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ChEMBL36-SELFIES
File size: 63,540 Bytes
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split	chembl_id	canonical_smiles	standard_inchi	standard_inchi_key	molecule_type	max_phase	first_approval	oral	prodrug	natural_product	black_box_warning	withdrawn_flag	therapeutic_flag	mw_freebase	alogp	hba	hbd	psa	rtb	aromatic_rings	heavy_atoms	qed_weighted	num_ro5_violations	smiles_canonical_clean	selfies	is_valid	sanitize_error	split_key
train	CHEMBL6329	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl	InChI=1S/C17H12ClN3O3/c1-10-8-11(21-17(24)20-15(22)9-19-21)6-7-12(10)16(23)13-4-2-3-5-14(13)18/h2-9H,1H3,(H,20,22,24)	OWRSAHYFSSNENM-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	341.75	2.11	5.0	1.0	84.82	3.0	3.0	24.0	0.74	0.0	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1Cl	[C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]	True		OWRSAHYFSSNENM-UHFFFAOYSA-N
train	CHEMBL6328	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(C#N)cc1	InChI=1S/C18H12N4O3/c1-11-8-14(22-18(25)21-16(23)10-20-22)6-7-15(11)17(24)13-4-2-12(9-19)3-5-13/h2-8,10H,1H3,(H,21,23,25)	ZJYUMURGSZQFMH-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	332.32	1.33	6.0	1.0	108.61	3.0	3.0	25.0	0.73	0.0	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(C#N)cc1	[C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2]	True		ZJYUMURGSZQFMH-UHFFFAOYSA-N
train	CHEMBL265667	Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1C(O)c1ccc(Cl)cc1	InChI=1S/C18H16ClN3O3/c1-10-7-14(22-18(25)21-15(23)9-20-22)8-11(2)16(10)17(24)12-3-5-13(19)6-4-12/h3-9,17,24H,1-2H3,(H,21,23,25)	YOMWDCALSDWFSV-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	357.8	2.27	5.0	2.0	87.98	3.0	3.0	25.0	0.75	0.0	Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1C(O)c1ccc(Cl)cc1	[C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][Branch1][C][C][=C][Ring1][#C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]	True		YOMWDCALSDWFSV-UHFFFAOYSA-N
train	CHEMBL6362	Cc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1	InChI=1S/C17H13N3O3/c1-11-2-4-12(5-3-11)16(22)13-6-8-14(9-7-13)20-17(23)19-15(21)10-18-20/h2-10H,1H3,(H,19,21,23)	PSOPUAQFGCRDIP-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	307.31	1.46	5.0	1.0	84.82	3.0	3.0	23.0	0.74	0.0	Cc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1	[C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1]	True		PSOPUAQFGCRDIP-UHFFFAOYSA-N
train	CHEMBL267864	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(Cl)cc1	InChI=1S/C17H12ClN3O3/c1-10-8-13(21-17(24)20-15(22)9-19-21)6-7-14(10)16(23)11-2-4-12(18)5-3-11/h2-9H,1H3,(H,20,22,24)	KEZNSCMBVRNOHO-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	341.75	2.11	5.0	1.0	84.82	3.0	3.0	24.0	0.74	0.0	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(Cl)cc1	[C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]	True		KEZNSCMBVRNOHO-UHFFFAOYSA-N
train	CHEMBL6363	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1	InChI=1S/C17H13N3O3/c1-11-9-13(20-17(23)19-15(21)10-18-20)7-8-14(11)16(22)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,21,23)	ZKEKOOJDMYTEMP-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	307.31	1.46	5.0	1.0	84.82	3.0	3.0	23.0	0.74	0.0	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1	[C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]	True		ZKEKOOJDMYTEMP-UHFFFAOYSA-N
train	CHEMBL6352	Cc1cc(Br)ccc1C(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl	InChI=1S/C17H11BrClN3O3/c1-9-6-10(18)2-4-12(9)16(24)13-5-3-11(7-14(13)19)22-17(25)21-15(23)8-20-22/h2-8H,1H3,(H,21,23,25)	OKZQSFTUAACQQS-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	420.65	2.88	5.0	1.0	84.82	3.0	3.0	25.0	0.66	0.0	Cc1cc(Br)ccc1C(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl	[C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][Cl]	True		OKZQSFTUAACQQS-UHFFFAOYSA-N
train	CHEMBL268097	O=C(c1ccc(Cl)cc1Cl)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl	InChI=1S/C16H8Cl3N3O3/c17-8-1-3-10(12(18)5-8)15(24)11-4-2-9(6-13(11)19)22-16(25)21-14(23)7-20-22/h1-7H,(H,21,23,25)	STDSVETYHZLIBJ-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	396.62	3.11	5.0	1.0	84.82	3.0	3.0	25.0	0.69	0.0	O=C(c1ccc(Cl)cc1Cl)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl	[O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][Cl]	True		STDSVETYHZLIBJ-UHFFFAOYSA-N
train	CHEMBL266457	CS(=O)(=O)c1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1	InChI=1S/C17H12ClN3O5S/c1-27(25,26)12-5-2-10(3-6-12)16(23)13-7-4-11(8-14(13)18)21-17(24)20-15(22)9-19-21/h2-9H,1H3,(H,20,22,24)	NKQAZJTVQHGKAX-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	405.82	1.21	7.0	1.0	118.96	4.0	3.0	27.0	0.65	0.0	CS(=O)(=O)c1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1	[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][Cl][C][=C][Ring2][Ring1][#Branch1]	True		NKQAZJTVQHGKAX-UHFFFAOYSA-N
train	CHEMBL268556	c1cc2cc(c1)-c1cccc(c1)C[n+]1ccc(c3ccccc31)NCCCCCCCCCCNc1cc[n+](c3ccccc13)C2	InChI=1S/C42H44N4/c1-2-4-6-12-26-44-40-24-28-46(42-22-10-8-20-38(40)42)32-34-16-14-18-36(30-34)35-17-13-15-33(29-35)31-45-27-23-39(43-25-11-5-3-1)37-19-7-9-21-41(37)45/h7-10,13-24,27-30H,1-6,11-12,25-26,31-32H2/p+2/b43-39+,44-40+	QFSGJJCWIIUQCT-UUHCYPSGSA-P	Small molecule			0	-1	0	0	0	0	606.86	9.29	2.0	2.0	31.82	0.0	6.0	46.0	0.17	2.0	c1cc2cc(c1)-c1cccc(c1)C[n+]1ccc(c3ccccc31)NCCCCCCCCCCNc1cc[n+](c3ccccc13)C2	[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N+1][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][C][C][C][C][C][N][C][=C][C][=N+1][Branch1][O][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring2][N]	True		QFSGJJCWIIUQCT-UUHCYPSGSA-P
train	CHEMBL6214	CSc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1	InChI=1S/C17H12ClN3O3S/c1-25-12-5-2-10(3-6-12)16(23)13-7-4-11(8-14(13)18)21-17(24)20-15(22)9-19-21/h2-9H,1H3,(H,20,22,24)	AHSGSKZYZFQYPJ-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	373.82	2.53	6.0	1.0	84.82	4.0	3.0	25.0	0.56	0.0	CSc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2Cl)cc1	[C][S][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][Cl][C][=C][Ring2][Ring1][#Branch1]	True		AHSGSKZYZFQYPJ-UHFFFAOYSA-N
train	CHEMBL6222	O=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl	InChI=1S/C16H9Cl2N3O3/c17-10-3-1-9(2-4-10)15(23)12-6-5-11(7-13(12)18)21-16(24)20-14(22)8-19-21/h1-8H,(H,20,22,24)	NIRBVFLCQJVJOQ-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	362.17	2.46	5.0	1.0	84.82	3.0	3.0	24.0	0.73	0.0	O=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl	[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][Cl]	True		NIRBVFLCQJVJOQ-UHFFFAOYSA-N
train	CHEMBL6206	O=C1O/C(=C/Br)CCC1c1cccc2ccccc12	InChI=1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+	BYUCSFWXCMTYOI-ZRDIBKRKSA-N	Small molecule			0	-1	0	0	0	0	317.18	4.5	2.0	0.0	26.3	1.0	2.0	19.0	0.72	0.0	O=C1O/C(=C/Br)CCC1c1cccc2ccccc12	[O][=C][O][/C][=Branch1][Ring1][=C][/Br][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]	True		BYUCSFWXCMTYOI-ZRDIBKRKSA-N
train	CHEMBL6223	O=C1O/C(=C/I)CCC1c1cccc2ccccc12	InChI=1S/C16H13IO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+	ZJGPRRLHNMNINO-ZRDIBKRKSA-N	Small molecule			0	-1	0	0	0	0	364.18	4.54	2.0	0.0	26.3	1.0	2.0	19.0	0.55	0.0	O=C1O/C(=C/I)CCC1c1cccc2ccccc12	[O][=C][O][/C][=Branch1][Ring1][=C][/I][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]	True		ZJGPRRLHNMNINO-ZRDIBKRKSA-N
train	CHEMBL269758	C#C/C=C1\CCC(c2cccc3ccccc23)C(=O)O1	InChI=1S/C18H14O2/c1-2-6-14-11-12-17(18(19)20-14)16-10-5-8-13-7-3-4-9-15(13)16/h1,3-10,17H,11-12H2/b14-6+	NHOIHEBFAKOZIE-MKMNVTDBSA-N	Small molecule			0	-1	0	0	0	0	262.31	3.78	2.0	0.0	26.3	1.0	2.0	20.0	0.58	0.0	C#C/C=C1\CCC(c2cccc3ccccc23)C(=O)O1	[C][#C][/C][=C][\C][C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][P]	True		NHOIHEBFAKOZIE-MKMNVTDBSA-N
train	CHEMBL6228	O=C1O/C(=C\I)CCC1c1cccc2ccccc12	InChI=1S/C16H13IO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10-	ZJGPRRLHNMNINO-BENRWUELSA-N	Small molecule			0	-1	0	0	0	0	364.18	4.54	2.0	0.0	26.3	1.0	2.0	19.0	0.55	0.0	O=C1O/C(=C\I)CCC1c1cccc2ccccc12	[O][=C][O][/C][=Branch1][Ring1][=C][\I][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]	True		ZJGPRRLHNMNINO-BENRWUELSA-N
train	CHEMBL268365	O=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1	InChI=1S/C16H11N3O3/c20-14-10-17-19(16(22)18-14)13-8-6-12(7-9-13)15(21)11-4-2-1-3-5-11/h1-10H,(H,18,20,22)	KXRCWAXGSZBUMP-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	293.28	1.15	5.0	1.0	84.82	3.0	3.0	22.0	0.73	0.0	O=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1	[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C]	True		KXRCWAXGSZBUMP-UHFFFAOYSA-N
train	CHEMBL6230	O=c1cnn(-c2ccc(C(O)c3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1	InChI=1S/C16H11Cl2N3O3/c17-10-3-1-9(2-4-10)15(23)12-6-5-11(7-13(12)18)21-16(24)20-14(22)8-19-21/h1-8,15,23H,(H,20,22,24)	PDYOESYMTUGYJT-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	364.19	2.31	5.0	2.0	87.98	3.0	3.0	24.0	0.75	0.0	O=c1cnn(-c2ccc(C(O)c3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1	[O][=C][C][=N][N][Branch2][Ring1][=N][C][=C][C][=C][Branch1][S][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring1][S][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1]	True		PDYOESYMTUGYJT-UHFFFAOYSA-N
train	CHEMBL6254	O=C(c1ccccc1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl	InChI=1S/C16H10ClN3O3/c17-13-7-6-11(20-16(23)19-14(21)9-18-20)8-12(13)15(22)10-4-2-1-3-5-10/h1-9H,(H,19,21,23)	IRMUFUSLSOVJAG-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	327.73	1.81	5.0	1.0	84.82	3.0	3.0	23.0	0.74	0.0	O=C(c1ccccc1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl	[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][Cl]	True		IRMUFUSLSOVJAG-UHFFFAOYSA-N
train	CHEMBL6268	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(O)c1ccccc1	InChI=1S/C17H15N3O3/c1-11-9-13(20-17(23)19-15(21)10-18-20)7-8-14(11)16(22)12-5-3-2-4-6-12/h2-10,16,22H,1H3,(H,19,21,23)	YWQVTKJCJCEWGL-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	309.32	1.31	5.0	2.0	87.98	3.0	3.0	23.0	0.76	0.0	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(O)c1ccccc1	[C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]	True		YWQVTKJCJCEWGL-UHFFFAOYSA-N
train	CHEMBL414196	COc1cc2nc(N3CCN(C(=O)C4CC4c4ccccc4)CC3)nc(N)c2cc1OC	InChI=1S/C24H27N5O3/c1-31-20-13-18-19(14-21(20)32-2)26-24(27-22(18)25)29-10-8-28(9-11-29)23(30)17-12-16(17)15-6-4-3-5-7-15/h3-7,13-14,16-17H,8-12H2,1-2H3,(H2,25,26,27)	QSRCXSDOJVDQBI-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	433.51	2.68	7.0	1.0	93.81	5.0	3.0	32.0	0.66	0.0	COc1cc2nc(N3CCN(C(=O)C4CC4c4ccccc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C]	True		QSRCXSDOJVDQBI-UHFFFAOYSA-N
train	CHEMBL268528	COc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1	InChI=1S/C17H13N3O4/c1-24-14-8-4-12(5-9-14)16(22)11-2-6-13(7-3-11)20-17(23)19-15(21)10-18-20/h2-10H,1H3,(H,19,21,23)	PTPLFGAZASGDIE-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	323.31	1.16	6.0	1.0	94.05	4.0	3.0	24.0	0.73	0.0	COc1ccc(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1	[C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1]	True		PTPLFGAZASGDIE-UHFFFAOYSA-N
train	CHEMBL112998	COc1cc2nc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc(N)c2cc1OC	InChI=1S/C18H21N5O4S2/c1-26-14-10-12-13(11-15(14)27-2)20-18(21-17(12)19)22-5-7-23(8-6-22)29(24,25)16-4-3-9-28-16/h3-4,9-11H,5-8H2,1-2H3,(H2,19,20,21)	RYVAEGMROPOPOW-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	435.53	1.8	9.0	1.0	110.88	5.0	3.0	29.0	0.65	0.0	COc1cc2nc(N3CCN(S(=O)(=O)c4cccs4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][O][C]	True		RYVAEGMROPOPOW-UHFFFAOYSA-N
train	CHEMBL6266	c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)-c2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1	InChI=1S/C42H44N4/c1-2-4-6-12-28-44-40-26-30-46(42-16-10-8-14-38(40)42)32-34-19-23-36(24-20-34)35-21-17-33(18-22-35)31-45-29-25-39(43-27-11-5-3-1)37-13-7-9-15-41(37)45/h7-10,13-26,29-30H,1-6,11-12,27-28,31-32H2/p+2/b43-39+,44-40+	NVFMGTWRSCHMNV-UUHCYPSGSA-P	Small molecule			0	-1	0	0	0	0	606.86	9.29	2.0	2.0	31.82	0.0	6.0	46.0	0.17	2.0	c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)-c2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1	[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N+1][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N+1][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][C][C][C][C][C][N][Ring2][Ring2][Branch2]	True		NVFMGTWRSCHMNV-UUHCYPSGSA-P
train	CHEMBL6354	Nc1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N)c5ccccc54)c3)c2)c2ccccc12	InChI=1S/C32H26N4/c33-29-15-17-35(31-13-3-1-11-27(29)31)21-23-7-5-9-25(19-23)26-10-6-8-24(20-26)22-36-18-16-30(34)28-12-2-4-14-32(28)36/h1-20,33-34H,21-22H2/p+2	CKEYKKQODPYQPS-UHFFFAOYSA-P	Small molecule			0	-1	0	0	0	0	468.6	5.5	2.0	2.0	59.8	5.0	6.0	36.0	0.33	1.0	Nc1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N)c5ccccc54)c3)c2)c2ccccc12	[N][C][=C][C][=N+1][Branch2][Ring2][N][C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N+1][=C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring2][Ring2][Ring1][Ring1][=Branch1]	True		CKEYKKQODPYQPS-UHFFFAOYSA-P
train	CHEMBL429017	Nc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12	InChI=1S/C34H30N4/c35-31-19-21-37(33-7-3-1-5-29(31)33)23-27-15-11-25(12-16-27)9-10-26-13-17-28(18-14-26)24-38-22-20-32(36)30-6-2-4-8-34(30)38/h1-8,11-22,35-36H,9-10,23-24H2/p+2	SSYLZSFCNUGCEN-UHFFFAOYSA-P	Small molecule			0	-1	0	0	0	0	496.66	5.61	2.0	2.0	59.8	7.0	6.0	38.0	0.28	1.0	Nc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12	[N][C][=C][C][=N+1][Branch2][Ring2][=C][C][C][=C][C][=C][Branch2][Ring1][P][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N+1][=C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring2][Branch1][Ring1][=Branch1]	True		SSYLZSFCNUGCEN-UHFFFAOYSA-P
train	CHEMBL6361	Nc1cc[n+](Cc2ccc(/C=C\c3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12	InChI=1S/C34H28N4/c35-31-19-21-37(33-7-3-1-5-29(31)33)23-27-15-11-25(12-16-27)9-10-26-13-17-28(18-14-26)24-38-22-20-32(36)30-6-2-4-8-34(30)38/h1-22,35-36H,23-24H2/p+2/b10-9-	VERLYKWASWBHLC-KTKRTIGZSA-P	Small molecule			0	-1	0	0	0	0	494.64	6.0	2.0	2.0	59.8	6.0	6.0	38.0	0.22	1.0	Nc1cc[n+](Cc2ccc(/C=C\c3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12	[N][C][=C][C][=N+1][Branch2][Ring2][=C][C][C][=C][C][=C][Branch2][Ring1][P][/C][=C][\C][=C][C][=C][Branch2][Ring1][Ring1][C][N+1][=C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring2][Branch1][Ring1][=Branch1]	True		VERLYKWASWBHLC-KTKRTIGZSA-P
train	CHEMBL6212	c1ccc(C[n+]2ccc(NCCCCCCCCCCNc3cc[n+](Cc4ccccc4)c4ccccc34)c3ccccc32)cc1	InChI=1S/C42H46N4/c1(3-5-17-29-43-39-27-31-45(33-35-19-9-7-10-20-35)41-25-15-13-23-37(39)41)2-4-6-18-30-44-40-28-32-46(34-36-21-11-8-12-22-36)42-26-16-14-24-38(40)42/h7-16,19-28,31-32H,1-6,17-18,29-30,33-34H2/p+2	JFTHHZLVWUKENE-UHFFFAOYSA-P	Small molecule			0	-1	0	0	0	0	608.87	9.31	2.0	2.0	31.82	17.0	6.0	46.0	0.08	2.0	c1ccc(C[n+]2ccc(NCCCCCCCCCCNc3cc[n+](Cc4ccccc4)c4ccccc34)c3ccccc32)cc1	[C][=C][C][=C][Branch2][Branch1][=Branch2][C][N+1][=C][C][=C][Branch2][Ring2][=Branch1][N][C][C][C][C][C][C][C][C][C][C][N][C][=C][C][=N+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][#Branch1][C][=C][Ring2][Ring2][=C]	True		JFTHHZLVWUKENE-UHFFFAOYSA-P
train	CHEMBL258254	C1=C\c2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCNc2cc[n+](c3ccccc23)Cc2ccc/1cc2	InChI=1S/C44H46N4/c1-2-4-6-12-30-46-42-28-32-48(44-16-10-8-14-40(42)44)34-38-25-21-36(22-26-38)18-17-35-19-23-37(24-20-35)33-47-31-27-41(45-29-11-5-3-1)39-13-7-9-15-43(39)47/h7-10,13-28,31-32H,1-6,11-12,29-30,33-34H2/p+2/b18-17-,45-41+,46-42+	XEMPJHUQLPZELF-MBGWAGLFSA-P	Small molecule			0	-1	0	0	0	0	632.9	9.79	2.0	2.0	31.82	0.0	6.0	48.0	0.16	2.0	C1=C\c2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCNc2cc[n+](c3ccccc23)Cc2ccc/1cc2	[C][=C][\C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N+1][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][C][C][C][C][C][N][C][=C][C][=N+1][Branch1][O][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][=C][C][=C][-/Ring2][Ring2][=C][C][=C][Ring1][=Branch1]	True		XEMPJHUQLPZELF-MBGWAGLFSA-P
train	CHEMBL266885	c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)CCc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1	InChI=1S/C44H48N4/c1-2-4-6-12-30-46-42-28-32-48(44-16-10-8-14-40(42)44)34-38-25-21-36(22-26-38)18-17-35-19-23-37(24-20-35)33-47-31-27-41(45-29-11-5-3-1)39-13-7-9-15-43(39)47/h7-10,13-16,19-28,31-32H,1-6,11-12,17-18,29-30,33-34H2/p+2/b45-41+,46-42+	PWKOKPCVDQPYGH-UWXPRHHASA-P	Small molecule			0	-1	0	0	0	0	634.91	9.41	2.0	2.0	31.82	0.0	6.0	48.0	0.16	2.0	c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)CCc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1	[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N+1][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N+1][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][C][C][C][C][C][N][Ring2][Ring2][#Branch2]	True		PWKOKPCVDQPYGH-UWXPRHHASA-P
train	CHEMBL446445	c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)Cc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1	InChI=1S/C43H46N4/c1-2-4-6-12-28-45-41-26-30-47(43-16-10-8-14-39(41)43)33-37-23-19-35(20-24-37)31-34-17-21-36(22-18-34)32-46-29-25-40(44-27-11-5-3-1)38-13-7-9-15-42(38)46/h7-10,13-26,29-30H,1-6,11-12,27-28,31-33H2/p+2/b44-40+,45-41+	SXDHPHPRCINSFL-QEXFJYHKSA-P	Small molecule			0	-1	0	0	0	0	620.88	9.21	2.0	2.0	31.82	0.0	6.0	47.0	0.17	2.0	c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)Cc2ccc(cc2)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1	[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N+1][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N+1][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][C][C][C][C][C][N][Ring2][Ring2][=Branch2]	True		SXDHPHPRCINSFL-QEXFJYHKSA-P
train	CHEMBL6356	Nc1cc[n+](Cc2ccc3c(c2)Cc2cc(C[n+]4ccc(N)c5ccccc54)ccc2-3)c2ccccc12	InChI=1S/C33H26N4/c34-30-13-15-36(32-7-3-1-5-28(30)32)20-22-9-11-26-24(17-22)19-25-18-23(10-12-27(25)26)21-37-16-14-31(35)29-6-2-4-8-33(29)37/h1-18,34-35H,19-21H2/p+2	USOMLPZSQWAHIS-UHFFFAOYSA-P	Small molecule			0	-1	0	0	0	0	480.62	5.4	2.0	2.0	59.8	4.0	6.0	37.0	0.33	1.0	Nc1cc[n+](Cc2ccc3c(c2)Cc2cc(C[n+]4ccc(N)c5ccccc54)ccc2-3)c2ccccc12	[N][C][=C][C][=N+1][Branch2][Ring2][=C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][Branch2][Ring1][Ring1][C][N+1][=C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring2][Ring2][Ring1][=Branch1]	True		USOMLPZSQWAHIS-UHFFFAOYSA-P
train	CHEMBL269729	Nc1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12	InChI=1S/C32H26N4/c33-29-17-19-35(31-7-3-1-5-27(29)31)21-23-9-13-25(14-10-23)26-15-11-24(12-16-26)22-36-20-18-30(34)28-6-2-4-8-32(28)36/h1-20,33-34H,21-22H2/p+2	BJOSVLNMVXPCHZ-UHFFFAOYSA-P	Small molecule			0	-1	0	0	0	0	468.6	5.5	2.0	2.0	59.8	5.0	6.0	36.0	0.33	1.0	Nc1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12	[N][C][=C][C][=N+1][Branch2][Ring2][N][C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N+1][=C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring2][Ring2][Ring1][Ring1][=Branch1]	True		BJOSVLNMVXPCHZ-UHFFFAOYSA-P
train	CHEMBL6344	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(Cl)cc1Cl	InChI=1S/C17H11Cl2N3O3/c1-9-6-11(22-17(25)21-15(23)8-20-22)3-5-12(9)16(24)13-4-2-10(18)7-14(13)19/h2-8H,1H3,(H,21,23,25)	LXXPLXZEGKRZIQ-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	376.2	2.77	5.0	1.0	84.82	3.0	3.0	25.0	0.71	0.0	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(Cl)cc1Cl	[C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]	True		LXXPLXZEGKRZIQ-UHFFFAOYSA-N
train	CHEMBL6207	c1ccc2c(c1)c1cc[n+]2Cc2ccc3c(c2)Cc2cc(ccc2-3)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1	InChI=1S/C43H44N4/c1-2-4-6-12-24-45-41-22-26-47(43-16-10-8-14-39(41)43)31-33-18-20-37-35(28-33)29-34-27-32(17-19-36(34)37)30-46-25-21-40(44-23-11-5-3-1)38-13-7-9-15-42(38)46/h7-10,13-22,25-28H,1-6,11-12,23-24,29-31H2/p+2/b44-40+,45-41+	XTPOJZQDRYWGAK-QEXFJYHKSA-P	Small molecule			0	-1	0	0	0	0	618.87	9.19	2.0	2.0	31.82	0.0	6.0	47.0	0.17	2.0	c1ccc2c(c1)c1cc[n+]2Cc2ccc3c(c2)Cc2cc(ccc2-3)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1	[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N+1][Ring1][#Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][N+1][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][C][C][C][C][C][N][Ring2][Ring2][=Branch2]	True		XTPOJZQDRYWGAK-QEXFJYHKSA-P
train	CHEMBL6315	Nc1cc[n+](Cc2ccc(Cc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12	InChI=1S/C33H28N4/c34-30-17-19-36(32-7-3-1-5-28(30)32)22-26-13-9-24(10-14-26)21-25-11-15-27(16-12-25)23-37-20-18-31(35)29-6-2-4-8-33(29)37/h1-20,34-35H,21-23H2/p+2	YEQQDIAUPMSMFF-UHFFFAOYSA-P	Small molecule			0	-1	0	0	0	0	482.63	5.42	2.0	2.0	59.8	6.0	6.0	37.0	0.31	1.0	Nc1cc[n+](Cc2ccc(Cc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12	[N][C][=C][C][=N+1][Branch2][Ring2][=N][C][C][=C][C][=C][Branch2][Ring1][S][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N+1][=C][C][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring2][Ring2][Ring2][Ring1][=Branch1]	True		YEQQDIAUPMSMFF-UHFFFAOYSA-P
train	CHEMBL266223	COC(=O)/C=C/C(=O)Nc1ccc(CCCCC(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1	InChI=1S/C30H36N6O6/c1-40-24-18-22-23(19-25(24)41-2)33-30(34-29(22)31)36-16-14-35(15-17-36)27(38)7-5-4-6-20-8-10-21(11-9-20)32-26(37)12-13-28(39)42-3/h8-13,18-19H,4-7,14-17H2,1-3H3,(H,32,37)(H2,31,33,34)/b13-12+	RZYZZMZIPSVZRD-OUKQBFOZSA-N	Small molecule			0	-1	0	0	0	0	576.65	2.96	10.0	2.0	149.21	11.0	3.0	42.0	0.2	1.0	COC(=O)/C=C/C(=O)Nc1ccc(CCCCC(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1	[C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][=C][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][P]	True		RZYZZMZIPSVZRD-OUKQBFOZSA-N
train	CHEMBL263077	COc1cc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)nc(N)c2cc1OC	InChI=1S/C23H27N5O3/c1-30-19-14-17-18(15-20(19)31-2)25-23(26-22(17)24)28-12-10-27(11-13-28)21(29)9-8-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H2,24,25,26)	DCOWFYLEXDOVAM-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	421.5	2.51	7.0	1.0	93.81	6.0	3.0	31.0	0.65	0.0	COc1cc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=N][C][Branch1][C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C]	True		DCOWFYLEXDOVAM-UHFFFAOYSA-N
train	CHEMBL6347	COc1ccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1	InChI=1S/C24H27N5O4/c1-31-17-7-4-16(5-8-17)6-9-22(30)28-10-12-29(13-11-28)24-26-19-15-21(33-3)20(32-2)14-18(19)23(25)27-24/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27)/b9-6+	SXZDDXORUMVOLG-RMKNXTFCSA-N	Small molecule			0	-1	0	0	0	0	449.51	2.6	8.0	1.0	103.04	6.0	3.0	33.0	0.57	0.0	COc1ccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1	[C][O][C][=C][C][=C][Branch2][Ring2][N][/C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#C]	True		SXZDDXORUMVOLG-RMKNXTFCSA-N
train	CHEMBL6348	COc1cc2nc(N3CCN(C(=O)/C=C/c4cccc(F)c4)CC3)nc(N)c2cc1OC	InChI=1S/C23H24FN5O3/c1-31-19-13-17-18(14-20(19)32-2)26-23(27-22(17)25)29-10-8-28(9-11-29)21(30)7-6-15-4-3-5-16(24)12-15/h3-7,12-14H,8-11H2,1-2H3,(H2,25,26,27)/b7-6+	COUFSDYBPKMKIF-VOTSOKGWSA-N	Small molecule			0	-1	0	0	0	0	437.48	2.73	7.0	1.0	93.81	5.0	3.0	32.0	0.61	0.0	COc1cc2nc(N3CCN(C(=O)/C=C/c4cccc(F)c4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][P][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C]	True		COUFSDYBPKMKIF-VOTSOKGWSA-N
train	CHEMBL6339	COc1cc2nc(N3CCN(C(=O)C4CC5C=CC4C5)CC3)nc(N)c2cc1OC	InChI=1S/C22H27N5O3/c1-29-18-11-16-17(12-19(18)30-2)24-22(25-20(16)23)27-7-5-26(6-8-27)21(28)15-10-13-3-4-14(15)9-13/h3-4,11-15H,5-10H2,1-2H3,(H2,23,24,25)	BMYIHODBDZAJOJ-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	409.49	2.09	7.0	1.0	93.81	4.0	2.0	30.0	0.77	0.0	COc1cc2nc(N3CCN(C(=O)C4CC5C=CC4C5)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][#C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C]	True		BMYIHODBDZAJOJ-UHFFFAOYSA-N
train	CHEMBL6340	C/C=C/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1	InChI=1S/C20H25N5O3/c1-4-5-6-7-18(26)24-8-10-25(11-9-24)20-22-15-13-17(28-3)16(27-2)12-14(15)19(21)23-20/h4-7,12-13H,8-11H2,1-3H3,(H2,21,22,23)/b5-4+,7-6+	IGAQSPGTMPOCMT-YTXTXJHMSA-N	Small molecule			0	-1	0	0	0	0	383.45	2.01	7.0	1.0	93.81	5.0	2.0	28.0	0.62	0.0	C/C=C/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1	[C][/C][=C][/C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1]	True		IGAQSPGTMPOCMT-YTXTXJHMSA-N
train	CHEMBL268768	COc1cc2nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)nc(N)c2cc1OC	InChI=1S/C23H25N5O3/c1-30-19-14-17-18(15-20(19)31-2)25-23(26-22(17)24)28-12-10-27(11-13-28)21(29)9-8-16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25,26)/b9-8+	IKWCRLCFRBNCER-CMDGGOBGSA-N	Small molecule			0	-1	0	0	0	0	419.49	2.59	7.0	1.0	93.81	5.0	3.0	31.0	0.64	0.0	COc1cc2nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=N][C][Branch1][C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C]	True		IKWCRLCFRBNCER-CMDGGOBGSA-N
train	CHEMBL6358	COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc(N)c2cc1OC	InChI=1S/C23H24FN5O3/c1-31-19-13-17-18(14-20(19)32-2)26-23(27-22(17)25)29-11-9-28(10-12-29)21(30)8-5-15-3-6-16(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27)/b8-5+	DOCNVAAXJTVMNS-VMPITWQZSA-N	Small molecule			0	-1	0	0	0	0	437.48	2.73	7.0	1.0	93.81	5.0	3.0	32.0	0.61	0.0	COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C]	True		DOCNVAAXJTVMNS-VMPITWQZSA-N
train	CHEMBL6351	COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3)nc(N)c2cc1OC	InChI=1S/C23H24ClN5O3/c1-31-19-13-17-18(14-20(19)32-2)26-23(27-22(17)25)29-11-9-28(10-12-29)21(30)8-5-15-3-6-16(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27)/b8-5+	XXAGUBHEBANERG-VMPITWQZSA-N	Small molecule			0	-1	0	0	0	0	453.93	3.24	7.0	1.0	93.81	5.0	3.0	32.0	0.59	0.0	COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C]	True		XXAGUBHEBANERG-VMPITWQZSA-N
train	CHEMBL6342	COc1cc2nc(N3CCN(C(=O)/C(F)=C/c4ccccc4)CC3)nc(N)c2cc1OC	InChI=1S/C23H24FN5O3/c1-31-19-13-16-18(14-20(19)32-2)26-23(27-21(16)25)29-10-8-28(9-11-29)22(30)17(24)12-15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H2,25,26,27)/b17-12-	OJVQDVDDAFKCSK-ATVHPVEESA-N	Small molecule			0	-1	0	0	0	0	437.48	2.89	7.0	1.0	93.81	5.0	3.0	32.0	0.61	0.0	COc1cc2nc(N3CCN(C(=O)/C(F)=C/c4ccccc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][Branch1][C][F][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C]	True		OJVQDVDDAFKCSK-ATVHPVEESA-N
train	CHEMBL6218	COc1cc2nc(N3CCN(C(=O)Nc4ccccc4)CC3)nc(N)c2cc1OC	InChI=1S/C21H24N6O3/c1-29-17-12-15-16(13-18(17)30-2)24-20(25-19(15)22)26-8-10-27(11-9-26)21(28)23-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,23,28)(H2,22,24,25)	LWEWMCLJACLWLE-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	408.46	2.58	7.0	2.0	105.84	4.0	3.0	30.0	0.68	0.0	COc1cc2nc(N3CCN(C(=O)Nc4ccccc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C]	True		LWEWMCLJACLWLE-UHFFFAOYSA-N
train	CHEMBL6219	COC(=O)/C=C/C(=O)Nc1ccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1	InChI=1S/C28H30N6O6/c1-38-22-16-20-21(17-23(22)39-2)31-28(32-27(20)29)34-14-12-33(13-15-34)25(36)10-6-18-4-7-19(8-5-18)30-24(35)9-11-26(37)40-3/h4-11,16-17H,12-15H2,1-3H3,(H,30,35)(H2,29,31,32)/b10-6+,11-9+	ZIGHRJYAWFIVQF-BBYAVRKXSA-N	Small molecule			0	-1	0	0	0	0	546.58	2.26	10.0	2.0	149.21	8.0	3.0	40.0	0.32	1.0	COC(=O)/C=C/C(=O)Nc1ccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1	[C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][N][/C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][#C]	True		ZIGHRJYAWFIVQF-BBYAVRKXSA-N
train	CHEMBL6208	COc1cc2nc(N3CCN(/C(S)=N/C4CCCCC4)CC3)nc(N)c2cc1OC	InChI=1S/C21H30N6O2S/c1-28-17-12-15-16(13-18(17)29-2)24-20(25-19(15)22)26-8-10-27(11-9-26)21(30)23-14-6-4-3-5-7-14/h12-14H,3-11H2,1-2H3,(H,23,30)(H2,22,24,25)	NJQZMRWOOJIQAI-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	430.58	2.97	7.0	2.0	89.1	4.0	2.0	30.0	0.44	0.0	COc1cc2nc(N3CCN(/C(S)=N/C4CCCCC4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][/C][Branch1][C][S][=N][/C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C]	True		NJQZMRWOOJIQAI-UHFFFAOYSA-N
train	CHEMBL429379	COc1cc2nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc(N)c2cc1OC	InChI=1S/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26)	MXXRJJCMLRPJOF-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	421.5	2.4	7.0	1.0	93.81	4.0	2.0	31.0	0.76	0.0	COc1cc2nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][C][=C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][C][Ring1][S][=N][C][Branch1][C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C]	True		MXXRJJCMLRPJOF-UHFFFAOYSA-N
train	CHEMBL415285	COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc(N)c2cc1OC	InChI=1S/C21H25N5O4S/c1-14-4-6-15(7-5-14)31(27,28)26-10-8-25(9-11-26)21-23-17-13-19(30-3)18(29-2)12-16(17)20(22)24-21/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24)	GXPSJGHGAVNKAB-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	443.53	2.05	8.0	1.0	110.88	5.0	3.0	31.0	0.64	0.0	COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][S][=N][C][Branch1][C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C]	True		GXPSJGHGAVNKAB-UHFFFAOYSA-N
train	CHEMBL264721	COc1cc2nc(N3CCN(/C(S)=N/c4ccccc4)CC3)nc(N)c2cc1OC	InChI=1S/C21H24N6O2S/c1-28-17-12-15-16(13-18(17)29-2)24-20(25-19(15)22)26-8-10-27(11-9-26)21(30)23-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,23,30)(H2,22,24,25)	GMHALCSWFDUNRX-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	424.53	2.97	7.0	2.0	89.1	4.0	3.0	30.0	0.38	0.0	COc1cc2nc(N3CCN(/C(S)=N/c4ccccc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][/C][Branch1][C][S][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C]	True		GMHALCSWFDUNRX-UHFFFAOYSA-N
train	CHEMBL415286	O=C(c1ccc(-n2ncc(=O)[nH]c2=O)cc1)c1cccs1	InChI=1S/C14H9N3O3S/c18-12-8-15-17(14(20)16-12)10-5-3-9(4-6-10)13(19)11-2-1-7-21-11/h1-8H,(H,16,18,20)	RJEKIHQABSVVMV-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	299.31	1.21	6.0	1.0	84.82	3.0	3.0	21.0	0.74	0.0	O=C(c1ccc(-n2ncc(=O)[nH]c2=O)cc1)c1cccs1	[O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][C][=C][C][=C][S][Ring1][Branch1]	True		RJEKIHQABSVVMV-UHFFFAOYSA-N
train	CHEMBL6226	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1Cc1ccccc1	InChI=1S/C17H15N3O2/c1-12-9-15(20-17(22)19-16(21)11-18-20)8-7-14(12)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,19,21,22)	NRBLBHBWDRKIIY-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	293.33	1.82	4.0	1.0	67.75	3.0	3.0	22.0	0.8	0.0	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1Cc1ccccc1	[C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	True		NRBLBHBWDRKIIY-UHFFFAOYSA-N
train	CHEMBL6236	Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1C(=O)c1ccc(Cl)cc1	InChI=1S/C17H11Cl2N3O3/c1-9-6-12(22-17(25)21-14(23)8-20-22)7-13(19)15(9)16(24)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,23,25)	DRZJIUZHBUPPIJ-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	376.2	2.77	5.0	1.0	84.82	3.0	3.0	25.0	0.71	0.0	Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1C(=O)c1ccc(Cl)cc1	[C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][Branch1][C][Cl][=C][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]	True		DRZJIUZHBUPPIJ-UHFFFAOYSA-N
train	CHEMBL6237	O=C(c1ccccc1)c1cccc(-n2ncc(=O)[nH]c2=O)c1	InChI=1S/C16H11N3O3/c20-14-10-17-19(16(22)18-14)13-8-4-7-12(9-13)15(21)11-5-2-1-3-6-11/h1-10H,(H,18,20,22)	IHGFTWKQXYXZNJ-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	293.28	1.15	5.0	1.0	84.82	3.0	3.0	22.0	0.73	0.0	O=C(c1ccccc1)c1cccc(-n2ncc(=O)[nH]c2=O)c1	[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][Ring1][=C]	True		IHGFTWKQXYXZNJ-UHFFFAOYSA-N
train	CHEMBL6238	Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1C(=O)c1ccc(Cl)cc1	InChI=1S/C18H14ClN3O3/c1-10-7-14(22-18(25)21-15(23)9-20-22)8-11(2)16(10)17(24)12-3-5-13(19)6-4-12/h3-9H,1-2H3,(H,21,23,25)	VPEXBAVKVHINPE-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	355.78	2.42	5.0	1.0	84.82	3.0	3.0	25.0	0.73	0.0	Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1C(=O)c1ccc(Cl)cc1	[C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][Branch1][C][C][=C][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]	True		VPEXBAVKVHINPE-UHFFFAOYSA-N
train	CHEMBL266484	Cc1cc(Cl)ccc1C(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1C	InChI=1S/C18H14ClN3O3/c1-10-7-12(19)3-5-14(10)17(24)15-6-4-13(8-11(15)2)22-18(25)21-16(23)9-20-22/h3-9H,1-2H3,(H,21,23,25)	OFUSQSZKDOPYKV-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	355.78	2.42	5.0	1.0	84.82	3.0	3.0	25.0	0.73	0.0	Cc1cc(Cl)ccc1C(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1C	[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][C]	True		OFUSQSZKDOPYKV-UHFFFAOYSA-N
train	CHEMBL6239	CC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl	InChI=1S/C11H8ClN3O3/c1-6(16)8-3-2-7(4-9(8)12)15-11(18)14-10(17)5-13-15/h2-5H,1H3,(H,14,17,18)	ZXFQGGGCNLQIQP-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	265.66	0.78	5.0	1.0	84.82	2.0	2.0	18.0	0.81	0.0	CC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl	[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][Cl]	True		ZXFQGGGCNLQIQP-UHFFFAOYSA-N
train	CHEMBL6240	O=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl	InChI=1S/C16H10ClN3O3/c17-13-8-11(20-16(23)19-14(21)9-18-20)6-7-12(13)15(22)10-4-2-1-3-5-10/h1-9H,(H,19,21,23)	QAIXHEHCPNLFRR-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	327.73	1.81	5.0	1.0	84.82	3.0	3.0	23.0	0.74	0.0	O=C(c1ccccc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl	[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][Cl]	True		QAIXHEHCPNLFRR-UHFFFAOYSA-N
train	CHEMBL6243	Cc1cc(C)c(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)c(C)c1	InChI=1S/C19H17N3O3/c1-11-8-12(2)17(13(3)9-11)18(24)14-4-6-15(7-5-14)22-19(25)21-16(23)10-20-22/h4-10H,1-3H3,(H,21,23,25)	VIVNULWXPVIIGJ-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	335.36	2.08	5.0	1.0	84.82	3.0	3.0	25.0	0.74	0.0	Cc1cc(C)c(C(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)c(C)c1	[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2]	True		VIVNULWXPVIIGJ-UHFFFAOYSA-N
train	CHEMBL6272	O=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1	InChI=1S/C16H10ClN3O3/c17-12-5-1-10(2-6-12)15(22)11-3-7-13(8-4-11)20-16(23)19-14(21)9-18-20/h1-9H,(H,19,21,23)	YFCMCLDTQXKALJ-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	327.73	1.81	5.0	1.0	84.82	3.0	3.0	23.0	0.74	0.0	O=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1	[O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C]	True		YFCMCLDTQXKALJ-UHFFFAOYSA-N
train	CHEMBL269496	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(O)c1ccc(Cl)cc1	InChI=1S/C17H14ClN3O3/c1-10-8-13(21-17(24)20-15(22)9-19-21)6-7-14(10)16(23)11-2-4-12(18)5-3-11/h2-9,16,23H,1H3,(H,20,22,24)	RIPQISUYKHFAQD-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	343.77	1.96	5.0	2.0	87.98	3.0	3.0	24.0	0.76	0.0	Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(O)c1ccc(Cl)cc1	[C][C][=C][C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][C][=C][Ring1][=C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]	True		RIPQISUYKHFAQD-UHFFFAOYSA-N
train	CHEMBL6283	c1cncc(CN2CCN(CC3CCCCN3)CC2)c1	InChI=1S/C16H26N4/c1-2-7-18-16(5-1)14-20-10-8-19(9-11-20)13-15-4-3-6-17-12-15/h3-4,6,12,16,18H,1-2,5,7-11,13-14H2	DRPRVZRXXKNQLM-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	274.41	1.34	4.0	1.0	31.4	4.0	1.0	20.0	0.9	0.0	c1cncc(CN2CCN(CC3CCCCN3)CC2)c1	[C][=C][N][=C][C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring2]	True		DRPRVZRXXKNQLM-UHFFFAOYSA-N
train	CHEMBL6284	c1cc(CN2CCN(CC3CCCCN3)CC2)ccn1	InChI=1S/C16H26N4/c1-2-6-18-16(3-1)14-20-11-9-19(10-12-20)13-15-4-7-17-8-5-15/h4-5,7-8,16,18H,1-3,6,9-14H2	MOELVVIGJQKOLV-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	274.41	1.34	4.0	1.0	31.4	4.0	1.0	20.0	0.9	0.0	c1cc(CN2CCN(CC3CCCCN3)CC2)ccn1	[C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][Ring1][=N][=C][C][=N][Ring2][Ring1][Ring2]	True		MOELVVIGJQKOLV-UHFFFAOYSA-N
train	CHEMBL6277	CN1CCCCC1CN1CCN(Cc2ccncc2)CC1	InChI=1S/C17H28N4/c1-19-9-3-2-4-17(19)15-21-12-10-20(11-13-21)14-16-5-7-18-8-6-16/h5-8,17H,2-4,9-15H2,1H3	PZJPTHPHWYPBQZ-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	288.44	1.68	4.0	0.0	22.61	4.0	1.0	21.0	0.84	0.0	CN1CCCCC1CN1CCN(Cc2ccncc2)CC1	[C][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N]	True		PZJPTHPHWYPBQZ-UHFFFAOYSA-N
train	CHEMBL268830	CN1CCCCC1CN1CCN(Cc2cccnc2)CC1	InChI=1S/C17H28N4/c1-19-8-3-2-6-17(19)15-21-11-9-20(10-12-21)14-16-5-4-7-18-13-16/h4-5,7,13,17H,2-3,6,8-12,14-15H2,1H3	HCDQDLCIQSKJEO-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	288.44	1.68	4.0	0.0	22.61	4.0	1.0	21.0	0.84	0.0	CN1CCCCC1CN1CCN(Cc2cccnc2)CC1	[C][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N]	True		HCDQDLCIQSKJEO-UHFFFAOYSA-N
train	CHEMBL6290	COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)nc(N)c2cc1OC	InChI=1S/C23H24BrN5O3/c1-31-19-13-17-18(14-20(19)32-2)26-23(27-22(17)25)29-11-9-28(10-12-29)21(30)8-5-15-3-6-16(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27)/b8-5+	MHIHVTNOKUCTSW-VMPITWQZSA-N	Small molecule			0	-1	0	0	0	0	498.38	3.35	7.0	1.0	93.81	5.0	3.0	32.0	0.54	0.0	COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][P][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C]	True		MHIHVTNOKUCTSW-VMPITWQZSA-N
train	CHEMBL6308	CCCC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1	InChI=1S/C13H13N3O3/c1-2-3-11(17)9-4-6-10(7-5-9)16-13(19)15-12(18)8-14-16/h4-8H,2-3H2,1H3,(H,15,18,19)	UCDCRZKJVUTXFG-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	259.26	0.9	5.0	1.0	84.82	4.0	2.0	19.0	0.83	0.0	CCCC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1	[C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C]	True		UCDCRZKJVUTXFG-UHFFFAOYSA-N
train	CHEMBL268150	CC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1	InChI=1S/C11H9N3O3/c1-7(15)8-2-4-9(5-3-8)14-11(17)13-10(16)6-12-14/h2-6H,1H3,(H,13,16,17)	PTJBGRVKWAWYMN-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	231.21	0.12	5.0	1.0	84.82	2.0	2.0	17.0	0.74	0.0	CC(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1	[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C]	True		PTJBGRVKWAWYMN-UHFFFAOYSA-N
train	CHEMBL6293	O=c1cnn(-c2ccc(-c3ccc4oc5ccc(Cl)cc5c(=O)c4c3)cc2)c(=O)[nH]1	InChI=1S/C22H12ClN3O4/c23-14-4-8-19-17(10-14)21(28)16-9-13(3-7-18(16)30-19)12-1-5-15(6-2-12)26-22(29)25-20(27)11-24-26/h1-11H,(H,25,27,29)	AXNYGOALTATYES-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	417.81	3.5	6.0	1.0	97.96	2.0	5.0	30.0	0.44	0.0	O=c1cnn(-c2ccc(-c3ccc4oc5ccc(Cl)cc5c(=O)c4c3)cc2)c(=O)[nH]1	[O][=C][C][=N][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][N][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][=N]	True		AXNYGOALTATYES-UHFFFAOYSA-N
train	CHEMBL447227	COc1cc2nc(N3CCN(C(=O)c4ccc(N=C=S)c(I)c4)CC3)nc(N)c2cc1OC	InChI=1S/C22H21IN6O3S/c1-31-18-10-14-17(11-19(18)32-2)26-22(27-20(14)24)29-7-5-28(6-8-29)21(30)13-3-4-16(25-12-33)15(23)9-13/h3-4,9-11H,5-8H2,1-2H3,(H2,24,26,27)	CZNDELGMGXKRTL-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	576.42	3.53	9.0	1.0	106.17	5.0	3.0	33.0	0.28	1.0	COc1cc2nc(N3CCN(C(=O)c4ccc(N=C=S)c(I)c4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][N][=C][=S][C][Branch1][C][I][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C]	True		CZNDELGMGXKRTL-UHFFFAOYSA-N
train	CHEMBL6302	COc1cc2nc(N3CCN(/C(S)=N/c4ccc(NC(=S)N5CC5)cc4)CC3)nc(N)c2cc1OC	InChI=1S/C24H28N8O2S2/c1-33-19-13-17-18(14-20(19)34-2)28-22(29-21(17)25)30-7-9-31(10-8-30)23(35)26-15-3-5-16(6-4-15)27-24(36)32-11-12-32/h3-6,13-14H,7-12H2,1-2H3,(H,26,35)(H,27,36)(H2,25,28,29)	ZDTUYWZUJAPFKV-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	524.68	2.98	8.0	3.0	104.14	5.0	3.0	36.0	0.15	1.0	COc1cc2nc(N3CCN(/C(S)=N/c4ccc(NC(=S)N5CC5)cc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][/C][Branch1][C][S][=N][/C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=S][N][C][C][Ring1][Ring1][C][=C][Ring1][N][C][C][Ring2][Ring1][Branch1][=N][C][Branch1][C][N][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S][O][C]	True		ZDTUYWZUJAPFKV-UHFFFAOYSA-N
train	CHEMBL268831	CN1CCC[C@H]1CN1CCN(Cc2ccncc2)CC1	InChI=1S/C16H26N4/c1-18-8-2-3-16(18)14-20-11-9-19(10-12-20)13-15-4-6-17-7-5-15/h4-7,16H,2-3,8-14H2,1H3/t16-/m0/s1	ISORIJBJWAUNMX-INIZCTEOSA-N	Small molecule			0	-1	0	0	0	0	274.41	1.29	4.0	0.0	22.61	4.0	1.0	20.0	0.83	0.0	CN1CCC[C@H]1CN1CCN(Cc2ccncc2)CC1	[C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N]	True		ISORIJBJWAUNMX-INIZCTEOSA-N
train	CHEMBL267915	CN1CCC[C@H]1CN1CCN(Cc2cccnc2)CC1	InChI=1S/C16H26N4/c1-18-7-3-5-16(18)14-20-10-8-19(9-11-20)13-15-4-2-6-17-12-15/h2,4,6,12,16H,3,5,7-11,13-14H2,1H3/t16-/m0/s1	ULRNQAZROUDCII-INIZCTEOSA-N	Small molecule			0	-1	0	0	0	0	274.41	1.29	4.0	0.0	22.61	4.0	1.0	20.0	0.83	0.0	CN1CCC[C@H]1CN1CCN(Cc2cccnc2)CC1	[C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N]	True		ULRNQAZROUDCII-INIZCTEOSA-N
train	CHEMBL2	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC	InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)	IENZQIKPVFGBNW-UHFFFAOYSA-N	Small molecule	4.0	1976.0	1	0	1	0	0	1	383.41	1.78	8.0	1.0	106.95	4.0	3.0	28.0	0.73	0.0	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=N][C][Branch1][C][N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C]	True		IENZQIKPVFGBNW-UHFFFAOYSA-N
train	CHEMBL6306	COC(=O)/C=C/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1	InChI=1S/C21H25N5O5/c1-29-16-12-14-15(13-17(16)30-2)23-21(24-20(14)22)26-10-8-25(9-11-26)18(27)6-4-5-7-19(28)31-3/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24)/b6-4+,7-5+	LSWGVLAKCJCDNW-YDFGWWAZSA-N	Small molecule			0	-1	0	0	0	0	427.46	1.16	9.0	1.0	120.11	6.0	2.0	31.0	0.41	0.0	COC(=O)/C=C/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1	[C][O][C][=Branch1][C][=O][/C][=C][/C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1]	True		LSWGVLAKCJCDNW-YDFGWWAZSA-N
train	CHEMBL415103	COc1cc2nc(N3CCN(C(=O)C4OC4c4ccccc4)CC3)nc(N)c2cc1OC	InChI=1S/C23H25N5O4/c1-30-17-12-15-16(13-18(17)31-2)25-23(26-21(15)24)28-10-8-27(9-11-28)22(29)20-19(32-20)14-6-4-3-5-7-14/h3-7,12-13,19-20H,8-11H2,1-2H3,(H2,24,25,26)	HCCHLOLDFKYQCN-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	435.48	2.02	8.0	1.0	106.34	5.0	3.0	32.0	0.61	0.0	COc1cc2nc(N3CCN(C(=O)C4OC4c4ccccc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=N][C][Branch1][C][N][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C]	True		HCCHLOLDFKYQCN-UHFFFAOYSA-N
train	CHEMBL6321	COc1cc2nc(N3CCN(C(=O)/C=C/C(=O)c4ccccc4)CC3)nc(N)c2cc1OC	InChI=1S/C24H25N5O4/c1-32-20-14-17-18(15-21(20)33-2)26-24(27-23(17)25)29-12-10-28(11-13-29)22(31)9-8-19(30)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,27)/b9-8+	DZZRILBQFKPYLY-CMDGGOBGSA-N	Small molecule			0	-1	0	0	0	0	447.5	2.32	8.0	1.0	110.88	6.0	3.0	33.0	0.45	0.0	COc1cc2nc(N3CCN(C(=O)/C=C/C(=O)c4ccccc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C]	True		DZZRILBQFKPYLY-CMDGGOBGSA-N
train	CHEMBL6323	COc1cc2nc(N3CCN(C(=O)c4ccc5ccccc5c4)CC3)nc(N)c2cc1OC	InChI=1S/C25H25N5O3/c1-32-21-14-19-20(15-22(21)33-2)27-25(28-23(19)26)30-11-9-29(10-12-30)24(31)18-8-7-16-5-3-4-6-17(16)13-18/h3-8,13-15H,9-12H2,1-2H3,(H2,26,27,28)	RNQYGMOUFHXINE-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	443.51	3.34	7.0	1.0	93.81	4.0	4.0	33.0	0.52	0.0	COc1cc2nc(N3CCN(C(=O)c4ccc5ccccc5c4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C]	True		RNQYGMOUFHXINE-UHFFFAOYSA-N
train	CHEMBL6313	COc1cc2nc(N3CCN(/C(S)=N/c4ccc(N=[N+]=[N-])cc4)CC3)nc(N)c2cc1OC	InChI=1S/C21H23N9O2S/c1-31-17-11-15-16(12-18(17)32-2)25-20(26-19(15)22)29-7-9-30(10-8-29)21(33)24-13-3-5-14(6-4-13)27-28-23/h3-6,11-12H,7-10H2,1-2H3,(H,24,33)(H2,22,25,26)	HWUDYZUPBWBIKE-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	465.54	3.91	8.0	2.0	137.86	5.0	3.0	33.0	0.15	0.0	COc1cc2nc(N3CCN(/C(S)=N/c4ccc(N=[N+]=[N-])cc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][/C][Branch1][C][S][=N][/C][=C][C][=C][Branch1][Ring2][N][=N+1][=N-1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C]	True		HWUDYZUPBWBIKE-UHFFFAOYSA-N
train	CHEMBL266081	COc1cc2nc(N3CCN(C(=O)c4cccc(CCl)c4)CC3)nc(N)c2cc1OC	InChI=1S/C22H24ClN5O3/c1-30-18-11-16-17(12-19(18)31-2)25-22(26-20(16)24)28-8-6-27(7-9-28)21(29)15-5-3-4-14(10-15)13-23/h3-5,10-12H,6-9,13H2,1-2H3,(H2,24,25,26)	KRFFYWFYIARGFH-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	441.92	2.93	7.0	1.0	93.81	5.0	3.0	31.0	0.61	0.0	COc1cc2nc(N3CCN(C(=O)c4cccc(CCl)c4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][S][=N][C][Branch1][C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C]	True		KRFFYWFYIARGFH-UHFFFAOYSA-N
train	CHEMBL6314	COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(N=C=S)cc4)CC3)nc(N)c2cc1OC	InChI=1S/C24H24N6O3S/c1-32-20-13-18-19(14-21(20)33-2)27-24(28-23(18)25)30-11-9-29(10-12-30)22(31)8-5-16-3-6-17(7-4-16)26-15-34/h3-8,13-14H,9-12H2,1-2H3,(H2,25,27,28)/b8-5+	ZHMJIRWYALNKFS-VMPITWQZSA-N	Small molecule			0	-1	0	0	0	0	476.56	3.33	9.0	1.0	106.17	6.0	3.0	34.0	0.33	0.0	COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(N=C=S)cc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][S][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Ring2][N][=C][=S][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1][=N][C][Branch1][C][N][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][O][C]	True		ZHMJIRWYALNKFS-VMPITWQZSA-N
train	CHEMBL6343	COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(NC(=O)CBr)cc4)CC3)nc(N)c2cc1OC	InChI=1S/C25H27BrN6O4/c1-35-20-13-18-19(14-21(20)36-2)29-25(30-24(18)27)32-11-9-31(10-12-32)23(34)8-5-16-3-6-17(7-4-16)28-22(33)15-26/h3-8,13-14H,9-12,15H2,1-2H3,(H,28,33)(H2,27,29,30)/b8-5+	WIQUTGGWWJYKFM-VMPITWQZSA-N	Small molecule			0	-1	0	0	0	0	555.43	2.92	8.0	2.0	122.91	7.0	3.0	36.0	0.34	1.0	COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(NC(=O)CBr)cc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring2][Ring2][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][Br][C][=C][Ring1][O][C][C][Ring2][Ring1][Branch1][=N][C][Branch1][C][N][=C][Ring2][Ring1][N][C][=C][Ring2][Ring1][S][O][C]	True		WIQUTGGWWJYKFM-VMPITWQZSA-N
train	CHEMBL204146	O=c1oc2c(O)c(O)ccc2c2ccc(O)cc12	InChI=1S/C13H8O5/c14-6-1-2-7-8-3-4-10(15)11(16)12(8)18-13(17)9(7)5-6/h1-5,14-16H	YDELCCFAMXESST-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	244.2	2.06	5.0	3.0	90.9	0.0	3.0	18.0	0.32	0.0	O=c1oc2c(O)c(O)ccc2c2ccc(O)cc12	[O][=C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][P][Ring1][#Branch1]	True		YDELCCFAMXESST-UHFFFAOYSA-N
train	CHEMBL6355	O=c1oc2ccccc2c2ccccc12	InChI=1S/C13H8O2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H	TVKNXKLYVUVOCV-UHFFFAOYSA-N	Small molecule			0	-1	1	0	0	0	196.21	2.95	2.0	0.0	30.21	0.0	3.0	15.0	0.41	0.0	O=c1oc2ccccc2c2ccccc12	[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1]	True		TVKNXKLYVUVOCV-UHFFFAOYSA-N
train	CHEMBL6364	O=c1oc2c(O)c(O)ccc2c2ccccc12	InChI=1S/C13H8O4/c14-10-6-5-8-7-3-1-2-4-9(7)13(16)17-12(8)11(10)15/h1-6,14-15H	XVLDXKNPWFEZHU-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	228.2	2.36	4.0	2.0	70.67	0.0	3.0	17.0	0.35	0.0	O=c1oc2c(O)c(O)ccc2c2ccccc12	[O][=C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]	True		XVLDXKNPWFEZHU-UHFFFAOYSA-N
train	CHEMBL6365	O=c1oc2ccccc2c2cc(O)c(O)cc12	InChI=1S/C13H8O4/c14-10-5-8-7-3-1-2-4-12(7)17-13(16)9(8)6-11(10)15/h1-6,14-15H	RNGUQXOVPRCDIT-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	228.2	2.36	4.0	2.0	70.67	0.0	3.0	17.0	0.35	0.0	O=c1oc2ccccc2c2cc(O)c(O)cc12	[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][S][Ring1][Branch2]	True		RNGUQXOVPRCDIT-UHFFFAOYSA-N
train	CHEMBL266458	O=c1oc2cc(O)c(O)cc2c2cc(O)c(O)cc12	InChI=1S/C13H8O6/c14-8-1-5-6-2-9(15)11(17)4-12(6)19-13(18)7(5)3-10(8)16/h1-4,14-17H	OSFIGXJLZQHGJN-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	260.2	1.77	6.0	4.0	111.13	0.0	3.0	19.0	0.28	0.0	O=c1oc2cc(O)c(O)cc2c2cc(O)c(O)cc12	[O][=C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring2][Ring1][C][Ring1][Branch2]	True		OSFIGXJLZQHGJN-UHFFFAOYSA-N
train	CHEMBL6366	COc1cc2nc(N3CCN(C(=O)COc4ccccc4)CC3)nc(N)c2cc1OC	InChI=1S/C22H25N5O4/c1-29-18-12-16-17(13-19(18)30-2)24-22(25-21(16)23)27-10-8-26(9-11-27)20(28)14-31-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H2,23,24,25)	NRCCKHYOMABEPC-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	423.47	1.96	8.0	1.0	103.04	6.0	3.0	31.0	0.64	0.0	COc1cc2nc(N3CCN(C(=O)COc4ccccc4)CC3)nc(N)c2cc1OC	[C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=N][C][Branch1][C][N][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C]	True		NRCCKHYOMABEPC-UHFFFAOYSA-N
train	CHEMBL216458	C=C(C=O)C[C@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@@]5(C)C/C=C\[C@H]4O[C@H]3C[C@H]2O1	InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1	LYTCVQQGCSNFJU-LKGYBJPKSA-N	Small molecule			0	-1	1	0	0	0	895.1	5.47	14.0	1.0	155.9	3.0	0.0	64.0	0.16	3.0	C=C(C=O)C[C@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@@]5(C)C/C=C\[C@H]4O[C@H]3C[C@H]2O1	[C][=C][Branch1][Ring1][C][=O][C][C@H1][C][C@H1][Branch1][C][O][C@][Branch1][C][C][O][C@@H1][C][C@@H1][O][C@@H1][C][C@][Branch1][C][C][O][C@][Branch1][C][C][C][C][C@@H1][O][C@@H1][C][C@][Branch1][C][C][O][C@@H1][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C@H1][Ring1][Branch2][C][C@H1][Ring1][=N][O][C@H1][Ring1][P][C][C@@H1][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][O][C@H1][Ring2][Ring1][=N][C][C@H1][Ring2][Ring2][C][O][C@@][Ring2][Ring2][=Branch1][Branch1][C][C][C][/C][=C][\C@H1][Ring2][Ring2][=N][O][C@H1][Ring2][Ring2][P][C][C@H1][Ring2][Branch1][=Branch1][O][Ring2][Branch1][O]	True		LYTCVQQGCSNFJU-LKGYBJPKSA-N
train	CHEMBL3	CN1CCC[C@H]1c1cccnc1	InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1	SNICXCGAKADSCV-JTQLQIEISA-N	Small molecule	4.0	1984.0	1	0	1	0	0	1	162.24	1.85	2.0	0.0	16.13	1.0	1.0	12.0	0.63	0.0	CN1CCC[C@H]1c1cccnc1	[C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]	True		SNICXCGAKADSCV-JTQLQIEISA-N
train	CHEMBL6200	c1cncc([C@@H]2CCCN2)c1	InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1	MYKUKUCHPMASKF-VIFPVBQESA-N	Small molecule	1.0		0	0	1	0	0	0	148.21	1.51	2.0	1.0	24.92	1.0	1.0	11.0	0.65	0.0	c1cncc([C@@H]2CCCN2)c1	[C][=C][N][=C][C][Branch1][Branch2][C@@H1][C][C][C][N][Ring1][Branch1][=C][Ring1][O]	True		MYKUKUCHPMASKF-VIFPVBQESA-N
train	CHEMBL266886	CCC(C)(C)NC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1	InChI=1S/C31H43N3O10/c1-10-31(2,3)32-30(37)44-18-21-17-33(28(35)19-13-22(38-4)26(42-8)23(14-19)39-5)11-12-34(21)29(36)20-15-24(40-6)27(43-9)25(16-20)41-7/h13-16,21H,10-12,17-18H2,1-9H3,(H,32,37)	LKBCROIQZFFNCS-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	617.7	3.62	10.0	1.0	134.33	12.0	2.0	44.0	0.38	1.0	CCC(C)(C)NC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1	[C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N]	True		LKBCROIQZFFNCS-UHFFFAOYSA-N
train	CHEMBL269132	COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)NC(C)CC(C)C)C2)cc(OC)c1OC	InChI=1S/C32H45N3O10/c1-19(2)12-20(3)33-32(38)45-18-23-17-34(30(36)21-13-24(39-4)28(43-8)25(14-21)40-5)10-11-35(23)31(37)22-15-26(41-6)29(44-9)27(16-22)42-7/h13-16,19-20,23H,10-12,17-18H2,1-9H3,(H,33,38)	VJAMGEUEUBUVCW-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	631.72	3.87	10.0	1.0	134.33	13.0	2.0	45.0	0.35	1.0	COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)NC(C)CC(C)C)C2)cc(OC)c1OC	[C][O][C][=C][C][Branch2][Branch1][=N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring2][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][=Branch2][O][C]	True		VJAMGEUEUBUVCW-UHFFFAOYSA-N
train	CHEMBL269133	CCCC(C)NC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1	InChI=1S/C31H43N3O10/c1-9-10-19(2)32-31(37)44-18-22-17-33(29(35)20-13-23(38-3)27(42-7)24(14-20)39-4)11-12-34(22)30(36)21-15-25(40-5)28(43-8)26(16-21)41-6/h13-16,19,22H,9-12,17-18H2,1-8H3,(H,32,37)	SGVUFQYRNRMBDS-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	617.7	3.62	10.0	1.0	134.33	13.0	2.0	44.0	0.36	1.0	CCCC(C)NC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1	[C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][C][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N]	True		SGVUFQYRNRMBDS-UHFFFAOYSA-N
train	CHEMBL6346	O=C(C1CCCCN1)N1CCN(Cc2cccnc2)CC1	InChI=1S/C16H24N4O/c21-16(15-5-1-2-7-18-15)20-10-8-19(9-11-20)13-14-4-3-6-17-12-14/h3-4,6,12,15,18H,1-2,5,7-11,13H2	SHVTUGFWWFPRNZ-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	288.4	0.87	4.0	1.0	48.47	3.0	1.0	21.0	0.9	0.0	O=C(C1CCCCN1)N1CCN(Cc2cccnc2)CC1	[O][=C][Branch1][=Branch2][C][C][C][C][C][N][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N]	True		SHVTUGFWWFPRNZ-UHFFFAOYSA-N
train	CHEMBL414181	c1cncc(CN2CCN(C[C@@H]3CCCN3)CC2)c1	InChI=1S/C15H24N4/c1-3-14(11-16-5-1)12-18-7-9-19(10-8-18)13-15-4-2-6-17-15/h1,3,5,11,15,17H,2,4,6-10,12-13H2/t15-/m0/s1	QBFPSJCRZCHYJC-HNNXBMFYSA-N	Small molecule			0	-1	0	0	0	0	260.38	0.95	4.0	1.0	31.4	4.0	1.0	19.0	0.87	0.0	c1cncc(CN2CCN(C[C@@H]3CCCN3)CC2)c1	[C][=C][N][=C][C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring1]	True		QBFPSJCRZCHYJC-HNNXBMFYSA-N
train	CHEMBL6334	c1cc(CN2CCN(C[C@@H]3CCCN3)CC2)ccn1	InChI=1S/C15H24N4/c1-2-15(17-5-1)13-19-10-8-18(9-11-19)12-14-3-6-16-7-4-14/h3-4,6-7,15,17H,1-2,5,8-13H2/t15-/m0/s1	VPZLPAKJZIZIHZ-HNNXBMFYSA-N	Small molecule			0	-1	0	0	0	0	260.39	0.95	4.0	1.0	31.4	4.0	1.0	19.0	0.87	0.0	c1cc(CN2CCN(C[C@@H]3CCCN3)CC2)ccn1	[C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][Ring1][N][=C][C][=N][Ring2][Ring1][Ring1]	True		VPZLPAKJZIZIHZ-HNNXBMFYSA-N
train	CHEMBL263076	O=c1oc2c(O)c(O)ccc2c2cc(F)ccc12	InChI=1S/C13H7FO4/c14-6-1-2-8-9(5-6)7-3-4-10(15)11(16)12(7)18-13(8)17/h1-5,15-16H	DTDCPMLDXTXQEE-UHFFFAOYSA-N	Small molecule			0	-1	0	0	0	0	246.19	2.5	4.0	2.0	70.67	0.0	3.0	18.0	0.36	0.0	O=c1oc2c(O)c(O)ccc2c2cc(F)ccc12	[O][=C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][P][Ring1][#Branch1]	True		DTDCPMLDXTXQEE-UHFFFAOYSA-N