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68N

68N
Name:	[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
Formula:	C10 H13 N O
SMILES:	c1c2c(ccc1)C(NCC2)CO
InChi:	InChI=1S/C10H13NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,10-12H,5-7H2/t10-/m1/s1
Definition date:	2016-02-17
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol

6BK

6BK
Name:	2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one
Formula:	C15 H10 O5
SMILES:	Oc1cc(ccc1O)C2=CC(=O)c3c(O2)cccc3O
InChi:	InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H
Definition date:	2016-03-02
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one

6BL

6BL
Name:	1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one
Formula:	C11 H8 N2 O2
SMILES:	Cc3c2c1c(cccc1)C(=O)Oc2nn3
InChi:	InChI=1S/C11H8N2O2/c1-6-9-7-4-2-3-5-8(7)11(14)15-10(9)13-12-6/h2-5H,1H3,(H,12,13)
Definition date:	2016-03-02
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one

6BT

6BT
Name:	[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
Formula:	C10 H13 N O
SMILES:	C1CNC(CO)c2c1cccc2
InChi:	InChI=1S/C10H13NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,10-12H,5-7H2/t10-/m0/s1
Definition date:	2016-03-03
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol

6BU

6BU
Name:	N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
Formula:	C20 H20 N4 O3 S
SMILES:	c3(ccc2c(NC(C1CC1)=O)nnc2c3)c5cccc(NS(=O)(=O)C4CC4)c5
InChi:	InChI=1S/C20H20N4O3S/c25-20(12-4-5-12)21-19-17-9-6-14(11-18(17)22-23-19)13-2-1-3-15(10-13)24-28(26,27)16-7-8-16/h1-3,6,9-12,16,24H,4-5,7-8H2,(H2,21,22,23,25)
Definition date:	2016-03-04
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide

6DT

6DT
Name:	N-(4-((5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy)phenyl)-1H-benzimidazol-2-amine
Formula:	C20 H16 N6 O
SMILES:	Cn1ccc2ncnc(Oc3ccc(Nc4[nH]c5ccccc5n4)cc3)c12
InChi:	InChI=1S/C20H16N6O/c1-26-11-10-17-18(26)19(22-12-21-17)27-14-8-6-13(7-9-14)23-20-24-15-4-2-3-5-16(15)25-20/h2-12H,1H3,(H2,23,24,25)
Definition date:	2016-04-11
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	~{N}-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1~{H}-benzimidazol-2-amine

6DV

6DV
Name:	N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Formula:	C20 H21 F2 N9 O
SMILES:	C4N(CCN(CCNc3nc(N)n1c(nc(n1)c2ccco2)n3)C4)c5ccc(cc5F)F
InChi:	InChI=1S/C20H21F2N9O/c21-13-3-4-15(14(22)12-13)30-9-7-29(8-10-30)6-5-24-19-26-18(23)31-20(27-19)25-17(28-31)16-2-1-11-32-16/h1-4,11-12H,5-10H2,(H3,23,24,25,26,27,28)
Definition date:	2016-03-18
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

6DW

6DW
Name:	1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
Formula:	C28 H27 N7 O2
SMILES:	O=C1C(=CN(CC2CC2)N=C1c3ccnn3c4ccccc4)OCCN5CCn6c7ccccc7nc56
InChi:	InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
Definition date:	2016-04-11
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	1-(cyclopropylmethyl)-5-[2-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)ethoxy]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

6DX

6DX
Name:	2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Formula:	C21 H25 N9 O
SMILES:	C2N(CCN(c1ccccc1)C2)CCCNc5nc(N)n3c(nc(n3)c4ccco4)n5
InChi:	InChI=1S/C21H25N9O/c22-19-25-20(26-21-24-18(27-30(19)21)17-8-4-15-31-17)23-9-5-10-28-11-13-29(14-12-28)16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2,(H3,22,23,24,25,26,27)
Definition date:	2016-03-18
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

6DY

6DY
Name:	2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Formula:	C21 H24 N8 O
SMILES:	C1CN(CCC1c2ccccc2)CCNc5nc(N)n3c(nc(n3)c4ccco4)n5
InChi:	InChI=1S/C21H24N8O/c22-19-25-20(26-21-24-18(27-29(19)21)17-7-4-14-30-17)23-10-13-28-11-8-16(9-12-28)15-5-2-1-3-6-15/h1-7,14,16H,8-13H2,(H3,22,23,24,25,26,27)
Definition date:	2016-03-18
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

6DZ

6DZ
Name:	2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Formula:	C15 H21 N9 O
SMILES:	n1c(nn3c1nc(NCCN2CCN(C)CC2)nc3N)c4ccco4
InChi:	InChI=1S/C15H21N9O/c1-22-6-8-23(9-7-22)5-4-17-14-19-13(16)24-15(20-14)18-12(21-24)11-3-2-10-25-11/h2-3,10H,4-9H2,1H3,(H3,16,17,18,19,20,21)
Definition date:	2016-03-18
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

6K9

6K9
Name:	(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name)
Formula:	C40 H59 N O11
SMILES:	C31C9OC2C1OC5(C2)OC9C4C(O3)CCC(O4)CC(CC8C(CC7C(/C(CC(CCC6C(CC(CC5)O6)=C)O7)C)=C)OC(C8OC)CC(CN)O)=O
InChi:	InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1
Definition date:	2016-04-21
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name)

6KE

6KE
Name:	(2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
Formula:	C20 H16 Cl N5 O4 S2
SMILES:	c1(S(=O)(=O)N)ccc(cc1)NC(=O)C(SC=2NC(=O)C(=C(N=2)c3ccc(cc3)Cl)C#N)C
InChi:	InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)/t11-/m0/s1
Definition date:	2016-04-22
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	(2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide

6S1

6S1
Name:	3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
Formula:	C27 H24 N6
SMILES:	Nc1ncccc1c2nc3ccc(nc3n2c4ccc(cc4)C5(N)CCC5)c6ccccc6
InChi:	InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)
Definition date:	2016-06-09
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

5VN

5VN
Name:	Caulophyllogenin
Formula:	C30 H48 O5
SMILES:	CC1(C)CC[C]2([CH](O)C[C]3(C)C(=CC[CH]4[C]5(C)CC[CH](O)[C](C)(CO)[CH]5CC[C]34C)[CH]2C1)C(O)=O
InChi:	InChI=1S/C30H48O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
Definition date:	2015-12-09
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	(4~{a}~{R},5~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{S},12~{a}~{R},14~{b}~{S})-9-(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-5,10-bis(oxidanyl)-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid

65V

65V
Name:	3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid
Formula:	C24 H15 F N4 O4
SMILES:	c5(n4cc(c1nc2c(cc1)c(ccc2)Oc3cc(ccc3)C(=O)O)nn4)cc(c(cc5)O)F
InChi:	InChI=1S/C24H15FN4O4/c25-18-12-15(7-10-22(18)30)29-13-21(27-28-29)20-9-8-17-19(26-20)5-2-6-23(17)33-16-4-1-3-14(11-16)24(31)32/h1-13,30H,(H,31,32)
Definition date:	2016-02-01
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid

4WN

4WN
Name:	2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:	C15 H20 N4
SMILES:	C2Cc1cccc(c1CN2CCc3nccn3C)N
InChi:	InChI=1S/C15H20N4/c1-18-10-7-17-15(18)6-9-19-8-5-12-3-2-4-14(16)13(12)11-19/h2-4,7,10H,5-6,8-9,11,16H2,1H3
Definition date:	2015-06-12
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-8-amine

4WO

4WO
Name:	methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate
Formula:	C13 H18 N2 O2
SMILES:	C1N(Cc2c(C1)cccc2N)CCC(OC)=O
InChi:	InChI=1S/C13H18N2O2/c1-17-13(16)6-8-15-7-5-10-3-2-4-12(14)11(10)9-15/h2-4H,5-9,14H2,1H3
Definition date:	2015-06-12
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate

4WP

4WP
Name:	methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate
Formula:	C13 H17 N O2
SMILES:	C1N(Cc2c(C1)cccc2)CCC(=O)OC
InChi:	InChI=1S/C13H17NO2/c1-16-13(15)7-9-14-8-6-11-4-2-3-5-12(11)10-14/h2-5H,6-10H2,1H3
Definition date:	2015-06-12
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate

4WT

4WT
Name:	4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
Formula:	C11 H15 N
SMILES:	C2NCc1ccccc1C2(C)C
InChi:	InChI=1S/C11H15N/c1-11(2)8-12-7-9-5-3-4-6-10(9)11/h3-6,12H,7-8H2,1-2H3
Definition date:	2015-06-15
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline

4WU

4WU
Name:	1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:	C9 H12 N2
SMILES:	C1CNCc2c1cccc2N
InChi:	InChI=1S/C9H12N2/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-3,11H,4-6,10H2
Definition date:	2015-06-15
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	1,2,3,4-tetrahydroisoquinolin-8-amine

4X1

4X1
Name:	3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine
Formula:	C12 H18 N2
SMILES:	C1N(Cc2c(C1)cccc2)CCCN
InChi:	InChI=1S/C12H18N2/c13-7-3-8-14-9-6-11-4-1-2-5-12(11)10-14/h1-2,4-5H,3,6-10,13H2
Definition date:	2015-06-16
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-amine

4X3

4X3
Name:	2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
Formula:	C11 H16 N2
SMILES:	C1N(Cc2c(C1)c(N)ccc2)CC
InChi:	InChI=1S/C11H16N2/c1-2-13-7-6-10-9(8-13)4-3-5-11(10)12/h3-5H,2,6-8,12H2,1H3
Definition date:	2015-06-16
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine

4X6

4X6
Name:	2-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine
Formula:	C10 H14 N2
SMILES:	C1N(Cc2c(C1)c(N)ccc2)C
InChi:	InChI=1S/C10H14N2/c1-12-6-5-9-8(7-12)3-2-4-10(9)11/h2-4H,5-7,11H2,1H3
Definition date:	2015-06-16
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	2-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine

4X8

4X8
Name:	2-[(4-amino-3-methylpyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
Formula:	C16 H20 N4
SMILES:	C1N(Cc2c(C1)cccc2N)Cc3c(c(ccn3)N)C
InChi:	InChI=1S/C16H20N4/c1-11-14(17)5-7-19-16(11)10-20-8-6-12-3-2-4-15(18)13(12)9-20/h2-5,7H,6,8-10,18H2,1H3,(H2,17,19)
Definition date:	2015-06-16
Last modified:	2016-06-24
Release date:	2016-06-29
Identifier:	2-[(4-amino-3-methylpyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine

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