smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCC=C1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1	2333068670	VHAXPPPXMXEIOC-TZKVRHTISA-N	502.954	0.427	50	10	KCGE	
CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)Cc1ccccc1B(O)O	2282354570	SGEFBJVNANSWEZ-UHFFFAOYSA-N	501.411	0.548	50	10	KCGE	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)N(C)C1	11615964	UFUVLHLTWXBHGZ-LSPDIVKYSA-N	504.970	0.507	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)c2cscc2B(O)O)CC1	2282733302	TWHDSNLNWQJYIM-UHFFFAOYSA-N	519.451	0.906	50	10	KCGE	
COc1cccc(N=c2[nH]c3c(c(=O)n(C)c(=O)n3C)n2CC(=O)NN=CC=Cc2ccc([N+](=O)[O-])o2)c1	2297482165	YUPXFESZVZXXCZ-UHFFFAOYSA-N	522.478	0.924	50	10	KCGE	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	253530260	USRQSQHXYGXTNN-JEGCBWPSSA-N	501.319	0.701	50	10	KCGE	biogenic
CCOc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OCC(N)=O)c(OCC)c2)C=3C#N)ccc1OCC(N)=O	254737001	VLJKVSZDYWRBJA-HHHXNRCGSA-N	616.656	0.387	50	10	KCGE	
OC[C@@H]1O[C@H](n2cnc3c(SSc4ncnc5c4ncn5[C@@H]4C[C@H](O)[C@@H](CO)O4)ncnc32)C[C@H]1O	256769901	NXMAXYGCTAAAKY-KTEZLCCFSA-N	534.580	0.047	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2OP(=O)(O)O)N(C)C1	1775963687	SPZJAFHRZHRDNU-HGTJHNDUSA-N	584.949	0.624	50	10	KCGE	
COc1cc(C=NNC(=O)C(=O)NN=Cc2ccc(OC)c(OCC(=O)O)c2)ccc1OCC(=O)O	254814878	YAAGNARTVLHYIJ-UHFFFAOYSA-N	502.436	0.231	50	10	KCGE	
CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B(O)O)cc1F	2282374324	ZSMOLLKKUZMEHC-UHFFFAOYSA-N	505.374	0.546	50	10	KCGE	
O=S1(=O)C[C@H](Cl)[C@H](NC(=S)OC/C=C\COC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	1082574921	KDWCMZJEWOBUND-RTDXXPHZSA-N	511.496	0.134	50	10	KCGE	
O=C(CCSSc1ccccn1)NCCOCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	2060423269	MMXQFCSLVZMSGX-GFCCVEGCSA-N	507.568	0.208	50	10	KCGE	
CN1C(=O)[C@@]23C[C@]4([C@]56c7ccccc7N[C@@H]5N5C(=O)[C@@]7(CO)SS[C@@]5(C(=O)N7C)[C@@H]6O)c5ccccc5N[C@@H]4N2C(=O)[C@@]1(CO)SS3	257503940	OLXORCJJIALLFZ-DJSCEZNZSA-N	712.857	0.305	50	10	KCGE	
CCC=C1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]2O)N(C)C1	2333068667	VHAXPPPXMXEIOC-DANHRSSGSA-N	502.954	0.427	50	10	KCGE	
O=C(O)CCCNC(=O)C(NC(=O)CCSSCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)C(=O)NCCCC(=O)O	72130441	KDGXSMHQQNUTBY-PNLZDCPESA-N	678.856	0.047	50	10	KCGE	in-vitro
CC(=O)OC[C@@H]1O[C@H](OCCI)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	106383339	GHUHKLKAXBLEAS-OTJKEOIZSA-N	502.254	0.521	50	10	KCGE	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CBr	2080178067	NCUYWFZRLBRWFD-UHFFFAOYSA-N	691.614	0.990	50	10	KCGE	
CCOC(=O)C1=NO[C@@H](Cc2c(C=NNC(=O)[C@@H]3CCCNC3=O)c3c(c(OC)c2OC)OCO3)C1	254837614	IKDZYALPMKRZRR-QWHCGFSZSA-N	504.496	0.659	50	10	KCGE	
O=C(CCCCC(=O)NNC(=O)CNC(=O)C1CCCCC1)NNC(=O)CNC(=O)C1CCCCC1	100102611	XGFAYAYDSKVXRC-UHFFFAOYSA-N	508.620	0.235	50	10	KCGE	
CO[C@]1(c2cccc(O[P@](=O)(O)OC3[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]3O)c2)OOC12C1CC3CC(C1)CC2C3	255971372	FGAATWUKMRDHGX-BALKJOKISA-N	544.490	0.325	50	10	KCGE	
C[C@@H](CC(=O)NCCOCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)SSc1ccccn1	2060423653	HSNHWOONRUZFJC-STQMWFEESA-N	521.595	0.597	50	10	KCGE	
NS(=O)(=O)c1ccc(CN2C[C@@H](C(=O)N3CCC[C@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1	1872961111	IZIAXJWNNGKYNI-ROUUACIJSA-N	500.581	0.459	50	10	KCGE	
O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)Nc2cc(NC(=S)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)ccc2O)C1	256036717	YRXPSSSKOXFGIW-XKAARJIMSA-N	547.533	0.774	50	10	KCGE	
CC(=O)Nc1nc(NNC(=O)OC(C)(C)C)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c2n1	1614487894	DJLXGQHNMXDORU-DFYYWFRZSA-N	565.540	0.960	50	10	KCGE	
CCCCC/C=C/C(=S)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)OOO[P@](=O)(O)OOOC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O	1933288797	DSCVVCZWEKOZDG-MJNJNHSPSA-N	955.720	0.612	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)Cc2ncsc2B(O)O)C1	2282335035	JVXNKRAIYJXETO-KRWDZBQOSA-N	510.447	0.364	50	10	KCGE	
Nc1nnc(SCC(=O)NNC(=O)c2ccc3cc(C(=O)NNC(=O)CSc4nnc(N)s4)ccc3c2)s1	105335218	FMNNISMOBQMADM-UHFFFAOYSA-N	590.698	0.814	50	10	KCGE	
CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(Cl)c(B(O)O)c1	2267383473	ZUONOWRPNWOMSZ-UHFFFAOYSA-N	507.802	0.716	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)Cc2ccsc2B(O)O)C1	2282414250	QASYVLUOYWIWHV-LJQANCHMSA-N	509.459	0.969	50	10	KCGE	
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](I)[C@@H](O)[C@H]1O	504321870	CIDNKDMVSINJCG-BCBRVXKVSA-N	640.379	0.440	50	10	KCGE	
CCN1C(=O)c2ccc(C(=O)NNC(=O)[C@H](C#N)C(=O)c3ccc4c(c3)C(=O)N(CC)C4=O)cc2C1=O	9694280	YNTCFSJWLVLBKT-GOSISDBHSA-N	501.455	0.702	50	10	KCGE	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	2054740464	UFUVLHLTWXBHGZ-RCORYGOKSA-N	504.970	0.507	50	10	KCGE	
O=C(O)CCCNC(=O)C(NC(=O)CCSSCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)C(=O)NCCCC(=O)O	72130438	KDGXSMHQQNUTBY-JLHGSKIFSA-N	678.856	0.047	50	10	KCGE	in-vitro
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CCl	644163857	GRXANEWUMQJHCJ-OVCNXMPXSA-N	643.046	0.014	50	10	KCGE	
C[C@@H]1O[C@@H](O[C@H]2C[C@@](O)([C@@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@@H](I)[C@H](O)[C@@H]1O	1848436923	HDWHFQYNYXMYTJ-UNNKRRKCSA-N	642.395	0.232	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](Br)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1848433995	NLFHLQWXGDPOME-ZOUVTCBGSA-N	699.453	0.001	50	10	KCGE	
Nc1ncnc2c1c(Cc1ccccc1)nn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(O)(O)=S)[C@H](O)[C@H]1O	77270976	HXCICTJXZYTSMD-ABYLEIOUSA-N	613.375	0.078	50	10	KCGE	in-vitro
CS(=O)(=O)SCCNC(=O)CCOPNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	1848437298	JZXKYVIWAZUONJ-HUBLWGQQSA-N	500.605	0.553	50	10	KCGE	
O=C(Cn1cnc(I)c1I)N[C@@H]1CS(=O)(=O)C[C@H]1Cl	1884256541	XORBBCHNCJBXNB-PHDIDXHHSA-N	529.525	0.613	50	10	KCGE	
Cc1cc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)sc1B(O)O	2267379439	YMZUDPTWLHYADG-UHFFFAOYSA-N	507.440	0.776	50	10	KCGE	
CCOC(=O)C1=NO[C@H](Cc2c(C=NNC(=O)c3cc(CO)on3)c(OC)c3c(c2OC)OCO3)C1	254393857	VIOZRXFPDJJAPJ-LLVKDONJSA-N	504.452	0.927	50	10	KCGE	
CCOC(=O)C1=NO[C@H](Cc2c(C=NNC(=O)[C@@H]3CCCNC3=O)c3c(c(OC)c2OC)OCO3)C1	254837612	IKDZYALPMKRZRR-CHWSQXEVSA-N	504.496	0.659	50	10	KCGE	
COc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OC)c(OC)c2)C=3C(N)=O)cc1OC	1084145626	YPRZFICKTSKASA-OAQYLSRUSA-N	520.567	0.857	50	10	KCGE	
CC(=O)N[C@H]1[C@H](SS(=O)(=O)c2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1848440066	LOAAUZSTJBPGGM-WAPOTWQKSA-N	503.551	0.765	50	10	KCGE	
NS(=O)(=O)c1ccc(CCN2C[C@@H](C(=O)N3CCC[C@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1	1872961303	JMGZMADHOWQWOU-OALUTQOASA-N	514.608	0.502	50	10	KCGE	
CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1cncc(B(O)O)c1	2282718815	CLSJJWKTDGDBKF-UHFFFAOYSA-N	502.399	0.238	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]2O)N(C)C1	1848434846	ZMGZEXFHZBYORP-LYAXOGJESA-N	504.970	0.507	50	10	KCGE	
N=C1Nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)[C@H](Cl)N1	616585215	IXSXTYPCXMGRAL-UAKXSSHOSA-N	527.644	0.062	50	10	KCGE	
COC(=O)[C@@H](I)CNS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O	2000540097	CZESWTWXLSNKGB-BLLLJJGKSA-N	512.297	0.907	50	10	KCGE	
CC(C)(CC(=O)NCCOCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)SSc1ccccn1	725387328	CHIJHAYYJVNGSF-ZDUSSCGKSA-N	535.622	0.987	50	10	KCGE	
COc1cc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)ccc1OCC(N)=O	254291752	NJHNZAWAEXKSKM-UHFFFAOYSA-N	539.484	0.977	50	10	KCGE	
N#CSc1ccc(NC(=O)[C@@H](CO)NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1	1866655008	JGXMIDQWAZSVFR-RBUKOAKNSA-N	523.614	0.950	50	10	KCGE	
COc1cc(/C=N/NC(=O)Cn2ncn(-c3ccccc3)c2=O)ccc1OC(=O)/C=C1/SC(=O)NC1=O	102886937	OJYMYXMCWFLBBZ-SYZMAHRNSA-N	522.499	0.965	50	10	KCGE	
CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](CO)C(=O)Nc3ccc(SC#N)cc3)c2)CC1	1866594533	WUIVFUQSAALGTA-HXUWFJFHSA-N	503.606	0.925	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1	13829534	UFUVLHLTWXBHGZ-ZNFJMINFSA-N	504.970	0.507	50	10	KCGE	
Cn1ncc(B(O)O)c1S(=O)(=O)NCCCONC(=O)OCC1c2ccccc2-c2ccccc21	2255662190	MLBCXDPGNKDERJ-UHFFFAOYSA-N	500.342	0.239	50	10	KCGE	
O=S1(=O)C[C@H](NC(=S)OC/C=C/COC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)[C@@H](Cl)C1	59568428	KDWCMZJEWOBUND-AOPUDZLISA-N	511.496	0.134	50	10	KCGE	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2OP(=O)(O)O)N(C)C1	66251385	OZDNESASKLVYBG-VUABIXNASA-N	504.970	0.507	50	10	KCGE	in-vitro
O=S1(=O)C[C@H](NC(=S)OCCCCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)[C@@H](Cl)C1	59568418	NVSVZDGNPCDUTK-FIQHERPVSA-N	513.512	0.358	50	10	KCGE	
CCN(CC)Cc1c(C(=O)NN/C=C2/C=C(Br)C(=O)C(OC)=C2)nnn1-c1nonc1N	137957488	XWLIXNNZMFZRIU-NTMALXAHSA-N	508.337	0.584	50	10	KCGE	
COc1cc(/C=N/NC(=O)Cn2c(NCCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)ccc1O	606629564	BTUYQWMTNAYZNM-MZJWZYIUSA-N	505.535	0.953	50	10	KCGE	
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]2O)N(C)C1	1848442051	ZMGZEXFHZBYORP-FIAFCULTSA-N	504.970	0.507	50	10	KCGE	
CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc21)c1cccc(-n2ncnn2)c1	254866070	YDCFIACTTCCNBG-UHFFFAOYSA-N	511.510	0.925	50	10	KCGE	
O=C(Nc1ccc(O)c(NC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)c1)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl	227141088	DPZYMVUWHAPOTN-YRRQLQLVSA-N	515.397	0.444	50	10	KCGE	
N[C@H](CSSC[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	256017122	ZZWGDFPODQWICQ-IYWMVGAKSA-N	566.658	0.058	50	10	KCGE	
COC(=O)[C@H](c1ccccc1Cl)N1CC[C@@H](SSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)/C(=C\C(=O)O)C1	575626939	AYFUAVJLSJTJIU-ICDDFELUSA-N	661.155	0.899	50	10	KCGE	in-vitro
CCCCCC[C@@H](O)[C@@H]1C2=C(C[C@@H]([C@H](O)[C@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@@H]1O)[C@H](O)OC2=O	1076447998	XOEFANNJIKAWGX-YHQROBLFSA-N	520.531	0.489	50	10	KCGE	
O=S1(=O)C[C@H](Cl)[C@H](NC(=S)OC/C=C/COC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	59568429	KDWCMZJEWOBUND-CVJOPUEUSA-N	511.496	0.134	50	10	KCGE	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)NN=Cc2c(O)nc(O)nc2O)c(OC)c1	254439948	HEINZYUQHAIZSJ-KRWDZBQOSA-N	516.467	0.322	50	10	KCGE	
CC(=NNC(=O)c1nonc1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	254304037	QQBYATYYLWAQJT-UHFFFAOYSA-N	509.531	0.408	50	10	KCGE	
COC(=O)[C@H](c1ccccc1Cl)N1CC[C@@H](SSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)/C(=C/C(=O)O)C1	299851191	AYFUAVJLSJTJIU-YYFVOPDXSA-N	661.155	0.899	50	10	KCGE	in-vitro
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	575232477	UFUVLHLTWXBHGZ-OOLWILSDSA-N	504.970	0.507	50	10	KCGE	
NC(=O)COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)c1	254704653	UBURGNRBSVPHHC-UHFFFAOYSA-N	502.542	0.197	50	10	KCGE	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N2	1081675498	WSJVAPAQFLTCDD-ARAZSQDJSA-N	529.729	0.567	50	10	KCGE	
O=C(Nc1ccc(O)c(NC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)c1)N[C@H]1CS(=O)(=O)C[C@H]1Cl	230132378	DPZYMVUWHAPOTN-RSLMWUCJSA-N	515.397	0.444	50	10	KCGE	
COc1ccc(N(CC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2Cl)S(=O)(=O)c2c(C)nn(C)c2C)cc1	245380940	VSJQNAYQZOBARA-IAGOWNOFSA-N	505.018	0.761	50	10	KCGE	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N1)C(C)C)C(=O)O	1082553756	MDPCXVXHYJDVHV-RSJGLCBASA-N	547.744	0.481	50	10	KCGE	
CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(B(O)O)s1	2267613777	ZNMMZKVFKQLSLV-UHFFFAOYSA-N	507.440	0.904	50	10	KCGE	
CC(CN1C(=O)c2ccccc2C1=O)=NNC(=O)CC(=O)NN=C(C)CN1C(=O)c2ccccc2C1=O	1084483877	NEWKTEDASBAENT-UHFFFAOYSA-N	502.487	0.953	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](O)[C@@H](O)[C@H]2OP(=O)(O)O)N(C)C1	1848434836	OZDNESASKLVYBG-NHFGAALLSA-N	504.970	0.507	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(B(O)O)c2)CCN1C(=O)OC(C)(C)C	2282850021	KBUONTNHSSRRTN-UHFFFAOYSA-N	503.358	0.899	50	10	KCGE	
C[C@@H]1O[C@H](O[C@@H]2C[C@@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](I)[C@@H](O)[C@H]1O	1085210282	HDWHFQYNYXMYTJ-JGHODRIESA-N	642.395	0.232	50	10	KCGE	
CO[C@]1(c2cccc(O[P@](=O)(O)O[C@@H]3[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]3O)c2)OOC12C1CC3CC(C1)CC2C3	255971375	FGAATWUKMRDHGX-OFJMBZBLSA-N	544.490	0.325	50	10	KCGE	
N[C@@H](C[C@H]1C=[IH2]C(Oc2ccc(O)cc2)=[IH2]C1)C(=O)O	1857791125	PIAOFYDJBXEZAE-KWQFWETISA-N	507.106	0.963	50	10	KCGE	
O=C(O)CN(C[C@@H](COCc1ccccc1)N1CC(=O)OC(=O)C1)C[C@H](COCc1ccccc1)N1CC(=O)OC(=O)C1	143723990	ISTVAGKGKUOGOC-PLQXJYEYSA-N	597.621	0.315	50	10	KCGE	
C[C@H]1O[C@@H](O[C@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@@H](I)[C@@H](O)[C@H]1O	72130178	HDWHFQYNYXMYTJ-AKGFCOJZSA-N	642.395	0.232	50	10	KCGE	in-vitro
CCOC(=O)C1=NO[C@H](Cc2c(C=NNC(=O)[C@H]3CCCNC3=O)c3c(c(OC)c2OC)OCO3)C1	254837613	IKDZYALPMKRZRR-OLZOCXBDSA-N	504.496	0.659	50	10	KCGE	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	1848789694	USRQSQHXYGXTNN-GBTGXGQHSA-N	501.319	0.701	50	10	KCGE	
NC(N)=NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)CCl	206985894	PJFSUJMJVYGASC-PCCBWWKXSA-N	501.031	0.630	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@H](Br)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2037829144	NLFHLQWXGDPOME-LOXHPCPWSA-N	699.453	0.001	50	10	KCGE	
C[C@H](NC(=O)CO[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21)C(=O)NNC(=O)/C=C/c1ccccc1	504009376	LMJHFDQNYTUWRF-LCFMQJGYSA-N	533.578	0.765	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](Br)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2037829142	NLFHLQWXGDPOME-HKLDOJHOSA-N	699.453	0.001	50	10	KCGE	
CCC[C@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1	1848436640	UFUVLHLTWXBHGZ-OSAMJYMHSA-N	504.970	0.507	50	10	KCGE	
COC(=O)N1C(=O)C(=NNC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)c2ccccc21	254394303	MNHVQVOQGUTSOD-UHFFFAOYSA-N	528.536	0.816	50	10	KCGE	
O=C(NN=CC=NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	1084304982	ONMJLQPIGVAVJI-UHFFFAOYSA-N	506.300	0.862	50	10	KCGE	
CCC[C@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	1848436639	UFUVLHLTWXBHGZ-DVZNDHRKSA-N	504.970	0.507	50	10	KCGE	
CCC[C@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1	1848436641	UFUVLHLTWXBHGZ-QMZGUIQGSA-N	504.970	0.507	50	10	KCGE	
COC(=O)[C@H](c1ccccc1Cl)N1CC[C@H](SSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)/C(=C\C(=O)O)C1	575626948	AYFUAVJLSJTJIU-VJVSMLHOSA-N	661.155	0.899	50	10	KCGE	in-vitro
O=C(CCCCC(=O)N/N=C1\C(=O)N(CN2CCOCC2)c2ccccc21)N/N=C1\C(=O)N(CN2CCOCC2)c2ccccc21	106749287	LCZPRLVINRTXKL-YSVNBZGQSA-N	630.706	0.860	50	10	KCGE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(CO)=N\NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1	888086800	OBMJQRLIQQTJLR-JECJOLCZSA-N	750.758	0.390	50	10	KCGE	
O=C(COc1ccc(Br)cc1)N/N=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	1074673869	JUVRGEWKOGRRMC-VTTFHJHJSA-N	511.325	0.157	50	10	KCGE	
COC(=O)[C@H](I)CNS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O	2000540107	CZESWTWXLSNKGB-MLGOLLRUSA-N	512.297	0.907	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](Br)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	575231647	NLFHLQWXGDPOME-KXSZIFSHSA-N	699.453	0.001	50	10	KCGE	
O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)OCCCCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	59568416	NVSVZDGNPCDUTK-IWDIQUIJSA-N	513.512	0.358	50	10	KCGE	
CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)Cc1ccc(B(O)O)cc1	2282371490	KFKFQJJSHJGMBG-UHFFFAOYSA-N	501.411	0.548	50	10	KCGE	
COC(=O)[C@H](c1ccccc1Cl)N1CC[C@H](SSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)/C(=C/C(=O)O)C1	299851190	AYFUAVJLSJTJIU-FKFRKLRTSA-N	661.155	0.899	50	10	KCGE	in-vitro
CC(=O)O[C@H](C(=O)NNC(=O)c1ccc(Cl)cc1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NNC(=O)c1cccc(Cl)c1	1615951371	XVKLGGGEFYWFOO-NAVOZUGXSA-N	683.454	0.942	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@H](Br)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	256109414	NLFHLQWXGDPOME-GAMUCNGASA-N	699.453	0.001	50	10	KCGE	
COc1cc(C(=O)NNC(=O)CCC(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	100047954	CBLWQXHRNCGMGM-UHFFFAOYSA-N	534.522	0.741	50	10	KCGE	
CC(=NNC(=O)Cn1c(=NCCc2ccccc2)[nH]c2c1c(=O)n(C)c(=O)n2C)c1ccc([N+](=O)[O-])cc1	2328615440	KPDMKNRVPLYLBX-UHFFFAOYSA-N	518.534	0.959	50	10	KCGE	
CC(=O)Nc1nc(NNC(=O)OC(C)(C)C)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2n1	1614487896	DJLXGQHNMXDORU-XNWPKKHHSA-N	565.540	0.960	50	10	KCGE	
O=C(CCC(=O)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	100044185	KLSMZENIAAHZKR-UHFFFAOYSA-N	534.354	0.322	50	10	KCGE	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)CCl	13520793	PJFSUJMJVYGASC-ACRUOGEOSA-N	501.031	0.840	50	10	KCGE	
OC[C@@H]1O[C@H](n2cnc3c(SSc4ncnc5c4ncn5[C@@H]4C[C@H](O)[C@@H](CO)O4)ncnc32)C[C@@H]1O	256769895	NXMAXYGCTAAAKY-GAURVVSWSA-N	534.580	0.047	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@H](Br)[C@@H](O[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257407269	DNCXZNISOVOMCH-GAMUCNGASA-N	699.453	0.001	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](Br)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	575231646	NLFHLQWXGDPOME-JSLAAHAVSA-N	699.453	0.001	50	10	KCGE	
O=S1(=O)C[C@H](NC(=S)Nc2cc(NC(=S)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)ccc2O)[C@@H](Cl)C1	256036716	YRXPSSSKOXFGIW-DJIHRAIXSA-N	547.533	0.774	50	10	KCGE	
Cn1c(=O)c2c(nc(Oc3cccc(C=NNC(=O)CSc4nnnn4-c4ccccc4)c3)n2C)n(C)c1=O	254764249	CNUYXLKJBGWYHV-UHFFFAOYSA-N	546.573	0.981	50	10	KCGE	
COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)ccc1OCC(N)=O	254387636	YGMDOFIJMKUKBH-ZDUSSCGKSA-N	512.531	0.244	50	10	KCGE	
O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)Nc2ccc(O)c(NC(=S)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)c2)C1	59568408	YRXPSSSKOXFGIW-LYIQGSDWSA-N	547.533	0.774	50	10	KCGE	
O=C(/C=C\c1ccccc1)NCC(=O)NNC1=c2cc(Br)cc(Br)c2=NC1=O	38159836	HAZFMGGTHUUMOZ-SREVYHEPSA-N	506.154	0.930	50	10	KCGE	
CCCCCC[C@@H](O)[C@@H]1C2=C(C[C@H]([C@H](O)[C@@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)[C@H](O)OC2=O	575337915	XOEFANNJIKAWGX-QKVUVWRESA-N	520.531	0.489	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2cscc2B(O)O)C1	2272023892	CIIPGGARSDWRKQ-UHFFFAOYSA-N	505.424	0.563	50	10	KCGE	
CS(=O)(=O)SCCNC(=O)[C@@H](N)CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	77302196	SZZOXRDVGZPXPI-SRYPRDQNSA-N	622.880	0.812	50	10	KCGE	in-vitro
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](C)C[C@@]2(OO)C(=O)O)cc1	2069610319	PIJRHJCAFGQALO-XEVKYGFASA-N	836.793	0.540	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B(O)O)c(F)c2)CCN1C(=O)OC(C)(C)C	2282723458	QJUIXZBGOPCPOF-UHFFFAOYSA-N	503.358	0.899	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@H](OCCI)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	616582692	GHUHKLKAXBLEAS-GCSSGZNBSA-N	502.254	0.521	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](Br)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	72130529	NLFHLQWXGDPOME-NBHVQULBSA-N	699.453	0.001	50	10	KCGE	
O=C(CCSSc1ccccn1)NCCOCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	2060423270	MMXQFCSLVZMSGX-LBPRGKRZSA-N	507.568	0.208	50	10	KCGE	
CS(=O)(=O)SCCNC(=O)[C@H](N)CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	504689975	SZZOXRDVGZPXPI-ISHFTEKXSA-N	622.880	0.812	50	10	KCGE	in-vitro
CC(=O)n1c(SCC(=O)NNC(=O)C(=O)NNC(=O)CSc2nc3ccccc3n2C(C)=O)nc2ccccc21	105528035	JSXOVERJHYCIED-UHFFFAOYSA-N	582.624	0.885	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](Br)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O	1848434126	OCVWJMGXJXJBCO-ACFFWTDYSA-N	699.453	0.001	50	10	KCGE	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CN4C[C@H](Cl)C(=O)[C@H](Cl)C4)[C@@H]3SC2)s1	100030406	DBMDBAPIBRTYIU-FXZYXXQUSA-N	552.487	0.777	50	10	KCGE	
CCCCCC[C@@H](O)[C@H]1C2=C(C[C@@H]([C@@H](O)[C@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(=O)OC2=O	1073362444	ZJTBTDVZNGBSNG-CUIXTJJFSA-N	518.515	0.697	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](OC(C)=O)[C@@H](Br)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	575231704	OCVWJMGXJXJBCO-VFCIWFERSA-N	699.453	0.001	50	10	KCGE	
C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1C(=O)O	1848437551	QLOIRSHYWFJWBF-RLXLYCLNSA-N	568.627	0.159	50	10	KCGE	
O=C(Nc1ccc(O)c(NC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)c1)N[C@H]1CS(=O)(=O)C[C@@H]1Cl	230132370	DPZYMVUWHAPOTN-XRRVDJEJSA-N	515.397	0.444	50	10	KCGE	
Cn1c(=O)c2c([nH]c(=NCCc3ccccc3)n2CC(=O)NN=Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O	2328615289	MZZHVZFGYJMFOK-UHFFFAOYSA-N	504.507	0.569	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](OC(C)=O)[C@@H](Br)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	575231703	OCVWJMGXJXJBCO-GZHCHRHSSA-N	699.453	0.001	50	10	KCGE	
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](I)[C@H](O)[C@H]1O	504321872	CIDNKDMVSINJCG-DKQVYAOOSA-N	640.379	0.440	50	10	KCGE	
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CCl)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@@H](N)[C@H]1O	256434013	ITKOEDSXQQIBIK-HXAZKFIASA-N	547.944	0.945	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)Cc2ccsc2B(O)O)C1	2287636296	FRJGQBPTBPGAEN-UHFFFAOYSA-N	519.451	0.704	50	10	KCGE	
CC(C)(CC(=O)NCCOCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)SSc1ccccn1	725387327	CHIJHAYYJVNGSF-CYBMUJFWSA-N	535.622	0.987	50	10	KCGE	
CCC[C@H]1C[C@H](C(=O)N[C@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	199021806	UFUVLHLTWXBHGZ-KADRWGOWSA-N	504.970	0.507	50	10	KCGE	
C[C@H](CC(=O)NCCOCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)SSc1ccccn1	2060423651	HSNHWOONRUZFJC-OLZOCXBDSA-N	521.595	0.597	50	10	KCGE	
O=C1N=c2ccc([N+](=O)[O-])cc2=C1NNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	206937174	RSQAIWRLOFQRDT-UDWIEESQSA-N	500.427	0.863	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	616582555	UFUVLHLTWXBHGZ-SRIRUKLMSA-N	504.970	0.507	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](Br)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O	1848434128	OCVWJMGXJXJBCO-QVVVBPFFSA-N	699.453	0.001	50	10	KCGE	
Cn1c(=O)c2c([nH]c(=NCc3ccccc3)n2CC(=O)NN=CC=Cc2ccc([N+](=O)[O-])o2)n(C)c1=O	2297482161	VEFXFGWCWGGQRH-UHFFFAOYSA-N	506.479	0.784	50	10	KCGE	
CCOc1ccc(-c2c(C(=O)NN=C3C(=O)N(CC(=O)O)c4ccccc43)nnn2-c2nonc2N)cc1	254291598	GRNRVBWVUAPASV-UHFFFAOYSA-N	517.462	0.864	50	10	KCGE	
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2OP(=O)(O)O)N(C)C1	616589722	OZDNESASKLVYBG-GBYXVHBYSA-N	504.970	0.507	50	10	KCGE	
C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@H](C(=O)O)NC1=O	1848436867	KDRDDUWNTUSPFR-LJRWMMTISA-N	932.139	0.421	50	10	KCGE	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]2O)N(C)C1	77285980	ZMGZEXFHZBYORP-SUXZLHENSA-N	504.970	0.507	50	10	KCGE	in-vitro
COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1OC)C=2C(=O)NCc1ccccc1	1080323710	NZFUQPFAWPPILY-QFIPXVFZSA-N	532.578	0.796	50	10	KCGE	
O=C(O)c1cc2c(cc1C(=O)NC(=S)NC(=O)c1cc3c(cc1C(=O)O)C(=O)OC3=O)C(=O)OC2=O	102061745	CFYHMVDUQHEUMA-UHFFFAOYSA-N	512.364	0.149	50	10	KCGE	
N[C@H](CSSC[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O	255970382	DVUJPPNUQZDHNF-IYWMVGAKSA-N	534.660	0.647	50	10	KCGE	
O=C(N[C@H](CB(O)O)C(=O)O)c1cc(I)cc(I)c1O	2161079104	NXCFXCRXTPVWCB-SSDOTTSWSA-N	504.811	0.257	50	10	KCGE	
Cc1sc(C)c(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1B(O)O	2267387429	ITVUIGYRLPLWDJ-UHFFFAOYSA-N	507.440	0.741	50	10	KCGE	
CC/C=C1/C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]2O)N(C)C1	2037498237	VHAXPPPXMXEIOC-YUYPDIBLSA-N	502.954	0.427	50	10	KCGE	
O=C(O)CN(CC(=O)O)[C@@H](Cc1ccc(N=C=S)cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O	140508271	QZVREUUCWLULJM-PWRODBHTSA-N	594.643	0.972	50	10	KCGE	
O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)OCC=CCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	2294869135	KDWCMZJEWOBUND-WRWGMCAJSA-N	511.496	0.134	50	10	KCGE	
O=C(CBr)OC[C@H](OC(=O)CBr)[C@@H](OC(=O)CBr)[C@H](OC(=O)CBr)[C@H](O)CO	159748342	HZOMKZKBWQCUDU-QYOFDKIESA-N	665.904	0.198	50	10	KCGE	
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CCl)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@@H](N)[C@@H]1O	256434020	ITKOEDSXQQIBIK-IUZJSNNHSA-N	547.944	0.945	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@H]2OP(=O)(O)O)N(C)C1	1848434835	OZDNESASKLVYBG-LYAXOGJESA-N	504.970	0.507	50	10	KCGE	
O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCBr	2081040011	OPHLBQZHQHSRHT-UHFFFAOYSA-N	505.399	0.989	50	10	KCGE	
CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1sccc1B(O)O	2267202377	BNSWZYVEJXVATK-UHFFFAOYSA-N	507.440	0.904	50	10	KCGE	
CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C[C@H](O)CCl)OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O	1076500381	WUTLOXOGFQPKLT-VFZCAGMTSA-N	630.183	0.260	50	10	KCGE	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	101166825	UFUVLHLTWXBHGZ-GKVIHTIWSA-N	504.970	0.507	50	10	KCGE	
C[C@@H]1O[C@H](O[C@@H]2C[C@@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](I)[C@@H](O)[C@@H]1O	1085210284	HDWHFQYNYXMYTJ-UBYVSSFFSA-N	642.395	0.232	50	10	KCGE	
COc1cc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)ccc1OCC(N)=O	254515306	ZRPUUUGHASRGRA-UHFFFAOYSA-N	512.531	0.245	50	10	KCGE	
Cc1sc(B(O)O)cc1S(=O)(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1	2287599787	UDMCDRDDXWPQCB-UHFFFAOYSA-N	519.451	0.871	50	10	KCGE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(CO)=N\NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	163337676	OBMJQRLIQQTJLR-UEHFHAIFSA-N	750.758	0.390	50	10	KCGE	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CN4C[C@H](Cl)C(=O)[C@@H](Cl)C4)[C@H]3SC2)s1	245204546	DBMDBAPIBRTYIU-LGXCGXJNSA-N	552.487	0.777	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](Br)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O	1848434127	OCVWJMGXJXJBCO-OSIMSQROSA-N	699.453	0.001	50	10	KCGE	
C[C@@H]1O[C@@H](O[C@@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](I)[C@H](O)[C@H]1O	575625302	HDWHFQYNYXMYTJ-WPPNJBHPSA-N	642.395	0.232	50	10	KCGE	in-vitro
Cn1cnnc1SCC(=O)NNC(=O)c1ccc2cc(C(=O)NNC(=O)CSc3nncn3C)ccc2c1	105335223	YDIQFMUQBROSBM-UHFFFAOYSA-N	554.618	0.203	50	10	KCGE	
O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)OCC=CCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	2294869133	KDWCMZJEWOBUND-IWDIQUIJSA-N	511.496	0.134	50	10	KCGE	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2OP(=O)(O)O)N(C)C1	53229083	OZDNESASKLVYBG-OCXYYGTOSA-N	504.970	0.507	50	10	KCGE	
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Br)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	162703245	NLFHLQWXGDPOME-LTSQYKSLSA-N	699.453	0.001	50	10	KCGE	
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](C)C[C@]2(OO)C(=O)O)cc1	2069610308	PIJRHJCAFGQALO-GZJXSGAXSA-N	836.793	0.540	50	10	KCGE	
COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCN(C)CC2)cc1Cn1nnc2ccccc21	254397006	LZIGGAVQXIAXNB-UHFFFAOYSA-N	571.606	0.545	50	10	KCGE	
COc1cc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)ccc1OCC(N)=O	254445501	ZSINZQBJEYZKOZ-UHFFFAOYSA-N	526.558	0.491	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](O)[C@H](O)[C@H]2OP(=O)(O)O)N(C)C1	1848434834	OZDNESASKLVYBG-AQWPRGGVSA-N	504.970	0.507	50	10	KCGE	
CS(=O)(=O)SCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	44699191	TUEAAZJTOPXKFH-BQFCYCMXSA-N	513.704	0.571	50	10	KCGE	in-vitro
O=C(NCCCCCCNC(=O)O[C@@H]1CS(=O)(=O)C[C@H]1Cl)O[C@H]1CS(=O)(=O)C[C@@H]1Cl	100838811	JCEBBZXUKSUEDW-KPWCQOOUSA-N	509.430	0.808	50	10	KCGE	
CC/C=C1/C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	2037498234	VHAXPPPXMXEIOC-BDSNDYLPSA-N	502.954	0.427	50	10	KCGE	
CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B(O)O)c(F)c1	2282358442	ZFAPCHKDZHSAAL-UHFFFAOYSA-N	505.374	0.546	50	10	KCGE	
CCOc1cc(C=NNC(=O)Cn2c(=NCc3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)ccc1O	2328615232	CNJRQKPIKVNNQH-UHFFFAOYSA-N	505.535	0.722	50	10	KCGE	
Cc1ccc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B(O)O)c1	2282358594	BKUDZJKYRFQJPQ-UHFFFAOYSA-N	501.411	0.715	50	10	KCGE	
O=S1(=O)C[C@H](NC(=S)NCCCCCCNC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)[C@@H](Cl)C1	59568443	CPDNYTFRYRTAOR-XDQVBPFNSA-N	539.598	0.284	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]2O)N(C)C1	256015989	ZMGZEXFHZBYORP-ZNFJMINFSA-N	504.970	0.507	50	10	KCGE	
C/C(=C(\CCO)S[S@@](=O)/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH]c1=O)N(C=O)Cc1cnc(C)[nH]c1=O	111446345	MGJFQANYAQBYHO-LIEKRNICSA-N	580.689	0.712	50	10	KCGE	
CC[C@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C[C@@H](O)CCl)OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O	1076500379	WUTLOXOGFQPKLT-SFFYIQHWSA-N	630.183	0.260	50	10	KCGE	
Nc1c(S(=O)(=O)O)cc2c3c(cc(S(=O)(=O)O)cc13)C(=O)N(NC(=O)N/N=C/c1cccc(C=O)c1)C2=O	135892634	SFHYNDMGZXWXBU-LIMNOBDPSA-N	561.510	0.572	50	10	KCGE	
CO[C@]1(c2cccc(O[P@](=O)(O)O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)c2)OOC12C1CC3CC(C1)CC2C3	255971374	FGAATWUKMRDHGX-JWFRLSJQSA-N	544.490	0.325	50	10	KCGE	
O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)OC/C=C\COC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	210019034	KDWCMZJEWOBUND-VGGWXTIRSA-N	511.496	0.134	50	10	KCGE	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2OP(=O)(O)O)N(C)C1	2037498852	SPZJAFHRZHRDNU-AWPVFWJPSA-N	584.949	0.624	50	10	KCGE	
NS(=O)(=O)c1ccc(CN2C[C@H](C(=O)N3CCC[C@@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1	1872961110	IZIAXJWNNGKYNI-QZTJIDSGSA-N	500.581	0.459	50	10	KCGE	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN=Cc2c(O)nc(O)nc2O)c(OC)c1	254439949	HEINZYUQHAIZSJ-QGZVFWFLSA-N	516.467	0.322	50	10	KCGE	
CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccccc2)ccc1OCC(N)=O	254625355	QPFCRRWXBQKJEH-UHFFFAOYSA-N	521.494	0.838	50	10	KCGE	
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)C[C@@]2(OO)C(=O)O)cc1	2069610325	PIJRHJCAFGQALO-XMILKZAPSA-N	836.793	0.540	50	10	KCGE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1	504485327	OBMJQRLIQQTJLR-CJJYLCSASA-N	750.758	0.390	50	10	KCGE	
CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1B(O)O	2282708564	OGIOPXLMDUQUGA-UHFFFAOYSA-N	501.411	0.843	50	10	KCGE	
O=C(CCl)NN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(NC(=O)CCl)C4=O)cc2C1=O	105508005	KURIJOWBEMPNJM-UHFFFAOYSA-N	503.254	0.650	50	10	KCGE	
C[C@@H]1O[C@H](O[C@@H]2C[C@@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](I)[C@H](O)[C@@H]1O	1085210285	HDWHFQYNYXMYTJ-XVTOPPIUSA-N	642.395	0.232	50	10	KCGE	
CCCCCC[C@@H](O)[C@@H]1C2=C(C[C@@H]([C@H](O)[C@@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@@H]1O)[C@@H](O)OC2=O	1076447997	XOEFANNJIKAWGX-QHJOUBCTSA-N	520.531	0.489	50	10	KCGE	
COc1cc(C=NNC(=O)Cn2ncn(-c3ccccc3)c2=O)ccc1OC(=O)C=C1SC(=O)NC1=O	2041467655	OJYMYXMCWFLBBZ-UHFFFAOYSA-N	522.499	0.965	50	10	KCGE	
CC(=O)Nc1nc(NNC(=O)OC(C)(C)C)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c2n1	1614487895	DJLXGQHNMXDORU-HSSOGYSNSA-N	565.540	0.960	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](Br)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	1848433992	NLFHLQWXGDPOME-ACFFWTDYSA-N	699.453	0.001	50	10	KCGE	
CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)Cc1ccsc1B(O)O	2267376393	VAEPECGRRRTBNA-UHFFFAOYSA-N	507.440	0.609	50	10	KCGE	
COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCN(C)CC2)c1OC(=O)c1ccccc1	254502112	XJHZGTRLHPDRDC-UHFFFAOYSA-N	560.575	0.972	50	10	KCGE	
C[C@H](NC(=O)CO[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@H]21)C(=O)NNC(=O)/C=C/c1ccccc1	504009367	LMJHFDQNYTUWRF-HMPSBJBJSA-N	533.578	0.765	50	10	KCGE	
COc1cccc(N=c2[nH]c3c(c(=O)n(C)c(=O)n3C)n2CC(=O)NN=Cc2ccc(N(C)C)cc2)c1	2328615281	LXAJFWRTEHZACV-UHFFFAOYSA-N	504.551	0.824	50	10	KCGE	
COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@H]2C)ccc1OCC(N)=O	254387635	YGMDOFIJMKUKBH-CYBMUJFWSA-N	512.531	0.244	50	10	KCGE	
O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)Nc2cc(NC(=S)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)ccc2O)C1	256036718	YRXPSSSKOXFGIW-YGNMPJRFSA-N	547.533	0.774	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	616582550	UFUVLHLTWXBHGZ-FOBWMSDCSA-N	504.970	0.507	50	10	KCGE	in-vitro
CCC[C@@H]1C[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2OP(=O)(O)O)N(C)C1	616589725	OZDNESASKLVYBG-YOUYWQMTSA-N	504.970	0.507	50	10	KCGE	
CC/C=C1/C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1	2037498235	VHAXPPPXMXEIOC-CJJDTBABSA-N	502.954	0.427	50	10	KCGE	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N1)C(C)C)C(=O)O	1082553753	MDPCXVXHYJDVHV-DISONHOPSA-N	547.744	0.481	50	10	KCGE	
Cc1cc(B(O)O)ccc1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C	2282377409	QHTUWHXOZMVVGP-UHFFFAOYSA-N	501.411	0.715	50	10	KCGE	
O=S1(=O)C[C@H](Cl)[C@H](NC(=S)OCCCCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	59568419	NVSVZDGNPCDUTK-NNYUYHANSA-N	513.512	0.358	50	10	KCGE	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=O)c1[nH]cnc1C(=O)N/N=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21	60188494	GPHYZECVGGEDPD-UHFFFAOYSA-N	532.389	0.399	50	10	KCGE	
CS(=O)(=O)SCCNC(=O)CCOPNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	1848437299	JZXKYVIWAZUONJ-SLEUVZQESA-N	500.605	0.553	50	10	KCGE	
NS(=O)(=O)c1ccc(CCN2C[C@@H](C(=O)N3CCC[C@@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1	1872961300	JMGZMADHOWQWOU-MOPGFXCFSA-N	514.608	0.502	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)c2cc(B(O)O)cs2)CC1	2282715011	ZSKNTTRVMBHQEW-UHFFFAOYSA-N	519.451	0.906	50	10	KCGE	
C[C@@H](CC(=O)NCCOCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)SSc1ccccn1	2060423652	HSNHWOONRUZFJC-QWHCGFSZSA-N	521.595	0.597	50	10	KCGE	
CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)ccc1OCC(N)=O	263630152	JOKWVFZWLWIVMG-UHFFFAOYSA-N	539.484	0.977	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B(O)O)cc2F)CCN1C(=O)OC(C)(C)C	2282354959	AIKUDFQCMPCORH-UHFFFAOYSA-N	503.358	0.899	50	10	KCGE	
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CCl)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@H](N)[C@@H]1O	256434026	ITKOEDSXQQIBIK-MCXITTCPSA-N	547.944	0.945	50	10	KCGE	
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)CCl	644163855	GRXANEWUMQJHCJ-FXKZBUDASA-N	643.046	0.014	50	10	KCGE	
CCOP(=O)(CC[C@H]1O[C@H](OC[C@@H]2NC(=O)OC2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)OCC	1887514860	HQXCFFGHNMSVHI-URNBORRASA-N	553.454	0.814	50	10	KCGE	
OB(O)c1cc(Br)cnc1-n1cnc(I)c1I	2217162078	GTGVNNHBUDTMIH-UHFFFAOYSA-N	519.671	0.919	50	10	KCGE	
NC(N)=NCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](N)Cc1ccc(O)c(I)c1)C(=O)CCl	111486613	DRUDCIXYRLXCIP-OWCLPIDISA-N	592.866	0.204	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2OP(=O)(O)O)N(C)C1	1775963688	SPZJAFHRZHRDNU-KUFWFHMDSA-N	584.949	0.624	50	10	KCGE	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCOC(=O)CCSSCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	197960224	ZQFLLLCTGRIASY-UJKGCTCZSA-N	656.783	0.007	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2OP(=O)(O)O)N(C)C1	1848434837	OZDNESASKLVYBG-PTKALUIOSA-N	504.970	0.507	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2sccc2B(O)O)C1	2272024180	HRMXMZDAFPCOEI-UHFFFAOYSA-N	505.424	0.563	50	10	KCGE	
CCCCC/C=C/C(=S)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)OOO[P@](=O)(O)OOOC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)(O)O	1933288796	DSCVVCZWEKOZDG-GDJAACNLSA-N	955.720	0.612	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)Cc2ncsc2B(O)O)C1	2287599955	VJJJXMHNAHUJJJ-UHFFFAOYSA-N	520.439	0.099	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]2O)N(C)C1	1848442052	ZMGZEXFHZBYORP-KPYGTAOTSA-N	504.970	0.507	50	10	KCGE	
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](I)[C@@H](O)[C@@H]1O	504321871	CIDNKDMVSINJCG-CBKZRJBSSA-N	640.379	0.440	50	10	KCGE	
O=C(NCCCCCCNC(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl)O[C@H]1CS(=O)(=O)C[C@H]1Cl	106916136	JCEBBZXUKSUEDW-LVEBTZEWSA-N	509.430	0.808	50	10	KCGE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1	504485328	OBMJQRLIQQTJLR-HFRHWSQVSA-N	750.758	0.390	50	10	KCGE	
O=C(CNC(=O)C1CCCCC1)NNC(=O)c1ccc(C(=O)NNC(=O)CNC(=O)C2CCCCC2)cc1	100102607	WCTJBLCBHKVOQK-UHFFFAOYSA-N	528.610	0.602	50	10	KCGE	
NS(=O)(=O)c1ccc(CCN2C[C@H](C(=O)N3CCC[C@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1	1872961306	JMGZMADHOWQWOU-RBUKOAKNSA-N	514.608	0.502	50	10	KCGE	
CCOC(=O)c1ccc(OCC(=O)NNC(=O)CCCC(=O)NNC(=O)COc2ccc(C(=O)OCC)cc2)cc1	100141155	PIHRWRBWBOBFFZ-UHFFFAOYSA-N	572.571	0.963	50	10	KCGE	
COc1ccc(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)cc1B(O)O	2282357986	RNFFLZKFIVTTOA-UHFFFAOYSA-N	503.383	0.071	50	10	KCGE	
C/C(CN1C(=O)c2ccccc2C1=O)=N\NC(=O)CC(=O)N/N=C(\C)CN1C(=O)c2ccccc2C1=O	20158047	NEWKTEDASBAENT-CIOBDNPFSA-N	502.487	0.953	50	10	KCGE	
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)CCl	644163856	GRXANEWUMQJHCJ-JFNLIGNMSA-N	643.046	0.014	50	10	KCGE	
O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)NCCCCCCNC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	59568441	CPDNYTFRYRTAOR-LVEBTZEWSA-N	539.598	0.284	50	10	KCGE	
O=C(COc1ccc(Cl)cc1Cl)NN=Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2297504512	USRQSQHXYGXTNN-KPACCLEDSA-N	501.319	0.701	50	10	KCGE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(CO)=N\NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1	888086798	OBMJQRLIQQTJLR-CXPBLKISSA-N	750.758	0.390	50	10	KCGE	
CS(=O)(=O)SCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	44699192	TUEAAZJTOPXKFH-XYJFISCASA-N	513.704	0.571	50	10	KCGE	in-vitro
COc1cc(/C=N/NC(=O)c2nonc2C(=O)N/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O	103750915	XDBSFCHNCLDITI-KVJLFNRQSA-N	544.393	0.842	50	10	KCGE	
CS(=O)(=O)SCCNC(=O)CCOPNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	1848437300	JZXKYVIWAZUONJ-TYNCELHUSA-N	500.605	0.553	50	10	KCGE	
COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@H]2C)cc([N+](=O)[O-])c1O	254304367	ZLQFDDGAXPHUIW-LLVKDONJSA-N	500.476	0.993	50	10	KCGE	
CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(B(O)O)cc1Cl	2267415663	DNSAVUWVQFXBEU-UHFFFAOYSA-N	507.802	0.716	50	10	KCGE	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCCCCl)[C@H]3[C@H](O)[C@@H]12	100754015	IUJWLJFAPCFVGG-QMANMTJXSA-N	553.033	0.838	50	10	KCGE	
CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2C(N)=O)ccc1O	254382393	VQGOFEGISNVXQN-UHFFFAOYSA-N	506.483	0.812	50	10	KCGE	
C[C@@H]1O[C@@H](O[C@@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](I)[C@@H](O)[C@H]1O	198121055	HDWHFQYNYXMYTJ-MTWGIXAZSA-N	642.395	0.232	50	10	KCGE	in-vitro
CC(=O)O[C@H](C(=O)NNC(=O)c1ccc(Cl)cc1)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)NNC(=O)c1cccc(Cl)c1	1615951370	XVKLGGGEFYWFOO-LWSSLDFYSA-N	683.454	0.942	50	10	KCGE	
CS(=O)(=O)SCCN(CCSS(C)(=O)=O)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	44699333	WZHWRGACRKJFAB-KCQAQPDRSA-N	519.758	0.926	50	10	KCGE	in-vitro
O=C(COc1ccc(Br)cc1)NN=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	254703693	JUVRGEWKOGRRMC-QNDFHXLGSA-N	511.325	0.157	50	10	KCGE	
NC(N)=NCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)c(I)c1)C(=O)CCl	111486611	DRUDCIXYRLXCIP-HRCADAONSA-N	592.866	0.204	50	10	KCGE	
O=C(NCCCCCCNC(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl)O[C@@H]1CS(=O)(=O)C[C@H]1Cl	106916138	JCEBBZXUKSUEDW-XJFOESAGSA-N	509.430	0.808	50	10	KCGE	
CCOc1cc(C=NNC(=O)C(=O)NCc2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCOCC1	15899780	CJYXHEWQKPNMTB-UHFFFAOYSA-N	512.519	0.818	50	10	KCGE	
CCCCC/C=C/C(=S)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)OOO[P@](=O)(O)OOOC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O	1933288799	DSCVVCZWEKOZDG-WENDPCCESA-N	955.720	0.612	50	10	KCGE	
CS(=O)(=O)SCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	44699189	TUEAAZJTOPXKFH-RYRKJORJSA-N	513.704	0.571	50	10	KCGE	in-vitro
N#CSc1ccc(NC(=O)[C@@H](CO)NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1	1866655009	JGXMIDQWAZSVFR-RTBURBONSA-N	523.614	0.950	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)c2ccc(B(O)O)s2)CC1	2282085753	CPHDDANZDVCING-UHFFFAOYSA-N	519.451	0.906	50	10	KCGE	
COC(=O)C1=c2sc(=Cc3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(O)c(OC)c1	254478218	AOWXLDRYZMSULN-HXUWFJFHSA-N	507.524	0.939	50	10	KCGE	
Cn1nc(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B(O)O)c1Cl	2281657345	XZQMIEQBBUWSIM-UHFFFAOYSA-N	503.793	0.681	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@H](O)[C@H]2OP(=O)(O)O)N(C)C1	1775963690	SPZJAFHRZHRDNU-YOUYWQMTSA-N	584.949	0.624	50	10	KCGE	
Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)NNC(=O)c4ccc(O)c(O)c4)c4csc(N)n4)[C@H]3SC2)n2nc(C(=O)O)nc2n1	195822015	KLYNTNRELYHTCT-MRANZGMHSA-N	827.840	0.072	50	10	KCGE	
CN(CC(=O)NCCCOCCOCCOCCCNC(=O)CCl)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	72131041	GLXVFGLSQSYSKA-SKPFHBQLSA-N	594.175	0.472	50	10	KCGE	in-vitro
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2OP(=O)(O)O)N(C)C1	255993644	OZDNESASKLVYBG-GNMHTQMASA-N	504.970	0.507	50	10	KCGE	
C[C@H](CC(=O)NCCOCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)SSc1ccccn1	2060423650	HSNHWOONRUZFJC-CHWSQXEVSA-N	521.595	0.597	50	10	KCGE	
CS(=O)(=O)SCCN(CCSS(C)(=O)=O)C(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	44699331	WZHWRGACRKJFAB-VNHYZAJKSA-N	519.758	0.926	50	10	KCGE	in-vitro
CC(=O)OC[C@H]1O[C@H](OCCI)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	616582695	GHUHKLKAXBLEAS-QCODTGAPSA-N	502.254	0.521	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)Cc2ccsc2B(O)O)C1	2282414249	QASYVLUOYWIWHV-IBGZPJMESA-N	509.459	0.969	50	10	KCGE	
NS(=O)(=O)c1ccc(CN2C[C@@H](C(=O)N3CCC[C@@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1	1872961109	IZIAXJWNNGKYNI-MSOLQXFVSA-N	500.581	0.459	50	10	KCGE	
CS(=O)(=O)SCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	44699190	TUEAAZJTOPXKFH-SOLBZPMBSA-N	513.704	0.571	50	10	KCGE	in-vitro
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	36386823	USRQSQHXYGXTNN-KCKHCHECSA-N	501.319	0.701	50	10	KCGE	biogenic
C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@@H](I)[C@@H](O)[C@H]1O	72130179	HDWHFQYNYXMYTJ-GDXROGRMSA-N	642.395	0.232	50	10	KCGE	in-vitro
COc1cc(C=NNC(=O)c2nonc2C(=O)NN=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O	1084472133	XDBSFCHNCLDITI-UHFFFAOYSA-N	544.393	0.842	50	10	KCGE	
CS(=O)(=O)SCCNC(=O)[C@H](N)CCCCNC(=O)CCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21	77302185	SZZOXRDVGZPXPI-URFJDIBFSA-N	622.880	0.812	50	10	KCGE	in-vitro
COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)ccc1OCC(N)=O	254745517	HLEXQUXNQFCZRG-UHFFFAOYSA-N	525.457	0.587	50	10	KCGE	
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CCl)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@H](N)[C@H]1O	256434031	ITKOEDSXQQIBIK-XOLXHRCGSA-N	547.944	0.945	50	10	KCGE	
CS(=O)(=O)SCCN(CCSS(C)(=O)=O)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	44699332	WZHWRGACRKJFAB-YDHLFZDLSA-N	519.758	0.926	50	10	KCGE	in-vitro
O=C(O)CCCNC(=O)C(NC(=O)CCSSCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)NCCCC(=O)O	72130440	KDGXSMHQQNUTBY-HYFFOGBASA-N	678.856	0.047	50	10	KCGE	in-vitro
O=C(NCCCCCCNC(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl	106916141	JCEBBZXUKSUEDW-IGQOVBAYSA-N	509.430	0.808	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](Br)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	1848433994	NLFHLQWXGDPOME-QVVVBPFFSA-N	699.453	0.001	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)c2sccc2B(O)O)CC1	2282700294	PPUUGMIKTCWCEI-UHFFFAOYSA-N	519.451	0.906	50	10	KCGE	
COCC(=O)NNC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1	1084236417	HXRPBAYCIINCFS-UHFFFAOYSA-N	528.599	0.467	50	10	KCGE	
CCCCCC[C@@H](O)[C@@H]1C2=C(C[C@H]([C@H](O)[C@@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@@H]1O)C(=O)OC2=O	30731457	ZJTBTDVZNGBSNG-RETZLTROSA-N	518.515	0.697	50	10	KCGE	in-vitro
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]2O)N(C)C1	1848434847	ZMGZEXFHZBYORP-OISLLWLCSA-N	504.970	0.507	50	10	KCGE	
COc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)c(OC)c2)C=3C(N)=O)cc1OC	16227172	YPRZFICKTSKASA-FSBBIFGZSA-N	520.567	0.857	50	10	KCGE	
Cc1sc(B(O)O)cc1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C	2267390783	JCIRMXWHRAIBIG-UHFFFAOYSA-N	507.440	0.776	50	10	KCGE	
CCCCCC[C@H](O)[C@H]1C2=C(C[C@@H]([C@@H](O)[C@@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(=O)OC2=O	100111288	ZJTBTDVZNGBSNG-KPRCCAMYSA-N	518.515	0.697	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H]2O)N(C)C1	1848434848	ZMGZEXFHZBYORP-YHCPATAFSA-N	504.970	0.507	50	10	KCGE	
CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1cccc(B(O)O)c1	2282713412	DURRDKAMLBAETG-UHFFFAOYSA-N	501.411	0.843	50	10	KCGE	
N=C(CCN1C(=O)c2ccccc2C1=O)NNC(=O)CCCC(=O)NNC(=N)CCN1C(=O)c2ccccc2C1=O	106961172	URNPSPODMACDAK-UHFFFAOYSA-N	560.571	0.725	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@H](Br)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	1565535750	DNCXZNISOVOMCH-JWVNSMQGSA-N	699.453	0.001	50	10	KCGE	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)C(=O)N2	1081675500	WSJVAPAQFLTCDD-PZELGXHYSA-N	529.729	0.567	50	10	KCGE	
COc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OCC(=O)N4CCOCC4)c(OC)c2)C=3C#N)ccc1OCC(=O)N1CCOCC1	254519582	USUOKNMCONWVSQ-XIFFEERXSA-N	728.784	0.354	50	10	KCGE	
NS(=O)(=O)c1ccc(CN2C[C@H](C(=O)N3CCC[C@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1	1872961112	IZIAXJWNNGKYNI-ZWKOTPCHSA-N	500.581	0.459	50	10	KCGE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(CO)=N\NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1	888086801	OBMJQRLIQQTJLR-MAPVCUMXSA-N	750.758	0.390	50	10	KCGE	
CCC=C1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@H](O)[C@@H]2O)N(C)C1	2333068669	VHAXPPPXMXEIOC-QLLNYRNOSA-N	502.954	0.427	50	10	KCGE	
O=C(CCCCC(=O)NNC(=O)COc1ccc([N+](=O)[O-])cc1)NNC(=O)COc1ccc([N+](=O)[O-])cc1	100053192	FXHPHWNIKCLDEM-UHFFFAOYSA-N	532.466	0.816	50	10	KCGE	
O=C(Cn1cnc(I)c1I)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl	1884256540	XORBBCHNCJBXNB-NTSWFWBYSA-N	529.525	0.613	50	10	KCGE	
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)C[C@]2(OO)C(=O)O)cc1	2069610314	PIJRHJCAFGQALO-REMUOMFASA-N	836.793	0.540	50	10	KCGE	
CN1CCN(c2ccc(C=NNC(=O)c3nonc3C(=O)NN=Cc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)cc2[N+](=O)[O-])CC1	1084120603	LYGRIRRYODDXTQ-UHFFFAOYSA-N	648.641	0.917	50	10	KCGE	
C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@@H](I)[C@H](O)[C@@H]1O	1848436922	HDWHFQYNYXMYTJ-OPEBIFMZSA-N	642.395	0.232	50	10	KCGE	
CO[C@H]1O[C@H](Cn2nnc(C(=O)NN)c2C(=O)NN)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	198686878	CUTPCVJDXJMVKP-HRSOHXAMSA-N	673.639	0.533	50	10	KCGE	
COc1cc(C=NNC(=O)Cn2c(=NCCc3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)ccc1O	2328615226	BTUYQWMTNAYZNM-UHFFFAOYSA-N	505.535	0.375	50	10	KCGE	
N[C@H](CSSC[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	256017123	ZZWGDFPODQWICQ-JVSBHGNQSA-N	566.658	0.058	50	10	KCGE	
COc1cc(C=NNC(=O)Cn2ncn(-c3ccccc3)c2=O)ccc1OC(=O)/C=C1\SC(=O)NC1=O	254387386	OJYMYXMCWFLBBZ-OYNWGCRRSA-N	522.499	0.965	50	10	KCGE	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](CI)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	888086138	HAYDJQKCBPLNJY-PCIRLDFKSA-N	746.453	0.041	50	10	KCGE	
NC(=O)Cn1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCc3ccccc32)c(-c2ccccc2)n1	254385109	RIJYBDBSZQRPRK-UHFFFAOYSA-N	552.559	0.908	50	10	KCGE	
CCCCCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)CCl)C(C)C	256874595	NHBJTTGFHCHQHS-AQWTWLKTSA-N	744.427	0.766	50	10	KCGE	
C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](I)[C@H](O)[C@H]1O	3918134	CIDNKDMVSINJCG-GKXONYSUSA-N	640.379	0.440	50	10	KCGE	investigational
C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC(=O)CN(C)[C@@H](Cc1ccccc1)C(=O)CCl	136882869	LYYBTOIPJYEMFB-CZAAIQMYSA-N	502.999	0.761	50	10	KCGE	
CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1cscc1B(O)O	2267417954	ZJOZCTDZEVPAPQ-UHFFFAOYSA-N	507.440	0.904	50	10	KCGE	
CS(=O)(=O)SC[C@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)C(=O)O	504441979	XPBDVBAHCRNQPR-YRBFXIGRSA-N	538.714	0.651	50	10	KCGE	in-vitro
CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C[C@@H](O)CCl)OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O	1076500380	WUTLOXOGFQPKLT-SJUWPZDKSA-N	630.183	0.260	50	10	KCGE	
O=C(NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2)c1nonc1C(=O)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2	1084373324	XXWIYAMWWVBDET-UHFFFAOYSA-N	540.361	0.871	50	10	KCGE	
COc1cc(C=NNC(=O)Cn2ncn(-c3ccccc3)c2=O)ccc1OC(=O)/C=C1/SC(=O)NC1=O	254387387	OJYMYXMCWFLBBZ-WYKQUYGISA-N	522.499	0.965	50	10	KCGE	
O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)OC/C=C/COC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	59568427	KDWCMZJEWOBUND-UOFPCKCQSA-N	511.496	0.134	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1	1848434838	UFUVLHLTWXBHGZ-NHFGAALLSA-N	504.970	0.507	50	10	KCGE	
CC(=NNC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1ccc(S(=O)(=O)NCCO)cc1	2297635230	SGLJWNMFQVNAHN-UHFFFAOYSA-N	523.618	0.790	50	10	KCGE	
O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)OCCCCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	59568417	NVSVZDGNPCDUTK-WRWGMCAJSA-N	513.512	0.358	50	10	KCGE	
Cc1cc(S(=O)(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)sc1B(O)O	2287598451	GMPIBHORIPBACQ-UHFFFAOYSA-N	519.451	0.871	50	10	KCGE	
NC(=O)C(=O)N/N=C(/C[C@@]1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21)C(=O)c1ccc(Br)cc1	48553557	DCSWAJWRYYMZOC-CSMVZQPBSA-N	504.253	0.728	50	10	KCGE	
CCCCCC[C@@H](O)[C@@H]1C2=C(C[C@H]([C@H](O)[C@@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)[C@@H](O)OC2=O	575337916	XOEFANNJIKAWGX-WWZYIZRHSA-N	520.531	0.489	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@H](O[C@H]2[C@H](COC(C)=O)O[C@H](Br)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	256109426	NLFHLQWXGDPOME-KPNVEMANSA-N	699.453	0.001	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](Br)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2037829145	NLFHLQWXGDPOME-UTYYBENCSA-N	699.453	0.001	50	10	KCGE	
COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)cc([N+](=O)[O-])c1O	254304369	ZLQFDDGAXPHUIW-NSHDSACASA-N	500.476	0.993	50	10	KCGE	
COc1ccc(N(CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2Cl)S(=O)(=O)c2c(C)nn(C)c2C)cc1	20239835	VSJQNAYQZOBARA-IRXDYDNUSA-N	505.018	0.761	50	10	KCGE	
CN1C(=O)[C@@]23C[C@]4([C@]56c7ccccc7N[C@@H]5N5C(=O)[C@@]7(CO)SS[C@@]5(C(=O)N7C)[C@H]6O)c5ccccc5N[C@@H]4N2C(=O)[C@@]1(CO)SS3	257503941	OLXORCJJIALLFZ-KTWJAMFTSA-N	712.857	0.305	50	10	KCGE	
CC(=NNC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)NCCO)c1	2297635212	JSDZCFUDRALXDW-UHFFFAOYSA-N	523.618	0.790	50	10	KCGE	
CN(CC(=O)NCCCOCCOCCOCCCNC(=O)CI)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	72131445	QCCPLGMDBLUCGS-SKPFHBQLSA-N	685.626	0.668	50	10	KCGE	in-vitro
COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)ccc1OCC(N)=O	254556305	BFYLQHLEKOUNRP-UHFFFAOYSA-N	532.568	0.205	50	10	KCGE	
O=C(Cn1cnc(I)c1I)N[C@H]1CS(=O)(=O)C[C@@H]1Cl	1884256543	XORBBCHNCJBXNB-WDSKDSINSA-N	529.525	0.613	50	10	KCGE	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H]1CSSC[C@H](N)C(=O)N1)C(C)C)C(=O)O	1082553755	MDPCXVXHYJDVHV-NNPSNHGLSA-N	547.744	0.481	50	10	KCGE	
O=S1(=O)C[C@H](Cl)[C@H](NC(=S)NCCCCCCNC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	59568444	CPDNYTFRYRTAOR-IGQOVBAYSA-N	539.598	0.284	50	10	KCGE	
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCNC(=O)CCSSCCC(=O)ON1C(=O)CCC1=O	100507098	LWPHUVGDBNUVHA-WIEQDCTASA-N	575.735	0.713	50	10	KCGE	
CS(=O)(=O)SC[C@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)O	72130425	XPBDVBAHCRNQPR-XSWJXKHESA-N	538.714	0.651	50	10	KCGE	in-vitro
CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1c(F)cc(F)cc1B(O)O	2282727456	YZSSKSKBGODLLY-UHFFFAOYSA-N	509.337	0.341	50	10	KCGE	
C[C@H]1O[C@@H](O[C@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](I)[C@@H](O)[C@H]1O	77271694	HDWHFQYNYXMYTJ-LVCLEZQHSA-N	642.395	0.232	50	10	KCGE	in-vitro
COc1ccc(N(CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)S(=O)(=O)c2c(C)nn(C)c2C)cc1	245380941	VSJQNAYQZOBARA-SJORKVTESA-N	505.018	0.761	50	10	KCGE	
COc1ccc(N(CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)S(=O)(=O)c2c(C)nn(C)c2C)cc1	20239832	VSJQNAYQZOBARA-DLBZAZTESA-N	505.018	0.761	50	10	KCGE	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N1)C(C)C)C(=O)O	1082553754	MDPCXVXHYJDVHV-KFGODFMUSA-N	547.744	0.481	50	10	KCGE	
CS(=O)(=O)SCCOCCOCCOCCOCCOCCOCCOCCOCCOCCSS(C)(=O)=O	97978846	DYBUZKSPXPHZEC-UHFFFAOYSA-N	646.865	0.521	50	10	KCGE	in-vitro
CC(=O)OC[C@@H]1O[C@H](O[C@H]2[C@H](COC(C)=O)O[C@@H](Br)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	256109411	NLFHLQWXGDPOME-FWFNVBNBSA-N	699.453	0.001	50	10	KCGE	
NS(=O)(=O)c1ccc(CCN2C[C@H](C(=O)N3CCC[C@@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1	1872961308	JMGZMADHOWQWOU-RTBURBONSA-N	514.608	0.502	50	10	KCGE	
CCO[Si](CCCNC(=O)NCCOCCNC(=O)CCCN1C(=O)C=CC1=O)(OCC)OCC	2084273072	VORZEPVZKXOHKD-UHFFFAOYSA-N	516.668	0.562	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	616582552	UFUVLHLTWXBHGZ-OUQWLCCFSA-N	504.970	0.507	50	10	KCGE	
O=C(NCCCCCCNC(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl)O[C@H]1CS(=O)(=O)C[C@@H]1Cl	106916140	JCEBBZXUKSUEDW-XDQVBPFNSA-N	509.430	0.808	50	10	KCGE	
C/C(=N/NC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1ccc(S(=O)(=O)NCCO)cc1	2059028323	SGLJWNMFQVNAHN-UCQKPKSFSA-N	523.618	0.790	50	10	KCGE	
C=CC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)OC)C(=O)CCl)[C@H]2SC1	1848441100	BBJCUIVQRNPRPF-ACABLFCKSA-N	501.945	0.522	50	10	KCGE	
O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)C[C@@H](Cc1ccc(N=C=S)cc1)N(CC(=O)O)CC(=O)O	100340114	QZVREUUCWLULJM-HKBOAZHASA-N	594.643	0.972	50	10	KCGE	in-vitro
N=C(N)NCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)CCl	97975725	PJFSUJMJVYGASC-NJYVYQBISA-N	501.031	0.840	50	10	KCGE	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CN4C[C@H](Cl)C(=O)[C@@H](Cl)C4)[C@@H]3SC2)s1	226551205	DBMDBAPIBRTYIU-ZZTKVPBPSA-N	552.487	0.777	50	10	KCGE	
COc1cccc(-c2c(C(=O)NN=C3C(=O)N(CC(=O)O)c4ccccc43)nnn2-c2nonc2N)c1	254865291	FBPHRSCQOJQPNT-UHFFFAOYSA-N	503.435	0.473	50	10	KCGE	
CS(=O)(=O)SCCNC(=O)[C@H](N)CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	504689979	SZZOXRDVGZPXPI-NVJIOZQYSA-N	622.880	0.812	50	10	KCGE	in-vitro
CCC=C1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	2333068668	VHAXPPPXMXEIOC-PXSCQDBCSA-N	502.954	0.427	50	10	KCGE	
CCOC(=O)C1=NO[C@@H](Cc2c(C=NNC(=O)[C@H]3CCCNC3=O)c3c(c(OC)c2OC)OCO3)C1	254837615	IKDZYALPMKRZRR-STQMWFEESA-N	504.496	0.659	50	10	KCGE	
O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)OC/C=C/COC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	59568426	KDWCMZJEWOBUND-FPCGYBMRSA-N	511.496	0.134	50	10	KCGE	
Cn1c(=O)c2c(nc(Oc3cccc(C=NNC(=O)Cn4nnc(-c5ccc(F)cc5)n4)c3)n2C)n(C)c1=O	254481700	IBUSPMUDBANEQO-UHFFFAOYSA-N	532.496	0.706	50	10	KCGE	
O=C(CCC(=O)NNC(=O)CCCC(=O)NNC(=O)CCC(=O)NCc1ccccc1)NCc1ccccc1	100049169	OXGCXWSWPDMTFF-UHFFFAOYSA-N	538.605	0.645	50	10	KCGE	
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCNC(=O)CCSSCCC(=O)ON1C(=O)CCC1=O	100507106	LWPHUVGDBNUVHA-LRAJWGHMSA-N	575.735	0.713	50	10	KCGE	
CS(=O)(=O)SCCC(=O)N(Cc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	504815116	HQUFVVUHNCJZJK-OAHLLOKOSA-N	607.627	0.372	50	10	KCGE	in-vitro
O=C(CBr)Nc1ccc(O[P@](=O)(OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)OP(=O)(O)O)cc1	642772654	ZGDWTJSPDJICGX-ZQHUFFMDSA-N	616.207	0.215	50	10	KCGE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CI)[C@H](O)[C@H](C)O1	1857792068	SAGBOHNSGVDWII-MUTSDZRXSA-N	711.458	0.594	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2OP(=O)(O)O)N(C)C1	616589730	OZDNESASKLVYBG-ZVJXHMIPSA-N	504.970	0.507	50	10	KCGE	
CO[C@]1(c2cccc(O[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)c2)OOC12C1CC3CC(C1)CC2C3	255971373	FGAATWUKMRDHGX-CJIGLUCESA-N	544.490	0.325	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](OC(C)=O)[C@@H](Br)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	575231702	OCVWJMGXJXJBCO-GCCJAWMWSA-N	699.453	0.001	50	10	KCGE	
CC(=O)O[C@H](C(=O)NNC(=O)c1cccc(Cl)c1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)NNC(=O)c1ccc(Cl)cc1	1615951372	XVKLGGGEFYWFOO-SBFWRKJZSA-N	683.454	0.942	50	10	KCGE	
CS(=O)(=O)SCCNC(=O)CCOPNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	1848437301	JZXKYVIWAZUONJ-XUJVJEKNSA-N	500.605	0.553	50	10	KCGE	
COc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OC)c(OC)c2)C=3C(N)=O)cc1OC	16227174	YPRZFICKTSKASA-QWTUVSAPSA-N	520.567	0.857	50	10	KCGE	
C[C@@H]1O[C@@H](O[C@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](I)[C@@H](O)[C@H]1O	77271699	HDWHFQYNYXMYTJ-LYIAPLEUSA-N	642.395	0.232	50	10	KCGE	in-vitro
O=C(O)CN(CC(=O)O)[C@@H](Cc1ccc(N=C=S)cc1)CN(CC(=O)O)[C@@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O	111483320	QZVREUUCWLULJM-HBMCJLEFSA-N	594.643	0.972	50	10	KCGE	
O=C(Nc1ccc(O)c(NC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)c1)N[C@@H]1CS(=O)(=O)C[C@H]1Cl	230132373	DPZYMVUWHAPOTN-LYIQGSDWSA-N	515.397	0.444	50	10	KCGE	
C[C@H](NC(=O)CO[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]21)C(=O)NNC(=O)/C=C/c1ccccc1	504009379	LMJHFDQNYTUWRF-WZRHZMRBSA-N	533.578	0.765	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	616582553	UFUVLHLTWXBHGZ-PTKALUIOSA-N	504.970	0.507	50	10	KCGE	in-vitro
COCCOC(=O)CCC(=O)NC(=S)NNC(=O)c1ccc(OC)c(I)c1	14645254	SFOYDYDAGYRAMT-UHFFFAOYSA-N	509.322	0.905	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](Br)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	256109417	NLFHLQWXGDPOME-IBELJKMNSA-N	699.453	0.001	50	10	KCGE	
N#CSc1ccc(NC(=O)[C@H](CO)NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1	1866655006	JGXMIDQWAZSVFR-MOPGFXCFSA-N	523.614	0.950	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](Br)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	1848433993	NLFHLQWXGDPOME-OSIMSQROSA-N	699.453	0.001	50	10	KCGE	
O=C(O)CN(C[C@H](COCc1ccccc1)N1CC(=O)OC(=O)C1)C[C@H](COCc1ccccc1)N1CC(=O)OC(=O)C1	143724206	ISTVAGKGKUOGOC-JWQCQUIFSA-N	597.621	0.315	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]2O)N(C)C1	1848442053	ZMGZEXFHZBYORP-STLSKZMPSA-N	504.970	0.507	50	10	KCGE	
CN1C(=O)[C@@]23C[C@]4([C@]56c7ccccc7N[C@@H]5N5C(=O)[C@@]7(CO)SS[C@@]5(C(=O)N7C)[C@H]6O)c5ccccc5N[C@H]4N2C(=O)[C@@]1(CO)SS3	257503942	OLXORCJJIALLFZ-SXZSJNCJSA-N	712.857	0.305	50	10	KCGE	
CS(=O)(=O)SCCNC(=O)[C@H](N)CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	504689980	SZZOXRDVGZPXPI-QTDGGUCWSA-N	622.880	0.812	50	10	KCGE	in-vitro
C[C@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@H](C(=O)O)NC1=O	1848436866	KDRDDUWNTUSPFR-GASQZVLWSA-N	932.139	0.421	50	10	KCGE	
CS(=O)(=O)SC[C@@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)O	72130426	XPBDVBAHCRNQPR-KRXQYRFLSA-N	538.714	0.651	50	10	KCGE	in-vitro
CO[Si](CCCNC(=O)NCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)(OC)OC	169995556	SVOXDVNFNXQONT-AOIWGVFYSA-N	535.740	0.412	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](Br)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257407271	DNCXZNISOVOMCH-XJGWTMDJSA-N	699.453	0.001	50	10	KCGE	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCNC(=O)CCSSCCC(=O)ON1C(=O)CCC1=O	306121814	LWPHUVGDBNUVHA-VFCRVFHLSA-N	575.735	0.713	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2OP(=O)(O)O)N(C)C1	255993646	OZDNESASKLVYBG-ZNFJMINFSA-N	504.970	0.507	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]2OP(=O)(O)O)N(C)C1	1775963689	SPZJAFHRZHRDNU-STLSKZMPSA-N	584.949	0.624	50	10	KCGE	
N[C@H](CSSC[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	255970383	DVUJPPNUQZDHNF-JVSBHGNQSA-N	534.660	0.647	50	10	KCGE	
COC(=O)C1=c2sc(=Cc3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(O)c(OC)c1	254478216	AOWXLDRYZMSULN-FQEVSTJZSA-N	507.524	0.939	50	10	KCGE	
COOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCO	97978718	LRTOOUNYCMBGOK-UHFFFAOYSA-N	736.890	0.569	50	10	KCGE	in-vitro
Cn1nc(B(O)O)cc1S(=O)(=O)NCCCONC(=O)OCC1c2ccccc2-c2ccccc21	2255660593	AFNBGVUCTWHMMA-UHFFFAOYSA-N	500.342	0.239	50	10	KCGE	
Cn1cc(B(O)O)c(S(=O)(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)n1	2255760022	KEOCZELERWIQDV-UHFFFAOYSA-N	500.342	0.239	50	10	KCGE	
CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)Cc1ncsc1B(O)O	2267390379	CNMYWAFYWHRPAE-UHFFFAOYSA-N	508.428	0.004	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2B(O)O)CCN1C(=O)OC(C)(C)C	2282374096	WNSXEGDEKNRWRV-UHFFFAOYSA-N	503.358	0.899	50	10	KCGE	
CCCCCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl)C(C)C	256874598	NHBJTTGFHCHQHS-OSSDZZHWSA-N	744.427	0.766	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](Br)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	575231643	NLFHLQWXGDPOME-BZABFBKJSA-N	699.453	0.001	50	10	KCGE	
CC(C)(C)OC(=O)COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CBr	888087955	UOZIGPXPPMIYNC-UHFFFAOYSA-N	604.532	0.972	50	10	KCGE	
CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1cc(B(O)O)cs1	2267612545	KPZHPGHYVFRMOM-UHFFFAOYSA-N	507.440	0.904	50	10	KCGE	
O=S1(=O)C[C@H](NC(=S)OCC=CCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)[C@@H](Cl)C1	2294869132	KDWCMZJEWOBUND-FIQHERPVSA-N	511.496	0.134	50	10	KCGE	
CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC1=O)C(=O)N2	95845690	TZODYIWCRGWHQB-CWQOZTLDSA-N	529.729	0.567	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)Cc2ncsc2B(O)O)C1	2282335036	JVXNKRAIYJXETO-QGZVFWFLSA-N	510.447	0.364	50	10	KCGE	
O=C(COc1ccc(Cl)cc1Cl)NN=Cc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2297504513	USRQSQHXYGXTNN-VLQCVTHLSA-N	501.319	0.701	50	10	KCGE	
O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCBr	2070728912	CONMQYJIZZDAOB-UHFFFAOYSA-N	623.531	0.649	50	10	KCGE	
C[C@@H]1O[C@@H](O[C@@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@@H](I)[C@@H](O)[C@H]1O	198121033	HDWHFQYNYXMYTJ-PMDMXNDQSA-N	642.395	0.232	50	10	KCGE	in-vitro
CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(F)c(B(O)O)c1	2282343835	RXFZXZILWDPWCI-UHFFFAOYSA-N	505.374	0.546	50	10	KCGE	
O=C(CBr)Nc1ccc(O[P@@](=O)(OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)OP(=O)(O)O)cc1	642772653	ZGDWTJSPDJICGX-HEORJUHDSA-N	616.207	0.215	50	10	KCGE	
O=S1(=O)C[C@H](Cl)[C@H](NC(=S)OCC=CCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	2294869134	KDWCMZJEWOBUND-NNYUYHANSA-N	511.496	0.134	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](Br)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257407272	DNCXZNISOVOMCH-ZLUFFAATSA-N	699.453	0.001	50	10	KCGE	
CS(=O)(=O)SC[C@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)C(=O)O	97977353	XPBDVBAHCRNQPR-LLDVTBCESA-N	538.714	0.651	50	10	KCGE	in-vitro
O=C(CSc1cnn[nH]1)NNC(=O)c1ccc2cc(C(=O)NNC(=O)CSc3cnn[nH]3)ccc2c1	105335226	CFBDDJSZQXVUEH-UHFFFAOYSA-N	526.564	0.183	50	10	KCGE	
CN1CCN(c2ccc(/C=N/NC(=O)c3nonc3C(=O)N/N=C/c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)cc2[N+](=O)[O-])CC1	164614993	LYGRIRRYODDXTQ-YAGSLNJISA-N	648.641	0.917	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](OP(=O)(O)O)[C@@H]2O)N(C)C1	256015988	ZMGZEXFHZBYORP-YNTZCUSBSA-N	504.970	0.507	50	10	KCGE	
C[C@H](NC(=O)CO[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21)C(=O)NNC(=O)/C=C/c1ccccc1	33897235	LMJHFDQNYTUWRF-CLUMNIEYSA-N	533.578	0.765	50	10	KCGE	
NC(N)=NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)CCl	206985938	PJFSUJMJVYGASC-QHAWAJNXSA-N	501.031	0.630	50	10	KCGE	
O=C(N[C@@H](CB(O)O)C(=O)O)c1cc(I)cc(I)c1O	2161079105	NXCFXCRXTPVWCB-ZETCQYMHSA-N	504.811	0.257	50	10	KCGE	
CCN1C(=O)c2ccc(C(=O)NNC(=O)[C@@H](C#N)C(=O)c3ccc4c(c3)C(=O)N(CC)C4=O)cc2C1=O	9694281	YNTCFSJWLVLBKT-SFHVURJKSA-N	501.455	0.702	50	10	KCGE	
CCOC(=O)C1=NO[C@@H](Cc2c(C=NNC(=O)c3cc(CO)on3)c(OC)c3c(c2OC)OCO3)C1	254393858	VIOZRXFPDJJAPJ-NSHDSACASA-N	504.452	0.927	50	10	KCGE	
N[C@@H](C[C@@H]1C=[IH2]C(Oc2ccc(O)cc2)=[IH2]C1)C(=O)O	1857791124	PIAOFYDJBXEZAE-KCJUWKMLSA-N	507.106	0.963	50	10	KCGE	
O=C(CBr)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CBr	2049382520	YNBOGVBIQGRVSC-UHFFFAOYSA-N	786.549	0.191	50	10	KCGE	
CCCCCC[C@H](O)[C@H]1C2=C(C[C@@H]([C@@H](O)[C@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)[C@H](O)OC2=O	2058790032	XOEFANNJIKAWGX-GTELJOMFSA-N	520.531	0.489	50	10	KCGE	
CO[Si](CCCNC(=O)NCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)(OC)OC	575408835	SVOXDVNFNXQONT-JENIJYKNSA-N	535.740	0.412	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2cc(B(O)O)cs2)C1	2271978290	QEBXNYVMVSDWJU-UHFFFAOYSA-N	505.424	0.563	50	10	KCGE	
CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)Cc1cccc(B(O)O)c1	2282347256	VRJHNLUMHFUGER-UHFFFAOYSA-N	501.411	0.548	50	10	KCGE	
CCCCCC[C@@H](O)[C@@H]1C2=C(C[C@@H]([C@H](O)[C@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@@H]1O)[C@@H](O)OC2=O	1076447995	XOEFANNJIKAWGX-JKHBNWRLSA-N	520.531	0.489	50	10	KCGE	
CC/C=C1/C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@H](O)[C@@H]2O)N(C)C1	2037498236	VHAXPPPXMXEIOC-KZKJDIKTSA-N	502.954	0.427	50	10	KCGE	
COc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OCC(=O)N4CCOCC4)c(OC)c2)C=3C#N)ccc1OCC(=O)N1CCOCC1	254519574	USUOKNMCONWVSQ-MGBGTMOVSA-N	728.784	0.354	50	10	KCGE	
N[C@@H](CSSC[C@H](N)C(=O)NN(CCCl)CCCl)C(=O)NN(CCCl)CCCl	95817122	LHBMPUSGGVXAEW-RYUDHWBXSA-N	518.364	0.644	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@@H](Br)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O	1848434129	OCVWJMGXJXJBCO-ZOUVTCBGSA-N	699.453	0.001	50	10	KCGE	
CS(=O)(=O)SCCN(CCSS(C)(=O)=O)C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21	214720797	WZHWRGACRKJFAB-UMVBOHGHSA-N	519.758	0.926	50	10	KCGE	in-vitro
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ccsc2B(O)O)CCN1C(=O)OC(C)(C)C	2267365997	YRWFVOURSOBXGM-UHFFFAOYSA-N	505.424	0.963	50	10	KCGE	
C#CCNC(=O)CCSSCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	2080503783	GWOIFEYTEHHIJC-QONNDPFASA-N	691.939	0.922	50	10	KCGE	
CC(=O)OC[C@H]1O[C@@H](n2nc(CI)cc2C(N)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	169321127	YRTIFZHBBVKDHD-IXYNUQLISA-N	509.253	0.241	50	10	KCGE	
CCOc1cc(C=NNC(=O)Cn2c(=NCCc3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)ccc1O	2328615429	HQNHSZIDYUTZHY-UHFFFAOYSA-N	519.562	0.765	50	10	KCGE	
CO[Si](CCCNC(=O)NCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)(OC)OC	169995562	SVOXDVNFNXQONT-ZIFCJYIRSA-N	535.740	0.412	50	10	KCGE	
NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)c(I)c1)C(=O)CCl	111486615	DRUDCIXYRLXCIP-JYJNAYRXSA-N	592.866	0.204	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](Br)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257407270	DNCXZNISOVOMCH-GVENYSFUSA-N	699.453	0.001	50	10	KCGE	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	2054740463	UFUVLHLTWXBHGZ-BQDOHGGYSA-N	504.970	0.507	50	10	KCGE	
O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1nonc1C(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	103750949	XXWIYAMWWVBDET-OXAZHYLESA-N	540.361	0.871	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1	1848434839	UFUVLHLTWXBHGZ-UBKHKFNCSA-N	504.970	0.507	50	10	KCGE	
Cc1cc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)ccc1B(O)O	2282354180	NIUKEPOAOJJGIS-UHFFFAOYSA-N	501.411	0.715	50	10	KCGE	
C/C(=C(\CCO)S[S@](=O)/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH]c1=O)N(C=O)Cc1cnc(C)[nH]c1=O	137659457	MGJFQANYAQBYHO-GILFAJLKSA-N	580.689	0.712	50	10	KCGE	
COc1ccc(B(O)O)cc1S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C	2282357578	LUILPCQSJIUQOK-UHFFFAOYSA-N	503.383	0.071	50	10	KCGE	
O=C(O)CN(C[C@@H](COCc1ccccc1)N1CC(=O)OC(=O)C1)C[C@@H](COCc1ccccc1)N1CC(=O)OC(=O)C1	143723818	ISTVAGKGKUOGOC-DQEYMECFSA-N	597.621	0.315	50	10	KCGE	
NNC(=O)C1CCN(C(=O)Cn2cnc(I)c2I)CC1	312476131	GOYLLMTXBNVUNS-UHFFFAOYSA-N	503.082	0.321	50	10	KCGE	
CS(=O)(=O)SCCNC(=O)[C@@H](N)CCCCNC(=O)CCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21	77302189	SZZOXRDVGZPXPI-VAWZGJIGSA-N	622.880	0.812	50	10	KCGE	in-vitro
CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(B(O)O)cc1	2282708251	JOFJEFSQGDDQGZ-UHFFFAOYSA-N	501.411	0.843	50	10	KCGE	
CO[Si](CCCNC(=O)NCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)(OC)OC	575408836	SVOXDVNFNXQONT-LNLFQRSKSA-N	535.740	0.412	50	10	KCGE	
NC(=O)C(=O)N/N=C(/C[C@]1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21)C(=O)c1ccc(Br)cc1	48553562	DCSWAJWRYYMZOC-JVMBGAFUSA-N	504.253	0.728	50	10	KCGE	
C[C@@H]1O[C@H](O[C@@H]2C[C@@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](I)[C@H](O)[C@H]1O	1085210283	HDWHFQYNYXMYTJ-NXJPASAWSA-N	642.395	0.232	50	10	KCGE	
CC(=O)OC[C@H]1O[C@H](OCCOCCOCCBr)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2049382296	BHODQVQNDYUXGG-SLHNCBLASA-N	543.360	0.514	50	10	KCGE	
CS(=O)(=O)SCCNC(=O)[C@H](N)CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	77302192	SZZOXRDVGZPXPI-UGTOYMOASA-N	622.880	0.812	50	10	KCGE	in-vitro
C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1C(=O)O	1848437550	QLOIRSHYWFJWBF-GUTKPVEWSA-N	568.627	0.159	50	10	KCGE	
CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(SC#N)cc3)c2)CC1	1866594532	WUIVFUQSAALGTA-FQEVSTJZSA-N	503.606	0.925	50	10	KCGE	
CC(=O)OC[C@H]1O[C@H](OCCI)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	106383342	GHUHKLKAXBLEAS-SUJAAXHWSA-N	502.254	0.521	50	10	KCGE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(CO)=N\NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1	888086799	OBMJQRLIQQTJLR-DOGQRXOTSA-N	750.758	0.390	50	10	KCGE	
CC(=O)SCC(=O)N[C@H](Cc1ccccc1)C(=O)NC(=O)[C@@H]1CCCN1[C@@H](CCCN=C(N)N)C(=O)CCl	138565053	ZAYSEFJZQOECOL-AABGKKOBSA-N	567.112	0.331	50	10	KCGE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1	504485329	OBMJQRLIQQTJLR-NHIIVDFHSA-N	750.758	0.390	50	10	KCGE	
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)C(=O)N2	1081675499	WSJVAPAQFLTCDD-MNWMBMHPSA-N	529.729	0.567	50	10	KCGE	
N#CSc1ccc(NC(=O)[C@H](CO)NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1	1866655007	JGXMIDQWAZSVFR-OALUTQOASA-N	523.614	0.950	50	10	KCGE	
CCOc1cc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OCC(N)=O)c(OCC)c2)C=3C#N)ccc1OCC(N)=O	254737005	VLJKVSZDYWRBJA-MHZLTWQESA-N	616.656	0.387	50	10	KCGE	
Cn1[nH]c(Br)c2c(=NCCNC(=O)NNC(=O)Cn3c(=O)c4c(ncn4Cc4ccccc4)n(Cc4ccccc4)c3=O)ncnc1-2	2069493859	RICFMMYWXHWTPE-UHFFFAOYSA-N	701.546	0.712	50	10	KCGE	
CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1cc(Cl)c(B(O)O)s1	2255757816	AZPLJCQPTWFCJD-UHFFFAOYSA-N	513.831	0.778	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ncsc2B(O)O)CCN1C(=O)OC(C)(C)C	2267629236	VLUUIXAGNXQBBQ-UHFFFAOYSA-N	506.412	0.358	50	10	KCGE	
CCCCCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl)C(C)C	206042665	NHBJTTGFHCHQHS-BVXNIFABSA-N	744.427	0.766	50	10	KCGE	
COCC(=O)NNC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)[nH]1	253565599	HXRPBAYCIINCFS-FSJBWODESA-N	528.599	0.467	50	10	KCGE	
O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)NCCCCCCNC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	59568442	CPDNYTFRYRTAOR-XJFOESAGSA-N	539.598	0.284	50	10	KCGE	
COc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)c(OC)c2)C=3C(N)=O)cc1OC	1084145625	YPRZFICKTSKASA-NRFANRHFSA-N	520.567	0.857	50	10	KCGE	
CCCCCC[C@H](O)[C@H]1C2=C(C[C@@H]([C@@H](O)[C@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)[C@@H](O)OC2=O	2058790033	XOEFANNJIKAWGX-JAVPFKCGSA-N	520.531	0.489	50	10	KCGE	
CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1c(Cl)cccc1B(O)O	2267618136	VEJBWMMRVZWHCW-UHFFFAOYSA-N	507.802	0.716	50	10	KCGE	
O=S1(=O)C[C@H](NC(=S)Nc2ccc(O)c(NC(=S)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)c2)[C@@H](Cl)C1	59568407	YRXPSSSKOXFGIW-XRRVDJEJSA-N	547.533	0.774	50	10	KCGE	
CCCCCC[C@H](O)[C@H]1C2=C(C[C@@H]([C@@H](O)[C@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(=O)OC2=O	1073362446	ZJTBTDVZNGBSNG-VXCVBKKCSA-N	518.515	0.697	50	10	KCGE	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCOC(=O)CCSSCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	197960216	ZQFLLLCTGRIASY-VPCSNGCSSA-N	656.783	0.007	50	10	KCGE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(CO)=NNC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	725441525	OBMJQRLIQQTJLR-FRTGXRTISA-N	750.758	0.390	50	10	KCGE	
CCCCCC[C@@H](O)[C@@H]1C2=C(C[C@@H]([C@H](O)[C@@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@@H]1O)[C@H](O)OC2=O	1076447996	XOEFANNJIKAWGX-NBMBDVLRSA-N	520.531	0.489	50	10	KCGE	
CCCCC/C=C/C(=S)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)OOO[P@](=O)(O)OOOC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O	1933288798	DSCVVCZWEKOZDG-PZBYMHTESA-N	955.720	0.612	50	10	KCGE	
CCC[C@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	1848436638	UFUVLHLTWXBHGZ-ADYMESBSSA-N	504.970	0.507	50	10	KCGE	
COC(=O)[C@@H](I)CNS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O	2000540101	CZESWTWXLSNKGB-LRDDRELGSA-N	512.297	0.907	50	10	KCGE	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](O)[C@H](OP(=O)(O)O)[C@H]2O)N(C)C1	1848434845	ZMGZEXFHZBYORP-AQWPRGGVSA-N	504.970	0.507	50	10	KCGE	
NC(=O)NN=C1C(=O)N(C(=O)c2ccccc2C(=O)N2C(=O)C(=NNC(N)=O)c3ccccc32)c2ccccc21	254628379	CDBCIMHNNQMZJZ-UHFFFAOYSA-N	538.480	0.805	50	10	KCGE	
CN(C)c1cccc2c(S(=O)(=O)NCCOCCOCCOCCNC(=O)CCC(=O)Nc3cccc(B(O)O)c3)cccc12	215980952	SRSYXTRQAFUICV-UHFFFAOYSA-N	644.556	0.449	50	10	KCGE	
CS(=O)(=O)SCCN(CCSS(C)(=O)=O)C(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	44699330	WZHWRGACRKJFAB-IPYPFGDCSA-N	519.758	0.926	50	10	KCGE	in-vitro
CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(=O)C(C#N)=Cc1cc2ccc(N3CCC3)cc2oc1=O	2297732151	CLCCMBNDDZVBCA-UHFFFAOYSA-N	555.496	0.866	50	10	KCGE	
CN1C(=O)[C@@]23C[C@]4([C@]56c7ccccc7N[C@@H]5N5C(=O)[C@@]7(CO)SS[C@@]5(C(=O)N7C)[C@@H]6O)c5ccccc5N[C@H]4N2C(=O)[C@@]1(CO)SS3	257503943	OLXORCJJIALLFZ-XEZLYMMASA-N	712.857	0.305	50	10	KCGE	
O=S1(=O)C[C@H](Cl)[C@H](NC(=S)Nc2ccc(O)c(NC(=S)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)c2)C1	59568406	YRXPSSSKOXFGIW-YRRQLQLVSA-N	547.533	0.774	50	10	KCGE	
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](I)[C@H](O)[C@@H]1O	504321873	CIDNKDMVSINJCG-GJKBWRKBSA-N	640.379	0.440	50	10	KCGE	
Cn1nc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c(B(O)O)c1Cl	2287640251	ZABZHPSXLUTLKI-UHFFFAOYSA-N	501.777	0.340	50	10	KCGE	
Cc1nc(S(=O)(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)c(B(O)O)n1C	2267721309	PESFNMKXGSWFMU-UHFFFAOYSA-N	514.369	0.547	50	10	KCGE	
O=C(Cn1cnc(I)c1I)N[C@H]1CS(=O)(=O)C[C@H]1Cl	1884256542	XORBBCHNCJBXNB-RITPCOANSA-N	529.525	0.613	50	10	KCGE	
NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(O)c(I)c1)C(=O)CCl	111486618	DRUDCIXYRLXCIP-PMPSAXMXSA-N	592.866	0.204	50	10	KCGE	
O=C(CCC(=O)NNC(=O)COc1ccc([N+](=O)[O-])cc1)NNC(=O)COc1ccc([N+](=O)[O-])cc1	100056883	RDZRMIVRHFVDGJ-UHFFFAOYSA-N	504.412	0.036	50	10	KCGE	
O=C(O)CCCNC(=O)C(NC(=O)CCSSCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)NCCCC(=O)O	72130439	KDGXSMHQQNUTBY-HOIFWPIMSA-N	678.856	0.047	50	10	KCGE	in-vitro
CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(F)cc1B(O)O	2282725430	BGXTXMLUCFWVSQ-UHFFFAOYSA-N	505.374	0.546	50	10	KCGE	
CCCCCC[C@@H](O)[C@H]1C2=C(C[C@@H]([C@@H](O)[C@@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(=O)OC2=O	1073362445	ZJTBTDVZNGBSNG-RZWVVHRPSA-N	518.515	0.697	50	10	KCGE	
CC(=O)O[C@H](C(=O)NNC(=O)c1ccc(Cl)cc1)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NNC(=O)c1cccc(Cl)c1	1615951363	XVKLGGGEFYWFOO-JLLPCOHGSA-N	683.454	0.942	50	10	KCGE	
CC(=O)OC[C@@H]1O[C@H](Br)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2037829143	NLFHLQWXGDPOME-LJKMEDFVSA-N	699.453	0.001	50	10	KCGE	
O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)Nc2ccc(O)c(NC(=S)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)c2)C1	59568409	YRXPSSSKOXFGIW-RSLMWUCJSA-N	547.533	0.774	50	10	KCGE	
O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc(N=C=S)cc1)N(CC(=O)O)CC(=O)O	111483322	QZVREUUCWLULJM-NJYVYQBISA-N	594.643	0.972	50	10	KCGE	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1	504485330	OBMJQRLIQQTJLR-WXDNWHASSA-N	750.758	0.390	50	10	KCGE	
COC(=O)[C@H](I)CNS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O	2000540111	CZESWTWXLSNKGB-WBMJQRKESA-N	512.297	0.907	50	10	KCGE	
CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)Cc1ncsc1B(O)O	2282850984	VWJCRVMWCKOVLI-UHFFFAOYSA-N	522.455	0.441	50	10	KCGE	
COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1OC)C=2C(=O)NCc1ccccc1	1080323709	NZFUQPFAWPPILY-JOCHJYFZSA-N	532.578	0.796	50	10	KCGE	
Cc1ccc(B(O)O)cc1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C	2282376261	AYZIKOPISYLZFH-UHFFFAOYSA-N	501.411	0.715	50	10	KCGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2ccc(B(O)O)s2)C1	2272024256	JFGHEHLUGXBORC-UHFFFAOYSA-N	505.424	0.563	50	10	KCGE	
CN(C(=O)CN)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N(CCCOCCOCCOCCCNC(=O)CCl)[C@H]12	888086638	UJXAMZCRKQHRRC-SKPFHBQLSA-N	594.175	0.553	50	10	KCGE	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CN4C[C@H](Cl)C(=O)[C@H](Cl)C4)[C@H]3SC2)s1	100030402	DBMDBAPIBRTYIU-AXPHHGHSSA-N	552.487	0.777	50	10	KCGE	
O=C(CCCC(=O)NNC(=O)COc1ccc([N+](=O)[O-])cc1)NNC(=O)COc1ccc([N+](=O)[O-])cc1	100053195	IXZIOQJJGNMYTF-UHFFFAOYSA-N	518.439	0.426	50	10	KCGE	
C[C@@H]1O[C@@H](O[C@@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@@H](I)[C@H](O)[C@H]1O	575625300	HDWHFQYNYXMYTJ-PYLZBXPRSA-N	642.395	0.232	50	10	KCGE	in-vitro
O=C(N/N=C/C=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	105636834	ONMJLQPIGVAVJI-UPFPXOLXSA-N	506.300	0.862	50	10	KCGE	
Nc1ncnc2c1c(Cc1ccccc1)nn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(O)(O)=S)[C@H](O)[C@@H]1O	77270982	HXCICTJXZYTSMD-LRCAOYNASA-N	613.375	0.078	50	10	KCGE	in-vitro
N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)CCl	1085211930	PJFSUJMJVYGASC-PWRODBHTSA-N	501.031	0.840	50	10	KCGE	
CCCCCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)CCl)C(C)C	256874597	NHBJTTGFHCHQHS-JMDODURXSA-N	744.427	0.766	50	10	KCGE	
C/C(=N\NC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cccs1)c1cccc(S(=O)(=O)NCCO)c1	2059028267	JSDZCFUDRALXDW-OEAKJJBVSA-N	523.618	0.790	50	10	KCGE