SZOBRSDKSA-N	338.282	0.464	50	1	ECGF	
CN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@@H](Br)N2CC(=O)C(C)(C)C	618015896	TWPORJFTIIGERM-OYNCUSHFSA-N	347.213	0.062	50	1	ECGF	
O=C(O)C(=O)N[C@@H](CSSc1cccc([N+](=O)[O-])c1)C(=O)O	84670612	FEUGHVJQTARRPY-QMMMGPOBSA-N	346.342	0.989	50	1	ECGF	
O=C(O)[C@H]1[C@@H]2O[C@@H]([C@@H](Br)[C@@H]2Br)[C@@H]1C(=O)O	12670961	YAUAFDGEUWEBOP-JIGFOQOZSA-N	343.955	0.696	50	1	ECGF	
N#CC1=C(N)[C@@H]2Cc3cc(O)c([C@H]4COCCO4)cc3O[C@@H]2C=C1N	101001529	IMVORTYJMMLZEP-SSKCKEOISA-N	341.367	0.992	50	1	ECGF	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc(C(=O)NN)cc2[nH]1	587256331	GLOOXBSUHPQQMT-SNVBAGLBSA-N	333.392	0.768	50	1	ECGF	
CN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@H](Br)N2CC(=O)C(C)(C)C	618015899	TWPORJFTIIGERM-XKSSXDPKSA-N	347.213	0.062	50	1	ECGF	
CC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)N(C)C#N	96928208	YBWIIGBTGXNMPW-HNNXBMFYSA-N	346.387	0.998	50	1	ECGF	
CC(C)C[C@H](NC(=O)CNC(=O)c1cccc2c1CCCC2)B(O)O	1857767347	NIGAWFDIDPEQBS-INIZCTEOSA-N	346.236	0.838	50	1	ECGF	
Cc1sc2c(c1C)CCN[C@H]2[C@H](Cl)[C@@H](O)[C@H](O)[C@H](O)CO	963015111	WNGYLOODPSRZIZ-KSSYENDESA-N	335.853	0.234	50	1	ECGF	
[N-]=[N+]=N[C@H](CBr)c1cn(COCCO)c(=O)[nH]c1=O	27420178	YYJDYSPIVBWNGZ-SSDOTTSWSA-N	334.130	0.249	50	1	ECGF	
CCOC(=O)[C@H]1CCC/C1=N\NC(=O)CCn1ccc(O)nc1=O	653795862	ZXYMWPAERFZUTD-SMBGSVLFSA-N	336.348	0.174	50	1	ECGF	
C[C@@]12CC[C@@H]([C@@H](Br)C1=O)[C@@]2(C)CS(=O)(=O)ON	957933565	OMZDXFMSGLXLEU-MVHNUAHISA-N	326.212	0.975	50	1	ECGF	
CN(C(=O)c1ncn2c(=O)n(CCCl)nnc12)c1ccccc1	27190010	MSPJILBJUREKJL-UHFFFAOYSA-N	332.751	0.801	50	1	ECGF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1cncc(B(O)O)c1	963579191	HEOCAIVPLHOHEO-ADLMAVQZSA-N	342.204	0.576	50	1	ECGF	
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)N(CCCl)N=O)C(N)=O	27655019	HLOBSLOGSOBWJY-UWVGGRQHSA-N	347.803	0.419	50	1	ECGF	
NNC(=O)c1ccc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2c1	587273517	KUMOPMMRYPEHAL-UHFFFAOYSA-N	329.320	0.904	50	1	ECGF	
COCC1=C(C(=O)C(C)(C)C)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1	13601838	RACBDMKWZNZANZ-QPUJVOFHSA-N	335.809	0.706	50	1	ECGF	
N#C/C(=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnc(C(=O)O)cn1	1857610710	GDZCKPDMIZVLFM-GHXNOFRVSA-N	343.255	0.845	50	1	ECGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2ccccc2NC=O)C(=O)OC1=O	169336624	HQOMKOXCHAEKQO-ACCUITESSA-N	332.268	0.921	50	1	ECGF	
O=P(N1CCOCCOCCOCCOCC1)(N1CC1)N1CC1	44281369	HZJINMTVVVKUGS-UHFFFAOYSA-N	349.368	0.108	50	1	ECGF	
O=C(NNC(=O)c1cccc([N+](=O)[O-])c1C(=O)O)c1ccncc1	1857590062	LQWSLLPHSLFTAD-UHFFFAOYSA-N	330.256	0.763	50	1	ECGF	
CC(=O)Nc1ccc(C)cc1C(=O)C(=O)NNC(=O)c1ccncc1	1857761238	VHKWKNRTXMSXBY-UHFFFAOYSA-N	340.339	0.992	50	1	ECGF	
CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(B(O)O)cc34)[C@H]21	1911579253	RDHHWTSAIDJURW-SFHVURJKSA-N	347.183	0.995	50	1	ECGF	
COc1ccc(Cl)cc1C#Cc1c([N+](=O)[O-])n[nH]c1C(=O)NN	587903908	UWHLVQQLWMGXJG-UHFFFAOYSA-N	335.707	0.983	50	1	ECGF	
C/C(=C/C=C/CCO)C[C@H]1[C@H](O)[C@@](C)(O)[C@H]2[C@H](O)[C@@H](Cl)CCN12	1857759867	VHNNDXMHAPLFIS-VQZDQMHOSA-N	345.867	0.798	50	1	ECGF	
NC(=O)NN=C(Cn1cnc([N+](=O)[O-])n1)c1ccc(F)cc1F	1772612565	GXNGFFOZGBNYKL-UHFFFAOYSA-N	325.235	0.537	50	1	ECGF	
N=c1nc(Nc2ccc(C(=O)N/N=C/c3ccco3)cc2)[nH]c(=N)[nH]1	1857587669	MSWNGKMJRFFYJY-QGMBQPNBSA-N	338.331	0.797	50	1	ECGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2ccc(OC(N)=O)cc2)C(=O)OC1=O	169336610	RPMZEIFTBBVYNI-ZRDIBKRKSA-N	348.267	0.810	50	1	ECGF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1cncc(B(O)O)c1	963579198	HEOCAIVPLHOHEO-VOJFVSQTSA-N	342.204	0.576	50	1	ECGF	
CCOC(=O)C1=C(C)C2[C@@H]3C(=O)OC(=O)[C@H]3C1(C)[C@H]1C(=O)OC(=O)[C@H]21	73241049	SOZJKXQWYILNDF-UCNDFZDWSA-N	348.307	0.147	50	1	ECGF	
C[C@H]1C[C@H]([C@@H](O)C[C@@H]2CCC(=O)NC2=O)/C(=N/NC(N)=O)[C@H](C)C1	31343065	GDXCTNPDYIIQKV-PKRKNEBRSA-N	338.408	0.497	50	1	ECGF	
Cc1cc2c(cc1O)[C@@H](c1c(F)cccc1B(O)O)N[C@H](C(=O)O)C2	963491344	MMXWMXOAOKDSNQ-BBRMVZONSA-N	345.135	0.208	50	1	ECGF	
O=C(CN1CCOCC1)NN=C1C(=O)Nc2ccc3ccccc3c21	1772643033	XNADFGNVTCRCSS-UHFFFAOYSA-N	338.367	0.944	50	1	ECGF	
N[C@](CCCCB(O)O)(CCN1CCc2ccccc2C1)C(=O)O	170183274	AUVYTVBYISLNQW-QGZVFWFLSA-N	334.225	0.860	50	1	ECGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)n1cccnc1=O	1857553965	MAQSGKJJOKPCCJ-RUDMXATFSA-N	328.240	0.810	50	1	ECGF	
C[C@@H]1C[C@H]([C@@H](O)C[C@@H]2CCC(=O)NC2=O)/C(=N\NC(N)=O)[C@H](C)C1	169332452	GDXCTNPDYIIQKV-RRZGXBLQSA-N	338.408	0.497	50	1	ECGF	
CN[C@@H](C)C(=O)Nc1cccn(CC(=O)NNc2ccccc2)c1=O	64693587	PAGVSARKFGGUPK-LBPRGKRZSA-N	343.387	0.538	50	1	ECGF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]12	238749023	FOXVJGRKTTWEEP-DZCIPWRBSA-N	336.340	0.215	50	1	ECGF	
Cn1c(=O)c2c(nc3n2CCCC(=O)N3CCCCl)n(C)c1=O	13219017	QHEKFCLTQVLEEM-UHFFFAOYSA-N	339.783	0.189	50	1	ECGF	
CCCSS[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	26574816	FYPCQXKHZGJRRI-CZULRBLNSA-N	333.435	0.236	50	1	ECGF	
Cc1nc(C(=O)NNC(=O)[C@@H](N)CO)cc2c1[nH]c1ccccc12	73115581	DIKXMTMZCJGGGO-NSHDSACASA-N	327.344	0.105	50	1	ECGF	
CC(C)Cc1ccc([C@H](C)C(=O)NNC(=O)NNC(=O)NO)cc1	84605350	NYQBCTKCXMDPDJ-JTQLQIEISA-N	337.380	0.922	50	1	ECGF	
CCOC(=O)NN[C@]1(SC)NC(=O)c2c(cc(Cl)oc2=O)O1	1862907	NBHPEOLVWKJOSN-LLVKDONJSA-N	349.752	0.640	50	1	ECGF	
COC(=O)CCCCCCC(=O)N/N=C/C[C@H](O)[C@H](O)[C@@H](C)O	95809801	QTVLGNUSPRKBEQ-VLAZUNMNSA-N	332.397	0.095	50	1	ECGF	
COC(=O)CSC1=C(C#N)C(=C2C=CC(=O)C=C2)C(C#N)=C(N)N1	13130627	RBTRIRFQAMCIJG-UHFFFAOYSA-N	340.364	0.917	50	3	ECGF	
CCN(CC)CCCNC(=O)N/N=C/c1ccc2no[n+]([O-])c2c1	29559656	HAOLXPYKXVLZQK-GZTJUZNOSA-N	334.380	0.826	50	1	ECGF	
CC(C)CCOC(=O)OC(=O)[C@H]1N2C(=O)C[C@@H]2S(=O)(=O)C1(C)C	2356770329	KHRGZRZUEWPHGP-WDEREUQCSA-N	347.389	0.846	50	1	ECGF	
O=C1OC(=O)/C(=C\NCCN2CCOCC2)C=C1Br	169302648	ZZZFLVAUESXHIO-HJWRWDBZSA-N	331.166	0.154	50	1	ECGF	
CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)OC(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)OC(=O)[C@H]21	299814241	SOZJKXQWYILNDF-COIZXHKRSA-N	348.307	0.147	50	1	ECGF	
Cc1cc2c(cc1O)[C@H](c1c(F)cccc1B(O)O)N[C@H](C(=O)O)C2	963491350	MMXWMXOAOKDSNQ-XJKSGUPXSA-N	345.135	0.208	50	1	ECGF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CC(=O)NN	587867622	LKCISPHABWZINR-UHFFFAOYSA-N	343.265	0.993	50	1	ECGF	
N[C@@H](C(=O)N[C@@H](Cc1cccc(C(=O)O)c1)B(O)O)c1ccccc1	205602656	WMZXFYUXEUIIHA-LSDHHAIUSA-N	342.160	0.124	50	1	ECGF	in-vitro
CO[C@@]1(C(=O)c2ccccc2)N=C(O)[C@]2(OC(C=O)=C(C)C2=O)[C@H]1O	40408695	VQHOKPMGJJNPLP-DJIMGWMZSA-N	345.307	0.354	50	1	ECGF