smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc(C(=O)OC/C(C#N)=C/CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	1615671707	UWNLOPFIHDWHDR-JCSYOQIKSA-N	425.390	-1.176	50	10	IAGE	
O=C(NNC(=O)[C@H]1CCN1C1CCOCC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	1471976839	ZCINVWXPIBAOES-DZGCQCFKSA-N	441.510	-1.447	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)N[C@@H]1CCOC[C@H]1NC(=O)OCc1ccccc1	2282735810	HAXKOOJZSXBRBE-CHWSQXEVSA-N	439.259	-2.143	50	10	IAGE	
CC(C)(C)OC(=O)N1CC(N2C[C@H](NC(=O)NNC(=O)[C@H]3COCCO3)CC2=O)C1	1256125979	WJBAWRZLGPUSIO-DGCLKSJQSA-N	427.458	-1.048	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)c2cccc(C[S@](C)=O)c2)n(C)c1=O	1116288181	AWOQLSHIQSLDRY-PMERELPUSA-N	432.462	-1.227	50	10	IAGE	
COc1ccc(C(=O)NNC(=O)[C@@H]2COCCO2)cc1S(=O)(=O)N1CCOCC1	744652683	MLAKOGQGCQGGOZ-AWEZNQCLSA-N	429.451	-1.108	50	10	IAGE	
NC(=O)[C@@H]1C[C@@H](NC(=O)C(F)(F)F)CN(c2ncc(Br)cc2B(O)O)C1	2240334080	REKIUBCFYNRDSR-HTRCEHHLSA-N	438.997	-1.117	50	10	IAGE	
O=C(NN[C@H]1CCS(=O)(=O)C1)c1ccc(C(=O)NN[C@@H]2CCS(=O)(=O)C2)cc1	16669754	MQGFQXNLIPJXSD-OKILXGFUSA-N	430.508	-1.470	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)N[C@@]1(C)CCCN(C(=O)OCc2ccccc2)C1	2282718914	DUWVQDXAJHCSSU-KRWDZBQOSA-N	437.287	-1.036	50	10	IAGE	
O=C1NC[C@@H](Cn2cc(C(=O)N3CCN(S(=O)(=O)CBr)CC3)nn2)O1	1632909445	MLZKYTDBAWVJPO-VIFPVBQESA-N	437.276	-1.174	50	10	IAGE	
O=C(CN1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1)NNC(=O)c1cccs1	1652757998	XUAZMJWZKKDIDC-ZDUSSCGKSA-N	443.551	-1.570	50	10	IAGE	
Cn1cc(B(O)O)c(S(=O)(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)n1	2282371782	OUJOXQXJBAHEKB-LSDHHAIUSA-N	438.271	-1.538	50	10	IAGE	
[C-]#[N+]/C(C(=O)O)=C(/C)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C/C(C)=C(\[N+]#[C-])C(=O)O	2058696727	WJRLNPFPCYGAHO-OQQBSJNESA-N	428.394	-1.512	50	10	IAGE	
C[C@@H]1CN(S(=O)(=O)c2c(B(O)O)nnn2C)C[C@@H](C)N1C(=O)OCc1ccccc1	2282730976	KKIJMVJIUUWFKC-CHWSQXEVSA-N	437.287	-1.085	50	10	IAGE	
Cc1ccc(C(=O)NNC(=O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1	913053327	HUISLLJECKECEL-UHFFFAOYSA-N	425.511	-1.049	50	10	IAGE	
Cc1nc(S(=O)(=O)NCCC(=O)NNC(=O)[C@H]2CCN2C2CCOCC2)cn1C	1596924004	ZSKHPUYPOIMJJU-CQSZACIVSA-N	428.515	-1.202	50	10	IAGE	
O=C(O)CN(CC(=O)O)C[C@@H](CNC(=O)CBr)N(CC(=O)O)CC(=O)O	22052974	HLJFKCWZHVDXIU-MRVPVSSYSA-N	442.219	-2.192	50	10	IAGE	
Cn1ncc(C(=O)NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C(F)(F)F	1324008480	DJYSQDQXIIHIJA-UHFFFAOYSA-N	428.331	-1.353	50	10	IAGE	
C[C@@H](C[S@@](C)(=O)=NS(=O)(=O)c1c(B(O)O)nnn1C)NC(=O)OC(C)(C)C	2282097433	FPWMICHXZOXUEY-DGXCBMPPSA-N	425.298	-1.805	50	10	IAGE	
C[C@H](C[S@](C)(=O)=NS(=O)(=O)c1c(B(O)O)nnn1C)NC(=O)OC(C)(C)C	2282097432	FPWMICHXZOXUEY-BNKHSPDUSA-N	425.298	-1.805	50	10	IAGE	
COc1ccc(CC(=O)NNC(=O)[C@@H]2COCCO2)cc1S(=O)(=O)N1CCOCC1	744643556	DAZNFDLBWXSCJU-HNNXBMFYSA-N	443.478	-1.179	50	10	IAGE	
CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c1	25953692	QBFYSLPAAHLFBQ-CMDGGOBGSA-N	435.462	-1.191	50	10	IAGE	
O=C(CN1CCN(C(=O)c2cc(B(O)O)ccc2F)CC1)N[C@H]1CCS(=O)(=O)C1	1565966030	VPSFHAUWNAHENU-ZDUSSCGKSA-N	427.263	-2.433	50	10	IAGE	
CCS(=O)(=O)N[C@H](C)C(=O)NNC(=O)CN1CCN(C(=O)c2ccccc2)CC1	1635501206	YFTZHFQFHMYXIS-CQSZACIVSA-N	425.511	-1.080	50	10	IAGE	
CN1CCN(S(=O)(=O)c2ccccc2CNC(=O)NNC(=O)[C@H]2COCCO2)CC1	745828198	ANWHBZOLQDIUKY-OAHLLOKOSA-N	441.510	-1.132	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)c2cccc(C3OCCO3)c2)n(C)c1=O	764751668	DVPXUASDZALURH-UHFFFAOYSA-N	428.405	-1.060	50	10	IAGE	
Cn1cc(/C=C(/C#N)C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cn1	1596759034	UTHPBBLCKWTWFA-OWTLUSIOSA-N	427.508	-1.012	50	10	IAGE	
Cc1csc(CC(=O)NNC(=O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)n1	913053423	RCSUUIOTQGRFSZ-UHFFFAOYSA-N	446.555	-1.664	50	10	IAGE	
Cn1nc(B(O)O)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)n1	2247893321	PYRYJFGWRXTGHY-UHFFFAOYSA-N	442.282	-1.357	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@H]3NC(=O)O[C@H]3C)CC2)cc1	1294588032	XAGCMCQDZVGRIC-BBRMVZONSA-N	439.494	-1.054	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)N[C@H]1CCOC[C@@H]1NC(=O)OCc1ccccc1	2282735813	HAXKOOJZSXBRBE-STQMWFEESA-N	439.259	-2.143	50	10	IAGE	
CC(C)(C)OC(=O)N1CC(N2C[C@H](NC(=O)NNC(=O)[C@@H]3COCCO3)CC2=O)C1	1256125981	WJBAWRZLGPUSIO-YPMHNXCESA-N	427.458	-1.048	50	10	IAGE	
O=C(NNC(=O)[C@H]1CCS(=O)(=O)C1)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F	1440704556	ORWYABCNGCJHLK-YDHLFZDLSA-N	427.454	-1.088	50	10	IAGE	
O=C(O)[C@@H]1O[C@@H](OCC(CO)(CBr)CBr)[C@@H](O)[C@H](O)[C@@H]1O	72400286	JQFPAHSMEUXVKF-WASRKXDBSA-N	438.065	-1.336	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)[C@@H]2CCCN2CC(F)(F)F)n(C)c1=O	812533510	BYYFZRZUWGDXNA-VIFPVBQESA-N	431.375	-1.392	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)NC[C@H]1CN(C(=O)OCc2ccccc2)CCO1	2282741056	JEGNCCZQEZHDMU-ZDUSSCGKSA-N	439.259	-2.189	50	10	IAGE	
COC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC)O[C@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@H]1OO	1848434783	WTWUTVCYCLQSNG-IVJPPKSXSA-N	428.431	-1.629	50	10	IAGE	
O=C(NC[C@@]12COCCN1C(=O)COC2)NNC(=O)C1CCN(c2ncccn2)CC1	1479133209	WTCYJOALKQAHEZ-IBGZPJMESA-N	433.469	-1.349	50	10	IAGE	
N[C@H](CCC(=O)N[C@H](CSSC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	36533582	BNRXZEPOHPEEAS-GJMOJQLCSA-N	426.473	-2.343	50	10	IAGE	biogenic,in-vitro
CC(C)(C)OC(=O)NC(CO)(CO)CNS(=O)(=O)Cc1ncsc1B(O)O	2286178759	LDIVWVIKBXWCPF-UHFFFAOYSA-N	425.294	-2.510	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)NC[C@@H]1CN(C(=O)OCc2ccccc2)CCO1	2282741055	JEGNCCZQEZHDMU-CYBMUJFWSA-N	439.259	-2.189	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)C3CS(=O)(=O)C3)CC2)cc1	1622153797	UGNJFUJWGKIOLB-UHFFFAOYSA-N	444.535	-1.507	50	10	IAGE	
CN(C)S(=O)(=O)NCCNC(=O)NNC(=O)CCN1CCN(c2ccccc2)CC1	1672944033	WRHSFLYVLJXYDL-UHFFFAOYSA-N	441.558	-1.075	50	10	IAGE	
NC(=O)c1ncn(CC(=O)NNC(=O)CN2CCN(Cc3ccccc3Cl)CC2)n1	1635520485	NQOXDCKHRNGOGZ-UHFFFAOYSA-N	434.888	-1.004	50	10	IAGE	
C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N=c1nc(B(O)O)[nH]s1	2047625478	RMWUJVDBQUOWDS-AWEZNQCLSA-N	428.232	-1.594	50	10	IAGE	
O=C(CN1CCN(C(=O)c2cc(B(O)O)ccc2F)CC1)N[C@@H]1CCS(=O)(=O)C1	1565966029	VPSFHAUWNAHENU-CYBMUJFWSA-N	427.263	-2.433	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNS(=O)(=O)c2ccc(F)c(F)c2F)n(C)c1=O	765122365	FTEAFNHGLAAWAC-UHFFFAOYSA-N	446.367	-1.139	50	10	IAGE	
C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3cc(B(O)O)ccc3F)CC2)C[C@@H](C)O1	1141586293	ADRYIUGLZZZPRB-CHWSQXEVSA-N	429.279	-1.383	50	10	IAGE	
CC(C)(C)OC(=O)N1CC(N2C[C@@H](NC(=O)NNC(=O)[C@@H]3COCCO3)CC2=O)C1	1256125976	WJBAWRZLGPUSIO-AAEUAGOBSA-N	427.458	-1.048	50	10	IAGE	
O=C(CI)NCCS(=O)(=O)CCC(=O)ON1C(=O)CCC1=O	2060423330	PAGGNWIRULZPFP-UHFFFAOYSA-N	446.219	-1.050	50	10	IAGE	
COCCOc1cccc(C(=O)NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1	765729776	GIDPRJCYOHJBMO-UHFFFAOYSA-N	430.421	-1.080	50	10	IAGE	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NNC(=O)[C@H]1COCCO1	745310661	JZQYWYYMKIXJIY-OAHLLOKOSA-N	428.467	-1.047	50	10	IAGE	
CN(C)S(=O)(=O)N1CC(NC(=O)NNC(=O)c2csc(N3CCOCC3)n2)C1	1683137768	JMGCLCRTXVVZNK-UHFFFAOYSA-N	433.516	-1.586	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@]3(O)CCOC3)CC2)cc1	1137299450	SBLPGHOVWKLALX-SFHVURJKSA-N	426.495	-1.400	50	10	IAGE	
Cc1ccc(CN2CCN(CC(=O)NNC(=O)[C@@H]3CS(=O)(=O)CC(=O)N3)CC2)cc1	1635504690	DCGJRTZUUSHTBD-INIZCTEOSA-N	437.522	-1.827	50	10	IAGE	
CCS(=O)(=O)NCCc1ccc(S(=O)(=O)NNC(=O)[C@H]2COCCO2)s1	773230812	LROUTNBKDZGVBN-LLVKDONJSA-N	427.526	-1.045	50	10	IAGE	
CS(=O)(=O)CC1(C(=O)NNC(=O)CN2CCN(C(=O)c3ccccc3)CC2)COC1	1294587883	QNLVGFPAEFZUGI-UHFFFAOYSA-N	438.506	-1.347	50	10	IAGE	
CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)NNC(=O)N2CCN(C)CC2)s1	1448423997	ZEGVTLLKSXXKKM-UHFFFAOYSA-N	432.528	-1.349	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)C[C@H]3CCNC3=O)CC2)cc1	1294588046	XJWFGPMJKYAPJO-OAHLLOKOSA-N	437.522	-1.025	50	10	IAGE	
CN1C[C@@H](C(=O)NNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)NC1=O	1463716485	RLDYJBOCRHMEPT-HNNXBMFYSA-N	439.494	-1.189	50	10	IAGE	
COC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@@H](O)[C@@H](OC)[C@@H]1OO	102213630	WTWUTVCYCLQSNG-ZDXQGFALSA-N	428.431	-1.629	50	10	IAGE	
Cn1nc(B(O)O)cc1S(=O)(=O)N[C@@H]1CCOC[C@H]1NC(=O)OCc1ccccc1	2282711683	GBGNOBAUKWVMOB-ZIAGYGMSSA-N	438.271	-1.538	50	10	IAGE	
Cn1cc(Br)cc1C(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	16269793	AHBOIPAZQSTNBN-UHFFFAOYSA-N	438.242	-1.004	50	10	IAGE	
CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N1CCN(S(=O)(=O)CBr)CC1	1137882194	NIQGVWOOJMNYCF-GFCCVEGCSA-N	439.332	-1.060	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNS(=O)(=O)c2cc(F)c(F)c(F)c2)n(C)c1=O	765122180	DCSCTGGYSDEAGK-UHFFFAOYSA-N	446.367	-1.139	50	10	IAGE	
CC(C)(C)OC(=O)N1CCS(=O)(=O)CCN1S(=O)(=O)c1ccc(B(O)O)s1	2282707694	BUJILLLFOSHTFG-UHFFFAOYSA-N	440.330	-1.001	50	10	IAGE	
O=C(NNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F)[C@@H]1CCS(=O)(=O)C1	1440704553	ORWYABCNGCJHLK-NFAWXSAZSA-N	427.454	-1.088	50	10	IAGE	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)[C@@H]3COCCO3)cc2)CC1	744645867	BKUJFHLWGFUUGA-INIZCTEOSA-N	440.478	-1.284	50	10	IAGE	
C[C@H]1CN(S(=O)(=O)c2c(B(O)O)nnn2C)C[C@H](C)N1C(=O)OCc1ccccc1	2282730977	KKIJMVJIUUWFKC-STQMWFEESA-N	437.287	-1.085	50	10	IAGE	
Cn1nc(B(O)O)cc1S(=O)(=O)N[C@H]1CCOC[C@H]1NC(=O)OCc1ccccc1	2282711682	GBGNOBAUKWVMOB-UONOGXRCSA-N	438.271	-1.538	50	10	IAGE	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NC(=S)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl	12175604	ALZUSSLEGJWAGJ-JXUBOQSCSA-N	433.961	-1.233	50	10	IAGE	
C[C@H](C[S@@](C)(=O)=NS(=O)(=O)c1c(B(O)O)nnn1C)NC(=O)OC(C)(C)C	2282097434	FPWMICHXZOXUEY-MSDCIOCKSA-N	425.298	-1.805	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@]3(C)CCNC3=O)CC2)cc1	1630996692	QCYFGKWIMPAHMY-LJQANCHMSA-N	437.522	-1.025	50	10	IAGE	
CC(C)(C)OC(=O)N1CC(NS(=O)(=O)c2cc(Cl)c(B(O)O)s2)(C(N)=O)C1	2282364577	WRUZBIMPZKCODQ-UHFFFAOYSA-N	439.708	-1.166	50	10	IAGE	
CS(=O)(=O)CC(=O)NNC(=O)CNS(=O)(=O)c1cccc(Br)c1	1634355535	NZGPHJHCJGNTDL-UHFFFAOYSA-N	428.286	-1.081	50	10	IAGE	
CN(C)S(=O)(=O)CCC(=O)NNC(=O)CN1CCN(C(=O)c2ccccc2)CC1	1635500675	MWWUPNFUDNBNKG-UHFFFAOYSA-N	425.511	-1.127	50	10	IAGE	
O=C(CN1CCCC1=O)NNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1	1642898306	ZQRCNBNSDCOXLH-OCCSQVGLSA-N	428.442	-1.281	50	10	IAGE	
COc1ccc(/C=C(\C#N)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)cc1	1866126753	LYBJHHRLXQDITB-AWNIVKPZSA-N	431.405	-1.848	50	10	IAGE	
Cn1nc(B(O)O)cc1S(=O)(=O)NC[C@H]1CN(C(=O)OCc2ccccc2)CCO1	2282706691	PDHQLRJCGZRNLC-AWEZNQCLSA-N	438.271	-1.584	50	10	IAGE	
CN(C)S(=O)(=O)N1CC(NC(=O)NNC(=O)C2CCN(c3ncccn3)CC2)C1	1253793770	ZXOXXOYKBIPMAP-UHFFFAOYSA-N	426.503	-1.486	50	10	IAGE	
N#CC(=Cc1ccc(Cl)cc1)C(=O)N(CC(=O)NCC(=O)O)C(=O)CNC(=O)CN	2324494946	DNEJPVKHPUSOOE-UHFFFAOYSA-N	435.824	-1.122	50	10	IAGE	
CN1CCN(C(=O)NNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)CC1	1467484762	CXCAYFMNYUAUDT-HIFRSBDPSA-N	429.474	-1.062	50	10	IAGE	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=S)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl	12175602	ALZUSSLEGJWAGJ-QCLAVDOMSA-N	433.961	-1.233	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@@H](O)C(C)(C)O)CC2)cc1	1566278656	MLGBSJNKLVIFOK-MRXNPFEDSA-N	428.511	-1.419	50	10	IAGE	
N[C@H](CCC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	59113388	BNRXZEPOHPEEAS-CSMHCCOUSA-N	426.473	-2.343	50	10	IAGE	biogenic,in-vitro
O=C(CN1CCN(S(=O)(=O)N2CCOCC2)CC1)NNC(=O)c1ccc(F)cc1	913053439	SUFDIGMMTUFQJJ-UHFFFAOYSA-N	429.474	-1.219	50	10	IAGE	
CN1CCN(S(=O)(=O)c2ccc(NNC(=O)CNS(=O)(=O)N(C)C)cc2)CC1	1466200777	NFWFMZJRVNWKHV-UHFFFAOYSA-N	434.544	-1.538	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)c2cccc(C[S@@](C)=O)c2)n(C)c1=O	1116288182	AWOQLSHIQSLDRY-SSEXGKCCSA-N	432.462	-1.227	50	10	IAGE	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)[C@@H]1COCCO1	744653572	YPQOHIOYMCRDAO-HNNXBMFYSA-N	429.451	-1.108	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)[C@@H]2CCCN2Cc2ccccn2)n(C)c1=O	766638428	GLEFGTNCRBJTHC-AWEZNQCLSA-N	440.464	-1.359	50	10	IAGE	
O=C1COc2ccc(S(=O)(=O)N3CCN(C(=O)c4cccc(B(O)O)c4)CC3)cc2N1	1293382224	PEJCYXSRNXXIHT-UHFFFAOYSA-N	445.262	-1.156	50	10	IAGE	
CN1CCN(S(=O)(=O)c2cccnc2NNC(=O)CN2CCCCS2(=O)=O)CC1	1648592922	VBJVYKIVRZMHDQ-UHFFFAOYSA-N	446.555	-1.114	50	10	IAGE	
CN1CCN(S(=O)(=O)c2ccc(NNC(=O)NC[C@H]3COCCN3C)nc2)CC1	1684697352	JHQJHABQODDYGU-AWEZNQCLSA-N	427.531	-1.026	50	10	IAGE	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=S)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl	12175607	ALZUSSLEGJWAGJ-SGIHWFKDSA-N	433.961	-1.233	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)NC1CC2(C1)C[C@@H]2NC(=O)OCc1ccccc1	2282380686	MUSQGQHLQFFLLS-JZLYGMAVSA-N	435.271	-1.379	50	10	IAGE	
C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)NNC(=O)[C@@H]3COCCO3)CC2)C[C@@H](C)O1	746001189	DBQAKCJROAXXLV-MCIONIFRSA-N	435.503	-1.886	50	10	IAGE	
Cn1cc(/C=C(\C#N)C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cn1	1596759035	UTHPBBLCKWTWFA-UJMHRVFCSA-N	427.508	-1.012	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@H]3CCCNC3=O)CC2)cc1	1445552195	PENODXCWFLXDOS-INIZCTEOSA-N	437.522	-1.025	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)CN3CCOCC3)CC2)cc1	1566278789	RMMQXBDRKSHSNZ-UHFFFAOYSA-N	439.538	-1.219	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNS(=O)(=O)c2ccc3c(c2)CCC3)n(C)c1=O	765122397	GJIWHFVDLSRHKD-UHFFFAOYSA-N	432.462	-1.068	50	10	IAGE	
COCCOc1ccc(C(=O)NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	765729853	HZTKCMYVCGYWTM-UHFFFAOYSA-N	430.421	-1.080	50	10	IAGE	
O=C(CN1CCN(C(=O)c2ccccc2)CC1)NNC(=O)c1cc(B(O)O)ccc1F	1545424113	MMDXSXMEWZBLEE-UHFFFAOYSA-N	428.229	-1.276	50	10	IAGE	
O=C1COc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(B(O)O)cc4)CC3)cc2N1	1617272355	BVBKJVWEESVOGB-UHFFFAOYSA-N	445.262	-1.156	50	10	IAGE	
O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1cc(B(O)O)ccc1F	1136244719	NIOMPXMGJYADJG-UHFFFAOYSA-N	436.274	-1.218	50	10	IAGE	
COc1ccc(C=C(C#N)C(=O)N(CC(=O)NCC(=O)O)C(=O)CNC(=O)CN)cc1	2324474638	BCTBGPPHAGTUBI-UHFFFAOYSA-N	431.405	-1.767	50	10	IAGE	
N#C/C(=C\c1ccc(Cl)cc1)C(=O)N(CC(=O)NCC(=O)O)C(=O)CNC(=O)CN	1866367532	DNEJPVKHPUSOOE-LFYBBSHMSA-N	435.824	-1.122	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@@H]3CCCNC3=O)CC2)cc1	1445552238	PENODXCWFLXDOS-MRXNPFEDSA-N	437.522	-1.025	50	10	IAGE	
COc1ccc(C=C(C#N)C(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)CN)cc1	2324474798	ZBJCBNGZQMQULE-UHFFFAOYSA-N	431.405	-1.767	50	10	IAGE	
O=C(O)[C@H]1O[C@@H](OCC(CO)(CBr)CBr)[C@H](O)[C@H](O)[C@@H]1O	616589613	JQFPAHSMEUXVKF-IPOBJWQNSA-N	438.065	-1.336	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)C[C@@H]3CCNC3=O)CC2)cc1	1294588045	XJWFGPMJKYAPJO-HNNXBMFYSA-N	437.522	-1.025	50	10	IAGE	
Cn1nc(B(O)O)cc1S(=O)(=O)NC[C@@H]1CN(C(=O)OCc2ccccc2)CCO1	2282706692	PDHQLRJCGZRNLC-CQSZACIVSA-N	438.271	-1.584	50	10	IAGE	
N#Cc1ccc(C(=O)NNC(=O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1	744386222	HEWYEXFZXINBAT-UHFFFAOYSA-N	436.494	-1.486	50	10	IAGE	
N#CC(=Cc1ccc(Cl)cc1)C(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)CN	2324494925	AVJILDDQZGBXAT-UHFFFAOYSA-N	435.824	-1.122	50	10	IAGE	
O=C(NCCN1CCOCC1)NNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	1857990833	ALASUYPCEZTEOW-UHFFFAOYSA-N	441.510	-1.016	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)N1CCC[C@H](CNC(=O)OCc2ccccc2)C1	2282091401	GGUXFXSJNVFBPV-CQSZACIVSA-N	437.287	-1.178	50	10	IAGE	
Cn1cc(B(O)O)c(S(=O)(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)n1	2282371780	OUJOXQXJBAHEKB-GJZGRUSLSA-N	438.271	-1.538	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)[C@H]2CCCN2CC(F)(F)F)n(C)c1=O	812533505	BYYFZRZUWGDXNA-SECBINFHSA-N	431.375	-1.392	50	10	IAGE	
CCS(=O)(=O)N(C)CC(=O)NNc1ncccc1S(=O)(=O)N1CCN(C)CC1	1160865775	XXPHBWMVBTWPBV-UHFFFAOYSA-N	434.544	-1.258	50	10	IAGE	
CN1CCN(S(=O)(=O)N2CCN(C(=O)NNC(=O)Cc3ccccn3)CC2)CC1	729231185	HNJKMAHTKLGVNU-UHFFFAOYSA-N	425.515	-1.525	50	10	IAGE	
CC(C)(C)OC(=O)NC1(C(N)=O)CN(S(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1	2282375693	SYNZZEASQIMMOV-UHFFFAOYSA-N	439.708	-1.166	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)N[C@@H]1CCOC[C@@H]1NC(=O)OCc1ccccc1	2282735811	HAXKOOJZSXBRBE-OLZOCXBDSA-N	439.259	-2.143	50	10	IAGE	
CC(C)(C)OC(=O)NC(CO)(CO)CNS(=O)(=O)c1cc(Cl)c(B(O)O)s1	2286176666	FTXHVDAWDQXTDE-UHFFFAOYSA-N	444.724	-1.392	50	10	IAGE	
Cn1ncc2c(=O)n(CC(=O)N3CCN(S(=O)(=O)CBr)CC3)cnc21	777777112	FFTLTKMTFBCSKQ-UHFFFAOYSA-N	433.288	-1.044	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@@H]3CCOC(=O)N3)CC2)cc1	1622153696	PIYMHKGUVNURBK-HNNXBMFYSA-N	439.494	-1.053	50	10	IAGE	
Cn1nc(B(O)O)cc1S(=O)(=O)N[C@H]1COCCN(C(=O)OCc2ccccc2)C1	2282077042	PXTKWRYAOZTLFT-CQSZACIVSA-N	438.271	-1.584	50	10	IAGE	
Cn1cnnc1SCC(=O)NNC(=O)C(=O)NNC(=O)CSc1nncn1C	105528044	YHTAMNHSWCUCJN-UHFFFAOYSA-N	428.460	-2.877	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)NCCCCCNC(=O)OCc1ccccc1	2267620963	PYHNDACOCWWEEM-UHFFFAOYSA-N	425.276	-1.130	50	10	IAGE	
CN(C)CC(=O)NNC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1	764210385	CSFFOTXBKKEAOR-UHFFFAOYSA-N	426.499	-1.730	50	10	IAGE	
CS(=O)(=O)CC(=O)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1	1557735495	YDPWYJNYNPQEOI-UHFFFAOYSA-N	425.510	-1.497	50	10	IAGE	
[C-]#[N+]/C(C(=O)O)=C(/C)C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C/C(C)=C(\[N+]#[C-])C(=O)O	2058696726	WJRLNPFPCYGAHO-IOCDCIDWSA-N	428.394	-1.512	50	10	IAGE	
Cc1cn([C@@H]2C[C@H](O)[C@H]([C@H](O)OO[P@@](=O)(O)OP(=O)(O)O)O2)c(O)nc1=O	263584512	VHLJBBFODKRDCD-XZMZPDFPSA-N	434.187	-1.618	50	10	IAGE	
COC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC)O[C@H](O)[C@H](OC)[C@@H]2OC)[C@@H](O)[C@@H](OC)[C@H]1OO	1848434786	WTWUTVCYCLQSNG-ZEMKGUCJSA-N	428.431	-1.629	50	10	IAGE	
CN1CCN(S(=O)(=O)c2ccccc2CNC(=O)NNC(=O)[C@@H]2COCCO2)CC1	745828197	ANWHBZOLQDIUKY-HNNXBMFYSA-N	441.510	-1.132	50	10	IAGE	
COC(=O)[C@@H]1C[C@H](N2C(=O)CNC2=O)CN1CC(=O)NNC(=O)Cc1ccccc1C	1659615548	OODKJVYWVKIYOX-GJZGRUSLSA-N	431.449	-1.147	50	10	IAGE	
O=C(CN1CCOCC1=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	790473675	ZQYKMRDLRWFSPL-UHFFFAOYSA-N	426.451	-1.673	50	10	IAGE	
Cc1nn(CC(F)(F)F)cc1C(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	1116300565	BUONINPROMEDCR-UHFFFAOYSA-N	442.358	-1.038	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@H]3NC(=O)O[C@@H]3C)CC2)cc1	1294588033	XAGCMCQDZVGRIC-CJNGLKHVSA-N	439.494	-1.054	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)N1CC2(CC(NC(=O)OCc3ccccc3)C2)C1	2282726535	RKIQDLOAZDGVEU-UHFFFAOYSA-N	435.271	-1.426	50	10	IAGE	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NNC(=O)[C@H]2COCCO2)c1	744653271	VAQPOFKDYGPIPA-MRXNPFEDSA-N	442.494	-1.050	50	10	IAGE	
O=C(NNC(=O)[C@H]1C(=O)Nc2ccccc2C1=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1	1450223336	FFMBCGFJGPZGEN-SUMWQHHRSA-N	443.460	-1.234	50	10	IAGE	
CNS(=O)(=O)NCC(=O)NNC(=O)CN1CCN(Cc2ccccc2Cl)CC1	1445563981	YZUDYXREECSNOE-UHFFFAOYSA-N	432.934	-1.341	50	10	IAGE	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1NC(=S)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl	12175611	ALZUSSLEGJWAGJ-JLIMGVALSA-N	433.961	-1.233	50	10	IAGE	
CN(C)S(=O)(=O)N(C)CC(=O)NNc1ccccc1S(=O)(=O)N1CCOCC1	1618614667	FTKWECPFKWISAU-UHFFFAOYSA-N	435.528	-1.111	50	10	IAGE	
C[C@@H](C[S@](C)(=O)=NS(=O)(=O)c1c(B(O)O)nnn1C)NC(=O)OC(C)(C)C	2282097435	FPWMICHXZOXUEY-PGDKLEMZSA-N	425.298	-1.805	50	10	IAGE	
CC(C)(C)OC(=O)N1CCS(=O)(=O)CCN1S(=O)(=O)c1sccc1B(O)O	2282070920	LDDRVGONCYQRSZ-UHFFFAOYSA-N	440.330	-1.001	50	10	IAGE	
N#C/C(=C\c1cccc(Cl)c1)C(=O)N(CC(=O)NCC(=O)O)C(=O)CNC(=O)CN	1866366408	DNSVJEVFKYJMSM-UUILKARUSA-N	435.824	-1.122	50	10	IAGE	
COCC(=O)NNC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(CCO)c2C)n1	1084243989	XBTTUFRNUYHXAB-UHFFFAOYSA-N	425.475	-1.058	50	10	IAGE	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NNC(=O)[C@@]1(O)CCOC1	1135611359	UCNBLAGSHFNGIN-GOSISDBHSA-N	427.479	-1.061	50	10	IAGE	
CO[C@]1(C(=O)NNC(=O)CN2CCN(C(=O)c3ccccc3)CC2)CCS(=O)(=O)C1	1445563085	BXICVOHBJGZYBM-LJQANCHMSA-N	438.506	-1.205	50	10	IAGE	
Cn1cc(B(O)O)c(S(=O)(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)n1	2282373482	NBKCXYRMIVSSIE-CQSZACIVSA-N	438.271	-1.584	50	10	IAGE	
CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)CBr)CC1	1137882195	NIQGVWOOJMNYCF-LBPRGKRZSA-N	439.332	-1.060	50	10	IAGE	
CN(C)CCOc1ccccc1C(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	766641954	DPXWIEGHUOJNAL-UHFFFAOYSA-N	443.464	-1.165	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)N[C@@H]1COCCN(C(=O)OCc2ccccc2)C1	2282730066	WRPVJFONDKMJCD-ZDUSSCGKSA-N	439.259	-2.189	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)[C@H]2CCCN2Cc2ccccn2)n(C)c1=O	766638439	GLEFGTNCRBJTHC-CQSZACIVSA-N	440.464	-1.359	50	10	IAGE	
CN1CCN(S(=O)(=O)c2cccnc2NNC(=O)CN2CC(=O)N(C)C2=O)CC1	1160865545	QKTQERKZKNIGPB-UHFFFAOYSA-N	425.471	-1.645	50	10	IAGE	
Cn1cc(B(O)O)c(S(=O)(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)n1	2282371779	OUJOXQXJBAHEKB-CABCVRRESA-N	438.271	-1.538	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(F)(F)F)n(C)c1=O	785611939	CVCQCJVGMVRXHM-OYBPUVFXSA-N	444.370	-1.063	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@@]3(C)CCNC3=O)CC2)cc1	1630996691	QCYFGKWIMPAHMY-IBGZPJMESA-N	437.522	-1.025	50	10	IAGE	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)NNC(=O)[C@@H]3COCCO3)CC2)C[C@@H](C)O1	746001191	DBQAKCJROAXXLV-MJBXVCDLSA-N	435.503	-1.886	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@H]3CN(C)C(=O)N3)CC2)cc1	1137299180	MMXFNWDJNGEKPN-OAHLLOKOSA-N	438.510	-1.528	50	10	IAGE	
C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N=c1nc(B(O)O)[nH]s1	2047625479	RMWUJVDBQUOWDS-CQSZACIVSA-N	428.232	-1.594	50	10	IAGE	
Cn1nc(Br)cc1C(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	757978904	FZHFBHXLBDTBCZ-UHFFFAOYSA-N	439.230	-1.609	50	10	IAGE	
O=C(NN[C@H]1CCS(=O)(=O)C1)c1ccc(C(=O)NN[C@H]2CCS(=O)(=O)C2)cc1	12175121	MQGFQXNLIPJXSD-KBPBESRZSA-N	430.508	-1.470	50	10	IAGE	
N#C/C(=C\c1ccc(Cl)cc1)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	1866127995	RBOVEJBJWLNSEY-LFYBBSHMSA-N	435.824	-1.204	50	10	IAGE	
CN(C)c1ccc2c(c1)N(C)C(=O)C2=NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	761827221	FHMYXKYIMWUBNX-UHFFFAOYSA-N	438.448	-1.003	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)N1CCC(CNC(=O)OCc2ccccc2)CC1	2282101949	GMIHCVJPDAFNFI-UHFFFAOYSA-N	437.287	-1.178	50	10	IAGE	
COC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@@H](O)[C@H](OC)[C@@H]1OO	575232754	WTWUTVCYCLQSNG-ZQWIZDDWSA-N	428.431	-1.629	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)N[C@]1(C)CCCN(C(=O)OCc2ccccc2)C1	2282718915	DUWVQDXAJHCSSU-QGZVFWFLSA-N	437.287	-1.036	50	10	IAGE	
Cn1ncc(B(O)O)c1S(=O)(=O)N[C@H]1COCCN(C(=O)OCc2ccccc2)C1	2282705189	VDJXJPDYWZDHIO-CQSZACIVSA-N	438.271	-1.584	50	10	IAGE	
Cc1ncsc1C(=O)NNC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	729508960	SIXAXXQXGSUZBL-UHFFFAOYSA-N	431.544	-1.084	50	10	IAGE	
COC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC)O[C@H](O)[C@H](OC)[C@@H]2OC)[C@@H](O)[C@H](OC)[C@H]1OO	1848434784	WTWUTVCYCLQSNG-SLGDXVIESA-N	428.431	-1.629	50	10	IAGE	
Cn1nnc(B(O)O)c1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C	2247875163	WHMCULFVMSNXHR-UHFFFAOYSA-N	442.282	-1.357	50	10	IAGE	
O=C(c1cc(B(O)O)ccc1F)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	1630586505	GEVXLPCWNWXYOG-GFCCVEGCSA-N	434.276	-2.220	50	10	IAGE	
CN1CCN(S(=O)(=O)c2ccc(NNC(=O)CN(C)S(=O)(=O)N(C)C)cc2)CC1	1632133996	IWRLXJARVHYUBS-UHFFFAOYSA-N	448.571	-1.196	50	10	IAGE	
N#CC(=Cc1cccc(Cl)c1)C(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)CN	2324515639	GOBASGGOVHQLTF-UHFFFAOYSA-N	435.824	-1.122	50	10	IAGE	
CC(C)(C)OC(=O)NCC(CO)(CO)NS(=O)(=O)Cc1ncsc1B(O)O	2282867897	FVAJYDGLFVWZCF-UHFFFAOYSA-N	425.294	-2.510	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)[C@H]2[C@H](C(F)(F)F)[C@H]3CC[C@H]2O3)n(C)c1=O	785611942	CVCQCJVGMVRXHM-YJFSRANCSA-N	444.370	-1.063	50	10	IAGE	
N#C/C(=C\c1ccc(Cl)cc1)C(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)CN	1866367437	AVJILDDQZGBXAT-LFYBBSHMSA-N	435.824	-1.122	50	10	IAGE	
NC1=NC(=O)[C@@H]2N[C@@H](CNc3ccc(C(=O)N[C@@H](CCCOO)C(=O)O)cc3)CNC2=N1	77319355	JYVXTSWKHLYQSH-MELADBBJSA-N	447.452	-1.265	50	10	IAGE	in-vitro
O=C(NCCN1CCOCC1)NNS(=O)(=O)CCN1C(=O)c2ccccc2C1=O	1857990910	DUMMRCDYUDVPOG-UHFFFAOYSA-N	425.467	-1.252	50	10	IAGE	
Cn1ncc(B(O)O)c1S(=O)(=O)N[C@H]1CCOC[C@@H]1NC(=O)OCc1ccccc1	2282081580	DLDVFUXMIRIIER-GJZGRUSLSA-N	438.271	-1.538	50	10	IAGE	
COC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1OO	575232753	WTWUTVCYCLQSNG-QEEASZLOSA-N	428.431	-1.629	50	10	IAGE	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NNC(=O)[C@@H]2COCCO2)c1	744653270	VAQPOFKDYGPIPA-INIZCTEOSA-N	442.494	-1.050	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)NC1CC2(C1)C[C@H]2NC(=O)OCc1ccccc1	2282380687	MUSQGQHLQFFLLS-UIORMTCPSA-N	435.271	-1.379	50	10	IAGE	
CC(C)(C)OC(=O)N1CCS(=O)(=O)CCN1S(=O)(=O)c1cscc1B(O)O	2282422480	BNUKGKCAELNANY-UHFFFAOYSA-N	440.330	-1.001	50	10	IAGE	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NNC(=O)[C@]1(O)CCOC1	1135611362	UCNBLAGSHFNGIN-SFHVURJKSA-N	427.479	-1.061	50	10	IAGE	
Cn1cc(B(O)O)c(S(=O)(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)n1	2282729665	QCCUCTQPUPAYQD-CQSZACIVSA-N	438.271	-1.584	50	10	IAGE	
O=C(c1cc(B(O)O)ccc1F)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	1630586506	GEVXLPCWNWXYOG-LBPRGKRZSA-N	434.276	-2.220	50	10	IAGE	
COc1ccc(C=C(C#N)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)cc1	2329611110	LYBJHHRLXQDITB-UHFFFAOYSA-N	431.405	-1.848	50	10	IAGE	
O=C(NNC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)[C@@H]1Cc2ccccc2O1	748329551	MAZDLFJYXDVHRW-INIZCTEOSA-N	439.494	-1.075	50	10	IAGE	
CN(CC[S@](C)(=O)=NS(=O)(=O)c1c(B(O)O)nnn1C)C(=O)OC(C)(C)C	2282098153	ORVSPDXDQJLFSW-SANMLTNESA-N	425.298	-1.852	50	10	IAGE	
CC(C)(C)OC(=O)NCC(CO)(CO)NS(=O)(=O)c1cc(Cl)c(B(O)O)s1	2282378178	BOHMKKHHFFXQLY-UHFFFAOYSA-N	444.724	-1.392	50	10	IAGE	
N#C/C(=C\c1cccc(Cl)c1)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	1866129857	PSWUVIDCNMUMLX-UUILKARUSA-N	435.824	-1.204	50	10	IAGE	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3cc(B(O)O)ccc3F)CC2)C[C@H](C)O1	1141586294	ADRYIUGLZZZPRB-STQMWFEESA-N	429.279	-1.383	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(F)(F)F)n(C)c1=O	785611935	CVCQCJVGMVRXHM-HZQMYPQZSA-N	444.370	-1.063	50	10	IAGE	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=S)N[C@H]1CS(=O)(=O)C[C@@H]1Cl	256019431	ALZUSSLEGJWAGJ-AATLWQCWSA-N	433.961	-1.233	50	10	IAGE	
CCOCC(=O)NNC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1	764325036	AYTWPUZHROUVHD-UHFFFAOYSA-N	427.483	-1.255	50	10	IAGE	
CN(C)S(=O)(=O)C[C@H](NC(=O)NNC(=O)[C@@H]1CCc2nncn2C1)C(F)(F)F	814334894	JQHXYPPQOBXFLV-BDAKNGLRSA-N	427.409	-1.007	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@H](O)C(C)(C)O)CC2)cc1	1566278655	MLGBSJNKLVIFOK-INIZCTEOSA-N	428.511	-1.419	50	10	IAGE	
Cn1cc(/C=C(/C#N)C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cn1	1596759032	UTHPBBLCKWTWFA-CKNOQMABSA-N	427.508	-1.012	50	10	IAGE	
CNS(=O)(=O)NCC(=O)NNC(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1	1622159427	MJKUYKWCDRHWNF-UHFFFAOYSA-N	432.934	-1.341	50	10	IAGE	
C=C(CS(=O)(=O)NCC[C@H]1CN(C(=O)OC(C)(C)C)CCS1(=O)=O)B(O)O	2282363206	MTCBMMHMXPUNGK-LBPRGKRZSA-N	426.322	-1.102	50	10	IAGE	
CCc1nn(C)c(CC)c1CC(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	790783485	DSGVWUFXUXFPEG-UHFFFAOYSA-N	430.469	-1.318	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNS(=O)(=O)N3CCC3)CC2)cc1	795336500	UGDDXTJBEXFOAL-UHFFFAOYSA-N	431.540	-1.127	50	10	IAGE	
[C-]#[N+]/C(C(=O)O)=C(/C)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C/C(C)=C(\[N+]#[C-])C(=O)O	2058696728	WJRLNPFPCYGAHO-WEZYIGJLSA-N	428.394	-1.512	50	10	IAGE	
CN1CCOC[C@@H]1CNC(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	1254221336	DJRLRTOAGAFFGK-HNNXBMFYSA-N	441.510	-1.018	50	10	IAGE	
O=C1NC[C@H](Cn2cc(C(=O)N3CCN(S(=O)(=O)CBr)CC3)nn2)O1	1632909444	MLZKYTDBAWVJPO-SECBINFHSA-N	437.276	-1.174	50	10	IAGE	
CC(C)(C)OC(=O)N1CCS(=O)(=O)CCN1S(=O)(=O)c1cc(B(O)O)cs1	2282072159	AVGUTOZIQFYGON-UHFFFAOYSA-N	440.330	-1.001	50	10	IAGE	
COC1(C(=O)NNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)CS(=O)(=O)C1	1566550020	QGPNJZQKAQPXSQ-UHFFFAOYSA-N	432.524	-1.121	50	10	IAGE	
CO[C@@]1(C(=O)NNC(=O)CN2CCN(C(=O)c3ccccc3)CC2)CCS(=O)(=O)C1	1445563079	BXICVOHBJGZYBM-IBGZPJMESA-N	438.506	-1.205	50	10	IAGE	
O=C(CN1CCN(C(=O)c2ccccc2)CC1)NNC(=O)C1=NN(CCO)C(=O)CC1	1294587546	HHYKPDRJAUWRLC-UHFFFAOYSA-N	430.465	-1.438	50	10	IAGE	
N#CC(=Cc1cccc(Cl)c1)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	2329674877	PSWUVIDCNMUMLX-UHFFFAOYSA-N	435.824	-1.204	50	10	IAGE	
O=C(O)CN(CC(=O)O)C[C@H](CNC(=O)CBr)N(CC(=O)O)CC(=O)O	22052979	HLJFKCWZHVDXIU-QMMMGPOBSA-N	442.219	-2.192	50	10	IAGE	
Cc1cccc(C(=O)NNC(=O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)c1	744386192	FXJJJTIAUNAJJH-UHFFFAOYSA-N	425.511	-1.049	50	10	IAGE	
COc1ccc(CC(=O)NNC(=O)[C@H]2COCCO2)cc1S(=O)(=O)N1CCOCC1	744643565	DAZNFDLBWXSCJU-OAHLLOKOSA-N	443.478	-1.179	50	10	IAGE	
Cc1nc(S(=O)(=O)N2CCC(C(=O)NNC(=O)CN3CCCC3=O)CC2)cn1C	1643800366	RQJGBIAQKUMSER-UHFFFAOYSA-N	426.499	-1.101	50	10	IAGE	
CCS(=O)(=O)N(C)CC(=O)NNC(=O)CN1CCN(C(=O)c2ccccc2)CC1	1137299013	KAFRTSDBDGIESX-UHFFFAOYSA-N	425.511	-1.127	50	10	IAGE	
Cn1ncc(B(O)O)c1S(=O)(=O)N[C@@H]1CCOC[C@H]1NC(=O)OCc1ccccc1	2282081583	DLDVFUXMIRIIER-HUUCEWRRSA-N	438.271	-1.538	50	10	IAGE	
CS(=O)(=O)N1CCN(CC(=O)NNC(=O)CNC(=O)OCc2ccccc2)CC1	794060323	FOKQTDGLBKBGKA-UHFFFAOYSA-N	427.483	-1.363	50	10	IAGE	
O=C(NNC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)[C@H]1Cc2ccccc2O1	748329564	MAZDLFJYXDVHRW-MRXNPFEDSA-N	439.494	-1.075	50	10	IAGE	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)[C@H]3COCCO3)c2)CC1	744642399	JKYRFDDGCLAJBB-MRXNPFEDSA-N	440.478	-1.284	50	10	IAGE	
O=C(NNC(=O)[C@@H]1C(=O)Nc2ccccc2C1=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1	1450223335	FFMBCGFJGPZGEN-GUYCJALGSA-N	443.460	-1.234	50	10	IAGE	
CN(CC[S@@](C)(=O)=NS(=O)(=O)c1c(B(O)O)nnn1C)C(=O)OC(C)(C)C	2282098152	ORVSPDXDQJLFSW-AREMUKBSSA-N	425.298	-1.852	50	10	IAGE	
COC(=O)[C@H](I)CNS(=O)(=O)N1CCS(=O)(=O)CC1	2107398071	XXZZBWOCPKNHCX-SSDOTTSWSA-N	426.254	-1.472	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)N1CCC[C@@H](CNC(=O)OCc2ccccc2)C1	2282091398	GGUXFXSJNVFBPV-AWEZNQCLSA-N	437.287	-1.178	50	10	IAGE	
Cc1nc(S(=O)(=O)NCCC(=O)NNC(=O)[C@@H]2CCN2C2CCOCC2)cn1C	1596924003	ZSKHPUYPOIMJJU-AWEZNQCLSA-N	428.515	-1.202	50	10	IAGE	
CC(=O)NCCNC(=O)CCC(=O)N1CCN(S(=O)(=O)CBr)CC1	1631771264	BXZOHXTWCZZZBY-UHFFFAOYSA-N	427.321	-1.155	50	10	IAGE	
Cn1nc(B(O)O)cc1S(=O)(=O)N[C@@H]1CCOC[C@@H]1NC(=O)OCc1ccccc1	2282711681	GBGNOBAUKWVMOB-KGLIPLIRSA-N	438.271	-1.538	50	10	IAGE	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NNC(=O)[C@@H]1COCCO1	745310660	JZQYWYYMKIXJIY-HNNXBMFYSA-N	428.467	-1.047	50	10	IAGE	
O=C(NC[C@]12COCCN1C(=O)COC2)NNC(=O)C1CCN(c2ncccn2)CC1	1479133218	WTCYJOALKQAHEZ-LJQANCHMSA-N	433.469	-1.349	50	10	IAGE	
CC(C)[C@H](C(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)N1C[C@@H](C)O[C@H](C)C1	766642467	FSEWKPSLUXWHHA-UMVBOHGHSA-N	449.512	-1.285	50	10	IAGE	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)[C@H]3COCCO3)cc2)CC1	744645871	BKUJFHLWGFUUGA-MRXNPFEDSA-N	440.478	-1.284	50	10	IAGE	
COC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC)O[C@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@H](OC)[C@H]1OO	1848434785	WTWUTVCYCLQSNG-VQRDVQGMSA-N	428.431	-1.629	50	10	IAGE	
NC(=O)[C@H]1C[C@H](NC(=O)C(F)(F)F)CN(c2ncc(Br)cc2B(O)O)C1	2240334083	REKIUBCFYNRDSR-XPUUQOCRSA-N	438.997	-1.117	50	10	IAGE	
Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)NC1CN(S(=O)(=O)N(C)C)C1	1684308221	JAJMYPATGUTJNS-UHFFFAOYSA-N	447.543	-1.277	50	10	IAGE	
O=C(c1cc(B(O)O)ccc1F)N(CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1	1616280605	GHTRKQHHARRCNM-OAHLLOKOSA-N	428.291	-1.143	50	10	IAGE	
CN(CC(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(Cl)cn1	766643076	KLBJISIGYYDAPP-UHFFFAOYSA-N	434.844	-1.234	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNS(=O)(=O)CCc2cccs2)n(C)c1=O	811689416	CUKRIWFKZRORLG-UHFFFAOYSA-N	426.480	-1.312	50	10	IAGE	
COc1ccc(/C=C(\C#N)C(=O)N(CC(=O)NCC(=O)O)C(=O)CNC(=O)CN)cc1	1866365446	BCTBGPPHAGTUBI-AWNIVKPZSA-N	431.405	-1.767	50	10	IAGE	
NS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(S(=O)(=O)CBr)CC2)C1	1624128494	ZQABFVIAHAPSSD-JTQLQIEISA-N	433.350	-1.272	50	10	IAGE	
Cc1cn([C@@H]2C[C@H](O)[C@H]([C@@H](O)OO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O	223506177	VHLJBBFODKRDCD-LKHWLPBLSA-N	434.187	-2.030	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)COCCOc2ccccc2)n(C)c1=O	766642553	HFGKWFZVRZHZOD-UHFFFAOYSA-N	430.421	-1.323	50	10	IAGE	
CN1CCN(S(=O)(=O)c2ccc(NNC(=O)C3CN(S(C)(=O)=O)C3)cc2)CC1	1137651872	UENZZIXXEIUJCI-UHFFFAOYSA-N	431.540	-1.043	50	10	IAGE	
CC(=O)OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl	136667179	FACOTAQCKSDLDE-YKEUTPDRSA-N	439.672	-1.085	50	10	IAGE	in-vitro
CC(C)(C)OC(=O)N1CC(N2C[C@@H](NC(=O)NNC(=O)[C@H]3COCCO3)CC2=O)C1	1256125980	WJBAWRZLGPUSIO-WCQYABFASA-N	427.458	-1.048	50	10	IAGE	
Cn1ncc(B(O)O)c1S(=O)(=O)N[C@@H]1CCOC[C@@H]1NC(=O)OCc1ccccc1	2282081577	DLDVFUXMIRIIER-CABCVRRESA-N	438.271	-1.538	50	10	IAGE	
CN(C)S(=O)(=O)N(C)CC(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	1289966885	LVBFWELOHDQVTI-UHFFFAOYSA-N	447.539	-1.030	50	10	IAGE	
CN(C)S(=O)(=O)N(C)CC(=O)NNC(=O)CN1CCN(C(=O)c2ccccc2)CC1	1566278894	VJBKOCXTPCYNFS-UHFFFAOYSA-N	440.526	-1.670	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNS(=O)(=O)c2cccc(F)c2F)n(C)c1=O	765121640	BMINYEOBYHVLDG-UHFFFAOYSA-N	428.377	-1.278	50	10	IAGE	
O=C1CSC[C@@H](C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)N1	1648393369	MRSGSVUNCXZYRT-ZDUSSCGKSA-N	428.492	-1.300	50	10	IAGE	
Cn1cc(/C=C\C(=O)N2CCN(S(=O)(=O)CBr)CC2)c(=O)n(C)c1=O	777831611	DYEZDJTYDYQMRX-ARJAWSKDSA-N	435.300	-1.076	50	10	IAGE	
O=C(NNC(=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1)[C@@H]1C(=O)Nc2ccccc2C1=O	1450223334	FFMBCGFJGPZGEN-DYVFJYSZSA-N	443.460	-1.234	50	10	IAGE	
COc1ccc2c(c1)OC[C@H](C(=O)NNC(=O)Cn1cnc3c1c(=O)n(C)c(=O)n3C)C2	765726886	HJUCBQBZODSACT-GFCCVEGCSA-N	442.432	-1.159	50	10	IAGE	
N[C@@H](CCC(=O)N[C@@H](CSS(=O)(=O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O	31414795	KOMLWPGVWDZNIG-RYUDHWBXSA-N	447.491	-1.014	50	10	IAGE	
CC(C)[C@@H](C(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)N1C[C@@H](C)O[C@H](C)C1	766642461	FSEWKPSLUXWHHA-NFAWXSAZSA-N	449.512	-1.285	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@@H]3NC(=O)O[C@H]3C)CC2)cc1	1294588035	XAGCMCQDZVGRIC-XJKSGUPXSA-N	439.494	-1.054	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)N[C@H]1CCOC[C@H]1NC(=O)OCc1ccccc1	2282735812	HAXKOOJZSXBRBE-QWHCGFSZSA-N	439.259	-2.143	50	10	IAGE	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=S)N[C@H]1CS(=O)(=O)C[C@H]1Cl	256019433	ALZUSSLEGJWAGJ-XFWSIPNHSA-N	433.961	-1.233	50	10	IAGE	
Cn1nc(Br)c2c(=O)n(CC(=O)NNC(=O)CN3CCCC3=O)cnc21	1648934606	CKXUEYMHACQNHK-UHFFFAOYSA-N	426.231	-1.338	50	10	IAGE	
Cn1ncc(B(O)O)c1S(=O)(=O)N[C@@H]1COCCN(C(=O)OCc2ccccc2)C1	2282705188	VDJXJPDYWZDHIO-AWEZNQCLSA-N	438.271	-1.584	50	10	IAGE	
Cn1cc(B(O)O)c(S(=O)(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)n1	2282373481	NBKCXYRMIVSSIE-AWEZNQCLSA-N	438.271	-1.584	50	10	IAGE	
CC1(C)NC(=O)N(CC(=O)NNC(=O)CN2CCN(C(=O)c3ccccc3)CC2)C1=O	765731803	BUKREZYHTXSWEQ-UHFFFAOYSA-N	430.465	-1.078	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)NCCSSCCNC(=O)OC(C)(C)C	2282722160	CBJWOROKOPIHTR-UHFFFAOYSA-N	441.366	-1.321	50	10	IAGE	
NC(=O)[C@@H]1C[C@H](NC(=O)C(F)(F)F)CN(c2ncc(Br)cc2B(O)O)C1	2240334082	REKIUBCFYNRDSR-SVRRBLITSA-N	438.997	-1.117	50	10	IAGE	
CN1CCN(S(=O)(=O)c2ccc(NNC(=O)NC[C@@H]3COCCN3C)nc2)CC1	1684697353	JHQJHABQODDYGU-CQSZACIVSA-N	427.531	-1.026	50	10	IAGE	
CN(C)S(=O)(=O)C[C@@H](NC(=O)NNC(=O)[C@@H]1CCc2nncn2C1)C(F)(F)F	814334901	JQHXYPPQOBXFLV-RKDXNWHRSA-N	427.409	-1.007	50	10	IAGE	
CN1C[C@H](C(=O)NNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)NC1=O	1463716491	RLDYJBOCRHMEPT-OAHLLOKOSA-N	439.494	-1.189	50	10	IAGE	
CS(=O)(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)CBr)CC2)CC1	1152746293	RFKDQTUKLWTFSC-UHFFFAOYSA-N	447.377	-1.610	50	10	IAGE	
COc1ccc(C(=O)NNC(=O)[C@H]2COCCO2)cc1S(=O)(=O)N1CCOCC1	744652684	MLAKOGQGCQGGOZ-CQSZACIVSA-N	429.451	-1.108	50	10	IAGE	
NC(=O)c1ncn(CC(=O)NNC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)n1	1545430851	UOHFWCWFTMFVII-UHFFFAOYSA-N	434.888	-1.004	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)[C@@H]2[C@H](C(F)(F)F)[C@H]3CC[C@H]2O3)n(C)c1=O	785611930	CVCQCJVGMVRXHM-DEKFOEGESA-N	444.370	-1.063	50	10	IAGE	
Cn1nc(B(O)O)cc1S(=O)(=O)N[C@@H]1COCCN(C(=O)OCc2ccccc2)C1	2282077041	PXTKWRYAOZTLFT-AWEZNQCLSA-N	438.271	-1.584	50	10	IAGE	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)NNC(=O)[C@@H]1Cc3ccccc3O1)C2	786117357	SBNBCHIAPVRWQG-AWEZNQCLSA-N	429.437	-1.307	50	10	IAGE	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NNC(=O)C1CS(=O)(=O)C1	1624363533	WDAQMXNVIGWUBD-UHFFFAOYSA-N	445.519	-1.168	50	10	IAGE	
NC(=O)[C@H]1C[C@@H](NC(=O)C(F)(F)F)CN(c2ncc(Br)cc2B(O)O)C1	2240334081	REKIUBCFYNRDSR-POYBYMJQSA-N	438.997	-1.117	50	10	IAGE	
CCS(=O)(=O)N[C@@H](C)C(=O)NNC(=O)CN1CCN(C(=O)c2ccccc2)CC1	1635501205	YFTZHFQFHMYXIS-AWEZNQCLSA-N	425.511	-1.080	50	10	IAGE	
N#CC(=Cc1ccc(Cl)cc1)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	2329644876	RBOVEJBJWLNSEY-UHFFFAOYSA-N	435.824	-1.204	50	10	IAGE	
O=C(NNC(=O)[C@@H]1CCN1C1CCOCC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	1471976842	ZCINVWXPIBAOES-ZFWWWQNUSA-N	441.510	-1.447	50	10	IAGE	
O=C(NNC(=O)[C@H]1C(=O)Nc2ccccc2C1=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1	1450223333	FFMBCGFJGPZGEN-CXAGYDPISA-N	443.460	-1.234	50	10	IAGE	
O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H](O)CCl)ncnc32)[C@H](O)[C@@H]1O	205592188	VBPNTSHMBQKLFZ-ACWDMSJGSA-N	425.722	-1.476	50	10	IAGE	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)NNC(=O)[C@H]1Cc3ccccc3O1)C2	786117358	SBNBCHIAPVRWQG-CQSZACIVSA-N	429.437	-1.307	50	10	IAGE	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NNC(=O)[C@H]2CCC(=O)N2)c1	1131723301	PGJNMNVYQDLGQX-CQSZACIVSA-N	439.494	-1.187	50	10	IAGE	
N#Cc1cccc(C(=O)NNC(=O)CN2CCN(S(=O)(=O)N3CCOCC3)CC2)c1	744386437	MHEFLNFDQKKPRO-UHFFFAOYSA-N	436.494	-1.486	50	10	IAGE	
O=C(NN[C@@H]1CCS(=O)(=O)C1)c1ccc(C(=O)NN[C@@H]2CCS(=O)(=O)C2)cc1	12175112	MQGFQXNLIPJXSD-ZIAGYGMSSA-N	430.508	-1.470	50	10	IAGE	
O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H](O)CCl)ncnc32)[C@H](O)[C@@H]1O	205592173	VBPNTSHMBQKLFZ-VQPBACBFSA-N	425.722	-1.476	50	10	IAGE	
NS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)CBr)CC2)C1	1624128495	ZQABFVIAHAPSSD-SNVBAGLBSA-N	433.350	-1.272	50	10	IAGE	
C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)NNC(=O)[C@H]3COCCO3)CC2)C[C@@H](C)O1	746001190	DBQAKCJROAXXLV-MGPQQGTHSA-N	435.503	-1.886	50	10	IAGE	
O=C(CN1CCN(C(=O)c2ccccc2)CC1)NNC(=O)Cn1nc2n(c1=O)CCCC2	1137299160	LVLUECPZXVXTCC-UHFFFAOYSA-N	441.492	-1.014	50	10	IAGE	
Cn1cc(B(O)O)c(S(=O)(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)n1	2282729664	QCCUCTQPUPAYQD-AWEZNQCLSA-N	438.271	-1.584	50	10	IAGE	
CC(C)[C@@H](C(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)N1C[C@H](C)O[C@H](C)C1	766642438	FSEWKPSLUXWHHA-GUTXKFCHSA-N	449.512	-1.285	50	10	IAGE	
Cc1cccc(N2CCN(S(=O)(=O)CC(=O)NNC(=O)CS(C)(=O)=O)CC2)c1	1470662328	ZMLKQJOPAPTKBN-UHFFFAOYSA-N	432.524	-1.361	50	10	IAGE	
COc1ccc2c(c1)OC[C@@H](C(=O)NNC(=O)Cn1cnc3c1c(=O)n(C)c(=O)n3C)C2	765726893	HJUCBQBZODSACT-LBPRGKRZSA-N	442.432	-1.159	50	10	IAGE	
CS(=O)(=O)CC(=O)NNC(=O)CNS(=O)(=O)c1ccc(Br)s1	1454278816	TZSLOEDJQXGLCA-UHFFFAOYSA-N	434.315	-1.019	50	10	IAGE	
CC(C)[C@H](C(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)N1C[C@H](C)O[C@H](C)C1	766642471	FSEWKPSLUXWHHA-VNHYZAJKSA-N	449.512	-1.285	50	10	IAGE	
CC1(C)C(=O)NC(=O)N1CC(=O)NNC(=O)CN1CCN(C(=O)c2ccccc2)CC1	766654740	VGXBBPYQLXNBJR-UHFFFAOYSA-N	430.465	-1.078	50	10	IAGE	
O=C(NNC(=O)[C@H]1CCN1C1CCOCC1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	1471976841	ZCINVWXPIBAOES-UKRRQHHQSA-N	441.510	-1.447	50	10	IAGE	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)[C@H]1COCCO1	744653573	YPQOHIOYMCRDAO-OAHLLOKOSA-N	429.451	-1.108	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@@H]3NC(=O)O[C@@H]3C)CC2)cc1	1294588034	XAGCMCQDZVGRIC-CZUORRHYSA-N	439.494	-1.054	50	10	IAGE	
CN1CCN(S(=O)(=O)c2ccc(NNC(=O)NCCN3CCNC3=O)nc2)CC1	1313302747	SPADHKJSABCNRE-UHFFFAOYSA-N	426.503	-1.331	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@@H]3COC(=O)N3)CC2)cc1	1566278878	UWNXQCWITRDRJH-AWEZNQCLSA-N	425.467	-1.443	50	10	IAGE	
N[C@H](CSSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	14613440	BNRXZEPOHPEEAS-PRJMDXOYSA-N	426.473	-2.343	50	10	IAGE	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@H]3COC(=O)N3)CC2)cc1	1566278879	UWNXQCWITRDRJH-CQSZACIVSA-N	425.467	-1.443	50	10	IAGE	
Cn1cc(/C=C(\C#N)C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cn1	1596759033	UTHPBBLCKWTWFA-NHXNDTTKSA-N	427.508	-1.012	50	10	IAGE	
O=C(c1cc(B(O)O)ccc1F)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1	1616280377	GHTRKQHHARRCNM-HNNXBMFYSA-N	428.291	-1.143	50	10	IAGE	
Cn1cc(B(O)O)c(S(=O)(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)n1	2282371781	OUJOXQXJBAHEKB-HUUCEWRRSA-N	438.271	-1.538	50	10	IAGE	
COCC(=O)NNC(=O)CSc1n[nH]c(N/N=C/c2c(C)nn(CCO)c2C)n1	59888267	XBTTUFRNUYHXAB-OMCISZLKSA-N	425.475	-1.058	50	10	IAGE	
O=C(O)[C@@H]1O[C@@H](OCC(CO)(CBr)CBr)[C@H](O)[C@H](O)[C@@H]1O	72400284	JQFPAHSMEUXVKF-MGPZHUSASA-N	438.065	-1.336	50	10	IAGE	
NC1=NC(=O)[C@H]2N[C@@H](CNc3ccc(C(=O)N[C@@H](CCCOO)C(=O)O)cc3)CNC2=N1	77319360	JYVXTSWKHLYQSH-IHRRRGAJSA-N	447.452	-1.265	50	10	IAGE	in-vitro
C=C(CS(=O)(=O)NCC[C@@H]1CN(C(=O)OC(C)(C)C)CCS1(=O)=O)B(O)O	2282363205	MTCBMMHMXPUNGK-GFCCVEGCSA-N	426.322	-1.102	50	10	IAGE	
Cn1nnc(B(O)O)c1S(=O)(=O)N[C@H]1COCCN(C(=O)OCc2ccccc2)C1	2282730065	WRPVJFONDKMJCD-CYBMUJFWSA-N	439.259	-2.189	50	10	IAGE	
CS(=O)(=O)CC(=O)NNC(=O)CNS(=O)(=O)c1ccc(Br)cc1	1168868908	IZYPIHFMYJXQHU-UHFFFAOYSA-N	428.286	-1.081	50	10	IAGE	
O=C(NNC(=O)[C@H]1CCS(=O)(=O)C1)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F	1440704533	ORWYABCNGCJHLK-GUTXKFCHSA-N	427.454	-1.088	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@H]3CCOC(=O)N3)CC2)cc1	1622153697	PIYMHKGUVNURBK-OAHLLOKOSA-N	439.494	-1.053	50	10	IAGE	
CN(C)S(=O)(=O)C[C@H](NC(=O)NNC(=O)[C@H]1CCc2nncn2C1)C(F)(F)F	814334899	JQHXYPPQOBXFLV-IUCAKERBSA-N	427.409	-1.007	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)c3cc(=O)n(C)cn3)CC2)cc1	1622153540	JPCOLTXHIYSIMX-UHFFFAOYSA-N	448.505	-1.144	50	10	IAGE	
O=C(CN1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1)NNC(=O)c1cccs1	1652757997	XUAZMJWZKKDIDC-CYBMUJFWSA-N	443.551	-1.570	50	10	IAGE	
Cn1cc(Br)cc1C(=O)NNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	16270613	HHXFAOCPFPWGSG-UHFFFAOYSA-N	438.242	-1.004	50	10	IAGE	
CN1CCOC[C@H]1CNC(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	1254221362	DJRLRTOAGAFFGK-OAHLLOKOSA-N	441.510	-1.018	50	10	IAGE	
COc1ccc(C(=O)NNC(=O)CN2CCOC[C@H]2CNS(C)(=O)=O)cc1OC	1644045587	CUYIFUKTNWJHLD-CYBMUJFWSA-N	430.483	-1.285	50	10	IAGE	
N#C/C(=C\c1cccc(Cl)c1)C(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)CN	1866366468	GOBASGGOVHQLTF-UUILKARUSA-N	435.824	-1.122	50	10	IAGE	
COC(=O)[C@@H](I)CNS(=O)(=O)N1CCS(=O)(=O)CC1	2107398072	XXZZBWOCPKNHCX-ZETCQYMHSA-N	426.254	-1.472	50	10	IAGE	
Cc1ccc(CN2CCN(CC(=O)NNC(=O)CNS(=O)(=O)N(C)C)CC2)cc1	1587969333	ZSEHGKWAKAKIQZ-UHFFFAOYSA-N	426.543	-1.344	50	10	IAGE	
CCS(=O)(=O)NCCc1ccc(S(=O)(=O)NNC(=O)[C@@H]2COCCO2)s1	773230823	LROUTNBKDZGVBN-NSHDSACASA-N	427.526	-1.045	50	10	IAGE	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)[C@@H]3COCCO3)c2)CC1	744642396	JKYRFDDGCLAJBB-INIZCTEOSA-N	440.478	-1.284	50	10	IAGE	
N#CC(=Cc1cccc(Cl)c1)C(=O)N(CC(=O)NCC(=O)O)C(=O)CNC(=O)CN	2324515613	DNSVJEVFKYJMSM-UHFFFAOYSA-N	435.824	-1.122	50	10	IAGE	
Cn1ncc(B(O)O)c1S(=O)(=O)N[C@H]1CCOC[C@H]1NC(=O)OCc1ccccc1	2282081586	DLDVFUXMIRIIER-LSDHHAIUSA-N	438.271	-1.538	50	10	IAGE	
O=C(O)[C@@H]1O[C@@H](OCC(CO)(CBr)CBr)[C@@H](O)[C@H](O)[C@H]1O	256105080	JQFPAHSMEUXVKF-HPFNVAMJSA-N	438.065	-1.336	50	10	IAGE	
O=C(NNC(=O)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F)[C@@H]1CCS(=O)(=O)C1	1440704551	ORWYABCNGCJHLK-IPYPFGDCSA-N	427.454	-1.088	50	10	IAGE	
O=C(NNC(=O)[C@@H]1CCN1C1CCOCC1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	1471976840	ZCINVWXPIBAOES-HIFRSBDPSA-N	441.510	-1.447	50	10	IAGE	
COC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@H](OC)[C@@H]1OO	575232752	WTWUTVCYCLQSNG-ICRJHCDYSA-N	428.431	-1.629	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@@H]3CN(C)C(=O)N3)CC2)cc1	1137299179	MMXFNWDJNGEKPN-HNNXBMFYSA-N	438.510	-1.528	50	10	IAGE	
O=C(CSC1=NCCS1)NNC(=O)C(=O)NNC(=O)CSC1=NCCS1	105528029	ZPFCJDVRXLKGEZ-UHFFFAOYSA-N	436.566	-1.047	50	10	IAGE	
COc1ccc(C(=O)NNC(=O)CN2CCOC[C@@H]2CNS(C)(=O)=O)cc1OC	1644045588	CUYIFUKTNWJHLD-ZDUSSCGKSA-N	430.483	-1.285	50	10	IAGE	
Cn1cc(/C=C/C(=O)N2CCN(S(=O)(=O)CBr)CC2)c(=O)n(C)c1=O	777831612	DYEZDJTYDYQMRX-ONEGZZNKSA-N	435.300	-1.076	50	10	IAGE	
Cc1ccc(CN2CCN(CC(=O)NNC(=O)CN(C)S(=O)(=O)N(C)C)CC2)cc1	1635505089	MFPLHMDZTWTGJO-UHFFFAOYSA-N	440.570	-1.002	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)[C@@]3(O)CCOC3)CC2)cc1	1137299449	SBLPGHOVWKLALX-GOSISDBHSA-N	426.495	-1.400	50	10	IAGE	
NNC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O	200776746	QAUZYDFPKXWLHX-UHFFFAOYSA-N	430.458	-2.136	50	10	IAGE	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)CCc2ccc3c(c2)OCCO3)n(C)c1=O	765732964	YXJQILPYLCKROA-UHFFFAOYSA-N	442.432	-1.015	50	10	IAGE	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)NNC(=O)[C@H]3COCCO3)CC2)C[C@@H](C)O1	746001188	DBQAKCJROAXXLV-HZSPNIEDSA-N	435.503	-1.886	50	10	IAGE	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NNC(=O)[C@@H]2CCC(=O)N2)c1	1131723300	PGJNMNVYQDLGQX-AWEZNQCLSA-N	439.494	-1.187	50	10	IAGE	
Cn1nc(B(O)O)cc1S(=O)(=O)N[C@H]1CCOC[C@@H]1NC(=O)OCc1ccccc1	2282711680	GBGNOBAUKWVMOB-KBPBESRZSA-N	438.271	-1.538	50	10	IAGE	
Cc1ccccc1CC(=O)NNC(=O)CN1CCN(S(=O)(=O)N2CCOCC2)CC1	766848789	KVASHMUMANUBEW-UHFFFAOYSA-N	439.538	-1.120	50	10	IAGE	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NNC(=O)CN3CCOC3=O)CC2)cc1	1635500956	SZLAOINEIYRTAN-UHFFFAOYSA-N	439.494	-1.099	50	10	IAGE	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3cc(B(O)O)ccc3F)CC2)C[C@@H](C)O1	1141586292	ADRYIUGLZZZPRB-BETUJISGSA-N	429.279	-1.383	50	10	IAGE	
CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)/C=C\c2cn(C)c(=O)n(C)c2=O)c1	810454909	QBFYSLPAAHLFBQ-HJWRWDBZSA-N	435.462	-1.191	50	10	IAGE	
NS(=O)(=O)c1cnn(CCC(=O)N2CCN(S(=O)(=O)CBr)CC2)c1	1295730474	LJJDHUWJYACVNJ-UHFFFAOYSA-N	444.333	-1.253	50	10	IAGE	
CN(C)S(=O)(=O)C[C@@H](NC(=O)NNC(=O)[C@H]1CCc2nncn2C1)C(F)(F)F	814334897	JQHXYPPQOBXFLV-DTWKUNHWSA-N	427.409	-1.007	50	10	IAGE	
COc1cc(C(=O)OC/C(C#N)=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	223015988	UWNLOPFIHDWHDR-OOGLALFJSA-N	425.390	-1.176	50	10	IAGE	biogenic
Cn1c(=O)c2c(ncn2CC(=O)NNS(=O)(=O)c2cc(F)c(F)cc2F)n(C)c1=O	765123187	HJTRQKQLJJCMNF-UHFFFAOYSA-N	446.367	-1.139	50	10	IAGE	
CN(C)S(=O)(=O)NCC(=O)NNC(=O)CN1CCN(C(=O)c2ccccc2)CC1	1587969126	VNPVRYRLCQGGML-UHFFFAOYSA-N	426.499	-2.012	50	10	IAGE	
COc1ccc(/C=C(\C#N)C(=O)N(CC(=O)NCC(=O)NCC(=O)O)C(=O)CN)cc1	1866365897	ZBJCBNGZQMQULE-AWNIVKPZSA-N	431.405	-1.767	50	10	IAGE	
Cn1ncc(B(O)O)c1S(=O)(=O)NC[C@H]1CN(C(=O)OCc2ccccc2)CCO1	2282086147	IOGBLVBSRHKVSM-AWEZNQCLSA-N	438.271	-1.584	50	10	IAGE	
C[C@H]1CN(S(=O)(=O)c2c(B(O)O)nnn2C)C[C@@H](C)N1C(=O)OCc1ccccc1	2282730975	KKIJMVJIUUWFKC-BETUJISGSA-N	437.287	-1.085	50	10	IAGE	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)Cn3cncn3)cc2)CC1	40828298	NACYDMFOZMBPBS-UHFFFAOYSA-N	435.466	-1.408	50	10	IAGE	
COc1cc(C(=O)OC/C(C#N)=C/CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	1615671728	UWNLOPFIHDWHDR-PXRHVNNYSA-N	425.390	-1.176	50	10	IAGE	
Cn1ncc(B(O)O)c1S(=O)(=O)NC[C@@H]1CN(C(=O)OCc2ccccc2)CCO1	2282086148	IOGBLVBSRHKVSM-CQSZACIVSA-N	438.271	-1.584	50	10	IAGE	
COc1ccc(C(=O)NNC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)cc1OC	29067615	MMWNXNSUHXNOJJ-UHFFFAOYSA-N	449.508	-1.059	50	10	IAGE	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=S)N[C@@H]1CS(=O)(=O)C[C@H]1Cl	256019432	ALZUSSLEGJWAGJ-DOLQZWNJSA-N	433.961	-1.233	50	10	IAGE