smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=NN(CCCl)C(=O)NC1CS(=O)(=O)CS(=O)(=O)C1	4983394	FHYICTHJPUZKCU-UHFFFAOYSA-N	333.775	-0.913	50	1	EBGF	
Cc1cn([C@H]2C[C@H](SSCCO)[C@@H](CO)O2)c(=O)[nH]c1=O	40395217	PVLSHJLSSFQYIY-KXUCPTDWSA-N	334.419	-0.133	50	1	EBGF	
NC(=O)C[C@H](NC(=O)N(CCCl)N=O)C(=O)NCCCl	28234974	AJMZIICYKWFZOU-LURJTMIESA-N	328.156	-0.483	50	1	EBGF	
CN(N=O)C(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O	95587466	MYMCNWSCAQJBNL-UHFFFAOYSA-N	336.779	-0.603	50	1	EBGF	
C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)C1C(=O)NC(=O)NC1=O	103238303	OXLGTQPMXYAYPE-OMCISZLKSA-N	333.260	-0.317	50	1	EBGF	
CCN(N=O)C(=O)NC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	26574746	PJEWDXMCKIBIPI-GUBZILKMSA-N	341.324	-0.794	50	1	EBGF	
CC(C)(O)c1cn(C[C@H](NC(=O)Cc2ccccc2)B(O)O)nn1	473132450	SQVKQWIOBKNJPX-ZDUSSCGKSA-N	332.169	-0.755	50	1	EBGF	
CC(=CC=O)CCC=C(C)C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356451084	SKLSHFGTAZCMHL-YMSVYLFOSA-N	344.360	-0.799	50	1	EBGF	
O=C1N[C@H]([C@@H]2CC[C@@H](Cl)CN2)C(=O)N[C@H]1[C@H]1CC[C@@H](Cl)CN1	83921846	GVATXFBCMPDLPO-UFVWWTPHSA-N	349.262	-0.312	50	1	EBGF	in-vitro
COC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](Cl)C(=O)N12	13601899	DRMKYSXMTKLEMK-OIBJUYFYSA-N	337.737	-0.819	50	1	EBGF	
C[C@@H](NC(=O)c1ccnc(Cl)c1)C(=O)N1CCC[C@H]1B(O)O	170184739	MZMGOSAXJFLLPX-SCZZXKLOSA-N	325.561	-0.144	50	1	EBGF	
N#Cc1ccc(S(=O)(=O)NNC(=O)[C@@H](N)Cc2c[nH]cn2)cc1	40409865	YOSLRXCIEIHNGK-LBPRGKRZSA-N	334.361	-0.839	50	1	EBGF	
Nc1nc2c(ncn2C[C@@H](CCl)OCP(=O)(O)O)c(=O)[nH]1	26654657	ORQJLQMPGWPWEP-RXMQYKEDSA-N	337.660	-0.539	50	1	EBGF	
CC(=O)CC(=O)N[C@@H]1C(C#N)=C2CCCN2[C@@]1(O)N1CCOCC1	169305118	JVJMTWATHLEQSJ-CVEARBPZSA-N	334.376	-0.684	50	1	EBGF	
CC1=C2C(=NC(N)=C(C(=O)NN)[C@@H]2c2ccc(N(C)C)cc2)NN1	1857649250	WENAZFPMYOEQAQ-GFCCVEGCSA-N	327.392	-0.210	50	1	EBGF	
C=C(CCC=C(C)C=O)CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356422416	BXKZTMVDWUTWNG-LEOABGAYSA-N	330.377	-0.325	50	1	EBGF	
CC(C)CCCNC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(=O)O	26487701	AOUGPTOISGRJIL-CHWSQXEVSA-N	332.445	-0.472	50	1	EBGF	
N#CC1=C(C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1	36187715	VCLJFUZKQOYWOD-OMPYUXFZSA-N	331.309	-0.076	50	1	EBGF	
COC1=CC=C/C(=C\NNC(=O)CNC(=O)c2ccncc2)C1=O	15837244	BEYPKYRIIWMPSN-FMIVXFBMSA-N	328.328	-0.015	50	3	EBGF	
COc1cc(/C=C\C=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	13515209	PJFKUPRDDXTASO-JNDSXIQISA-N	340.328	-0.914	50	1	EBGF	
Cc1nnn(-c2nonc2N)c1C(=O)NN/C=C1\C=CC=CC1=O	13122771	SOHFYCUDOLNTEW-SOFGYWHQSA-N	328.292	-0.646	50	3	EBGF	
O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@@H]1N1CC(=O)OC(=O)C1	73241776	NSQGXKOADTYGJA-ZJUUUORDSA-N	328.321	-0.846	50	1	EBGF	
Cc1cc(S(N)(=O)=O)c(C)cc1N1C[C@@H](C(=O)NN)CC1=O	1857555546	QKRANWMIHBZHSL-VIFPVBQESA-N	326.378	-0.706	50	1	EBGF	
CC(C)C[C@H](O)C(=O)N[C@@H](CCCN)CC(=O)NN(C)CC(=O)O	1857748590	PYIXKHIPZNYKND-RYUDHWBXSA-N	346.428	-0.945	50	1	EBGF	
Cc1cn([C@H]2C[C@H](O)[C@@H]([C@H]3CC(=O)S[S@]3=O)O2)c(=O)[nH]c1=O	40567128	IPMBVODLKFLZMQ-WVBRUPAVSA-N	346.386	-0.811	50	1	EBGF	
CC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)OC[C@H](N)C(=O)O	169748474	RJXOEUFRQATKAB-NWDGAFQWSA-N	345.568	-0.722	50	1	EBGF	in-vivo
CCNC(=S)N[C@@H]1C(C#N)=C2CCCN2[C@@]1(O)N1CCOCC1	169306988	ZTKFXHWDUHBYOH-HIFRSBDPSA-N	337.449	-0.296	50	1	EBGF	
COc1cc(/C=C/C=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	13515210	PJFKUPRDDXTASO-FAOXUISGSA-N	340.328	-0.914	50	1	EBGF	in-vitro
CC(C)(O)c1cn(C[C@H](NC(=O)Cc2cccs2)B(O)O)nn1	205344107	XFMPSCYWDNXXGB-NSHDSACASA-N	338.198	-0.694	50	1	EBGF	
C[C@@H](NC(=O)c1ccncc1Cl)C(=O)N1CCC[C@H]1B(O)O	170184746	LIXQSARDPQLLTH-KCJUWKMLSA-N	325.561	-0.144	50	1	EBGF	
CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[B-](O)(O)OC[C@H](N)C(=O)O	195800700	RJXOEUFRQATKAB-RYUDHWBXSA-N	345.568	-0.722	50	1	EBGF	in-vivo
Cc1c(O)ccc2c1[C@H](c1cc(B(O)O)ccc1O)N[C@H](C(=O)O)C2	963489621	HSXYSKIWGORJLA-LRDDRELGSA-N	343.144	-0.226	50	1	EBGF	
NCCCC[C@H](NC(=O)CNC(=O)CCc1ccccc1)B(O)O	170114955	QXSOCAROVJYAPM-AWEZNQCLSA-N	335.213	-0.639	50	1	EBGF	
C=C1NN=C2N(C1=O)C(C(=O)NN)=NN2c1ccc(OCC)cc1	957743193	CLIBWNPWQQVUFF-UHFFFAOYSA-N	329.320	-0.575	50	1	EBGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](O)(=S)O[C@H]2[C@H]1O	13816359	SMPNJFHAPJOHPP-LHKKBNDGSA-N	345.277	-0.701	50	1	EBGF	in-vitro
CN1C(=O)[C@@]23CC4=CC=C(F)[C@@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3	2356836936	LFHLLZLSUNSTIL-GAQJKIJGSA-N	344.389	-0.007	50	1	EBGF	
COc1cc(C=CC=O)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356468066	PJFKUPRDDXTASO-LEOABGAYSA-N	340.328	-0.914	50	1	EBGF	
Nc1nc2[nH]cc(CNC(=O)CI)c2c(=O)[nH]1	29463213	KQSWODDYRBODRG-UHFFFAOYSA-N	347.116	-0.115	50	1	EBGF	
COCc1c(C(=O)N/N=C\c2ccncc2)nnn1-c1nonc1N	34836078	VLCYQQRUPAJZEY-SOFYXZRVSA-N	343.307	-0.462	50	1	EBGF	
COc1nc(NNC(=O)c2ccncc2)nc(N2CCNCC2)n1	1857618437	FGVXQLYPCHTCNW-UHFFFAOYSA-N	330.352	-0.558	50	1	EBGF	
CC1=C(C=O)C(C)(C)C[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1	14511410	WMHJCSAICLADIN-QWZIDNBXSA-N	330.377	-0.493	50	1	EBGF	in-vitro
CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1	238744647	WMHJCSAICLADIN-XCTAULSFSA-N	330.377	-0.493	50	1	EBGF	
C[C@@H]1O[C@H](O[C@@H]2OC=C(C=O)[C@@]3(O)CC[C@H](C)[C@@H]23)[C@H](O)[C@H](O)[C@H]1O	254224494	QEPMZEDPTMKURV-DYPIKLQASA-N	344.360	-0.953	50	1	EBGF	
COC1=C/C(=C/NNC(=O)C(=O)NCc2cccnc2)C=CC1=O	13124313	PDMZEHZMZISSGD-ZHACJKMWSA-N	328.328	-0.128	50	3	EBGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCc1ccccc1	473135354	HQFVGPVNUYWDHH-ZIAGYGMSSA-N	338.408	-0.708	50	1	EBGF	
CCN(N=O)C(=O)NC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	26574748	PJEWDXMCKIBIPI-AEJSXWLSSA-N	341.324	-0.794	50	1	EBGF	
Cc1cn([C@H]2C[C@H](O)[C@@H]([C@@H]3CC(=O)S[S@@]3=O)O2)c(=O)[nH]c1=O	40567125	IPMBVODLKFLZMQ-QMXRLXMSSA-N	346.386	-0.811	50	1	EBGF	
C=C(CC/C=C(\C)C=O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	34370160	BXKZTMVDWUTWNG-UWJHWITFSA-N	330.377	-0.325	50	1	EBGF	
CCC(CC)O[C@@H]1C=C(B(O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O	1857562596	AVUUZFLXMCTKFS-YNEHKIRRSA-N	326.206	-0.741	50	1	EBGF	
C[C@@H]1O[C@@H](O[C@@H]2OC=C(C=O)[C@@]3(O)CC[C@H](C)[C@@H]23)[C@@H](O)[C@@H](O)[C@@H]1O	31772214	QEPMZEDPTMKURV-JEZJJBTASA-N	344.360	-0.953	50	1	EBGF	
O=C1N[C@H]([C@@H]2CC[C@@H](Cl)CN2)C(=O)N[C@H]1[C@@H]1CC[C@H](Cl)CN1	195180692	GVATXFBCMPDLPO-LIPDQUKKSA-N	349.262	-0.312	50	1	EBGF	
Cc1cn([C@@H]2C[C@H](O)[C@H](CN(C)C(=O)CCl)O2)c(=O)[nH]c1=O	25999132	LDDLEUZICWQETC-QXEWZRGKSA-N	331.756	-0.809	50	1	EBGF	
C[C@H]1S(=O)(=O)C[C@H](NC(=O)N(CCCl)N=O)CS1(=O)=O	102996956	YXUZPTFACYZZBL-KNVOCYPGSA-N	347.802	-0.524	50	1	EBGF	
CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@@H]4N2C(=O)[C@@]1(CO)SS3	1713570	FIVPIPIDMRVLAY-HIAZDOBYSA-N	326.399	-0.304	50	1	EBGF	
CC(=O)CC(=O)N[C@@H]1C(C#N)=C2CCCN2[C@]1(O)N1CCOCC1	103200880	JVJMTWATHLEQSJ-HZPDHXFCSA-N	334.376	-0.684	50	1	EBGF	
O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N1CC(=O)OC(=O)C1	73241774	NSQGXKOADTYGJA-UWVGGRQHSA-N	328.321	-0.846	50	1	EBGF	
COC1=CC=C/C(=C\NNC(=O)C(=O)NCc2cccnc2)C1=O	13124311	RKVDTUWXSWLIRZ-ZRDIBKRKSA-N	328.328	-0.128	50	3	EBGF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCCCl)[C@@H](O)[C@@H]1O	26575856	FVGIUFRYMWAPRK-CIPNSKCISA-N	345.812	0.000	50	1	EBGF	
Cc1cc(S(N)(=O)=O)c(C)cc1N1C[C@H](C(=O)NN)CC1=O	1857555545	QKRANWMIHBZHSL-SECBINFHSA-N	326.378	-0.706	50	1	EBGF	
O=C(Cn1nnc(N2CCCCC2)n1)NN/C=C1\C=CC=CC1=O	138278747	DTIDBIPJIYQZFF-ZRDIBKRKSA-N	329.364	-0.137	50	3	EBGF	
N[C@@H](CCSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1Br)C(=O)O	45348509	BHDZFVPHTQMPHF-LYNCRYNASA-N	330.200	-0.637	50	1	EBGF	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](C)C[S@@](=O)CCl	26154765	LDBRQKPJEYGBAE-BMRARLGISA-N	333.797	-0.165	50	1	EBGF	
COc1cccc(COC(=O)CN(C)NC(=O)C[C@@H](N)CCN)c1	473130913	MIEJBNHFSIUWRJ-ZDUSSCGKSA-N	338.408	-0.232	50	1	EBGF	
N[C@H](Cc1ccccc1)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1	200598572	YNYVUJLGINQWRB-UXLLHSPISA-N	349.240	-0.477	50	1	EBGF	
CS(=O)(=O)c1ccc(NNC(=O)CC[C@H](N)C(=O)O)c(F)c1	1857759067	NXNJXZIRQYXVQP-VIFPVBQESA-N	333.341	-0.136	50	1	EBGF	
COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O	95808920	ORUZXJQMFCLFHG-XMYRAPHJSA-N	348.396	-0.935	50	1	EBGF	
CC1=C(O)/C(=C\NNC(=O)C2=CC(=O)C(=O)C(O)=C2)C(CO)=CN1	13120324	CKBQXOWJNZAOQP-YHYXMXQVSA-N	333.300	-0.720	50	3	EBGF	
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC=C(C=O)CC1	238767927	GUWFBDCGFSQOLE-LACSLYJWSA-N	330.377	-0.493	50	1	EBGF	
COC(=O)N/N=C(\c1ccc([N+](=O)[O-])cc1)C1C(=O)NC(=O)NC1=O	103238445	UGRFKXPULXXIFM-CXUHLZMHSA-N	349.259	-0.363	50	1	EBGF	
CN1C(=O)C(C(=O)NNC(=O)Nc2ccccc2)C(=O)N(C)C1=O	1772610587	ZOUTVGJJNMDGOM-UHFFFAOYSA-N	333.304	-0.494	50	1	EBGF	
COC(=O)/C=C1/C(=O)N2[C@@H](C(=O)O)[C@](C)(CCl)S(=O)(=O)[C@H]12	29570146	YZNSTORPPXYPBN-TYUBAESHSA-N	337.737	-0.867	50	1	EBGF	
COCCOCCOCCOC(=O)CN1C(=O)[C@H]2C=C[C@H]1OO2	103254308	VJODXMQPWAYPIO-VXGBXAGGSA-N	331.321	-0.736	50	1	EBGF	
CO[C@@H](CNC(=O)N(CCCl)N=O)n1cc(F)c(=O)[nH]c1=O	29215188	POHNZEBPBSWGGO-ZETCQYMHSA-N	337.695	-0.248	50	1	EBGF	
COC1=CC=C/C(=C\NNC(=O)CNC(=O)c2cccnc2)C1=O	13122697	VKTIMKZPBQGIPR-PKNBQFBNSA-N	328.328	-0.015	50	3	EBGF	
COc1cc(/C=C/C=O)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	59211668	PJFKUPRDDXTASO-IBKWKRARSA-N	340.328	-0.914	50	1	EBGF	in-vitro
COC1=C/C(=C/NNC(=O)CNC(=O)c2ccncc2)C=CC1=O	15934809	ZUCCFYIPBSBQLG-PKNBQFBNSA-N	328.328	-0.015	50	3	EBGF	
CCCCC[C@H](N)C(=O)N[C@@H](CCN)CC(=O)NN(C)CC(=O)O	1857558554	FVOBAAYNGWDKGD-RYUDHWBXSA-N	345.444	-0.835	50	1	EBGF	
CCN(N=O)C(=O)NC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@H]1O	299804910	PJEWDXMCKIBIPI-UTLUCORTSA-N	341.324	-0.381	50	1	EBGF	
CCC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@@H]2[C@@H](Cl)C(=O)N12	3934142	WGAJEQINWUJXSX-JOYOIKCWSA-N	335.765	-0.013	50	1	EBGF	
Cc1cn([C@H]2C[C@H](O)[C@@H]([C@@H]3CC(=O)S[S@]3=O)O2)c(=O)[nH]c1=O	40567127	IPMBVODLKFLZMQ-RLQAYEIGSA-N	346.386	-0.811	50	1	EBGF	
CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1	12496602	WMHJCSAICLADIN-LHFMFSFRSA-N	330.377	-0.493	50	1	EBGF	endogenous,in-man
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](C)C[S@](=O)CCl	26154772	LDBRQKPJEYGBAE-CRTDKZSWSA-N	333.797	-0.165	50	1	EBGF	
CN1CCN(CCC(=O)NN/C=C2\C=C([N+](=O)[O-])C=CC2=O)CC1	13122737	HLTAYKVIMLPJLM-VAWYXSNFSA-N	335.364	-0.572	50	3	EBGF	
C[C@H]1CC[C@]2(O)C(C=O)=CO[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]12	31772219	QEPMZEDPTMKURV-WOBYDHOOSA-N	344.360	-0.953	50	1	EBGF	
O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccnc2ccccc12	169962004	KDSKSYZDLVUANF-AWEZNQCLSA-N	327.149	-0.032	50	1	EBGF	
COCCOCCOCCOC(=O)CN1C(=O)[C@H]2C=C[C@@]1(C)OO2	103254276	PBBUAEHYTQRDBO-IUODEOHRSA-N	345.348	-0.346	50	1	EBGF	
N#CC1=C(C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@@H]2S(=O)(=O)C1	36187716	VCLJFUZKQOYWOD-PRFOUVDFSA-N	331.309	-0.076	50	1	EBGF	
Cc1cn([C@H]2C[C@H](SSCCN)[C@@H](CO)O2)c(=O)[nH]c1=O	40422828	GJFRARRSVSKXNY-KXUCPTDWSA-N	333.435	-0.166	50	1	EBGF	
CC(=O)CC(=O)N[C@H]1C(C#N)=C2CCCN2[C@]1(O)N1CCOCC1	103200883	JVJMTWATHLEQSJ-JKSUJKDBSA-N	334.376	-0.684	50	1	EBGF	
O=C(/C=C/c1ccc(O)cc1)OC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1	238779726	MQKDALZYJLGMDP-OTCYKTEZSA-N	338.312	-0.917	50	1	EBGF	
CC(C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC=C(C=O)CC1	2356672352	GUWFBDCGFSQOLE-JSLGZRHDSA-N	330.377	-0.493	50	1	EBGF	
O=C(NN/C=C1\C=CC=CC1=O)C(=O)NN/C=C1\C=CC=CC1=O	103980929	SWYNAUMDENRTCQ-WGDLNXRISA-N	326.312	-0.614	50	3	EBGF	
CN1C(=O)C(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O	103238300	BBBIMOMUYXDGTO-VIZOYTHASA-N	347.287	-0.023	50	1	EBGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CO)C(=O)O	1857599154	BJUUHUQYFSAVQU-HZFLKVNNSA-N	337.244	-0.525	50	1	EBGF	
O=C1N[C@@H]([C@H]2CC[C@H](Cl)CN2)C(=O)N[C@H]1[C@H]1CC[C@H](Cl)CN1	4217311	GVATXFBCMPDLPO-URIQBSJHSA-N	349.262	-0.312	50	1	EBGF	
Cc1cn([C@H]2C[C@@H](O)[C@@H](CN(C)C(=O)CCl)O2)c(=O)[nH]c1=O	169359435	LDDLEUZICWQETC-FXPVBKGRSA-N	331.756	-0.809	50	1	EBGF	
COC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@H]2[C@@H](Cl)C(=O)N12	27320448	DRMKYSXMTKLEMK-XVKPBYJWSA-N	337.737	-0.819	50	1	EBGF	
Cn1c(=O)c2c(nc3n2CCC(=O)N3CCCCl)n(C)c1=O	13219013	GUNRMVPQZSJDRF-UHFFFAOYSA-N	325.756	-0.201	50	1	EBGF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CN(C)C(=O)CCl)O2)c(=O)[nH]c1=O	25999125	LDDLEUZICWQETC-IQJOONFLSA-N	331.756	-0.809	50	1	EBGF	
CC1=C(C=O)C(C)(C)C[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1	14511419	WMHJCSAICLADIN-NPEPDHPWSA-N	330.377	-0.493	50	1	EBGF	in-vitro
C[C@@H]1N[C@H](C(=O)NNC(=O)[C@@H](N)[C@@H](C)O)Cc2c1[nH]c1ccccc21	72108473	FVCKGCDXGSETGX-WAYYCVMKSA-N	345.403	-0.401	50	1	EBGF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCCCl)[C@@H](O)[C@H]1O	40690127	FVGIUFRYMWAPRK-YWZCALJYSA-N	345.812	0.000	50	1	EBGF	
CN1C(=O)[C@]23CC4=CC=C[C@@H](O)[C@@H]4N2C(=O)[C@@]1(CO)SS3	343	FIVPIPIDMRVLAY-NRMKKVEVSA-N	326.399	-0.304	50	1	EBGF	
O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@H]1N1CC(=O)OC(=O)C1	73241770	NSQGXKOADTYGJA-VHSXEESVSA-N	328.321	-0.846	50	1	EBGF	
C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CBr)C(=O)O	169329710	USQBLHFCTPYVDH-SFYZADRCSA-N	338.202	-0.416	50	1	EBGF	
Cc1noc(C)c1S(=O)(=O)Nc1cc(B(O)O)ccc1C(=O)O	195360560	NTLBNCULWVTDQY-UHFFFAOYSA-N	340.122	-0.530	50	1	EBGF	
Cc1cn([C@H]2C[C@H](O)[C@@H]([C@H]3CC(=O)S[S@@]3=O)O2)c(=O)[nH]c1=O	40567126	IPMBVODLKFLZMQ-CYLCJUJFSA-N	346.386	-0.811	50	1	EBGF	
C[C@H]1CC[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]12	31772216	QEPMZEDPTMKURV-MKVSRQAHSA-N	344.360	-0.953	50	1	EBGF	
CCCCNC(=O)N/N=C/c1ccc2c(c1)[n+]([O-])c(C#N)c(N)[n+]2[O-]	101228897	OMRFHERCOFYIAP-DJKKODMXSA-N	343.347	-0.006	50	1	EBGF	
CN1C(=O)C(C(=O)NNC(=O)Nc2ccc(O)cc2)C(=O)N(C)C1=O	1772612578	LMWFCSQSVOEJCV-UHFFFAOYSA-N	349.303	-0.789	50	1	EBGF	
Cc1cn([C@@H]2C[C@H](O)[C@@H](CN(C)C(=O)CCl)O2)c(=O)[nH]c1=O	25999138	LDDLEUZICWQETC-NGZCFLSTSA-N	331.756	-0.809	50	1	EBGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CSCCCl)[C@@H](O)[C@H]1O	40690129	FVGIUFRYMWAPRK-YLJFRXORSA-N	345.812	0.000	50	1	EBGF	
C=C(CCC=C(C)C=O)CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356422415	BXKZTMVDWUTWNG-DGADGQDISA-N	330.377	-0.325	50	1	EBGF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@]4(O[C@@H]4[C@H](Cl)[C@]3(C)O)[C@@](C)(O)C[C@H](O)[C@@H]12	238736849	LNVDPCJEHJBQEH-BMGMTLFISA-N	330.764	-0.274	50	1	EBGF	
CC(=O)OCC1=CC(=O)[C@]2([C@@H](C=C(C)C=O)OC(C)=O)O[C@@H]2C1=O	2356529462	HSTGWHJVZDXYFE-FVQBIDKESA-N	336.296	-0.158	50	1	EBGF	
Cc1c(C(=O)N/N=C/c2c(-c3ccccc3)no[n+]2[O-])no[n+]1[O-]	73310097	XWHRSSSYQQKBJU-VGOFMYFVSA-N	330.260	-0.331	50	1	EBGF	
CN1C(=O)C(C(=O)NNc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O	1772585050	RVNGJCXZRJQYQJ-UHFFFAOYSA-N	335.276	-0.296	50	1	EBGF	
C[C@]1(CCl)[C@H](C(=O)O)N2C(=O)[C@H](Br)[C@H]2S1(=O)=O	26167162	SLPDINXXXOXNTC-QXCXTELSSA-N	346.586	-0.203	50	1	EBGF	
N[C@H](CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)c1ccccc1	1857552230	QTVZUHNNXKFZTE-LZWOXQAQSA-N	335.213	-0.347	50	1	EBGF	
CN1C(=O)NC(=O)[C@@H](C(=O)NNC(=O)Nc2ccc(F)cc2)C1=O	1772585044	RMJYFFKTCUITSJ-QMMMGPOBSA-N	337.267	-0.697	50	1	EBGF	
CC(=O)CC(=O)N[C@H]1C(C#N)=C2CCCN2[C@@]1(O)N1CCOCC1	169305119	JVJMTWATHLEQSJ-HOTGVXAUSA-N	334.376	-0.684	50	1	EBGF	
CC(C)(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC=C(C=O)CC1	2356672353	GUWFBDCGFSQOLE-ZLCQRPCESA-N	330.377	-0.493	50	1	EBGF	
CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCl)C(=O)O	26173654	SEPJIEDCOFUDTO-FXQIFTODSA-N	325.818	-0.620	50	1	EBGF	
CN1C(=O)NC(=O)[C@H](C(=O)NNC(=O)Nc2ccc(C#N)cc2)C1=O	1772614859	WVTQTNBGTNMRLP-SECBINFHSA-N	344.287	-0.965	50	1	EBGF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](Cl)[C@@H](O)[C@H](O)[C@H](O)CO)O2	587380111	ANJLUIOJPWOHCO-RKQHYHRCSA-N	345.779	-0.407	50	1	EBGF	
O=C1C=CC(=CNNC(=O)C(=O)NNC=C2C=CC(=O)C=C2)C=C1	104034977	ZQSCZEHBLPWCIM-UHFFFAOYSA-N	326.312	-0.614	50	3	EBGF	
CC(C)(O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC=C(C=O)CC1	2356672351	GUWFBDCGFSQOLE-JEWKUQAESA-N	330.377	-0.493	50	1	EBGF	
CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C1	12496604	WMHJCSAICLADIN-NYCACENBSA-N	330.377	-0.493	50	1	EBGF	endogenous,in-man
CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)Cc1ccccc1	170114945	VPLBUOGKJQGYQO-AWEZNQCLSA-N	335.213	-0.687	50	1	EBGF	
O=C1N[C@H]([C@H]2CC[C@@H](Cl)CN2)C(=O)N[C@@H]1[C@@H]1CC[C@@H](Cl)CN1	83921844	GVATXFBCMPDLPO-ZZLGJBLRSA-N	349.262	-0.312	50	1	EBGF	in-vitro
C/C(=C/C=O)CC/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	145865403	SKLSHFGTAZCMHL-NKNDULKKSA-N	344.360	-0.799	50	1	EBGF	
CC(=O)OCC1=CC(=O)[C@]2([C@H](C=C(C)C=O)OC(C)=O)O[C@H]2C1=O	2356529461	HSTGWHJVZDXYFE-CWRNSKLLSA-N	336.296	-0.158	50	1	EBGF	
N#CC1=C2CCCN2[C@](O)(N2CCOCC2)[C@@H]1NC(=O)CCl	103210929	SXLAMXLRNCGOIP-ZIAGYGMSSA-N	326.784	-0.425	50	1	EBGF	
COC1=CC([N+](=O)[O-])=C/C(=C\NNC(=O)Cn2nccc2C)C1=O	13126306	WQQXUSYCNKIHSW-JXMROGBWSA-N	333.304	-0.030	50	3	EBGF	
O=C(NCB(O)O)S(=O)(=O)c1cc(Cl)cc(-c2nn[nH]n2)c1	1857647259	DBGVEPOPIFWWLP-UHFFFAOYSA-N	345.533	-0.985	50	1	EBGF	
CCN(N=O)C(=O)NC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	26574744	PJEWDXMCKIBIPI-IVZWLZJFSA-N	341.324	-0.794	50	1	EBGF	
CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1	14511413	WMHJCSAICLADIN-OZLASXLYSA-N	330.377	-0.493	50	1	EBGF	in-vitro
CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1	169998222	RIUCWNRPWWTWOU-HNNXBMFYSA-N	349.240	-0.297	50	1	EBGF	
COc1ccc(CNNC(=O)c2cc[n+]([BH2-]C#N)cc2)cc1OC	299844860	FEEFLCDQFSDZHQ-UHFFFAOYSA-N	326.165	-0.161	50	1	EBGF	
COC(=O)/C=C1/C(=O)N2[C@@H](C(=O)O)[C@](C)(CCl)S(=O)(=O)[C@@H]12	29570149	YZNSTORPPXYPBN-KOEHWHTCSA-N	337.737	-0.867	50	1	EBGF	
O=c1ccn([C@H]2C[C@@H](I)[C@@H](CO)O2)c(=O)[nH]1	27709334	HPCFWQGGUBDFHS-ATRFCDNQSA-N	338.101	-0.380	50	1	EBGF	
CN1C(=O)[C@@]23CC4=CC=C(F)[C@@H](O)[C@@H]4N2C(=O)[C@@]1(CO)SS3	2356836937	LFHLLZLSUNSTIL-MNUQUWEESA-N	344.389	-0.007	50	1	EBGF	
CN(C)CCSSCCNC(=O)CCNS(C)(=O)=O	618009794	JMYPWWBPVUFQPM-UHFFFAOYSA-N	329.513	-0.015	50	1	EBGF	
CS(=O)(=O)N1CC[C@@H](C(=O)NNC(=O)Cc2ccccc2)C1	2356288106	WKAZGPAGWYQSTG-GFCCVEGCSA-N	325.390	-0.342	50	1	EBGF	
C/C(=C\C=O)CC/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	145865213	SKLSHFGTAZCMHL-KOYXEPTDSA-N	344.360	-0.799	50	1	EBGF	
CCN(N=O)C(=O)NC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	26574742	PJEWDXMCKIBIPI-LPEHRKFASA-N	341.324	-0.794	50	1	EBGF	
CCOC1=C/C(=C/NNC(=O)C(N)=O)C=C(Br)C1=O	15962008	CQBRNVUQPJJLTA-AATRIKPKSA-N	330.138	-0.242	50	3	EBGF	
CC(C)C[C@@H](N)C(=O)N[C@H](CCCN)CC(=O)NN(C)CC(=O)O	14612675	DOTQAYWMWCUEBC-VXGBXAGGSA-N	345.444	-0.979	50	1	EBGF	biogenic
NC(=O)C[C@@H](NC(=O)N(CCCl)N=O)C(=O)NCCCl	28234969	AJMZIICYKWFZOU-ZCFIWIBFSA-N	328.156	-0.483	50	1	EBGF	
CN(C)Cc1c(C(=O)N/N=C\c2ccoc2)nnn1-c1nonc1N	33370274	YXNXZNNGFSAMDF-WCSRMQSCSA-N	345.323	-0.349	50	1	EBGF	
O=c1ccn([C@@H]2C[C@@H](I)[C@@H](CO)O2)c(=O)[nH]1	27709339	HPCFWQGGUBDFHS-JKMUOGBPSA-N	338.101	-0.380	50	1	EBGF	
CC(C)(O/N=C(/C(=O)NCB(O)O)c1csc(S)n1)C(=O)O	169879836	MOINTUJITCEJPI-MKMNVTDBSA-N	347.183	-0.856	50	1	EBGF	
CC1=C2C(=NC(N)=C(C(=O)NN)[C@H]2c2ccc(N(C)C)cc2)NN1	1857649251	WENAZFPMYOEQAQ-LBPRGKRZSA-N	327.392	-0.210	50	1	EBGF	
Cc1cn([C@@H]2C[C@@H](O)[C@@H](CN(C)C(=O)CCl)O2)c(=O)[nH]c1=O	169359434	LDDLEUZICWQETC-KKZNHRDASA-N	331.756	-0.809	50	1	EBGF	
Cc1cc(O)c2c3c1=C1O[C@H](C)C(C)(C)[C@@]1(O)C(=O)C=3C(=O)OC2=O	2356838496	MALPURJFNKAUEM-LWESTGQBSA-N	344.319	-0.585	50	1	EBGF	
CC(=O)OCC1=CC(=O)[C@]2([C@H](C=C(C)C=O)OC(C)=O)O[C@@H]2C1=O	2356529463	HSTGWHJVZDXYFE-NUEKZKHPSA-N	336.296	-0.158	50	1	EBGF	
N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)CN2C1	40476789	HKPYSNRSKJMERT-LBPRGKRZSA-N	326.312	-0.351	50	1	EBGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CBr)[C@@H](O)[C@H]1O	34437033	APFCZYXFEJIYLA-KQYNXXCUSA-N	330.142	-0.577	50	1	EBGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](O)(=S)O[C@H]2[C@H]1O	14806300	SMPNJFHAPJOHPP-PUHOFUEYSA-N	345.277	-0.701	50	1	EBGF	in-vitro
CCNC(=S)N[C@H]1C(C#N)=C2CCCN2[C@]1(O)N1CCOCC1	103221240	ZTKFXHWDUHBYOH-DZGCQCFKSA-N	337.449	-0.296	50	1	EBGF	
CC(C)C[C@H](NC(=O)Cn1ccc2c(c1=O)CCCN2C)B(O)O	170186864	WVXHIILUMHJUCL-AWEZNQCLSA-N	335.213	-0.226	50	1	EBGF	
CCOC(=O)NNC(=O)NCCCCNC(=O)NNC(=O)OCC	73242945	OFLOHRWYAIBYGR-UHFFFAOYSA-N	348.360	-0.313	50	1	EBGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](Cl)[C@@H](O)[C@H](O)[C@H](O)CO)O2	587380110	ANJLUIOJPWOHCO-MBJXGIAVSA-N	345.779	-0.407	50	1	EBGF	
N[C@@]1(C(=O)O)CN(Cc2ncccc2F)C[C@@H]1CCCB(O)O	1857566859	DIHYOJQSMODFBU-HZMBPMFUSA-N	325.149	-0.312	50	1	EBGF	
O=C1N[C@H]([C@@H]2CC[C@@H](Cl)CN2)C(=O)N[C@@H]1[C@@H]1CC[C@@H](Cl)CN1	1952	GVATXFBCMPDLPO-PQTSNVLCSA-N	349.262	-0.312	50	1	EBGF	in-vitro
Cc1cc(O)c2c3c1=C1O[C@@H](C)C(C)(C)[C@@]1(O)C(=O)C=3C(=O)OC2=O	2356838498	MALPURJFNKAUEM-ULCDLSAGSA-N	344.319	-0.585	50	1	EBGF	
N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)CN2C1	40818134	DENSWDBPXXAWKP-JTQLQIEISA-N	332.341	-0.290	50	1	EBGF	
N#CC1=C2CCCN2[C@](O)(N2CCOCC2)[C@H]1NC(=O)CCl	103210926	SXLAMXLRNCGOIP-UONOGXRCSA-N	326.784	-0.425	50	1	EBGF	
CC1=C(C=O)C(C)(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1	33997131	WMHJCSAICLADIN-MMKLUXSESA-N	330.377	-0.493	50	1	EBGF	biogenic,in-vitro
O=C1N[C@H]([C@@H]2CC[C@@H](Cl)CN2)C(=O)N[C@H]1[C@H]1CC[C@H](Cl)CN1	195180702	GVATXFBCMPDLPO-KUDAMMAASA-N	349.262	-0.312	50	1	EBGF	
CC(C)(O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC=C(C=O)CC1	2356672350	GUWFBDCGFSQOLE-DEPYFDJDSA-N	330.377	-0.493	50	1	EBGF	
CC(C)C[C@@H](N)C(=O)NCCC[C@H](N)CC(=O)NN(C)CC(=O)O	2356746954	CUIIFNMNNXVIHA-NWDGAFQWSA-N	345.444	-0.979	50	1	EBGF	
Cc1c(O)ccc2c1[C@@H](c1cc(B(O)O)ccc1O)N[C@H](C(=O)O)C2	963489539	HSXYSKIWGORJLA-BLLLJJGKSA-N	343.144	-0.226	50	1	EBGF	
CN1C(=O)NC(=O)[C@@H](C(=O)NNC(=O)Nc2ccc(C#N)cc2)C1=O	1772614860	WVTQTNBGTNMRLP-VIFPVBQESA-N	344.287	-0.965	50	1	EBGF	
CC1=C(C#N)C(=O)N(C)C(=O)/C1=N\Nc1ccc(S(N)(=O)=O)cc1	13118491	NSWXORQZJJGGLI-PDGQHHTCSA-N	347.356	-0.059	50	1	EBGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCl)[C@@H](O)[C@H]1O	13823945	FVGIUFRYMWAPRK-WOUKDFQISA-N	345.812	0.000	50	1	EBGF	
C[C@@H]1O[C@H](O[C@@H]2OC=C(C=O)[C@@]3(O)CC[C@H](C)[C@@H]23)[C@@H](O)[C@@H](O)[C@@H]1O	31772217	QEPMZEDPTMKURV-NAHAJLJTSA-N	344.360	-0.953	50	1	EBGF	
CO[C@@H](CO)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C	36175886	QZMRQQZJAWAUOQ-GBIKHYSHSA-N	330.333	-0.288	50	1	EBGF	
CC1=C(C=O)C(C)(C)C[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1	14511416	WMHJCSAICLADIN-ZSBHFABASA-N	330.377	-0.493	50	1	EBGF	in-vitro
Nc1nc2c(ncn2C[C@H](CCl)OCP(=O)(O)O)c(=O)[nH]1	26643826	ORQJLQMPGWPWEP-YFKPBYRVSA-N	337.660	-0.539	50	1	EBGF	
Cc1cc(N2C[C@@H](C(=O)NN)CC2=O)cc(C)c1S(N)(=O)=O	1857550621	ZXIVZPANALWVLV-VIFPVBQESA-N	326.378	-0.706	50	1	EBGF	
CCn1c(O)c(C(C)=NNC(=O)C(=O)NN)c(=O)c2ccccc21	2356843911	NQRZSZLVRGFBGG-UHFFFAOYSA-N	331.332	-0.443	50	1	EBGF	
Nc1ccn([C@@H]2O[C@@](CO)(CBr)[C@@H](O)[C@H]2F)c(=O)n1	147015470	IMKGLUVHCDLKLZ-IBCQBUCCSA-N	338.133	-0.821	50	1	EBGF	
C[C@H]1S(=O)(=O)C[C@@H](NC(=O)N(CCCl)N=O)CS1(=O)=O	103008018	YXUZPTFACYZZBL-LJGSYFOKSA-N	347.802	-0.524	50	1	EBGF	
CC(C)C[C@@H](N)C(=O)NCCC[C@@H](N)CC(=O)NN(C)CC(=O)O	2356746955	CUIIFNMNNXVIHA-VXGBXAGGSA-N	345.444	-0.979	50	1	EBGF	
COc1ccc(S(=O)(=O)NNC(=O)[C@@H](N)Cc2c[nH]cn2)cc1	40938811	WXJYIZONQFMFRB-LBPRGKRZSA-N	339.377	-0.702	50	1	EBGF	
Cn1c(=O)c2c(nc(NCCCCl)n2CC(=O)O)n(C)c1=O	1858470	UYKSMAVZJPYDBE-UHFFFAOYSA-N	329.744	-0.441	50	1	EBGF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CSCCCl)[C@@H](O)[C@H]1O	49019605	FVGIUFRYMWAPRK-PPSWKLDYSA-N	345.812	0.000	50	1	EBGF	
C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCCCCCCl	29564762	MBWRJKAQNDQHJF-MNOVXSKESA-N	334.848	-0.001	50	1	EBGF	
N[C@@H](CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)c1ccccc1	1857559370	QTVZUHNNXKFZTE-DZKIICNBSA-N	335.213	-0.347	50	1	EBGF	
CO[C@H](CNC(=O)N(CCCl)N=O)n1cc(F)c(=O)[nH]c1=O	29215193	POHNZEBPBSWGGO-SSDOTTSWSA-N	337.695	-0.248	50	1	EBGF	
Cc1cc(O)c2c3c1=C1O[C@@H](C)C(C)(C)[C@]1(O)C(=O)C=3C(=O)OC2=O	2356838499	MALPURJFNKAUEM-VIIUKITBSA-N	344.319	-0.585	50	1	EBGF	
C[C@@H]1O[C@H](O[C@@H]2OC=C(C=O)[C@@]3(O)CC[C@H](C)[C@@H]23)[C@H](O)[C@H](O)[C@@H]1O	5618855	QEPMZEDPTMKURV-JAHMCEJASA-N	344.360	-0.953	50	1	EBGF	
O=C(N/N=C/C1=CC(=O)C(=O)CC1)N/N=C/C1=CC(=O)C(=O)CC1	169688980	QOLJYQJVLNEGJS-GDWCLCACSA-N	330.300	-0.026	50	1	EBGF	
O=C1N[C@H]([C@@H]2CC[C@@H](Cl)CN2)C(=O)N[C@H]1[C@@H]1CC[C@@H](Cl)CN1	83921848	GVATXFBCMPDLPO-IXJGYNTHSA-N	349.262	-0.312	50	1	EBGF	in-vitro
OB(O)c1cccc(NCc2ccc3sc(B(O)O)cc3c2)c1	170095927	DDMLJZBFSFVMIE-UHFFFAOYSA-N	326.979	-0.127	50	1	EBGF	
O=C(NCCCN1CCOCC1)C(=O)NN/C=C1\C=CC=CC1=O	13122731	DOTDQRVXGGIMAJ-OUKQBFOZSA-N	334.376	-0.975	50	3	EBGF	
CC(=O)OCC1=CC(=O)[C@]2([C@@H](C=C(C)C=O)OC(C)=O)O[C@H]2C1=O	2356529464	HSTGWHJVZDXYFE-VNQPRFMTSA-N	336.296	-0.158	50	1	EBGF	
C=CCNC(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O	27886109	KFZTYOURXCBSID-UHFFFAOYSA-N	333.819	-0.441	50	1	EBGF	
CO[C@H](CNC(=O)N(CCCl)N=O)n1c(=O)[nH]cc(F)c1=O	29212934	HRCMBQXJXXVUMU-SSDOTTSWSA-N	337.695	-0.248	50	1	EBGF	
COCCOCCOCCOC(=O)CN1C(=O)[C@@]2(C)C=C[C@H]1OO2	103254314	OZCVTSDLLZVASO-IUODEOHRSA-N	345.348	-0.346	50	1	EBGF	
CO[C@@H](CNC(=O)N(CCCl)N=O)n1c(=O)[nH]cc(F)c1=O	29212929	HRCMBQXJXXVUMU-ZETCQYMHSA-N	337.695	-0.248	50	1	EBGF	
[N-]=[N+]=N[C@H](CCl)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	6524043	UCPSBDUPEGUDEU-BZNPZCIMSA-N	331.716	-0.233	50	1	EBGF	
Cc1cn([C@H]2C[C@H](O)[C@H](CN(C)C(=O)CCl)O2)c(=O)[nH]c1=O	25999117	LDDLEUZICWQETC-ATZCPNFKSA-N	331.756	-0.809	50	1	EBGF	
CCN(N=O)C(=O)NC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O	40457035	PJEWDXMCKIBIPI-KXUCPTDWSA-N	341.324	-0.794	50	1	EBGF	
O=C(C=Cc1ccc(O)cc1)OC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1	2356625432	MQKDALZYJLGMDP-LGTQLRDQSA-N	338.312	-0.917	50	1	EBGF	
N[C@@H](Cc1c[nH]cn1)C(=O)NNS(=O)(=O)c1ccc(F)cc1	40380621	MZUBSADFQZRDKW-NSHDSACASA-N	327.341	-0.572	50	1	EBGF	
CN(N(C(=O)N(CCCl)N=O)S(C)(=O)=O)S(C)(=O)=O	95589412	JEGJPAYHTATWFY-UHFFFAOYSA-N	336.779	-0.603	50	1	EBGF	
C[C@@H]1O[C@H](O[C@@H]2OC=C(C=O)[C@@]3(O)CC[C@H](C)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O	254224496	QEPMZEDPTMKURV-ZGFXFSTMSA-N	344.360	-0.953	50	1	EBGF	
Cc1c(NC(=O)CC(=O)C(=O)NN)c(=O)n(-c2ccccc2)n1C	101984654	ROTNTGAVBQAAJJ-UHFFFAOYSA-N	331.332	-0.628	50	1	EBGF	
CC(=CC=O)CCC=C(C)C(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356451083	SKLSHFGTAZCMHL-AQRJEWBLSA-N	344.360	-0.799	50	1	EBGF	
CN1C(=O)[C@@]23CC4=CC=C(F)[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3	2356836938	LFHLLZLSUNSTIL-WTTBSCSTSA-N	344.389	-0.007	50	1	EBGF	
COc1ccccc1COC(=O)CN(C)NC(=O)C[C@@H](N)CCN	473133381	ZCEHEXVIAWFHRV-ZDUSSCGKSA-N	338.408	-0.232	50	1	EBGF	
CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1	12496608	WMHJCSAICLADIN-MVVLZTAMSA-N	330.377	-0.493	50	1	EBGF	endogenous,in-man
CN1C(=O)NC(=O)[C@H](C(=O)NNC(=O)Nc2ccc(F)cc2)C1=O	1772585043	RMJYFFKTCUITSJ-MRVPVSSYSA-N	337.267	-0.697	50	1	EBGF	
C[C@@H]1O[C@H](O[C@@H]2OC=C(C=O)[C@@]3(O)CC[C@H](C)[C@@H]23)[C@H](O)[C@@H](O)[C@H]1O	254224495	QEPMZEDPTMKURV-QZWWDVQZSA-N	344.360	-0.953	50	1	EBGF	
O=C(Cc1n[nH]c(=O)[nH]c1=O)NN/C=C1\C(=O)C=Cc2ccccc21	13119011	ODJIWIKOKUGVIX-FLIBITNWSA-N	339.311	-0.742	50	3	EBGF	
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2Cl)cc1Br	29325905	PPXUQXLEOOYXNC-BYPJNBLXSA-N	340.561	-0.554	50	1	EBGF	
O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N1CC(=O)OC(=O)C1	73241772	NSQGXKOADTYGJA-NXEZZACHSA-N	328.321	-0.846	50	1	EBGF	
O=C(C=Cc1ccc(O)cc1)OC(=O)C1(O)C[C@H](O)C(O)[C@@H](O)C1	2356625430	MQKDALZYJLGMDP-AVHCAHFISA-N	338.312	-0.917	50	1	EBGF	
CCNC(=S)N[C@@H]1C(C#N)=C2CCCN2[C@]1(O)N1CCOCC1	103221239	ZTKFXHWDUHBYOH-UKRRQHHQSA-N	337.449	-0.296	50	1	EBGF	
O=C(CNC(=O)c1ccco1)NN/C=C1/C=CC(=O)C([N+](=O)[O-])=C1	15973856	NBGDIXDMFLYSAM-CLFYSBASSA-N	332.272	-0.186	50	3	EBGF	
N[C@@H](CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1Br)C(=O)O	45348506	BHDZFVPHTQMPHF-OEQWSMLSSA-N	330.200	-0.637	50	1	EBGF	
C[C@@H]1N[C@H](C(=O)NNC(=O)[C@@H](N)CO)Cc2c1[nH]c1ccccc21	72108474	PCHYZOATYGGINW-QWRKXWFKSA-N	331.376	-0.790	50	1	EBGF	
CCC(=O)C1=C(COC(C)=O)CS(=O)(=O)[C@H]2[C@@H](Cl)C(=O)N12	13887614	WGAJEQINWUJXSX-CABZTGNLSA-N	335.765	-0.013	50	1	EBGF	
CO/N=C(\C#N)C(=O)NC(=O)NNS(=O)(=O)c1ccccc1	103180319	JCDMCVGJBZNSTP-OQLLNIDSSA-N	325.306	-0.768	50	1	EBGF	
C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)c1cccc(C(=O)NO)c1	95808780	TUAVPOIZYGWENH-JRODLJFFSA-N	325.321	-0.986	50	1	EBGF	
O=C1NC(=O)C(C(=O)NNC(=O)Nc2ccc(Cl)cc2)C(=O)N1	1772657252	LQGCQHRQHYLVOY-UHFFFAOYSA-N	339.695	-0.525	50	1	EBGF	
CCNC(=S)N[C@H]1C(C#N)=C2CCCN2[C@@]1(O)N1CCOCC1	169306989	ZTKFXHWDUHBYOH-ZFWWWQNUSA-N	337.449	-0.296	50	1	EBGF	
CN1C(=O)C(C(=O)NNC(=O)Nc2cccc(O)c2)C(=O)N(C)C1=O	1772579749	GLMOJJNVMXMPJC-UHFFFAOYSA-N	349.303	-0.789	50	1	EBGF	
C=C(CC/C=C(\C)C=O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	238767056	BXKZTMVDWUTWNG-ITUGUREQSA-N	330.377	-0.325	50	1	EBGF	
N#CC1=C2CCCN2[C@@](O)(N2CCOCC2)[C@H]1NC(=O)CCl	103210920	SXLAMXLRNCGOIP-KBPBESRZSA-N	326.784	-0.425	50	1	EBGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CSCCCl)[C@@H](O)[C@@H]1O	26575855	FVGIUFRYMWAPRK-UKHPNBTGSA-N	345.812	0.000	50	1	EBGF	
CN1C(=O)[C@@]23CC4=CC=C(F)[C@H](O)[C@@H]4N2C(=O)[C@@]1(CO)SS3	2356836935	LFHLLZLSUNSTIL-FIDNZITISA-N	344.389	-0.007	50	1	EBGF	
O=C(C=Cc1ccc(O)cc1)OC(=O)[C@@]1(O)C[C@H](O)[C@@H](O)[C@H](O)C1	2356625431	MQKDALZYJLGMDP-KPVDHRAQSA-N	338.312	-0.917	50	1	EBGF	
COc1cc(C=CC=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356468065	PJFKUPRDDXTASO-DGADGQDISA-N	340.328	-0.914	50	1	EBGF	
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl	26376212	JDMFTWAPUFJSGW-QWRGUYRKSA-N	345.831	-0.656	50	1	EBGF	
Cc1cc(O)c2c3c1=C1O[C@H](C)C(C)(C)[C@]1(O)C(=O)C=3C(=O)OC2=O	2356838497	MALPURJFNKAUEM-MDTSDYNXSA-N	344.319	-0.585	50	1	EBGF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CCBr	16052726	ARAPHVJYXVDNPN-DJLDLDEBSA-N	335.154	-0.885	50	1	EBGF	
Cc1nn(C)c(C)c1CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1	1857618147	LCHYEVNQDRCAJX-WFASDCNBSA-N	338.217	-0.496	50	1	EBGF	
Cc1cc(N2C[C@H](C(=O)NN)CC2=O)cc(C)c1S(N)(=O)=O	1857550620	ZXIVZPANALWVLV-SECBINFHSA-N	326.378	-0.706	50	1	EBGF	
COc1ccc(COC(=O)CN(C)NC(=O)C[C@@H](N)CCN)cc1	473127221	APJIHKJJPXOBPP-ZDUSSCGKSA-N	338.408	-0.232	50	1	EBGF	
N[C@@H](Cc1c[nH]cn1)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1	40405383	MQNYKBYFVKFXOB-NSHDSACASA-N	343.796	-0.057	50	1	EBGF	
Cc1cc(S(N)(=O)=O)c(S(=O)(=O)CC(=O)NN)cc1Cl	34799859	UQAWWVCJRQMWLB-UHFFFAOYSA-N	341.798	-0.941	50	1	EBGF	
N#CC1=C2CCCN2[C@@](O)(N2CCOCC2)[C@@H]1NC(=O)CCl	103210923	SXLAMXLRNCGOIP-KGLIPLIRSA-N	326.784	-0.425	50	1	EBGF	
Cc1cn([C@@H]2C[C@@H](O)[C@H](CN(C)C(=O)CCl)O2)c(=O)[nH]c1=O	40368712	LDDLEUZICWQETC-YWVKMMECSA-N	331.756	-0.809	50	1	EBGF