smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239402885	RGFIBPKBUNYJOT-IJFKGSLUSA-N	478.181	1.448	50	50	JDGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4229740	UEPPHCIOMDTNRN-ZVHZXABRSA-N	470.482	1.274	50	50	JDGA	
O=C(O)COc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2I)cc1	2542692	MFYQOIFRRZLHIE-ZVBGSRNCSA-N	481.246	1.635	50	50	JDGA	
CS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)Nc2ccn(Cc3ccccc3F)n2)C1	8782613	KAJZKLROXDMNKB-CQSZACIVSA-N	454.553	1.060	50	50	JDGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccc(O)cc1O	39948736	QFDJOGJVVHQKAS-CIAFOILYSA-N	497.371	1.317	50	50	JDGA	
CS(=O)(=O)SCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	38599488	PXMZUZLKVZKKHK-MPGHIAIKSA-N	494.705	1.198	50	50	JDGA	in-vitro
CCC(C(=O)N/N=C/c1cc(OC)c(O)c(OC)c1)C(=O)N/N=C/c1cc(OC)c(O)c(OC)c1	43761299	QKSULFRRCHKEPM-DHSUVYDUSA-N	488.497	1.759	50	50	JDGA	
COc1c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)ccc([N+](=O)[O-])c1O	36047421	DDBZCJYNKIGXMH-ZVBGSRNCSA-N	465.386	1.286	50	50	JDGA	
COc1ccc(CC(=O)NNC(=O)CCCN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	10537254	SAZFAXRODNHYHK-UHFFFAOYSA-N	464.500	1.394	50	50	JDGA	
Cc1ccc(C)c(NC(=O)CC/C(=N/NC(=O)C(=O)NN)[C@H](C)C(=O)c2ccc(O)cc2)c1	5811492	CMVWJAMYCPIRQE-CJDFSBOZSA-N	453.499	1.709	50	50	JDGA	
Cc1cc(NNC(=O)c2ccc(NS(=O)(=O)c3ccc4nc(O)[nH]c4c3)cc2)nc(=N)[nH]1	2325879316	QLZOHYFPIBRROK-UHFFFAOYSA-N	454.472	1.337	50	50	JDGA	
BrCCOCCOCCOCCOCCOCCOCCOCCBr	888087048	WZVUWDFPUXHBBR-UHFFFAOYSA-N	496.233	1.892	50	50	JDGA	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]24)[C@H]3Br)cc1	239259315	YZZXCVUNZBWKGI-HRTQJFGHSA-N	466.284	1.916	50	50	JDGA	
CC(C)[C@@H](C(=O)NNC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O	22204152	WXQTUEBAPQEXOS-BGYRXZFFSA-N	490.516	1.775	50	50	JDGA	
C[C@H](C(=O)N1CCOCC1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	245310777	KPICJABWXCJXFK-LAFJZYIASA-N	464.154	1.012	50	50	JDGA	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2ccccn2)c(OC)c1	408925020	RQDWXEGFZHLKIY-JVMMHGLMSA-N	453.455	1.420	50	50	JDGA	
CN(C)[C@@H]1C(O)=C(C#N)C(=O)[C@]2(O)C(=O)C[C@H]([C@@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12	101172474	LLGMOYSDYFLOGF-WYPPPGNBSA-N	460.870	1.606	50	50	JDGA	
C[C@H]1CN(c2nc3ccccn3c(=O)c2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)C[C@@H](C)O1	19833240	NBTNWAQPHPOOTR-YSHIDAMPSA-N	450.455	1.980	50	50	JDGA	
O=C(NNC(=O)[C@H]1Cc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	748279523	MCPTTXYAOYLONL-JOCHJYFZSA-N	469.563	1.727	50	50	JDGA	
NNC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CN1CCOCC1	95481291	LALWJPIWVJSIJN-NRFANRHFSA-N	476.375	1.389	50	50	JDGA	
O=C(O)CCOCCOCCOCCOCCNC(=O)CCSSc1ccccn1	96503444	IJDPYTZOKIVWAN-UHFFFAOYSA-N	462.590	1.869	50	50	JDGA	
COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc(OC)cc4)c32)c2ccccc21	718471	GITAFGMAXDPXOA-XMMPIXPASA-N	457.446	1.977	50	50	JDGA	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4[C@@H](Br)[C@@H]2C[C@@H]43)cc1	239259317	YZZXCVUNZBWKGI-SPGVSREJSA-N	466.284	1.916	50	50	JDGA	
COc1cc(NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc(OC)c1OC	2082929076	ZMFOBFOOHNMBOO-AWEZNQCLSA-N	461.496	1.404	50	50	JDGA	
CCOc1cc(/C=N\NC(=O)COCC(=O)N/N=C/c2ccc(O)c(OCC)c2)ccc1O	39945274	QTYQHIINGVQSBJ-QEUMEHMPSA-N	458.471	1.512	50	50	JDGA	
CCOC(=O)Cc1[nH]nc2c1[C@]1(C(=O)N(C)c3ccc(Br)cc31)C(C#N)=C(N)O2	1423735	OGNJQEYJQTWOIE-LJQANCHMSA-N	458.272	1.627	50	50	JDGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	4209489	RNCABCYSVBNMMK-BHGWPJFGSA-N	461.471	1.618	50	50	JDGA	
O=C(CN1C(=O)/C(=N/NC(=O)C(=O)NCc2ccccc2)c2ccccc21)Nc1ccccc1	13550291	ISMMVSBMOFKAAS-XAYXJRQQSA-N	455.474	1.809	50	50	JDGA	
O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)NNc1ncccn1	913044267	HBZDJBVXVOYLQA-UHFFFAOYSA-N	482.504	1.390	50	50	JDGA	
N#C[C@H](C(=O)NNC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)C(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O	239164784	MXCAOTXGVJYCRF-IECBHUPTSA-N	613.583	1.020	50	50	JDGA	
COc1ccc(-c2n[nH]c3c2[C@]2(C(=O)N(CC(=O)O)c4ccccc42)C(C#N)=C(N)O3)cc1OC	8439714	JZNVAJFMSDLSKS-XMMPIXPASA-N	473.445	1.897	50	50	JDGA	
COc1ccc(C(NC(=O)CI)NC(=O)CI)cc1	97950671	ABQSKYUAJXCQLL-UHFFFAOYSA-N	488.063	1.796	50	50	JDGA	
C[N+](C)(C)CC(=O)N/N=C(/Cc1nc2ccccc2[nH]c1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1	5399881	HOXVZYXXLIPCQQ-UHFFFAOYSA-O	466.478	1.191	50	50	JDGA	
CN1CCN(CN2C(=O)/C(=N\NC(=O)CSc3nc4ccccc4o3)c3ccccc32)CC1	22924071	FTKWIHDGQCTISL-QLYXXIJNSA-N	464.551	1.992	50	50	JDGA	
C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1cccc(-n2cc(CNC(=O)CCl)nn2)c1	1875385803	BRWXQGRTBJMXGH-QKKBWIMNSA-N	455.902	1.967	50	50	JDGA	
NNC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1	8687263	QVMZLLLNHPRRCY-QFIPXVFZSA-N	490.402	1.779	50	50	JDGA	
C[C@@H](Cn1cc(Br)cn1)C(=O)NNC(=O)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2	13959460	XNWLMWFLKFXRKU-VYLMTAHTSA-N	477.367	1.411	50	50	JDGA	
CCN(CC)c1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCCC2)c(O)c1	8809777	DSVPYGXXFOSQNP-QFEZKATASA-N	496.576	1.924	50	50	JDGA	
COc1cc(/C=C2\SC(=S)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)ccc1O	16134117	DAXUKZHZALSNFR-SXGWCWSVSA-N	459.505	1.769	50	50	JDGA	
COc1ccccc1NCC(=O)NNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	825649430	SFOBJXMDRRSESG-UHFFFAOYSA-N	492.462	1.628	50	50	JDGA	
O=C(NNc1nccc(N2CCOCC2)n1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1	1875326983	NSYMAARJAGQZDI-UHFFFAOYSA-N	494.577	1.817	50	50	JDGA	
C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCc1cccc(-n2cc(CNC(=O)CCl)nn2)c1	1875385805	BRWXQGRTBJMXGH-SZNDQCEHSA-N	455.902	1.967	50	50	JDGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccccc1	36006805	WPOGQODPQUJAID-KGENOOAVSA-N	465.373	1.906	50	50	JDGA	
CC(=O)Nc1ccc(/C=N\NC(=O)COCC(=O)N/N=C/c2ccc(NC(C)=O)cc2)cc1	31723618	OUSCFZRABNGSJB-QEUMEHMPSA-N	452.471	1.220	50	50	JDGA	
Cc1cc(C)nc(S[C@H](C)C(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)n1	20076185	XFQFRXBAYHTHKE-YXUUZYBBSA-N	457.556	1.962	50	50	JDGA	
COc1cc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC(C)=O	19800599	FKFSCIAAGMPSHM-MFKUBSTISA-N	454.527	1.897	50	50	JDGA	
C[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239402884	RGFIBPKBUNYJOT-GCNYVAJFSA-N	478.181	1.448	50	50	JDGA	
O=S1(=O)C[C@H](SS[C@@H]2CS(=O)(=O)C[C@@H]2Br)[C@H](Br)C1	4577290	HUVLDIWTBYHXSC-SOSBWXJGSA-N	460.256	1.489	50	50	JDGA	
C[C@H](Cn1cc(Br)cn1)C(=O)NNC(=O)c1nn(C)cc1I	13959495	JXKFSUGXQCGOEF-SSDOTTSWSA-N	481.092	1.081	50	50	JDGA	
CS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)Nc2cnn(Cc3ccccc3Cl)c2)C1	13960011	CEXMMHFEJQWGJT-CQSZACIVSA-N	471.008	1.574	50	50	JDGA	
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21	252679932	TWTUEBNOLIHQBX-UHFFFAOYSA-N	450.495	1.754	50	50	JDGA	
COc1cc(/C=N/NC(=O)C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)ccc1OCC(N)=O	8780672	WQUSCPCSWGKPEE-DHRITJCHSA-N	469.498	1.830	50	50	JDGA	
O=C1Nc2ccccc2/C1=N/NC(=O)c1ccc(C(=O)N/N=C2/C(=O)Nc3ccccc32)cc1	8856884	PNIYNSQXLHPKBR-UHFFFAOYSA-N	452.430	1.859	50	50	JDGA	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CN1CCN(C(=O)CCl)CC1)c1ccccc1	1875386963	GXYKPXCTGXJXRJ-XZOQPEGZSA-N	487.000	1.680	50	50	JDGA	
NNC(=O)N/N=C1/C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@H]1c1nc2ccccc2o1	102309005	RJHGGSZQQUOEQI-VPWNXDJNSA-N	475.248	1.890	50	50	JDGA	
O=C(NNC(=O)[C@@H]1Cc2ccccc2O1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	748279525	MCPTTXYAOYLONL-QFIPXVFZSA-N	469.563	1.727	50	50	JDGA	
N#CC1=C(N)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=C(C#N)[C@H]1c1ccc2c(c1)OCO2	2920431	MVNCAZXPJWYDBP-KSIZPHMDSA-N	470.466	1.319	50	50	JDGA	
CSCC[C@H](C(=O)O)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239173597	OFWVXUGPCJUTIZ-BAGIKHCGSA-N	455.168	1.971	50	50	JDGA	
CN1C(=O)/C(=N\NC(=O)c2cccc(C(=O)N/N=C3\C(=O)N(C)c4ccccc43)c2)c2ccccc21	8398789	YTDAKQDOQNZKKH-ZDSKVHJSSA-N	480.484	1.908	50	50	JDGA	
COC(=O)c1cc(OC)c(OC)cc1NC=C1C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C(C#N)=C1C	2082931244	CHKIKPGPKUTIGG-ZDUSSCGKSA-N	489.506	1.182	50	50	JDGA	
COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc(OC)cc4)c32)c2ccccc21	718472	GITAFGMAXDPXOA-DEOSSOPVSA-N	457.446	1.977	50	50	JDGA	
Cc1ccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)o1	36001123	YRCYOPMKWDHNDF-UDWIEESQSA-N	469.361	1.807	50	50	JDGA	
COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc(OC)c(OC)c4)c32)c2ccccc21	8854894	XWQXMPDWWNGUMC-RUZDIDTESA-N	487.472	1.986	50	50	JDGA	
C[C@H](Cn1cc(Br)cn1)C(=O)NNC(=O)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2	2785089	XNWLMWFLKFXRKU-DGZBYEBGSA-N	477.367	1.411	50	50	JDGA	
Cn1c2c(c(=O)n(C)c1=O)[C@]1(C(=O)N(Cc3ccccc3Cl)c3ccccc31)C(C#N)=C(N)O2	12427734	DAKICCNNERBSEI-XMMPIXPASA-N	475.892	1.657	50	50	JDGA	
CCN(/C(=N/P(=O)(N1CCOCC1)N1CCOCC1)N1CCOCC1)c1ccc(OC)cc1	17433911	LVXSWNVOSJJFHV-GHVJWSGMSA-N	481.534	1.982	50	50	JDGA	
Cc1cc(C)nc(S[C@@H](C)C(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)n1	20076188	XFQFRXBAYHTHKE-WQGFDPGOSA-N	457.556	1.962	50	50	JDGA	
Cc1ccc(C)c(NC(=O)CC/C(=N/NC(=O)C(=O)NN)[C@@H](C)C(=O)c2ccc(O)cc2)c1	5811490	CMVWJAMYCPIRQE-RWZHXRJHSA-N	453.499	1.709	50	50	JDGA	
C(CSSCCC[Si]12OCCN(CCO1)CCO2)C[Si]12OCCN(CCO1)CCO2	169795565	JPSITVNBUQSBEV-UHFFFAOYSA-N	496.800	1.784	50	50	JDGA	
COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]nc(-c4cc(OC)ccc4OC)c32)c2ccccc21	8925926	HJOZGPDWVCYIKI-VWLOTQADSA-N	487.472	1.986	50	50	JDGA	
COc1ccc(C(=O)NNC(=O)C2CCC(C(=O)NNC(=O)c3ccc(OC)cc3)CC2)cc1	59630774	SWEHNYXUBYONCB-UHFFFAOYSA-N	468.510	1.732	50	50	JDGA	
O=C(O)CC[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	250655686	NRXFVCDLBRGEDJ-ACJFWPHHSA-N	453.083	1.082	50	50	JDGA	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C(=N\NC(=O)C(N)=O)C(=O)Nc1cc(Cl)ccc1Cl	25585739	MZWKSTYZHRXWIE-DAWOQIAZSA-N	475.292	1.928	50	50	JDGA	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(N)=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253501562	GFJQQPYCTIQFPJ-FUTLGIDLSA-N	461.559	1.353	50	50	JDGA	
CN(C)[C@@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@@H]12	101360644	DXPJNGAVGMJETD-DJESZPJGSA-N	460.870	1.477	50	50	JDGA	
CCOc1ccc(CC(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1OCC	2851484	FIAIFZXMVFMIMA-UHFFFAOYSA-N	452.558	1.692	50	50	JDGA	
CCC(C(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1)C(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1	39959611	ZBNNZJFFEMFWTP-VDEHPEQNSA-N	458.387	1.541	50	50	JDGA	
CSCC[C@H](C(=O)O)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239173599	OFWVXUGPCJUTIZ-TYYBKXCLSA-N	455.168	1.971	50	50	JDGA	
CN1CCN(CN2C(=O)/C(=N\NC(=O)CO/N=C/c3ccccc3Cl)c3ccccc32)CC1	19790924	WRUACMQLMSCVJT-DKYHBPELSA-N	468.945	1.763	50	50	JDGA	
O=C(COc1ccc(Cl)cc1Cl)NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1	863083	RYJWVHKTDWHGFM-UHFFFAOYSA-N	484.344	1.374	50	50	JDGA	
COc1ccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1	36000004	ZGGMOWSNYDSYNV-HYARGMPZSA-N	495.399	1.914	50	50	JDGA	
CC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)COc3ccc(Cl)cc3Cl)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1	252427220	WXWPSJSWPSNOHC-LFRCEIEQSA-N	491.324	1.916	50	50	JDGA	
COc1ccc(C(=O)NNC(=O)[C@H]2CCCN([C@H]3CC(=O)N(c4ccccc4)C3=O)C2)cc1	239119586	IVXYLLSXHVYTAL-PXNSSMCTSA-N	450.495	1.500	50	50	JDGA	
COc1cc(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N1CCOCC1	705260	VICBZSZMAIAUJF-YDZHTSKRSA-N	472.454	1.370	50	50	JDGA	
CN(C)[C@@H]1C(O)=C(C#N)C(=O)[C@]2(O)C(=O)C[C@H]([C@@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@H]12	101172468	LLGMOYSDYFLOGF-FABQADCHSA-N	460.870	1.606	50	50	JDGA	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2ccccn2)c(OC)c1	408925019	RQDWXEGFZHLKIY-DGPKFNOPSA-N	453.455	1.420	50	50	JDGA	
Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1	95850003	CSYAIXPKUCXYDQ-HAVNEIBRSA-N	486.084	1.535	50	50	JDGA	
O=C1O[C@H]2[C@H]3[C@H]4[C@H]([C@H]2I)[C@]25C(=O)O[C@H]6[C@H](I)[C@H]([C@H]4[C@@H]62)[C@@]135	257357071	LWCDTYOGRQQINK-FMDXZURXSA-N	496.038	1.182	50	50	JDGA	
O=C(NNC(=O)[C@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1)c1csc(N2CCOCC2)n1	751293604	IJXKUTQBFHPXEQ-HNNXBMFYSA-N	483.554	1.169	50	50	JDGA	
O=S1(=O)C[C@H](Br)[C@@H](SS[C@@H]2CS(=O)(=O)C[C@@H]2Br)C1	4577292	HUVLDIWTBYHXSC-DKXJUACHSA-N	460.256	1.489	50	50	JDGA	
COc1ccc(C(C)=NOCC(=O)NN=C2C(=O)N(CN3CCOCC3)c3ccccc32)cc1OC	252679648	PPRDPZUGZQQLPS-UHFFFAOYSA-N	495.536	1.601	50	50	JDGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc(OC)c1OC	4229890	YZXDYNSOQQXAIC-ZVHZXABRSA-N	470.482	1.274	50	50	JDGA	
O=C(Cc1ccc(-n2cnnn2)cc1)NNC(=O)[C@H]1Cc2ccccc2CN1Cc1ccccc1	215843562	MAQODVAKANZHLY-XMMPIXPASA-N	467.533	1.979	50	50	JDGA	
COc1ccc(/C=N\NC(=O)COCC(=O)N/N=C/c2ccc(OC)c(OC)c2)cc1OC	31723773	SBGHMCCNNNCIBD-QEUMEHMPSA-N	458.471	1.338	50	50	JDGA	
Cc1ccc(C(=O)NNC(=O)CNC(=O)c2cccs2)cc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O	1875252260	HHUGNLBLDHRQEL-IYBDPMFKSA-N	466.519	1.703	50	50	JDGA	
C[C@@H]1CN(c2nc3ccccn3c(=O)c2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)C[C@@H](C)O1	19833237	NBTNWAQPHPOOTR-OVKBOSNOSA-N	450.455	1.980	50	50	JDGA	
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2cccc(Br)c2)c2ccccc21	252679960	UDEJHTWFGKKZIK-UHFFFAOYSA-N	473.283	1.219	50	50	JDGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Cn2cncn2)cc1	2082930507	KRLIRDPWSAVRMK-KRWDZBQOSA-N	452.496	1.018	50	50	JDGA	
COc1ccc(-c2n[nH]c3c2[C@@]2(C(=O)N(CC(=O)O)c4ccccc42)C(C#N)=C(N)O3)cc1OC	8439713	JZNVAJFMSDLSKS-DEOSSOPVSA-N	473.445	1.897	50	50	JDGA	
CS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)C1	20608516	FSIOPXQQXKSWCR-AWEZNQCLSA-N	471.008	1.574	50	50	JDGA	
COC(=O)c1c(NC(=S)NNC(=O)COc2ccc3c(c2)OCO3)sc(C(=O)N(C)C)c1C	20294871	FXJVGKFAJNHIOC-UHFFFAOYSA-N	494.551	1.670	50	50	JDGA	
COc1ccc(/C=N/NC(=O)COc2ccc(C)cc2[N+](=O)[O-])cc1Cn1cnc([N+](=O)[O-])n1	25581760	ZPWPAMPSTBLIML-LSFURLLWSA-N	469.414	1.989	50	50	JDGA	
O=C(CI)NC(NC(=O)CI)c1ccc(F)cc1	97976981	PCRTYBXIKLVWCB-UHFFFAOYSA-N	476.027	1.927	50	50	JDGA	
O=C(NNC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc2ccccc2c1	918014813	SPEGXNCAFMFZNA-UHFFFAOYSA-N	463.519	1.961	50	50	JDGA	
Cn1cc(I)c(C(=O)N/N=C2\C(=O)Nc3cccc(Br)c32)n1	13331854	NTTAHGMDWIPVAY-UHFFFAOYSA-N	474.056	1.873	50	50	JDGA	
Cc1ccc(NCC(=O)NNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1	825606736	KZQNEKHVZFWHEG-UHFFFAOYSA-N	476.463	1.927	50	50	JDGA	
Cc1nn(CCC(=O)NNC(=O)c2nn(C)cc2I)c(C)c1Cl	2786113	MZEAEIPTVONPSI-UHFFFAOYSA-N	450.668	1.343	50	50	JDGA	
CSCC[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	252694682	OFWVXUGPCJUTIZ-IMOXPNBDSA-N	455.168	1.971	50	50	JDGA	
O=C1O[C@H]2[C@H]3[C@H]4[C@H]([C@H]2I)[C@]25C(=O)O[C@@H]6[C@@H](I)[C@H]([C@H]4[C@@H]62)[C@@]135	257357072	LWCDTYOGRQQINK-HACBBWEESA-N	496.038	1.182	50	50	JDGA	
O=C(O)CCOCCOCCOCCSSCCOCCOCCOCCC(=O)O	258827980	DLBWMEFQLZTRTD-UHFFFAOYSA-N	474.594	1.417	50	50	JDGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc4c(c3)OCO4)c2[C@]12C(=O)N(CC(=O)O)c1ccccc12	8854918	UHXIJHDNKOZGLF-HSZRJFAPSA-N	457.402	1.609	50	50	JDGA	
CS(=O)(=O)O[C@@H]1C[C@H]2[C@@H]3[C@@H]1[C@H](OS(C)(=O)=O)C[C@@H]3[C@@H](Br)[C@H]2Br	254795763	XMTIICQEBOGUML-YGUHCRNKSA-N	482.212	1.489	50	50	JDGA	
CC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)COc3ccc(Cl)cc3Cl)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1	252427219	WXWPSJSWPSNOHC-JFBPSJKJSA-N	491.324	1.916	50	50	JDGA	
NNC(=O)N/N=C1/C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@@H]1c1nc2ccccc2o1	102309001	RJHGGSZQQUOEQI-MWCBDGDMSA-N	475.248	1.890	50	50	JDGA	
Cc1ccc(C(=O)NNC(=O)CNC(=O)c2cccs2)cc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O	1875252259	HHUGNLBLDHRQEL-HZPDHXFCSA-N	466.519	1.703	50	50	JDGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc4c(c3)OCO4)c2[C@@]12C(=O)N(CC(=O)O)c1ccccc12	8854919	UHXIJHDNKOZGLF-QHCPKHFHSA-N	457.402	1.609	50	50	JDGA	
Cc1nc(NNC(N)=O)sc1C(=O)N1N=C(c2ccccc2O)[C@@H](CN2CCCCC2)C1=O	25585217	OQUXYNAVGAEENR-CQSZACIVSA-N	471.543	1.641	50	50	JDGA	
Cc1cc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)no1	239235296	VSVRKMIEBXLUGO-AJCKKNKHSA-N	461.110	1.699	50	50	JDGA	
COc1ccc(O)c(/C=N/NC(=O)CNC(=O)c2ccccc2I)c1	4293206	YAWSZKOHSBSLPY-AWQFTUOYSA-N	453.236	1.886	50	50	JDGA	
O=C(O)CC[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	250655689	NRXFVCDLBRGEDJ-XPJLXDQKSA-N	453.083	1.082	50	50	JDGA	
CCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(NC(=O)OC)cc2)c(O)c2ccccc21	100551374	LGJZFXDHTYFMKH-UHFFFAOYSA-N	460.468	1.529	50	50	JDGA	
COc1ccc(/N=C(/NP(=O)(N2CCOCC2)N2CCOCC2)N2CCOCC2)cc1	8432972	WUFHJSSWHPCPIW-UHFFFAOYSA-N	453.480	1.377	50	50	JDGA	
N#CC1=C(N)Oc2[nH]c(=O)n(Cc3ccccc3)c(=O)c2[C@]12C(=O)Nc1ccc(Br)cc12	2402702	AGTOCUMRTUWXHG-JOCHJYFZSA-N	492.289	1.672	50	50	JDGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)ccc21	703442	KXJYQCMJIMSOJK-RPPGKUMJSA-N	457.494	1.712	50	50	JDGA	
COC(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccc(NC(C)=O)cc1	5399309	ZVBFWMQCJZPQAJ-GJQHCVRFSA-N	454.399	1.996	50	50	JDGA	
COC(=O)c1cc(OC)c(OC)cc1NC=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C(C#N)=C1C	2082931243	CHKIKPGPKUTIGG-CYBMUJFWSA-N	489.506	1.182	50	50	JDGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)c2nn(C)cc2I)cc1	2857608	XKAHIVWQJBAEEJ-UHFFFAOYSA-N	473.296	1.833	50	50	JDGA	
COc1ccc(N2C(N)=C(C#N)[C@@H](c3ccc(OCC(N)=O)c(OC)c3)C3=C2CCS3(=O)=O)cc1	12420853	YQOKZSSMQVDCSP-JOCHJYFZSA-N	496.545	1.896	50	50	JDGA	
CC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)COc3ccc(Cl)cc3Cl)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1	252427221	WXWPSJSWPSNOHC-QFXBJFAPSA-N	491.324	1.916	50	50	JDGA	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CN1CCN(C(=O)CCl)CC1)c1ccccc1	1875386962	GXYKPXCTGXJXRJ-GOTSBHOMSA-N	487.000	1.680	50	50	JDGA	
Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)n(C)c1=O	1440843	PDSRIRUVLZJOKY-JQAMDZJQSA-N	490.398	1.743	50	50	JDGA	
O=C1C[C@H]2O[C@H](c3ccccc3)C[C@H]3[C@@]1([N+](=O)[O-])CN(CCBr)C[C@@]23[N+](=O)[O-]	1848443973	BCVAJVRTNUTEHK-ABJHKEKUSA-N	454.277	1.847	50	50	JDGA	
CCOC(=O)C1=c2s/c(=C\c3ccc(O)cc3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(O)cc1	2254488	PRNGWPHJMXIJDB-ZYNFKGNASA-N	461.499	1.312	50	50	JDGA	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)CC2)cc1	25763805	VHXUQYXAEINXRE-UHFFFAOYSA-N	471.495	1.777	50	50	JDGA	
COc1ccc(N2C(N)=C(C#N)[C@H](c3ccc(OCC(N)=O)c(OC)c3)C3=C2CCS3(=O)=O)cc1	12420855	YQOKZSSMQVDCSP-QFIPXVFZSA-N	496.545	1.896	50	50	JDGA	
CCOC(=O)Cc1[nH]nc2c1[C@@]1(C(=O)N(C)c3ccc(Br)cc31)C(C#N)=C(N)O2	1423736	OGNJQEYJQTWOIE-IBGZPJMESA-N	458.272	1.627	50	50	JDGA	
O=C1O[C@H]2[C@H]3[C@H]4[C@H]([C@H]2I)[C@]25C(=O)O[C@H]6[C@@H](I)[C@H]([C@H]4[C@@H]62)[C@@]135	257357073	LWCDTYOGRQQINK-KDOQRBQSSA-N	496.038	1.182	50	50	JDGA	
COc1cc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1OCc1ccccc1	5296700	PJQVLXMBRFAKPL-RPPGKUMJSA-N	476.493	1.172	50	50	JDGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccccc1O	36138351	QGJUFXJDIFEJMG-FYJGNVAPSA-N	481.372	1.611	50	50	JDGA	
C[C@H](C(=O)N1CCOCC1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	245310775	KPICJABWXCJXFK-BIYAMIEUSA-N	464.154	1.012	50	50	JDGA	
N#CC1=C(N)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=C(C#N)[C@@H]1c1ccc2c(c1)OCO2	2920435	MVNCAZXPJWYDBP-YMPCEEPDSA-N	470.466	1.319	50	50	JDGA	
C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCc1cccc(-n2cc(CNC(=O)CCl)nn2)c1	1875385802	BRWXQGRTBJMXGH-LHSJRXKWSA-N	455.902	1.967	50	50	JDGA	
COC(=O)c1ccc(Cl)cc1NC=C1C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C(C#N)=C1C	2082926589	LPWWFJKOEWSVRT-ZDUSSCGKSA-N	463.899	1.818	50	50	JDGA	
C#CCOCCOCCOCCOCCOCCOCCOCCOCCBr	575408807	GKKYPBWKHAGRKT-UHFFFAOYSA-N	471.385	1.147	50	50	JDGA	
COc1cc(NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc(OC)c1OC	2082929077	ZMFOBFOOHNMBOO-CQSZACIVSA-N	461.496	1.404	50	50	JDGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc2c(c1)OCO2	2544279	XHRQZKJKMMFQGC-DNTJNYDQSA-N	451.220	1.900	50	50	JDGA	
CN1CCN(CN2C(=O)/C(=N\NC(=O)c3ccncc3)c3cc(Br)ccc32)CC1	19362891	QQFJUVHDUTUHGR-NKFKGCMQSA-N	457.332	1.530	50	50	JDGA	
COC(=O)COc1c(Br)cc(/C=N/NC(=O)CN2CCOCC2)cc1Br	220960146	KSCOTZNJQSIFLI-UFWORHAWSA-N	493.152	1.546	50	50	JDGA	
C[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239402886	RGFIBPKBUNYJOT-RBFUTWQMSA-N	478.181	1.448	50	50	JDGA	
COCCOCCOCCOCCOCCOCCOCCOCCOCCBr	144863097	UVVCGSZTSMUNGX-UHFFFAOYSA-N	491.416	1.161	50	50	JDGA	in-vitro
CC(C)[C@H](C(=O)NNC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O	22204156	WXQTUEBAPQEXOS-WOJBJXKFSA-N	490.516	1.775	50	50	JDGA	
O=C1Nc2ccccc2/C1=N/NC(=O)c1cccc(C(=O)N/N=C2\C(=O)Nc3ccccc32)c1	12377197	QNZLLGGPIMSDLF-UHFFFAOYSA-N	452.430	1.859	50	50	JDGA	
COc1ccc(C(=O)NNC(=O)[C@@H]2CCCN([C@H]3CC(=O)N(c4ccccc4)C3=O)C2)cc1	239119587	IVXYLLSXHVYTAL-XLIONFOSSA-N	450.495	1.500	50	50	JDGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)c(OC)c1	1472173	OYDGQECEFVMXOF-NRFANRHFSA-N	452.511	1.724	50	50	JDGA	
O=S(=O)(CBr)N1CC=CCN(S(=O)(=O)CBr)CC=CC1	1501069316	MLNHWQYWJHFESV-UHFFFAOYSA-N	452.190	1.081	50	50	JDGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1	4209441	VJESBGKQTLUHBZ-BHGWPJFGSA-N	461.471	1.618	50	50	JDGA	
Cn1ccc(-c2nnc(SCC(=O)NNC(=S)NCc3ccco3)n2C[C@H]2CCCO2)n1	20613864	ICSFPXXZXACGQI-CQSZACIVSA-N	476.588	1.238	50	50	JDGA	
Cc1ccc(C(=O)NNC(=O)CNC(=O)c2cccs2)cc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	1875252258	HHUGNLBLDHRQEL-HOTGVXAUSA-N	466.519	1.703	50	50	JDGA	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/NC(N)=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	253501563	GFJQQPYCTIQFPJ-HDQDWREOSA-N	461.559	1.353	50	50	JDGA	
CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]24)[C@@H]3Br)cc1	239259316	YZZXCVUNZBWKGI-RZRDZNJRSA-N	466.284	1.916	50	50	JDGA	
COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc5c(c4)OCO5)c32)c2ccccc21	8925922	LIDJMXJXFZQFQJ-DEOSSOPVSA-N	471.429	1.697	50	50	JDGA	
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Cn2cncn2)cc1	2082930508	KRLIRDPWSAVRMK-QGZVFWFLSA-N	452.496	1.018	50	50	JDGA	
COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3[nH]nc(-c4cc(OC)ccc4OC)c32)c2ccccc21	8925927	HJOZGPDWVCYIKI-RUZDIDTESA-N	487.472	1.986	50	50	JDGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cccnc1	36006822	AWIVMJRFHBCFRN-FYJGNVAPSA-N	466.361	1.301	50	50	JDGA	
Cn1c(=O)[nH]c(=O)c2c1nc(SC[C@@H](O)CCl)n2C[C@H](O)COc1ccc(Cl)cc1	829842	CSJVGNMAPADZDJ-RYUDHWBXSA-N	475.354	1.208	50	50	JDGA	
COc1cc(C=NNC(=O)CC(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	19799713	URGQQYNKTFIRBE-UHFFFAOYSA-N	488.497	1.729	50	50	JDGA	
COc1ccc(CC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)Cc3ccc(OC)cc3)CC2)cc1	59626513	CBCQLZSQSSXJNF-UHFFFAOYSA-N	496.564	1.590	50	50	JDGA	
COc1ccc(/C=N/NC(=O)CCC(=O)N/N=C/c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]	8427405	LNMBDBJUGUMYGV-XHQRYOPUSA-N	472.414	1.901	50	50	JDGA	
C[C@H]1CN(c2nc3ccccn3c(=O)c2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)C[C@H](C)O1	19833243	NBTNWAQPHPOOTR-VXWPIWARSA-N	450.455	1.980	50	50	JDGA	
COC(=O)c1c(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)sc(C(=O)N(C)C)c1C	2853239	SEANLQFNVNKOOP-UHFFFAOYSA-N	464.525	1.905	50	50	JDGA	
COc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@H]2C)c(OC)c1OC	33923759	IWPNLGOWCPEUGD-PMZVSURPSA-N	499.532	1.397	50	50	JDGA	
COc1ccc(NCC(=O)NNC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1	825554157	KHKYIWJKZFSNHP-UHFFFAOYSA-N	492.462	1.628	50	50	JDGA	
CS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)Nc2ccn(Cc3ccccc3F)n2)C1	8782612	KAJZKLROXDMNKB-AWEZNQCLSA-N	454.553	1.060	50	50	JDGA	
O=C(O)CCSSCCNC(=O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1	1875388599	IAWLMYKJBAABBJ-UHFFFAOYSA-N	462.493	1.836	50	50	JDGA	
O=C(NCCN(CCNC(=O)C(Cl)Cl)CCNC(=O)C(Cl)Cl)C(Cl)Cl	299817108	CXWSCUTUXVKDSD-UHFFFAOYSA-N	479.019	1.048	50	50	JDGA	in-vitro
COc1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OCc1ccccc1	1475232	QWEBYSRAVAWSHY-RPPGKUMJSA-N	476.493	1.172	50	50	JDGA	
Cn1ccc(-c2nnc(SCC(=O)NNC(=S)NCc3ccccc3)n2C[C@H]2CCCO2)n1	20613860	WPRCCKPEXWZWKV-MRXNPFEDSA-N	486.627	1.645	50	50	JDGA	
COc1ccc(CCNC(=S)NNC(=O)c2c(Br)c(C)nn2C)cc1OC	2852297	PAVGIINMOAFZSS-UHFFFAOYSA-N	456.366	1.860	50	50	JDGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)c(OC)c1OC	4210606	SXPHBRRGFXLNQJ-ZVHZXABRSA-N	470.482	1.274	50	50	JDGA	
CS(=O)(=O)O[C@H]1C[C@@H]2[C@@H]3[C@H](C[C@@H](OS(C)(=O)=O)[C@@H]13)[C@H](Br)[C@@H]2Br	254795762	XMTIICQEBOGUML-PHHQMIMYSA-N	482.212	1.489	50	50	JDGA	
N#C/C(=C\c1ccc(OCCN2CCOCC2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	15952153	NXHXCDDYYFNJRE-OBGWFSINSA-N	456.524	1.591	50	50	JDGA	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C(C#N)=C/c3ccc(OCC(N)=O)cc3)cc2)n1	20426686	QFQPBCSOXROGLH-SFQUDFHCSA-N	492.517	1.996	50	50	JDGA	
Cn1ccc(-c2nnc(SCC(=O)NNC(=S)NCc3ccccc3)n2C[C@@H]2CCCO2)n1	20613859	WPRCCKPEXWZWKV-INIZCTEOSA-N	486.627	1.645	50	50	JDGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cccc(O)c1	36003786	PUIBIMAUUDTHKK-FYJGNVAPSA-N	481.372	1.611	50	50	JDGA	
CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O	195949858	OOAVDWDELLQGHO-QJPTWQEYSA-N	468.364	1.811	50	50	JDGA	
CCCCCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1	19818166	ROUMYSWIKBJMOC-ZVHZXABRSA-N	483.533	1.398	50	50	JDGA	
COc1ccc(CCNC(=S)NNC(=O)[C@@H](C)n2cc([N+](=O)[O-])c(OC)n2)cc1OC	12380728	PONDPSJZMGHMNV-LLVKDONJSA-N	452.493	1.116	50	50	JDGA	
Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n(C)c1=O	1475266	IDZFLVSBDIMRHY-KBKYJPHKSA-N	468.558	1.885	50	50	JDGA	
O=S1(=O)C[C@H](Br)[C@H](SS[C@@H]2CS(=O)(=O)C[C@@H]2Br)C1	4577294	HUVLDIWTBYHXSC-RULNZFCNSA-N	460.256	1.489	50	50	JDGA	
COc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)c(OC)c1OC	33923760	IWPNLGOWCPEUGD-ADUFUACUSA-N	499.532	1.397	50	50	JDGA	
CS(=O)(=O)O[C@H]1C[C@H]2[C@@H]3[C@H](C[C@@H](OS(C)(=O)=O)[C@@H]13)[C@H](Br)[C@@H]2Br	254795761	XMTIICQEBOGUML-ANGNIPAASA-N	482.212	1.489	50	50	JDGA	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/NC(N)=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	253501565	GFJQQPYCTIQFPJ-ZZJCWKNKSA-N	461.559	1.353	50	50	JDGA	
Cn1c(=O)[nH]c(=O)c2c1nc(SC[C@@H](O)CCl)n2C[C@@H](O)COc1ccc(Cl)cc1	829843	CSJVGNMAPADZDJ-NWDGAFQWSA-N	475.354	1.208	50	50	JDGA	
C/C(=N\OCC(=O)N/N=C1\C(=O)N(CN2CCN(C)CC2)c2ccccc21)c1cccs1	22575174	WQYPHCWEDYOEKL-XCMAFMLDSA-N	454.556	1.561	50	50	JDGA	
COc1cc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)cc(OC)c1OC	19690930	KBHPWCWJYOWBDW-OAQYLSRUSA-N	482.537	1.733	50	50	JDGA	
Cc1cc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)no1	239235297	VSVRKMIEBXLUGO-ZNOWBECESA-N	461.110	1.699	50	50	JDGA	
NS(=O)(=O)c1ccc(NC(=S)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1	2854928	JYAMBBTVLHYDST-UHFFFAOYSA-N	455.949	1.724	50	50	JDGA	
CN(C)N1C(N)=C(C#N)[C@]2(C(=O)N(CC(=O)NC(C)(C)C)c3ccccc32)C2=C1CCCC2=O	12364989	DHTDWQWTXUKFCZ-VWLOTQADSA-N	462.554	1.679	50	50	JDGA	
O=C(CCn1ccc([N+](=O)[O-])n1)N/N=C/c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1	2776844	BUBQOSILCSAFIL-REZTVBANSA-N	481.223	1.840	50	50	JDGA	
CN1CCN(CN2C(=O)/C(=N\NC(=O)c3cccnc3)c3cc(Br)ccc32)CC1	19882729	CGEZAEQMXQHUCR-NKFKGCMQSA-N	457.332	1.530	50	50	JDGA	
Cc1nc(NNC(N)=O)sc1C(=O)N1N=C(c2ccccc2O)[C@H](CN2CCCCC2)C1=O	95852244	OQUXYNAVGAEENR-AWEZNQCLSA-N	471.543	1.641	50	50	JDGA	
C[C@H]1Oc2ccccc2O[C@H]1C(=O)NCc1cccc(-n2cc(CNC(=O)CCl)nn2)c1	1875385804	BRWXQGRTBJMXGH-SPLOXXLWSA-N	455.902	1.967	50	50	JDGA	
CS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)Nc2cnn(Cc3ccccc3Cl)c2)C1	13960012	CEXMMHFEJQWGJT-AWEZNQCLSA-N	471.008	1.574	50	50	JDGA	
COc1ccc(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1Cn1cnc([N+](=O)[O-])n1	25581733	NYNYOAGUZSLQFQ-ZVBGSRNCSA-N	455.387	1.681	50	50	JDGA	
CCOC(=O)C1=c2s/c(=C\c3ccc(O)cc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(O)cc1	2254490	PRNGWPHJMXIJDB-LOHYDARVSA-N	461.499	1.312	50	50	JDGA	
NS(=O)(=O)c1ccc(NC(=S)NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc1	2852660	XVKYLUUGMPWVPM-UHFFFAOYSA-N	456.549	1.588	50	50	JDGA	
Cn1c(=O)[nH]c(=O)c2c1nc(SC[C@H](O)CCl)n2C[C@H](O)COc1ccc(Cl)cc1	829840	CSJVGNMAPADZDJ-NEPJUHHUSA-N	475.354	1.208	50	50	JDGA	
Nc1nnc(CC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)s1	2898656	MBEHMOLTWHUKSW-CRKCGEKBSA-N	451.100	1.749	50	50	JDGA	
O=S(=O)(CBr)N1C/C=C\CN(S(=O)(=O)CBr)C/C=C\C1	101080633	MLNHWQYWJHFESV-LOKDLIDFSA-N	452.190	1.081	50	50	JDGA	
CCn1nc(C(=O)NNC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@H](C)[C@H]3C)C2)c2ccccc2c1=O	241587980	OYSMRYFNZHRCFT-WFXMFSGNSA-N	453.543	1.851	50	50	JDGA	
COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc(OC)c(OC)c4)c32)c2ccccc21	8854893	XWQXMPDWWNGUMC-VWLOTQADSA-N	487.472	1.986	50	50	JDGA	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C(=N\NC(=O)C(N)=O)C(=O)Nc1cc(Cl)ccc1Cl	102308735	MZWKSTYZHRXWIE-BDKXHVGHSA-N	475.292	1.928	50	50	JDGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(OC)c(OC)c2OC)cc(OC)c1OC	19800730	NICJZONWLFRZEP-BHGWPJFGSA-N	461.471	1.618	50	50	JDGA	
COC(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc(NC(C)=O)cc1	5399303	ZVBFWMQCJZPQAJ-WSLHGYQHSA-N	454.399	1.996	50	50	JDGA	
COc1ccc(CCNC(=S)NNC(=O)c2nn(C)cc2I)cc1OC	2857267	SJJSURFCQGPFPP-UHFFFAOYSA-N	489.339	1.394	50	50	JDGA	
BrCCOCCOCCOCCOCCOCCOCCBr	136286330	ODSLOCVIDIOUPB-UHFFFAOYSA-N	452.180	1.876	50	50	JDGA	
NNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	34603374	LOIYZIMLLRKKNS-FIKGOQFSSA-N	484.667	1.055	50	50	JDGA	in-vitro
C/C(N)=C(\C#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1	253398362	LANCGODCGYZJLX-UTBUBNTNSA-N	455.920	1.620	50	50	JDGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccncc1	36006903	NYGISXFWASLTIK-FYJGNVAPSA-N	466.361	1.301	50	50	JDGA	
Cc1nn([C@H]2CCS(=O)(=O)C2)c2ncc(/C=N/NC(=O)Cn3ccc(C(F)(F)F)n3)cc12	1875257987	KMJRNVRTFJUREC-REWRTCKKSA-N	469.449	1.465	50	50	JDGA	
O=C(NNC(=O)[C@@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1)c1csc(N2CCOCC2)n1	751293614	IJXKUTQBFHPXEQ-OAHLLOKOSA-N	483.554	1.169	50	50	JDGA	
COc1cccc(/C=N/NC(=O)CNC(=O)c2ccccc2I)c1O	2544051	VGEFPPHAXKEGCO-AWQFTUOYSA-N	453.236	1.886	50	50	JDGA	
COC(=O)C1=c2s/c(=C\c3cccc(OC)c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccc(OC)c1	1516852	RDRDSANEZQUMDJ-FJZBCQJGSA-N	475.526	1.528	50	50	JDGA	
Cn1c2c(c(=O)n(C)c1=O)[C@@]1(C(=O)N(Cc3ccccc3Cl)c3ccccc31)C(C#N)=C(N)O2	12427733	DAKICCNNERBSEI-DEOSSOPVSA-N	475.892	1.657	50	50	JDGA	
CN(C)[C@@H]1C(O)=C(C#N)C(=O)[C@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@H]12	104098020	LLGMOYSDYFLOGF-QJIVSXSESA-N	460.870	1.606	50	50	JDGA	
O=C(Cc1cn2ccccc2n1)NNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	1875322215	MLNXEUMLSZIXGJ-OAQYLSRUSA-N	467.485	1.932	50	50	JDGA	
COC(=O)C1=c2s/c(=C\c3cccc(OC)c3)c(=O)n2C(N)=C(C#N)[C@H]1c1cccc(OC)c1	1516856	RDRDSANEZQUMDJ-DEWISIQVSA-N	475.526	1.528	50	50	JDGA	
N#CC1=C(N)Oc2[nH]c(=O)n(Cc3ccccc3)c(=O)c2[C@@]12C(=O)Nc1ccc(Br)cc12	2402703	AGTOCUMRTUWXHG-QFIPXVFZSA-N	492.289	1.672	50	50	JDGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Cl)c([N+](=O)[O-])c1	2082927032	ZLLAOYDHNSXRMX-LBPRGKRZSA-N	450.860	1.940	50	50	JDGA	
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)C(c2ccccc2)c2ccccc2)c2ccccc21	252677909	AXTLDWLYNPULAV-UHFFFAOYSA-N	484.512	1.975	50	50	JDGA	
Cn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(Br)cc2)c(O)c2ccccc21	100551366	YKYKCYSMNAWIFW-UHFFFAOYSA-N	452.286	1.630	50	50	JDGA	
COC(=O)c1ccc(Cl)cc1NC=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C(C#N)=C1C	2082926588	LPWWFJKOEWSVRT-CYBMUJFWSA-N	463.899	1.818	50	50	JDGA	
C[C@]1(c2ccccc2)CN(Cc2ccccc2)C[C@@H]1C(=O)NNC(=O)[C@@H]1CCN1S(C)(=O)=O	2325872723	KVJUOVAKPANEKB-ZFGGDYGUSA-N	470.595	1.258	50	50	JDGA	
NNC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1	19418713	QVMZLLLNHPRRCY-JOCHJYFZSA-N	490.402	1.779	50	50	JDGA	
COc1ccc(CCNC(=S)NNC(=O)[C@H](C)n2cc([N+](=O)[O-])c(OC)n2)cc1OC	12380727	PONDPSJZMGHMNV-NSHDSACASA-N	452.493	1.116	50	50	JDGA	
CSc1sc(I)cc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1C	22077447	MANVPBRYADWILI-SYZQJQIISA-N	490.312	1.693	50	50	JDGA	
O=C(Cc1ccc(-n2cnnn2)cc1)NNC(=O)[C@@H]1Cc2ccccc2CN1Cc1ccccc1	215843521	MAQODVAKANZHLY-DEOSSOPVSA-N	467.533	1.979	50	50	JDGA	
COC(=O)CC1=C(C(=O)OC)[C@]2(C(=O)N(C)c3ccc(Br)cc32)C(C#N)=C(N)O1	12416810	FMAIYZCJPXPREZ-LJQANCHMSA-N	462.256	1.378	50	50	JDGA	
CC1=C(C(=O)NNC(=O)Cc2ccccc2)CC(C(=O)NNC(=O)Cc2ccccc2)=C(C)N1	73417357	WXEOOHOUEZLOEF-UHFFFAOYSA-N	461.522	1.308	50	50	JDGA	
CS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)C1	20608515	FSIOPXQQXKSWCR-CQSZACIVSA-N	471.008	1.574	50	50	JDGA	
NS(=O)(=O)c1ccccc1C(=O)NNC(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl	25585917	INSDEQDCBMGUAV-UHFFFAOYSA-N	465.702	1.694	50	50	JDGA	
CN1C(=O)/C(=N\NC(=O)CCCCC(=O)N/N=C2\C(=O)N(C)c3ccccc32)c2ccccc21	100863060	CZLFGFIZCWUYJO-ZDSKVHJSSA-N	460.494	1.541	50	50	JDGA	
CN(C)[C@@H]1C(O)=C(C#N)C(=O)[C@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12	257356981	LLGMOYSDYFLOGF-LICZGEDQSA-N	460.870	1.606	50	50	JDGA	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NC(N)=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	253501564	GFJQQPYCTIQFPJ-QNUXXHBMSA-N	461.559	1.353	50	50	JDGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2I)ccc1O	2542987	BPLVNRKJTCINOG-AWQFTUOYSA-N	453.236	1.886	50	50	JDGA	
O=C1C[C@H]2O[C@@H](c3ccccc3)C[C@H]3[C@@]1([N+](=O)[O-])CN(CCBr)C[C@@]23[N+](=O)[O-]	1848443974	BCVAJVRTNUTEHK-ILMPWQCYSA-N	454.277	1.847	50	50	JDGA	
CN(C)N1C(N)=C(C#N)[C@@]2(C(=O)N(CC(=O)NC(C)(C)C)c3ccccc32)C2=C1CCCC2=O	12364988	DHTDWQWTXUKFCZ-RUZDIDTESA-N	462.554	1.679	50	50	JDGA	
COc1cccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@H]2C)c1OC(C)=O	33923900	FHCOPNNKXIXEHT-PMZVSURPSA-N	497.516	1.305	50	50	JDGA	
Cn1ccc(-c2nnc(SCC(=O)NNC(=S)NCc3ccco3)n2C[C@@H]2CCCO2)n1	20613863	ICSFPXXZXACGQI-AWEZNQCLSA-N	476.588	1.238	50	50	JDGA	
COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc(OC)c1OC(C)=O	2242789	URGBFNXVNKBRTK-BHGWPJFGSA-N	492.452	1.606	50	50	JDGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])c(Cl)c1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210370	VMOJPANRCZJOFK-WSDLNYQXSA-N	459.846	1.809	50	50	JDGA	
CCOc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccc(C)cc1	169893063	NARWIGMVFOWKPX-BHGWPJFGSA-N	452.471	1.307	50	50	JDGA	
COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc5c(c4)OCO5)c32)c2ccccc21	8925923	LIDJMXJXFZQFQJ-XMMPIXPASA-N	471.429	1.697	50	50	JDGA	
CS(=O)(=O)O[C@@H]1C[C@@H]2[C@H](Br)[C@H](Br)[C@@H]3C[C@@H](OS(C)(=O)=O)[C@H]1[C@@H]23	254795760	XMTIICQEBOGUML-AIGJUSCFSA-N	482.212	1.489	50	50	JDGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)c(OC)c1	1472174	OYDGQECEFVMXOF-OAQYLSRUSA-N	452.511	1.724	50	50	JDGA	
C[C@@H](Cn1cc(Br)cn1)C(=O)NNC(=O)c1nn(C)cc1I	13959493	JXKFSUGXQCGOEF-ZETCQYMHSA-N	481.092	1.081	50	50	JDGA	
CCn1nc(C(=O)NNC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C2)c2ccccc2c1=O	241587981	OYSMRYFNZHRCFT-YKTARERQSA-N	453.543	1.851	50	50	JDGA	
COC(=O)CC1=C(C(=O)OC)[C@@]2(C(=O)N(C)c3ccc(Br)cc32)C(C#N)=C(N)O1	12416813	FMAIYZCJPXPREZ-IBGZPJMESA-N	462.256	1.378	50	50	JDGA	
COc1cccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)c1OC(C)=O	33923902	FHCOPNNKXIXEHT-ADUFUACUSA-N	497.516	1.305	50	50	JDGA	
CSCC[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239173598	OFWVXUGPCJUTIZ-PXBHXSDOSA-N	455.168	1.971	50	50	JDGA	
C[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239402883	RGFIBPKBUNYJOT-CATVBOFESA-N	478.181	1.448	50	50	JDGA	
CCOc1ccc(OC)c(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)c1	4209831	NTQNSTQQCWIKDL-BUVRLJJBSA-N	454.483	1.655	50	50	JDGA	
CSCC[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	139344267	OFWVXUGPCJUTIZ-UBJVPSBKSA-N	455.168	1.971	50	50	JDGA	
C[C@]1(c2ccccc2)CN(Cc2ccccc2)C[C@@H]1C(=O)NNC(=O)[C@H]1CCN1S(C)(=O)=O	2325872722	KVJUOVAKPANEKB-PQNGQFLHSA-N	470.595	1.258	50	50	JDGA	
O=C(N/N=C/c1cc(Br)ccc1O)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210512	RIXRZJHCJYDUIR-WSDLNYQXSA-N	475.299	1.716	50	50	JDGA	
COc1cc(C(=O)C/C(CCC(=O)Nc2ccccc2[N+](=O)[O-])=N/NC(=O)C(N)=O)ccc1O	5890986	BUKFDNXANIDJEY-ZMOGYAJESA-N	471.426	1.258	50	50	JDGA	
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Cl)c([N+](=O)[O-])c1	2082927031	ZLLAOYDHNSXRMX-GFCCVEGCSA-N	450.860	1.940	50	50	JDGA	
O=S1(=O)C[C@H](Br)[C@H](SS[C@@H]2CS(=O)(=O)C[C@H]2Br)C1	4577291	HUVLDIWTBYHXSC-ULAWRXDQSA-N	460.256	1.489	50	50	JDGA	
O=C(N/N=C/c1cc(Cl)ccc1[N+](=O)[O-])C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210396	VECKRWGYZLQCBJ-WSDLNYQXSA-N	459.846	1.809	50	50	JDGA	
COc1cc([C@H]2C(C#N)=C(N)Oc3cc(C)n(CCN4CCOCC4)c(=O)c32)cc(OC)c1OC	19690932	KBHPWCWJYOWBDW-NRFANRHFSA-N	482.537	1.733	50	50	JDGA	
CC(C)[C@@H](C(=O)NNC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O	22204159	WXQTUEBAPQEXOS-PMACEKPBSA-N	490.516	1.775	50	50	JDGA	
O=C(Cc1cn2ccccc2n1)NNC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	1875322214	MLNXEUMLSZIXGJ-NRFANRHFSA-N	467.485	1.932	50	50	JDGA	
NC(=O)NNc1nc2ccccc2c(=O)n1NC(=O)C(=O)Nc1ccc(Cl)cc1Cl	1631478	CTPRQYIUJGHBCA-UHFFFAOYSA-N	450.242	1.407	50	50	JDGA	
O=C1O[C@H]2[C@H]3[C@H]4[C@H]([C@H]2I)[C@]25C(=O)O[C@@H]6[C@H](I)[C@H]([C@H]4[C@@H]62)[C@@]135	257357074	LWCDTYOGRQQINK-VXKNUZDTSA-N	496.038	1.182	50	50	JDGA	
COc1cc(/C=N/NC(N)=O)cc(I)c1OCC(=O)NCc1ccccc1	2750292	BVWQNCWQHDOIFW-LSHDLFTRSA-N	482.278	1.997	50	50	JDGA	
Cn1c(=O)[nH]c(=O)c2c1nc(SC[C@H](O)CCl)n2C[C@@H](O)COc1ccc(Cl)cc1	829841	CSJVGNMAPADZDJ-VXGBXAGGSA-N	475.354	1.208	50	50	JDGA	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2ncc(/C=N/NC(=O)Cn3ccc(C(F)(F)F)n3)cc12	1875257988	KMJRNVRTFJUREC-YDXHNCRUSA-N	469.449	1.465	50	50	JDGA	
NNC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CN1CCOCC1	95481292	LALWJPIWVJSIJN-OAQYLSRUSA-N	476.375	1.389	50	50	JDGA	
CN(C)[C@@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	101360647	DXPJNGAVGMJETD-YMRBCCDNSA-N	460.870	1.477	50	50	JDGA