smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)NCCOC(=O)[C@@H](CC(=O)O)S(=O)(=O)O	33953428	YBYOIQCGTWMYTQ-QOANIYFMSA-N	521.673	3.385	0	30	KGAC	
C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)[C@@]1(C)O	585138822	OSKAZZUZQORABG-HREOROJISA-N	659.817	3.276	0	30	KGAC	
CCCCCC[C@@H]1C=C[C@H](CCCCCCCC(=O)N(CCO)CCO)C[C@H]1C(=O)N(CCO)CCO	256086801	FAWNXBJWLYWEAG-OYUWMTPXSA-N	526.759	3.122	0	30	KGAC	
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C(C)C)N2Cc3ccccc3C2=O)cc1	211898207	HEDFFPYRFJKXQP-PZUNEJSGSA-N	532.666	3.377	0	30	KGAC	
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C	49946790	HZKJZYRLLBKBHA-CKPBXHSSSA-N	634.851	3.319	0	30	KGAC	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1cccnc1)[C@@H]2OC(C)=O)[C@]4(C)O	169292153	BDKQPFFHSCFTQW-XTHWTLMWSA-N	930.913	3.016	0	30	KGAC	in-vitro
C[C@@H]1CCO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c3C(=O)N12	221843840	RWEIORQEUUWOLH-OPAMFIHVSA-N	509.509	3.226	0	30	KGAC	
CC(C)(C)OC(=O)N1CCc2cc(Cn3nc(I)c4c(N)ncnc43)ccc2C1	2048484303	HZGDNDZCJNXTHC-UHFFFAOYSA-N	506.348	3.355	0	30	KGAC	
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](C(C)C)N2Cc3ccccc3C2=O)cc1	211898058	HEDFFPYRFJKXQP-ZKMPZPQNSA-N	532.666	3.377	0	30	KGAC	
CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)NCCOC(=O)[C@H](CC(=O)O)S(=O)(=O)O	33953430	YBYOIQCGTWMYTQ-LPJJAHQCSA-N	521.673	3.385	0	30	KGAC	
CC(C)N(C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1	328577252	LXFOLMYKSYSZQS-JBXGPMDDSA-N	562.719	3.323	0	30	KGAC	in-vitro
NC(=O)[C@@H]1CCS[C@@H]2C[C@@]3(CCCN3C(=O)Cc3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3)C(=O)N12	207889126	HBLHLJXFIPCEMW-VLUSQRCCSA-N	591.517	3.464	0	30	KGAC	
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	143372251	VFLOXJCZWDDILQ-TYKILGCBSA-N	574.630	3.144	0	30	KGAC	
COc1ccc(O[C@@H]2O[C@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H](O[C@@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)[C@@H]2N2C(=O)c3ccccc3C2=O)cc1	575124138	VOOWMOZBWMXILQ-HFDJQJSXSA-N	833.796	3.046	0	30	KGAC	
COc1ccc(NC(=O)[C@@]2(Cc3ccccc3)C(=O)CCCC(=O)N2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccccc2)c2ccccc12	150354158	KMCSYNMYDNSENF-SWTYUFHSSA-N	705.812	3.456	0	30	KGAC	
NS(=O)(=O)c1ccc(N(S(=O)(=O)c2cccc(Cl)c2)S(=O)(=O)c2cccc(Cl)c2)cc1	8636814	IQMNCLXFEUVYNG-UHFFFAOYSA-N	521.425	3.225	0	30	KGAC	
O=C(O)c1ccccc1C(=O)c1cc(I)c(O)c(I)c1O	216092685	WYCVREVGTJUESR-UHFFFAOYSA-N	510.021	3.236	0	30	KGAC	
O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1	575346858	WGEBLJONXRHDSS-UJGYHGCISA-N	652.994	3.219	0	30	KGAC	
CC(=O)O[C@H]1C[C@@H]2OC[C@@]2(OC(C)=O)[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]3(O)C[C@@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]12C)C3(C)C	575418046	UJFKTEIDORFVQS-LXXMUPDPSA-N	714.761	3.157	0	30	KGAC	in-vitro
CC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1	504737114	TYLHGIYRTFHMRN-OUYGKKDFSA-N	656.824	3.438	0	30	KGAC	
C[C@]12CC(=O)N[C@@H]1N(S(=O)(=O)c1ccccc1)[C@H](c1ccccc1OS(=O)(=O)c1ccccc1)C2	254743505	FHXOUBYDJVUAFZ-GPUOULLFSA-N	512.609	3.442	0	30	KGAC	
CC(=O)O[C@]12CO[C@@H]1[C@H]1O[C@@H]1[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	575418108	YIMIGTNUBJPFFC-IOVMITAHSA-N	805.874	3.276	0	30	KGAC	in-vitro
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(SC)cc3)c2=O)=C(C(=O)OCC)[C@H]1c1ccc(SC)cc1	95707566	ZFHDENDXJHUODG-MEPUESOJSA-N	568.742	3.384	0	30	KGAC	
CC[C@@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@H]1C(C)C)N(C)C	223532536	PFSHVBJLBKINQV-CQEYMGPISA-N	534.701	3.379	0	30	KGAC	
O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)O)cc2)c(S(=O)(=O)O)c1	44712474	UPVRELAIXKJNNU-UHFFFAOYSA-N	510.462	3.484	0	30	KGAC	
C=CCOc1c(C)c2c(c3c1C[C@H]1[C@H]4c5c(cc(C)c(OC)c5OCOC)C[C@@H]([C@H](C#N)N1[C@H]3CO)N4C)OCO2	136618107	LQURVKKEVZIXBP-KQWWLPFYSA-N	563.651	3.352	0	30	KGAC	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)C(=O)[C@H](C)[C@@H](OC)[C@@]1(C)O	575232225	DWRKNXHSSDFLOJ-OUDNEONLSA-N	761.991	3.094	0	30	KGAC	in-vitro
CO[C@H](C[C@H](C)[C@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C/C=C/C=C/Cc1cnc(C)o1)[C@]1(O)[C@H](C)C(=O)N(C)[C@]12C(=O)O[C@H]2C	256066215	AIFNQWJNODEFQR-ZQJJKWBQSA-N	683.843	3.125	0	30	KGAC	
CCC(=O)OCCS(=O)(=O)c1ccc(OC)c(N2N=C(C)[C@@H](/N=N/c3ccccc3[N+](=O)[O-])C2=O)c1	111898817	LJMNBFUCKAXZMW-VANSDEMISA-N	517.520	3.205	0	30	KGAC	
COc1ccc(C(OC[C@H]2O[C@@H](n3cc(/C=C/C(=O)NCCNC(=O)C(F)(F)F)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	150342341	MUXKOHVXAVFWNQ-CBIMAPOBSA-N	738.716	3.019	0	30	KGAC	
COC(=O)OCOc1c2n(ccc1=O)N([C@H]1c3ccc(F)cc3CSc3ccccc31)[C@@H]1COCCN1C2=O	1772768903	VUYRUGKFWDSBKD-PKTZIBPZSA-N	553.568	3.252	0	30	KGAC	
O=C(O)CCc1ccc(OC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1	22051806	OOTNIMUKQVRCGZ-SKPFHBQLSA-N	505.637	3.012	0	30	KGAC	in-vitro
CCC(=O)N1CCN(C(=O)O[C@@H]2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1	1853834	IBAUKGNDWVSETP-OAQYLSRUSA-N	520.036	3.338	0	30	KGAC	in-man
COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCNCC2)cc1)c1ccccc1	140185517	STMBVXYQKYKAOW-DQSJHHFOSA-N	525.609	3.274	0	30	KGAC	
CC(=O)O[C@]12CO[C@@H]1[C@H]1O[C@H]1[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	575418107	YIMIGTNUBJPFFC-CXLUHMDGSA-N	805.874	3.276	0	30	KGAC	in-vitro
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)[C@H](OC)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	145184437	VFLOXJCZWDDILQ-XPMOVWHWSA-N	574.630	3.144	0	30	KGAC	
C=CC(=O)OCCOC(=O)[C@](/C=C\C)(/C=C/C)C(/C=C/C)(/C=C/C)C(=O)OC[C@H](O)COC(=O)C=C	267329060	QHVWFYAKXFCZIX-QWNBAYLSSA-N	504.576	3.169	0	30	KGAC	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)NCCOCCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1C(=O)O	72130444	NQAZCDBRNFZKCC-DPPGTGKWSA-N	716.780	3.496	0	30	KGAC	in-vitro
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	95626338	OZVBMTJYIDMWIL-PAHKZJEZSA-N	654.606	3.193	0	30	KGAC	in-vitro
COCCOC(=O)c1cc(Br)c(/N=N/c2ccc(N(CCO)CCO)cc2)c([N+](=O)[O-])c1	111897248	RVDDORUQEHYZBF-GHVJWSGMSA-N	511.329	3.367	0	30	KGAC	
Cc1cc(S(=O)(=O)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c(C)cc1Cl	201199081	FDRSJZGIBSBHFB-UHFFFAOYSA-N	521.978	3.110	0	30	KGAC	
CC(C)C[C@H]1C(=O)N2c3ccccc3[C@@](O)(C[C@@H]3NC(=O)c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2N1O	3842636	SVMKNJGSJSFLSU-IWENFQHWSA-N	551.603	3.240	0	30	KGAC	
CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2ccccc2C3=O)[C@@H]1C(=O)OC	257157187	PITHJRRCEANNKJ-UCYXGLBYSA-N	795.879	3.452	0	30	KGAC	
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	95627900	NDMPLJNOPCLANR-PETVRERISA-N	768.952	3.420	0	30	KGAC	in-vitro
CC[C@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C	504726394	LGNCNVVZCUVPOT-OKHHGUDLSA-N	746.003	3.446	0	30	KGAC	
NC(=O)[C@@H]1CCS[C@@H]2C[C@]3(CCCN3C(=O)Cc3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3)C(=O)N12	207889175	HBLHLJXFIPCEMW-NFCJYOSASA-N	591.517	3.464	0	30	KGAC	
CC(=O)O[C@]12CO[C@@H]1[C@@H]1O[C@@H]1[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	575418106	YIMIGTNUBJPFFC-CQRNVTNLSA-N	805.874	3.276	0	30	KGAC	in-vitro
CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2ccccc2C3=O)[C@@H]1C(=O)OC	95749983	PITHJRRCEANNKJ-LIFZGRKTSA-N	795.879	3.452	0	30	KGAC	
CC[C@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C	504726397	LGNCNVVZCUVPOT-WVKFLRKFSA-N	746.003	3.446	0	30	KGAC	
COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2	150564565	UXPNMQCEVMBCIR-RRJCBXKSSA-N	832.135	3.232	0	30	KGAC	
CC(=O)Nc1c(I)cc(I)c(OCCO[C@@H](C)C(=O)O)c1I	95902844	VQIVOLHFBFAWBD-LURJTMIESA-N	644.969	3.327	0	30	KGAC	
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)[C@H](OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	143371851	VFLOXJCZWDDILQ-CIXDGQAGSA-N	574.630	3.144	0	30	KGAC	
CCCC[Sn](CCCC)(OC(=O)/C=C\C(=O)OCC)OC(=O)/C=C\C(=O)OCC	196003145	OSGZEAQLLRZGHT-VGKOASNMSA-L	519.179	3.354	0	30	KGAC	
CO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	72099478	WXFFEILSURAFKL-OPHJYBJGSA-N	506.507	3.027	0	30	KGAC	
C/C=C/C=C/C(=O)C1=C(O)[C@]2(C)[C@@H]3C(C(=O)/C=C/C=C/C)=C(O)C(C)=C(O)[C@]3(C)O[C@@]2(O)[C@](C)(O)C1=O	85853880	KZVOPAQDRLYEAP-DUOKTWQOSA-N	512.555	3.293	0	30	KGAC	
C[C@@H](SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1cccc(COC(=O)CNC(=O)[C@@H](C)SC(=O)c2ccccc2)n1	95627845	ZMRSCEGEIMGQPR-NHCUHLMSSA-N	637.736	3.325	0	30	KGAC	
C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)[C@]1(C)O	585138820	OSKAZZUZQORABG-DWMRLSBVSA-N	659.817	3.276	0	30	KGAC	
CC(C)C(=O)OCc1cccc(OC(=O)[C@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1	3604329	MGKUHWMKIYHWOJ-WMTXJRDZSA-N	510.612	3.081	0	30	KGAC	
C=CC(=O)OCCOC(=O)[C@](/C=C\C)(/C=C/C)C(/C=C/C)(/C=C/C)C(=O)OC[C@@H](O)COC(=O)C=C	267329055	QHVWFYAKXFCZIX-NAKUXYNHSA-N	504.576	3.169	0	30	KGAC	
CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]123	95817103	NAIODHJWOHMDJX-LSSOVWOPSA-N	507.627	3.061	0	30	KGAC	
CC(C)C[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1	1774020893	TYLHGIYRTFHMRN-LBFZIJHGSA-N	656.824	3.438	0	30	KGAC	
COc1ccc(O[C@@H]2O[C@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O[C@@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)[C@@H]2N2C(=O)c3ccccc3C2=O)cc1	575124133	VOOWMOZBWMXILQ-FBCYWRGGSA-N	833.796	3.046	0	30	KGAC	
CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1	210039201	UUPZYAHONNHULX-FXWWNYPBSA-N	576.738	3.140	0	30	KGAC	
Cn1cc(-c2ccc(S(=O)(=O)[C@H]3C[C@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1	213209262	KXAAIORSMACJSI-FUHWJXTLSA-N	603.545	3.364	0	30	KGAC	
Cc1cn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O	823405	BJGXIHNHRIWKHA-XLXZRNDBSA-N	570.554	3.051	0	30	KGAC	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@H](C)C(=O)[C@H](C)[C@@H](OC)[C@]1(C)O	267324822	DWRKNXHSSDFLOJ-BGVJNBJNSA-N	761.991	3.094	0	30	KGAC	in-vitro
COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)CCN(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	22448680	KLCCMMSKRMSMKI-QVNMXXJYSA-N	512.603	3.040	0	30	KGAC	investigational
CC(C)(C)C(=O)OC[C@H](O)[C@@H]1O[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C	22066919	QKVPHRSJRTWUAC-JCECYMMASA-N	516.628	3.167	0	30	KGAC	
C[C@H](SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1cccc(COC(=O)CNC(=O)[C@@H](C)SC(=O)c2ccccc2)n1	95627844	ZMRSCEGEIMGQPR-OYRHEFFESA-N	637.736	3.325	0	30	KGAC	
CCOc1cc(C(=O)O[C@H](CN2CCOCC2)Cn2ncc3c(OC)c(OC)c(OC)cc3c2=O)cc(OCC)c1OCC	95842793	XOXHKWIAGMSQRS-OAQYLSRUSA-N	615.680	3.176	0	30	KGAC	
O=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(/C=C/C=C/c3ccccc3)C=CC1=C2)NCCN1C(=O)C=CC1=O	953087219	YPTVPBNWROLSKT-KBXRYBNXSA-N	514.341	3.332	0	30	KGAC	
CC(C)(C)OC(=O)CC[C@@H]1NC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C1=O	3966139	VOKMKEISLWSWOO-WZOHSFFVSA-N	503.555	3.360	0	30	KGAC	
N[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)CN2CC[C@H](OC(=O)c3ccccc3)[C@H]12	100047848	JLRQRQNTDZFPHV-FZPKUJNRSA-N	500.551	3.078	0	30	KGAC	
CCn1c(=O)c(-c2cc3c[nH]c(=Nc4ccc(N5CCN(C)CC5)cc4)nc3n(CC)c2=O)cc2c[nH]c(=Nc3ccc(N4CCN(C)CC4)cc3)nc21	504595295	QUSKOBCXDBBDKI-UHFFFAOYSA-N	726.890	3.438	0	30	KGAC	
CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)NCCOC(=O)[C@H](CC(=O)O)S(=O)(=O)O	33953431	YBYOIQCGTWMYTQ-HYVMVLATSA-N	521.673	3.385	0	30	KGAC	
CCN(C(C)=O)c1c(I)c(N)c(I)c(C(=O)O)c1I	59819466	KDBIQFLIAZAGBU-UHFFFAOYSA-N	599.932	3.154	0	30	KGAC	
CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1	575192118	LXFOLMYKSYSZQS-ZHDLSEHESA-N	562.719	3.323	0	30	KGAC	
CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCN1C(=O)C=CC1=O	1857792234	ACRMADURFCYBAU-YTTGMZPUSA-N	585.613	3.384	0	30	KGAC	
C[C@H]1CCO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c3C(=O)N12	221843909	RWEIORQEUUWOLH-KSFYIVLOSA-N	509.509	3.226	0	30	KGAC	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccc(O)cc3)C(C)=C1C2(C)C	263590091	XKSMHFPSILYEIA-YUKVPPSFSA-N	869.917	3.441	0	30	KGAC	
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1C(=O)CCC(=O)[C@]1(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	201680188	YHAMHXCRXMIDJB-ITAFUGMPSA-N	643.697	3.039	0	30	KGAC	
CC1=NN(CC(=O)O)C(=O)[C@H]1/N=N/c1ccc(NC(=O)c2ccc3nc(Cl)c(Cl)nc3c2)c(S(=O)(=O)O)c1	223460899	BTBCRJXUMLTQAZ-KUVOYMNCSA-N	580.366	3.191	0	30	KGAC	
CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)/C=C/[C@H]1C	256067583	LSYAYTGVPHMMBZ-QQYDOPOESA-N	720.941	3.102	0	30	KGAC	
CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	255285003	YQLCUPUXBKOMCZ-PYZGANRSSA-N	518.691	3.153	0	30	KGAC	
C[C@]12CC(=O)N[C@H]1N(S(=O)(=O)c1ccccc1)[C@H](c1ccccc1OS(=O)(=O)c1ccccc1)C2	33916873	FHXOUBYDJVUAFZ-TUSQITKMSA-N	512.609	3.442	0	30	KGAC	
O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1	575346859	WGEBLJONXRHDSS-YAIYITFYSA-N	652.994	3.219	0	30	KGAC	
Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(N5CCOCC5)n4)c3c2O)c(S(=O)(=O)O)c1	232024051	IHHIREPRLXVLGY-NVQSTNCTSA-N	716.132	3.428	0	30	KGAC	
C[C@H]1Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1	257769503	ZIOHDYUFQITWAX-RHQZKXFESA-N	646.642	3.364	0	30	KGAC	
O=C(O)[C@H]1CCCC[C@]1(C[C@H](C[C@]1(C(=O)O)CCCC[C@H]1C(=O)O)[C@]1(C(=O)O)CCCC[C@@H]1C(=O)O)C(=O)O	267327638	NIRONANMYKBFBA-VCMDLADWSA-N	554.589	3.420	0	30	KGAC	
O=C(O)[C@H]1CCCC[C@]1(C[C@H](C[C@]1(C(=O)O)CCCC[C@H]1C(=O)O)[C@]1(C(=O)O)CCCC[C@H]1C(=O)O)C(=O)O	267327634	NIRONANMYKBFBA-OTUGWWRRSA-N	554.589	3.420	0	30	KGAC	
COC(=O)[C@@H]1C[C@@H]2c3cc(OS(=O)(=O)c4ccccc4)ccc3N(S(=O)(=O)c3ccccc3)[C@@H]2N1C(=O)OC	100107216	LFJXCIYSZDMPQE-NHTMILBNSA-N	572.617	3.087	0	30	KGAC	
CC(=O)OC[C@@H]1O[C@H](Sc2ccccc2)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O	255963705	AZDNCEYOFMNMSH-ZWJWXYIHSA-N	572.847	3.395	0	30	KGAC	
Cc1ccc(S(=O)(=O)NC(=O)NC[C@@H](OC(=O)NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1	8636554	KFMIKONJZNWMLY-JOCHJYFZSA-N	531.612	3.148	0	30	KGAC	
COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H](C(=O)N(C)C)[C@@H]3c2ccccc2)cc1	45372136	DAPAQENNNINUPW-XGYKJSHBSA-N	505.567	3.051	0	30	KGAC	biogenic
COc1cc([C@@H]2[C@@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(=O)c2ccccc2)cc2c1OCO2	2265351746	JZSXMPJOWJRZAM-BCISXIGNSA-N	542.537	3.178	0	30	KGAC	
COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H]3c2ccccc2)cc1	45372132	DAPAQENNNINUPW-ZFMPLNLCSA-N	505.567	3.051	0	30	KGAC	biogenic
N[C@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O	45331653	CPCJBZABTUOGNM-GFCCVEGCSA-N	525.080	3.348	0	30	KGAC	endogenous,in-man
COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@@H]4COc4cccnc4)ccc32)cc1	96330693	XDHJBIYJRNFDKS-LJQANCHMSA-N	507.568	3.052	0	30	KGAC	
Cc1[nH]c(/C=C2\C(=O)Nc3cc(S(=O)(=O)N4CCc5ccccc54)ccc32)c(C)c1C(=O)N1CCN(C)CC1	2265328752	NSVRLHHVNSGIOW-QJOMJCCJSA-N	545.665	3.263	0	30	KGAC	
CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)[C@H]1C[C@@H](CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1	575192117	LXFOLMYKSYSZQS-VDDTZORCSA-N	562.719	3.323	0	30	KGAC	
CC(C)(C)C(=O)OC[C@H]1O[C@H](N)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C	44608698	IPRZVEFFDTWBGV-ICUGJSFKSA-N	515.644	3.133	0	30	KGAC	
NS(=O)(=O)c1ccc(Nc2ccc(Nc3ccc(Nc4ccc(S(N)(=O)=O)cc4[N+](=O)[O-])cc3S(=O)(=O)O)cc2)c([N+](=O)[O-])c1	195803015	MLOVXTFKTATMKP-UHFFFAOYSA-N	679.671	3.275	0	30	KGAC	
CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1NS(=O)(=O)c1cccc2cccnc12	8626497	HPEIYBARCODQPC-UHFFFAOYSA-N	504.561	3.263	0	30	KGAC	
O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1	575346857	WGEBLJONXRHDSS-DJNSEWAMSA-N	652.994	3.219	0	30	KGAC	
CCOC(=O)C1=C([C@H](OCCN)C(=O)c2ccccc2C(=O)O)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	2265362205	GYNOYQHLMOPIQZ-BWKNWUBXSA-N	556.999	3.216	0	30	KGAC	
CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)N5CCOCC5)CCC[C@]4(C)[C@H]2C[C@@H]1[C@H]1C(=O)N(CCO)C(=O)[C@H]13	4216671	YBWSFBMTGQZOMO-JKMJZXPOSA-N	512.691	3.264	0	30	KGAC	in-man
COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@]3(C)[C@H]1OC(=O)[C@@](O)(CCC(C)C)CC(=O)O)OCO4	199964749	HDKODTXAQXSCGG-VWEWBFCZSA-N	515.603	3.161	0	30	KGAC	
C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)C[C@@H](O)[C@@]1(C)O	585138823	OSKAZZUZQORABG-IVUNHVMVSA-N	659.817	3.276	0	30	KGAC	
COC(=O)c1cnc(N2CCCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc1C(F)(F)F	1032154	VEIKGDIUELZVIB-UHFFFAOYSA-N	512.432	3.202	0	30	KGAC	
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	150608084	RUTLSXBFPVGFFZ-ZYADHFCISA-N	858.031	3.179	0	30	KGAC	
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12	252540206	OZVBMTJYIDMWIL-GPJVDFKCSA-N	654.606	3.193	0	30	KGAC	in-vitro
CC(=O)OC[C@H]1O[C@@H](Oc2c(Br)cc(Br)cc2Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	95660853	QQLSQKBJOXHUDS-PKOFMYQESA-N	661.090	3.436	0	30	KGAC	
CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	42835783	KEEQQEKLEZRLDS-FLGSVKSYSA-N	514.615	3.343	0	30	KGAC	
C[C@H]1O[C@@H](O[C@H]2[C@@H](OC=O)C[C@H](O[C@H]3[C@@H](OC=O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)[C@@H](OC=O)C[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](OC=O)[C@@H]1OC=O	261506589	DOMHWKQEPDYUQX-LJAQBGIBSA-N	920.999	3.122	0	30	KGAC	in-man
CNC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(C)C	114795597	UVQJGJZZUNOHCX-ZDEZRRDYSA-N	581.739	3.413	0	30	KGAC	in-vitro
CCCCOCCOCCOCCOC(=O)CC[C@@H](CCOCCOCCOCCCC)C(=O)O	238790216	WDGLAZSBMZIIJY-QHCPKHFHSA-N	508.649	3.101	0	30	KGAC	
CCOc1ccc(Cc2cc([C@@]3(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1	605699622	OMBLJJPPUPOGKG-XYPQWYOHSA-N	593.025	3.232	0	30	KGAC	
CO[C@H](C[C@H](C)[C@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C/C=C/C=C/Cc1cnc(C)o1)[C@]1(O)[C@H](C)C(=O)N(C)[C@]12C(=O)O[C@@H]2C	256066214	AIFNQWJNODEFQR-WLKDIHBUSA-N	683.843	3.125	0	30	KGAC	
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	208050736	OZVBMTJYIDMWIL-PITISJKFSA-N	654.606	3.193	0	30	KGAC	
Cc1ccc(NC(=O)NC(C)(C)c2cccc(NC3=CC(=O)N([C@@H]4CCC(=O)NC4=O)C3=O)c2)cc1Cl	2112817473	YKFHBIMJVFQOQL-HXUWFJFHSA-N	523.977	3.175	0	30	KGAC	
CCCCCC[C@@H]1C=C[C@@H](CCCCCCCC(=O)N(CCO)CCO)C[C@H]1C(=O)N(CCO)CCO	256086805	FAWNXBJWLYWEAG-ZONZVBGPSA-N	526.759	3.122	0	30	KGAC	
CO[C@@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)[C@@H]3C[C@H]3O[C@]32[C@H]1O	605705326	MKTMIPAPOLDOQT-BTQIBNFZSA-N	502.648	3.202	0	30	KGAC	
C[C@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c3C(=O)N12	221843783	RWEIORQEUUWOLH-AOMKIAJQSA-N	509.509	3.226	0	30	KGAC	
O=C(O)CCOCCOCCOCCOCCNC(=O)c1ccc(NC(=O)O[C@@H]2CC/C=C/CCC2)cc1	2265352365	VMSQJAMYXLIANS-FICSVKCPSA-N	536.622	3.395	0	30	KGAC	
C#C[C@]1(O[C@H]2O[C@H](C(=O)OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C	97978343	RFLHCSWBTWOZAI-AGMALRQMSA-N	614.688	3.210	0	30	KGAC	
COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	100104159	RWIIURMGSYIIES-LLNGEMMXSA-N	562.594	3.467	0	30	KGAC	
CCOc1ccc(Cc2cccc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)cc1	198782794	ZVAGPGLAZMVPCD-ZCCUTQAASA-N	542.581	3.474	0	30	KGAC	
CCO[C@@H]1CN([C@H]2CC[C@@](O)(c3ccc4c(c3)OCO4)CC2)C[C@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1	1081020852	MZEOSVPWMSEFPW-LAGJCNCRSA-N	577.600	3.200	0	30	KGAC	
C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C	255272785	VEFSVJGWJQPWFS-QGQFRZOVSA-N	806.987	3.031	0	30	KGAC	
CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)/C=C/[C@@H]1C	256067590	LSYAYTGVPHMMBZ-XMAKLHBGSA-N	720.941	3.102	0	30	KGAC	
C[C@]12CC(=O)N[C@H]1N(S(=O)(=O)c1ccccc1)[C@@H](c1ccccc1OS(=O)(=O)c1ccccc1)C2	33916872	FHXOUBYDJVUAFZ-ZODMCCGTSA-N	512.609	3.442	0	30	KGAC	
CC(=O)Nc1ccc(N(I)C(C)=O)cc1N(I)C(C)=O	223652043	QVGCVHFUIDKIEZ-UHFFFAOYSA-N	501.062	3.051	0	30	KGAC	
C[C@H]1CC(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O1	257769502	ZIOHDYUFQITWAX-NNIGNNQHSA-N	646.642	3.364	0	30	KGAC	
COc1cccc2sc(NS(=O)(=O)CS(=O)(=O)Nc3nc4c(OC)cccc4s3)nc12	3118276	ZDKHYDSZDNDOCI-UHFFFAOYSA-N	500.605	3.064	0	30	KGAC	
CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC	888086869	UMRRDXVUROEIKJ-BEOMBHOOSA-N	795.035	3.008	0	30	KGAC	
CCCCCC[C@@H]1C=C[C@@H](CCCCCCCC(=O)N(CCO)CCO)C[C@@H]1C(=O)N(CCO)CCO	38648285	FAWNXBJWLYWEAG-PFBJBMPXSA-N	526.759	3.122	0	30	KGAC	
O=C(O)CCOCCOCCOCCOCCNC(=O)c1ccc(NC(=O)O[C@H]2CC/C=C/CCC2)cc1	2265352366	VMSQJAMYXLIANS-NIJNPSKESA-N	536.622	3.395	0	30	KGAC	
C[C@@]1(O)[C@@H](n2ccc(=NC(=O)c3ccccc3)nc2O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	504786430	HDORPKUMVBVUIY-LFDVOJTOSA-N	569.570	3.061	0	30	KGAC	
COc1ccc(S(=O)(=O)N[C@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1	113460000	CXHCNOMGODVIKB-RUZDIDTESA-N	595.726	3.083	0	30	KGAC	
CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O)[C@H]1C[C@@H](CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1	575192116	LXFOLMYKSYSZQS-LXSMCKKHSA-N	562.719	3.323	0	30	KGAC	
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](C(=O)NCc3ccccc3)C2)cc(OC)c1OC	3935346	HRVNKVXEICFVIB-QHCPKHFHSA-N	607.660	3.021	0	30	KGAC	
COc1ccc(C(OC[C@H]2O[C@@H](N3CCC(=O)NC3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	101151072	FXHHGAIXENUYHF-ZRRKCSAHSA-N	532.593	3.430	0	30	KGAC	
CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(N(C)CC(=O)O)c2F)c1	1902827	NPNSVNGQJGRSNR-UHFFFAOYSA-N	526.500	3.147	0	30	KGAC	in-man
CC(C)(C)C(=O)OC[C@H](O)[C@@H]1O[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C	44964167	QKVPHRSJRTWUAC-ATIWLJMLSA-N	516.628	3.167	0	30	KGAC	
Nc1[nH]c(=S)[nH]c(=O)c1C(c1cn(-c2ccccc2)nc1-c1ccccc1)c1c(N)[nH]c(=S)[nH]c1=O	12340712	IEFGWMVBZCOAKE-UHFFFAOYSA-N	516.612	3.376	0	30	KGAC	
COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(N(S(C)(=O)=O)S(C)(=O)=O)c2F)n1	1774020844	CFQBGCTYPNYOHG-AWEZNQCLSA-N	618.113	3.263	0	30	KGAC	
CN(C(=O)CCCC(=O)O)c1c(I)cc(I)c(N)c1I	4216608	QIFJTEYRIMDFPK-UHFFFAOYSA-N	613.959	3.300	0	30	KGAC	in-man
O=C(NCCCOc1cccc(CN2CCCCC2)c1)C12C3[C@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2	256967767	UFXPVXIUMFFFED-RFBMCJQCSA-N	529.475	3.186	0	30	KGAC	
CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1cccc(N(CCCl)CCCl)c1)NC(=O)[C@@H]1CCCN1	135973205	VBZNKZMPUTWKEG-GSDHBNRESA-N	595.543	3.180	0	30	KGAC	
C#C[C@]1(O[C@H]2O[C@H](C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C	97978342	RFLHCSWBTWOZAI-INILBKRASA-N	614.688	3.210	0	30	KGAC	
COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@]3(C)[C@H]1OC(=O)[C@](O)(CCC(C)C)CC(=O)O)OCO4	199964789	HDKODTXAQXSCGG-WHENYANWSA-N	515.603	3.161	0	30	KGAC	
O=C(NCCCOc1cccc(CN2CCCCC2)c1)[C@]12[C@H]3[C@@H]4[C@@H]1[C@@H]1[C@@H]2[C@@H]3[C@]1(Br)C41OCCO1	256967763	UFXPVXIUMFFFED-DQPOWASLSA-N	529.475	3.186	0	30	KGAC	
C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2C[C@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)C[C@@H](O)[C@]1(C)O	585138821	OSKAZZUZQORABG-GJRIMNNWSA-N	659.817	3.276	0	30	KGAC	
COC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)Nc1ccc(OCc2ccccc2)cc1	8636598	YAXVLOOCAXNWOG-NRFANRHFSA-N	522.583	3.475	0	30	KGAC	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@H](C)C(=O)[C@H](C)[C@@H](OC)[C@@]1(C)O	575232228	DWRKNXHSSDFLOJ-POPVRARSSA-N	761.991	3.094	0	30	KGAC	in-vitro
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	90160644	GIQXKAXWRLHLDD-VYACWCJYSA-N	552.705	3.424	0	30	KGAC	in-vitro
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12	252540205	OZVBMTJYIDMWIL-DHGHQGNKSA-N	654.606	3.193	0	30	KGAC	
CCOC(=O)CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1N1C(=O)c2ccccc2C1=O	575416036	OZILGRHVKAHOTM-IGZBVNRMSA-N	619.664	3.113	0	30	KGAC	
O=C(NN=Cc1ccc(Cl)cc1)C1=NO[C@H]2COC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)OC[C@@H]12	8762167	USHWITWEJNKPFU-RTWAWAEBSA-N	513.938	3.113	0	30	KGAC	
CCOC(=O)CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O	77292233	OZILGRHVKAHOTM-CXYMUDLESA-N	619.664	3.113	0	30	KGAC	in-vitro
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	90160642	GIQXKAXWRLHLDD-TZIIKMFMSA-N	552.705	3.424	0	30	KGAC	
CC[C@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](C(C)C)N(C)C)C(C)C	504726395	LGNCNVVZCUVPOT-RRGNAVGRSA-N	746.003	3.446	0	30	KGAC	
O=C(NN=Cc1ccc(Cl)cc1)C1=NO[C@H]2COC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)OC[C@H]12	8762165	USHWITWEJNKPFU-SFTDATJTSA-N	513.938	3.113	0	30	KGAC	
C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@](F)(COC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O	220866760	KHMMACPSXZNZQX-MPOKNQLQSA-N	588.544	3.430	0	30	KGAC	
CC1=NN(CC(=O)O)C(=O)[C@@H]1/N=N/c1ccc(NC(=O)c2ccc3nc(Cl)c(Cl)nc3c2)c(S(=O)(=O)O)c1	223460829	BTBCRJXUMLTQAZ-HEMLFMHRSA-N	580.366	3.191	0	30	KGAC	
Nc1ccc(/C=C/c2ccc(-n3nc4cc(S(=O)(=O)O)c5ccccc5c4n3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	100051082	XQKZTBOOQODQOQ-AATRIKPKSA-N	602.628	3.066	0	30	KGAC	
CC(=O)OC[C@@H]1O[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	142709728	YOHBOWGRGQAKAT-QAETUUGQSA-N	524.151	3.430	0	30	KGAC	
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)C(=O)[C@H](C)[C@@H](OC)[C@]1(C)O	267324833	DWRKNXHSSDFLOJ-YJYHVOLESA-N	761.991	3.094	0	30	KGAC	in-vitro
CC(C)[C@@H](CN(Cc1ccccc1)C[C@@H](NS(=O)(=O)C(F)(F)F)C(C)C)NS(=O)(=O)C(F)(F)F	100129143	MZSGSDKUCWWFJY-IAGOWNOFSA-N	541.580	3.416	0	30	KGAC	
Cc1cc(N2CCN([C@H]3C[C@H](C(=O)N4CCSC4)N(C(=O)OC(C)(C)C)C3)CC2)n(-c2ccccc2)n1	144625864	PMBLBXYTGVIKEP-XZOQPEGZSA-N	526.707	3.214	0	30	KGAC	
CCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@]13OC(C)=O	263589890	SXPIMOCRRJUHJY-SNZJETCOSA-N	819.901	3.222	0	30	KGAC	
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)C(C)(C)C)cc1	1857524168	JVGJQSZGDYFSKY-FFTPJAJHSA-N	807.020	3.432	0	30	KGAC	
CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2ccccc2C3=O)[C@H]1C(=O)OC	257157188	PITHJRRCEANNKJ-ZKADNDQVSA-N	795.879	3.452	0	30	KGAC	
O=C(Nc1ccc(NC(=O)c2cc(N3CCN(CCOCCO)CC3)ncc2Cl)cn1)c1cccc(Cl)c1	100532115	NFTNLZWGEGFXNY-UHFFFAOYSA-N	559.454	3.419	0	30	KGAC	
CC(C)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1	1774020892	TYLHGIYRTFHMRN-CKOYEXALSA-N	656.824	3.438	0	30	KGAC	
CC(C)(C)C(=O)OC[C@@H](O)[C@@H]1O[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C	77319306	QKVPHRSJRTWUAC-DISONHOPSA-N	516.628	3.167	0	30	KGAC	in-vitro
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(SC)cc3)c2=O)=C(C(=O)OCC)[C@@H]1c1ccc(SC)cc1	95707568	ZFHDENDXJHUODG-LSSXRZCCSA-N	568.742	3.384	0	30	KGAC	
O=C(NCCCOc1cccc(CN2CCCCC2)c1)[C@@]12[C@@H]3[C@H]4[C@@H]1[C@@H]1[C@H]2[C@H]3[C@@]1(Br)C41OCCO1	256967771	UFXPVXIUMFFFED-WDUHMMDNSA-N	529.475	3.186	0	30	KGAC	
CCCCOCCOCCOCCOC(=O)CC[C@H](CCOCCOCCOCCCC)C(=O)O	238790217	WDGLAZSBMZIIJY-HSZRJFAPSA-N	508.649	3.101	0	30	KGAC	
O=C(O)[C@H]1CCCC[C@]1(C[C@H](C[C@]1(C(=O)O)CCCC[C@H]1C(=O)O)[C@@]1(C(=O)O)CCCC[C@H]1C(=O)O)C(=O)O	267327629	NIRONANMYKBFBA-OTRUOYNASA-N	554.589	3.420	0	30	KGAC	
CO[C@H](C[C@H](C)[C@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C/C=C/C=C/Cc1cnc(C)o1)[C@]1(O)[C@H](C)C(=O)N(C)[C@@]12C(=O)O[C@H]2C	256066213	AIFNQWJNODEFQR-VMUHDJAJSA-N	683.843	3.125	0	30	KGAC	
CCC(=O)OCCS(=O)(=O)c1ccc(OC)c(N2N=C(C)[C@H](/N=N/c3ccccc3[N+](=O)[O-])C2=O)c1	111898821	LJMNBFUCKAXZMW-ZGBROZEESA-N	517.520	3.205	0	30	KGAC	
Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCC(=O)O)C(C)(C)C)cc1	2265385279	ARKOTBKOUOXZKJ-DTHKZBPFSA-N	558.701	3.043	0	30	KGAC	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)[C@@H](O)[C@]1(C)O	725435300	MMVWPYXQRNHIJB-YFJLQBARSA-N	909.577	3.217	0	30	KGAC	
CCOC(=O)CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1N1C(=O)c2ccccc2C1=O	100218615	OZILGRHVKAHOTM-FTXDVTQTSA-N	619.664	3.113	0	30	KGAC	
COc1ccccc1[C@@H](Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1	221825449	HSRWXLIYNCKHRZ-HXUWFJFHSA-N	568.652	3.354	0	30	KGAC	
COc1cc(/C=C/C(=O)N2CCN(C[C@H](O)COc3ccc(C(=O)OCCC(C)C)c4c3OCCO4)CC2)cc(OC)c1OC	111455627	BYACLYDBJDQHHY-OKHPUOTASA-N	628.719	3.284	0	30	KGAC	
CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OCC(=O)c2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1OC(=O)c1ccccc1	94303150	LZIGGMMKYBMLGA-LSPWVGJGSA-N	752.773	3.145	0	30	KGAC	in-vitro
O=C(NCCCOc1cccc(CN2CCCCC2)c1)C12C3[C@@H]4[C@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2	100041447	UFXPVXIUMFFFED-HAJMNSSBSA-N	529.475	3.186	0	30	KGAC	
CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2ccccc2C3=O)[C@H]1C(=O)OC	257157186	PITHJRRCEANNKJ-BWASTZHZSA-N	795.879	3.452	0	30	KGAC	
CC(=O)Nc1c(I)cc(I)c(OCCO[C@H](C)C(=O)O)c1I	95902845	VQIVOLHFBFAWBD-ZCFIWIBFSA-N	644.969	3.327	0	30	KGAC	
CC(C)C[C@@H]1C(=O)N2CCC[C@H]2[C@@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	71928210	OZVBMTJYIDMWIL-DUPAAZSRSA-N	654.606	3.193	0	30	KGAC	in-man
CC[C@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C)C(C)C	504726396	LGNCNVVZCUVPOT-WCGIZLPTSA-N	746.003	3.446	0	30	KGAC	
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1Cl	8637238	FPMQPCOPGADDAK-UHFFFAOYSA-N	509.997	3.307	0	30	KGAC	
O=C(NN=Cc1ccc(Cl)cc1)C1=NO[C@@H]2COC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)OC[C@@H]12	8762168	USHWITWEJNKPFU-NHCUHLMSSA-N	513.938	3.113	0	30	KGAC	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	299803561	YJWIJKXVZMWBCT-GNADVCDUSA-N	553.358	3.064	0	30	KGAC	
C[C@@H](/C=C/[C@H](C)C(C)(C)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@H](O)C[C@H](O)C3)CCC[C@@]21C	575232036	AZJXNIVOZPYUJN-FEFFHNCYSA-N	592.770	3.477	0	30	KGAC	
C[C@@H](/C=C/[C@H](C)C(C)(C)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@H](O)C[C@H](O)C3)CCC[C@@]21C	575232037	AZJXNIVOZPYUJN-MBWOPYRVSA-N	592.770	3.477	0	30	KGAC	
COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](C(=O)NCc3ccccc3)C2)cc(OC)c1OC	14242985	HRVNKVXEICFVIB-HSZRJFAPSA-N	607.660	3.021	0	30	KGAC	
C[C@@H](/C=C/[C@H](C)C(C)(C)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@H](O)C[C@H](O)C3)CCC[C@@]21C	102210900	AZJXNIVOZPYUJN-YZTMKDNUSA-N	592.770	3.477	0	30	KGAC	
O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4ccc(N5C[C@@H](CO)OC5=O)cc4F)CC3)c(F)cc2c1=O	114057258	XWFCFMXQTBGXQW-SFHVURJKSA-N	585.560	3.041	0	30	KGAC	
CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@H](CO)C(=O)OC	888086871	UMRRDXVUROEIKJ-NVCDYGDZSA-N	795.035	3.008	0	30	KGAC	
O=C(CCN1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1	95749406	AILIFXGIJMZTLC-UHFFFAOYSA-N	531.505	3.160	0	30	KGAC	
O=S(=O)(O)c1cc(Nc2nc(Cl)nc(N3CCOCC3)n2)ccc1/C=C/c1ccc(Nc2nc(Cl)nc(N3CCOCC3)n2)cc1S(=O)(=O)O	150361328	KFDYZSPFVRTLML-OWOJBTEDSA-N	767.634	3.188	0	30	KGAC	
CC(=O)OC[C@@H]1O[C@H](Sc2ccccc2)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	255963703	AZDNCEYOFMNMSH-UURKPOQGSA-N	572.847	3.395	0	30	KGAC	
CC(C)N(C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1	328577251	LXFOLMYKSYSZQS-CWRKIPGUSA-N	562.719	3.323	0	30	KGAC	in-vitro
COC(=O)Cc1ccc(OC[C@@H](O)CN(CCCn2c(=O)[nH]c3ccccc32)Cc2ccccc2)cc1	38635678	NWMKNCIEMYYFLY-DEOSSOPVSA-N	503.599	3.377	0	30	KGAC	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@H](CC[C@@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C	38141744	DGIGXLXLGBAJJN-CKWKLXOWSA-N	560.728	3.293	0	30	KGAC	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)CC4(CCCC4)C3=O)c(Cl)c2)CC1	1048472	AIMVCXFFDRGLFC-UHFFFAOYSA-N	512.028	3.405	0	30	KGAC	
COC(=O)CSC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1CN1CCN(c2c(C)cccc2C)CC1	1386678	PLQDNKOFMBOFJF-UHFFFAOYSA-N	522.627	3.257	0	30	KGAC	
COCCN(CCOC)c1cc(NC(C)=O)c(-n2nc3c(Br)cc(N)c(Cl)c3n2)cc1OC	95866304	SIVDBALHJJBGLN-UHFFFAOYSA-N	541.834	3.485	0	30	KGAC	
CC1=C[C@H]2O[C@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]([C@@H](C)O)OCC/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1	136982915	KEEQQEKLEZRLDS-XRTQXAAWSA-N	514.615	3.343	0	30	KGAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	90160643	GIQXKAXWRLHLDD-SGUVCITFSA-N	552.705	3.424	0	30	KGAC	
CCC(=O)N1CCN(C(=O)O[C@H]2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1	1481925	IBAUKGNDWVSETP-NRFANRHFSA-N	520.036	3.338	0	30	KGAC	in-man
CC(=O)OC[C@@H]1O[C@H](Sc2ccccc2)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H]1OC(C)=O	255963702	AZDNCEYOFMNMSH-BRIYLRKRSA-N	572.847	3.395	0	30	KGAC	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCOCCOCCOCCCNC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	607710811	NSWZRMACVXOYNL-RKNDVXSYSA-N	783.945	3.157	0	30	KGAC	
CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]12C)C3(C)C	605693805	ONJGHPJYUCCBGB-KWIOUIIFSA-N	735.827	3.002	0	30	KGAC	
CCCCN1Cc2c(n(CC(=O)Nc3ccc4c(c3)OCCO4)c3cc(-c4ccccc4)nn3c2=O)C1=O	8636659	LZJIGLWTMVIJQP-UHFFFAOYSA-N	513.554	3.329	0	30	KGAC	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	195807580	HONCSONTYULELN-YLOAKAIZSA-N	785.984	3.290	0	30	KGAC	
Cc1ccc(NC(=O)NC(C)(C)c2cccc(NC3=CC(=O)N([C@H]4CCC(=O)NC4=O)C3=O)c2)cc1Cl	2112817472	YKFHBIMJVFQOQL-FQEVSTJZSA-N	523.977	3.175	0	30	KGAC	
C[C@]12CC(=O)N[C@@H]1N(S(=O)(=O)c1ccccc1)[C@@H](c1ccccc1OS(=O)(=O)c1ccccc1)C2	229692745	FHXOUBYDJVUAFZ-SDUSCBPUSA-N	512.609	3.442	0	30	KGAC	
CC(=O)O[C@]12CO[C@@H]1[C@@H]1O[C@H]1[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	575418109	YIMIGTNUBJPFFC-RRQDKVTGSA-N	805.874	3.276	0	30	KGAC	in-vitro
Cn1cc(-c2ccc(S(=O)(=O)[C@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1	213209327	KXAAIORSMACJSI-WMZOPIPTSA-N	603.545	3.364	0	30	KGAC	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1cccnc1)[C@@H]2OC(C)=O)[C@]4(C)O	169292155	BDKQPFFHSCFTQW-HXZRTAMTSA-N	930.913	3.016	0	30	KGAC	in-vitro
CC(C)=CCC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C	255280989	XNGXWSFSJIQMNC-AQRNBTTRSA-N	638.883	3.296	0	30	KGAC	
CC(C)(C)C(=O)OC[C@H](O)[C@@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C	22066926	QKVPHRSJRTWUAC-AVEIZBFRSA-N	516.628	3.167	0	30	KGAC	
CCOc1ccc(Cc2cc([C@]3(O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1	116912102	OMBLJJPPUPOGKG-RQKPWJHBSA-N	593.025	3.232	0	30	KGAC	
C=CC(=O)OCCOC(=O)[C@@](/C=C\C)(/C=C/C)C(/C=C/C)(/C=C/C)C(=O)OC[C@H](O)COC(=O)C=C	267329063	QHVWFYAKXFCZIX-YNYRTZGMSA-N	504.576	3.169	0	30	KGAC	
CC(C)N(C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1	328577253	LXFOLMYKSYSZQS-QEGQWTMTSA-N	562.719	3.323	0	30	KGAC	in-vitro
O=C1CC2(CCCC2)C(=O)N1c1ccc(S(=O)(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1Cl	1048414	QVZMSQCFPMLPHT-UHFFFAOYSA-N	557.982	3.483	0	30	KGAC	
CCCCOC(=O)[C@@H](CSSC[C@H](NC(=O)C(F)(F)F)C(=O)OCCCC)NC(=O)C(F)(F)F	140199603	VOZVGCFMNAICLP-TXEJJXNPSA-N	544.536	3.149	0	30	KGAC	
C=CC(=O)OCCOC(=O)[C@@](/C=C\C)(/C=C/C)C(/C=C/C)(/C=C/C)C(=O)OC[C@@H](O)COC(=O)C=C	267329058	QHVWFYAKXFCZIX-PAMLFOLPSA-N	504.576	3.169	0	30	KGAC	
CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@H](CO)C(=O)OC	888086870	UMRRDXVUROEIKJ-BFTBKTNJSA-N	795.035	3.008	0	30	KGAC	
COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(O)c3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](OC(C)=O)[C@@]21O	101255337	MIDNNAQHKCLBSH-ZTLBFRGQSA-N	563.603	3.327	0	30	KGAC	
Cc1ccc(S(=O)(=O)NC(=O)NC[C@H](OC(=O)NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1	8636553	KFMIKONJZNWMLY-QFIPXVFZSA-N	531.612	3.148	0	30	KGAC	
COC(=O)/C=C/c1cn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)[nH]c1=O	100056697	BPOGVRRZQFYZKP-VTQZAUKJSA-N	614.651	3.397	0	30	KGAC	
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C	31543238	ZYYVYDQRUVQNER-ACRUOGEOSA-N	523.696	3.064	0	30	KGAC	
CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)/C=C/[C@@H]1C	256067573	LSYAYTGVPHMMBZ-DNVJJKQYSA-N	720.941	3.102	0	30	KGAC	
C[C@@H](/C=C/[C@H](C)C(C)(C)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@H](O)C[C@H](O)C3)CCC[C@@]21C	102210892	AZJXNIVOZPYUJN-SJSDRFTESA-N	592.770	3.477	0	30	KGAC	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1cccnc1)[C@@H]2OC(C)=O)[C@]4(C)O	169292148	BDKQPFFHSCFTQW-RINGJIEISA-N	930.913	3.016	0	30	KGAC	in-vitro
O=C(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	72131186	OGKGUIKIBDTIHT-GUDVDZBRSA-N	523.300	3.353	0	30	KGAC	in-vitro
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	299754791	RUTLSXBFPVGFFZ-SKXFTCKDSA-N	858.031	3.179	0	30	KGAC	
O=C(O)CCc1cc2c(cc1O)Oc1cc(O)c(CCC(=O)O)cc1C21OC(=O)c2cc(C(=O)O)ccc21	100543942	DPEZGLOXYHZHIE-UHFFFAOYSA-N	520.446	3.398	0	30	KGAC	
CC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	504737115	TYLHGIYRTFHMRN-WKNISULPSA-N	656.824	3.438	0	30	KGAC	
CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1	27328375	ZPKXXXUPXHNDFV-RPWUZVMVSA-N	527.618	3.125	0	30	KGAC	
C[C@H]1Cc2cc(O)cc(O)c2C(=O)O[C@@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1	257769504	ZIOHDYUFQITWAX-ZRSRNVLSSA-N	646.642	3.364	0	30	KGAC	
COc1ccc(C(OC[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	100104157	RWIIURMGSYIIES-LEZVCQOQSA-N	562.594	3.467	0	30	KGAC	
CC(=O)O[C@H]1C[C@@H]2OC[C@]2(OC(C)=O)[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]3(O)C[C@@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]12C)C3(C)C	575418047	UJFKTEIDORFVQS-PGDYVYDXSA-N	714.761	3.157	0	30	KGAC	in-vitro
C#C[C@]1(O[C@H]2O[C@H](C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C	97978344	RFLHCSWBTWOZAI-JPFOUJMSSA-N	614.688	3.210	0	30	KGAC	
COC(=O)c1sccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(OCc2ccccc2)cc1	8636597	YAXVLOOCAXNWOG-OAQYLSRUSA-N	522.583	3.475	0	30	KGAC	
C#C[C@]1(O[C@H]2O[C@H](C(=O)OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C	97978341	RFLHCSWBTWOZAI-WBNUPHMRSA-N	614.688	3.210	0	30	KGAC	
CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO)c21	1775937515	VHCDRDBBENBVEK-BQYQJAHWSA-N	750.821	3.156	0	30	KGAC	
O=C(O)c1cc(=O)[nH]c(O)c1/N=N/c1ccc(-n2nc3cc(S(=O)(=O)O)c4cc(Nc5nc(F)nc(F)c5Cl)cc(S(=O)(=O)O)c4c3n2)cc1S(=O)(=O)O	231947339	IOZBHRGFEPCNTO-XAHDOWKMSA-N	830.098	3.287	0	30	KGAC	
NS(=O)(=O)c1ccc2cc(OS(=O)(=O)c3ccccc3)c(OS(=O)(=O)c3ccccc3)cc2c1	100498691	KVZQMLGVEQKEHF-UHFFFAOYSA-N	519.578	3.023	0	30	KGAC	
O=C(COCCOCCOCCOCc1ccccc1)OCCOCCOCCOCc1ccccc1	575408820	OXEPECLVHIVFAJ-UHFFFAOYSA-N	520.619	3.046	0	30	KGAC	
COC[C@H](c1cnn2cc([C@@H](NC(=O)c3nonc3C)C3CCC(F)(F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O	2048465555	MVWVCLAORBNXSD-UWVAXJGDSA-N	586.522	3.361	0	30	KGAC	
CCOC(=O)C1=C([C@@H](OCCN)C(=O)c2ccccc2C(=O)O)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	2265362207	GYNOYQHLMOPIQZ-PXDATVDWSA-N	556.999	3.216	0	30	KGAC	
Cc1ccc(S(=O)(=O)N[C@H]2C=C(Br)[C@H]3OC(C)(C)O[C@H]3[C@@H]2NS(=O)(=O)c2ccc(C)cc2)cc1	136674149	IMGZDRQKNHAOCW-CBPXPLCBSA-N	571.515	3.110	0	30	KGAC	
O=C(NN=Cc1ccc(Cl)cc1)C1=NO[C@@H]2COC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)OC[C@H]12	8762166	USHWITWEJNKPFU-LEWJYISDSA-N	513.938	3.113	0	30	KGAC	
COc1ccc(C(OC[C@H]2OC[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	100132260	XPNWZVNBZGUAHB-FCEKVYKBSA-N	544.604	3.172	0	30	KGAC	
Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1	213209207	KXAAIORSMACJSI-SJLPKXTDSA-N	603.545	3.364	0	30	KGAC	
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	102479066	CSSFZSSZXOCCJB-KCPYNUOSSA-N	548.567	3.159	0	30	KGAC	
CCOC(=O)C1=C([C@@H](OCCN)C(=O)c2ccccc2C(=O)O)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	2265362208	GYNOYQHLMOPIQZ-SQJMNOBHSA-N	556.999	3.216	0	30	KGAC	
COC(=O)Cc1ccc(OC[C@H](O)CN(CCCn2c(=O)[nH]c3ccccc32)Cc2ccccc2)cc1	38635677	NWMKNCIEMYYFLY-XMMPIXPASA-N	503.599	3.377	0	30	KGAC	
COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1	45372141	DAPAQENNNINUPW-ZJNBAVGZSA-N	505.567	3.051	0	30	KGAC	biogenic
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1cccnc1)[C@@H]2OC(C)=O)[C@]4(C)O	169292151	BDKQPFFHSCFTQW-BWPLIMEVSA-N	930.913	3.016	0	30	KGAC	in-vitro
NC(=O)[C@@H]1CCS[C@H]2C[C@]3(CCCN3C(=O)Cc3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3)C(=O)N21	207889258	HBLHLJXFIPCEMW-IUGBQFMMSA-N	591.517	3.464	0	30	KGAC	
CO[C@H](C[C@H](C)[C@H](O)/C=C/C=C/CNC(=O)C(C)(C)[C@H](O)/C(C)=C/C=C/C=C/Cc1cnc(C)o1)[C@]1(O)[C@H](C)C(=O)N(C)[C@@]12C(=O)O[C@@H]2C	256066212	AIFNQWJNODEFQR-JWHQPOJRSA-N	683.843	3.125	0	30	KGAC	
COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](OC)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	145184646	VFLOXJCZWDDILQ-NUISNXNRSA-N	574.630	3.144	0	30	KGAC	
CCOC(=O)CCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O	575416035	OZILGRHVKAHOTM-HIIIZKGESA-N	619.664	3.113	0	30	KGAC	
CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	585123184	ZDZOTLJHXYCWBA-AXVNSEDSSA-N	807.890	3.260	0	30	KGAC	
COC(=O)/C=C(\C(=O)OC)n1c(Cc2ccccc2)c(C(=O)OC)c(C(=O)OC)c1Cc1ccccc1	8386445	UUKCGEVCPDIFQP-OQKWZONESA-N	505.523	3.430	0	30	KGAC	
CCCCCC[C@@H]1C=C[C@H](CCCCCCCC(=O)N(CCO)CCO)C[C@@H]1C(=O)N(CCO)CCO	38648281	FAWNXBJWLYWEAG-VJGNERBWSA-N	526.759	3.122	0	30	KGAC	
N[C@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1)C(=O)O	98214304	LROTZSUGDZPWDN-CYBMUJFWSA-N	525.080	3.348	0	30	KGAC	
CC(C)N(C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1	231363427	LXFOLMYKSYSZQS-JMYAXFFQSA-N	562.719	3.323	0	30	KGAC	in-vitro
CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)NCCOC(=O)[C@@H](CC(=O)O)S(=O)(=O)O	33953429	YBYOIQCGTWMYTQ-LGQHIAMJSA-N	521.673	3.385	0	30	KGAC	
C[C@H](SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1cccc(COC(=O)CNC(=O)[C@H](C)SC(=O)c2ccccc2)n1	95627846	ZMRSCEGEIMGQPR-SFTDATJTSA-N	637.736	3.325	0	30	KGAC	
COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1	45372144	DAPAQENNNINUPW-ZDSNMEQNSA-N	505.567	3.051	0	30	KGAC	biogenic
CC(C)C[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	1774020853	TYLHGIYRTFHMRN-GMTSZFNJSA-N	656.824	3.438	0	30	KGAC	
CCOCOc1c2c(cc([C@H]3C=C[C@H]4OC(C)(C)O[C@H]4[C@@H]3NS(=O)(=O)c3ccc(C)cc3)c1C(=O)N(C)C)OCO2	2265352247	YCLZVIRXMJRCDY-GLOVNJMZSA-N	588.679	3.319	0	30	KGAC	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	90160641	GIQXKAXWRLHLDD-XZCAQYAOSA-N	552.705	3.424	0	30	KGAC	
CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)/C=C/[C@H]1C	256067578	LSYAYTGVPHMMBZ-KDHXLCECSA-N	720.941	3.102	0	30	KGAC	
CC(=O)OC[C@@H]1O[C@H](Sc2ccccc2)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@H]1OC(C)=O	255963704	AZDNCEYOFMNMSH-XCDZQEORSA-N	572.847	3.395	0	30	KGAC	
CCOC(=O)c1csc([C@H](O)C[C@H](C(C)C)N(C)[C@H](C(=O)NC(=O)C(C)(C)N(C)C)[C@@H](C)CC)n1	2242135308	QYVSIOMPTWLYLW-NBYUQASBSA-N	512.717	3.097	0	30	KGAC	
CCOC(=O)C(=CNc1ccc(S(=O)(=O)c2ccc(NC=C(C(=O)OCC)C(=O)OCC)cc2)cc1)C(=O)OCC	100251053	WDGGKTJDOULDBD-UHFFFAOYSA-N	588.635	3.363	0	30	KGAC	
COc1cc(/C=C/C(=O)N2CCN(C[C@@H](O)COc3ccc(C(=O)OCCC(C)C)c4c3OCCO4)CC2)cc(OC)c1OC	111455621	BYACLYDBJDQHHY-CCWPHWCFSA-N	628.719	3.284	0	30	KGAC	
CC(C)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	1774020894	TYLHGIYRTFHMRN-SXLOSVNLSA-N	656.824	3.438	0	30	KGAC	
CCOC(=O)C1=C([C@H](OCCN)C(=O)c2ccccc2C(=O)O)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	2265362206	GYNOYQHLMOPIQZ-OFVILXPXSA-N	556.999	3.216	0	30	KGAC	
CCOc1cc(C(=O)O[C@@H](CN2CCOCC2)Cn2ncc3c(OC)c(OC)c(OC)cc3c2=O)cc(OCC)c1OCC	95842794	XOXHKWIAGMSQRS-NRFANRHFSA-N	615.680	3.176	0	30	KGAC	
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	29042686	IXQKXEUSCPEQRD-LBZJXHIISA-N	558.712	3.499	0	30	KGAC	
CC(=O)Nc1ccc(S(=O)(=O)N(c2ccc(F)cc2F)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	1027241	OUFCTYITTWHLPN-UHFFFAOYSA-N	523.539	3.466	0	30	KGAC	
O=C(O)[C@H]1CCCC[C@]1(C(=O)O)[C@H](C[C@]1(C(=O)O)CCCC[C@@H]1C(=O)O)C[C@]1(C(=O)O)CCCC[C@H]1C(=O)O	267327623	NIRONANMYKBFBA-LOSLEJIOSA-N	554.589	3.420	0	30	KGAC