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9JG

9JG
Name:	prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate
Formula:	C22 H21 N5 O3
SMILES:	CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)c3ccncc3
InChi:	InChI=1S/C22H21N5O3/c1-3-11-30-22(29)26-13-16-5-6-17(15-7-9-23-10-8-15)18-12-20(25-14-19(16)18)27-21(28)24-4-2/h1,5-10,12,14H,4,11,13H2,2H3,(H,26,29)(H2,24,25,27,28)
Definition date:	2016-12-12
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate

9CG

9CG
Name:	1H,3H-naphtho[1,8-cd]pyran-1-one
Formula:	C12 H8 O2
SMILES:	c1ccc3C(=O)OCc2c3c1ccc2
InChi:	InChI=1S/C12H8O2/c13-12-10-6-2-4-8-3-1-5-9(7-14-12)11(8)10/h1-6H,7H2
Definition date:	2017-04-19
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	1H,3H-naphtho[1,8-cd]pyran-1-one

69Y

69Y
Name:	4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one
Formula:	C17 H19 F3 N2 O2
SMILES:	C2(=NOC1(CCN(C(=O)CCC(F)(F)F)CC1)C2)c3ccccc3
InChi:	InChI=1S/C17H19F3N2O2/c18-17(19,20)7-6-15(23)22-10-8-16(9-11-22)12-14(21-24-16)13-4-2-1-3-5-13/h1-5H,6-12H2
Definition date:	2016-02-23
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one

6QV

6QV
Name:	(4-nitrophenoxy)-phenyl-phosphinic acid
Formula:	C12 H10 N O5 P
SMILES:	O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2
InChi:	InChI=1S/C12H10NO5P/c14-13(15)10-6-8-11(9-7-10)18-19(16,17)12-4-2-1-3-5-12/h1-9H,(H,16,17)
Definition date:	2016-05-26
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	(4-nitrophenoxy)-phenyl-phosphinic acid

77T

77T
Name:	2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile
Formula:	C14 H17 F N2 O
SMILES:	C1CC(C)(C(C)N1c2c(c(c(cc2)C#N)F)C)O
InChi:	InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1
Definition date:	2016-09-08
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile

77U

77U
Name:	2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
Formula:	C13 H15 Cl N2 O
SMILES:	C1(O)C(C)N(CC1)c2c(c(c(cc2)C#N)Cl)C
InChi:	InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1
Definition date:	2016-09-08
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile

7BE

7BE
Name:	(2~{R})-6,6,9,9-tetramethylspiro[3,4,7,8-tetrahydrobenzo[g]chromene-2,2'-3,4-dihydrochromene]-6'-carboxylic acid
Formula:	C26 H30 O4
SMILES:	CC1(C)CCC(C)(C)c2cc3O[C]4(CCc5cc(ccc5O4)C(O)=O)CCc3cc12
InChi:	InChI=1S/C26H30O4/c1-24(2)11-12-25(3,4)20-15-22-17(14-19(20)24)8-10-26(30-22)9-7-16-13-18(23(27)28)5-6-21(16)29-26/h5-6,13-15H,7-12H2,1-4H3,(H,27,28)/t26-/m0/s1
Definition date:	2016-09-28
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	(2~{R})-6,6,9,9-tetramethylspiro[3,4,7,8-tetrahydrobenzo[g]chromene-2,2'-3,4-dihydrochromene]-6'-carboxylic acid

7CZ

7CZ
Name:	2-hydroxycyclohepta-2,4,6-triene-1-thione
Formula:	C7 H6 O S
SMILES:	S=C1C=CC=CC=C1O
InChi:	InChI=1S/C7H6OS/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)
Definition date:	2016-10-06
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	2-hydroxycyclohepta-2,4,6-triene-1-thione

7GQ

7GQ
Name:	N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide
Formula:	C22 H20 Cl2 N8 O2
SMILES:	Clc2c1c(N)noc1c(nc2)N3CC4C(C3CC4)NC(c5ccc(cc5Cl)n6nc(nc6)C)=O
InChi:	InChI=1S/C22H20Cl2N8O2/c1-10-27-9-32(29-10)12-3-4-13(14(23)6-12)22(33)28-18-11-2-5-16(18)31(8-11)21-19-17(15(24)7-26-21)20(25)30-34-19/h3-4,6-7,9,11,16,18H,2,5,8H2,1H3,(H2,25,30)(H,28,33)/t11-,16-,18+/m0/s1
Definition date:	2016-10-21
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide

7K9

7K9
Name:	N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)
Formula:	C38 H42 N4 O12
SMILES:	C(N(C(c1cccc(c1O)O)=O)CCCCN(C(c2cccc(c2O)O)=O)CCCNC(c3cccc(c3O)O)=O)CCNC(c4cccc(O)c4O)=O
InChi:	InChI=1S/C38H42N4O12/c43-27-13-3-9-23(31(27)47)35(51)39-17-7-21-41(37(53)25-11-5-15-29(45)33(25)49)19-1-2-20-42(38(54)26-12-6-16-30(46)34(26)50)22-8-18-40-36(52)24-10-4-14-28(44)32(24)48/h3-6,9-16,43-50H,1-2,7-8,17-22H2,(H,39,51)(H,40,52)
Definition date:	2016-11-04
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)

8HM

8HM
Name:	6-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
Formula:	C24 H27 N5 O3 S
SMILES:	N2(c4c(c1ncnn1C2=O)c3CCN(Cc3s4)CC5CCOCC5)Cc6ccc(cc6)OC
InChi:	InChI=1S/C24H27N5O3S/c1-31-18-4-2-16(3-5-18)13-28-23-21(22-25-15-26-29(22)24(28)30)19-6-9-27(14-20(19)33-23)12-17-7-10-32-11-8-17/h2-5,15,17H,6-14H2,1H3
Definition date:	2017-02-07
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	6-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one

8HP

8HP
Name:	6-[(4-chlorophenyl)methyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
Formula:	C18 H15 Cl N4 O S
SMILES:	c5c(CN3C(n4c(c2c1CCCCc1sc23)ncn4)=O)ccc(c5)Cl
InChi:	InChI=1S/C18H15ClN4OS/c19-12-7-5-11(6-8-12)9-22-17-15(13-3-1-2-4-14(13)25-17)16-20-10-21-23(16)18(22)24/h5-8,10H,1-4,9H2
Definition date:	2017-02-07
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	6-[(4-chlorophenyl)methyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one

O54

O54
Name:	1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
Formula:	C19 H20 N4 O
SMILES:	CCNC(=O)Nc1cc2c(cn1)c(C)ccc2c3ccnc(C)c3
InChi:	InChI=1S/C19H20N4O/c1-4-20-19(24)23-18-10-16-15(14-7-8-21-13(3)9-14)6-5-12(2)17(16)11-22-18/h5-11H,4H2,1-3H3,(H2,20,22,23,24)
Definition date:	2016-12-12
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea

8Q7

8Q7
Name:	9-[(1S)-2,2-difluorocyclopropane-1-carbonyl]-6-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
Formula:	C22 H19 F2 N5 O3 S
SMILES:	N3(Cc1ccc(OC)cc1)c5c(c2ncnn2C3=O)c4CCN(Cc4s5)C(C6C(C6)(F)F)=O
InChi:	InChI=1S/C22H19F2N5O3S/c1-32-13-4-2-12(3-5-13)9-28-20-17(18-25-11-26-29(18)21(28)31)14-6-7-27(10-16(14)33-20)19(30)15-8-22(15,23)24/h2-5,11,15H,6-10H2,1H3/t15-/m0/s1
Definition date:	2017-02-28
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	9-[(1S)-2,2-difluorocyclopropane-1-carbonyl]-6-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one

8R7

8R7
Name:	2-cyclopentyl-4-(7-methoxyquinolin-4-yl)benzoic acid
Formula:	C22 H21 N O3
SMILES:	c2cc(c(C1CCCC1)cc2c3ccnc4cc(OC)ccc34)C(O)=O
InChi:	InChI=1S/C22H21NO3/c1-26-16-7-9-18-17(10-11-23-21(18)13-16)15-6-8-19(22(24)25)20(12-15)14-4-2-3-5-14/h6-14H,2-5H2,1H3,(H,24,25)
Definition date:	2017-03-03
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	2-cyclopentyl-4-(7-methoxyquinolin-4-yl)benzoic acid

8XW

8XW
Name:	[(2~{R})-1-ethanoylsulfanyl-6-phenyl-hexan-2-yl]phosphonic acid
Formula:	C14 H21 O4 P S
SMILES:	CC(=O)SC[CH](CCCCc1ccccc1)[P](O)(O)=O
InChi:	InChI=1S/C14H21O4PS/c1-12(15)20-11-14(19(16,17)18)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H2,16,17,18)/t14-/m1/s1
Definition date:	2017-03-22
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	[(2~{R})-1-ethanoylsulfanyl-6-phenyl-hexan-2-yl]phosphonic acid

8XZ

8XZ
Name:	[(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid
Formula:	C13 H19 O4 P S
SMILES:	CC(=O)SC[CH](CCCc1ccccc1)[P](O)(O)=O
InChi:	InChI=1S/C13H19O4PS/c1-11(14)19-10-13(18(15,16)17)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H2,15,16,17)/t13-/m1/s1
Definition date:	2017-03-22
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	[(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid

8YP

8YP
Name:	decanal
Formula:	C10 H20 O
SMILES:	CCCCCCCCCC=O
InChi:	InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
Definition date:	2017-03-21
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	decanal

128

128
Name:	SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE
Formula:	C16 H17 N8 O19 P3
SMILES:	P(=O)(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(C2C1OC3(O2)C(=C/C(C=C3[N+](=O)[O-])=[N+](/O)[O-])[N+](=O)[O-])n4cnc5c(N)ncnc45
InChi:	InChI=1S/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H,25,26)(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t7-,11-,12-,15-/m1/s1
Definition date:	2001-02-28
Last modified:	2017-04-18
Identifier:	2',3'-O-{(1R)-4-[hydroxy(oxo)-lambda~5~-azanylidene]-2,6-dinitrocyclohexa-2,5-diene-1,1-diyl}adenosine 5'-(tetrahydrogen triphosphate)

FYK

FYK
Name:	3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
Formula:	C13 H12 Cl N O5
SMILES:	OC(=O)CCN1C(=O)Oc2cc(OC3CC3)c(Cl)cc12
InChi:	InChI=1S/C13H12ClNO5/c14-8-5-9-11(6-10(8)19-7-1-2-7)20-13(18)15(9)4-3-12(16)17/h5-7H,1-4H2,(H,16,17)
Definition date:	2017-01-31
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	3-(5-chloranyl-6-cyclopropyloxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid

GF0

GF0
Name:	2'-deoxy-2'-fluoroguanosine
Formula:	C10 H12 F N5 O4
SMILES:	NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3F
InChi:	InChI=1S/C10H12FN5O4/c11-4-6(18)3(1-17)20-9(4)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17-18H,1H2,(H3,12,14,15,19)/t3-,4-,6-,9-/m1/s1
Definition date:	2016-11-14
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	2-azanyl-9-[(2~{R},3~{R},4~{R},5~{R})-3-fluoranyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-1~{H}-purin-6-one

UC9

UC9
Name:	4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}benzoic acid
Formula:	C24 H22 N4 O4
SMILES:	c4(CC)c(C#CC(c2cc1OCOc1c(c2)c3ccc(cc3)C(=O)O)C)c(nc(n4)N)N
InChi:	InChI=1S/C24H22N4O4/c1-3-19-17(22(25)28-24(26)27-19)9-4-13(2)16-10-18(21-20(11-16)31-12-32-21)14-5-7-15(8-6-14)23(29)30/h5-8,10-11,13H,3,12H2,1-2H3,(H,29,30)(H4,25,26,27,28)/t13-/m1/s1
Definition date:	2016-04-20
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}benzoic acid

6HH

6HH
Name:	1-{4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenyl}cyclopentane-1-carboxylic acid
Formula:	C23 H21 Cl N2 O2
SMILES:	c4c(C1(CCCC1)C(=O)O)ccc(c2cc(c(N)nc2)c3ccc(cc3)Cl)c4
InChi:	InChI=1S/C23H21ClN2O2/c24-19-9-5-16(6-10-19)20-13-17(14-26-21(20)25)15-3-7-18(8-4-15)23(22(27)28)11-1-2-12-23/h3-10,13-14H,1-2,11-12H2,(H2,25,26)(H,27,28)
Definition date:	2016-04-11
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	1-{4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenyl}cyclopentane-1-carboxylic acid

6J7

6J7
Name:	2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one
Formula:	C10 H11 Br N5 O7 P
SMILES:	Brc2nc1C(=O)NC(=Nc1n2C3C(O)C4C(O3)COP(O4)(=O)O)N
InChi:	InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1
Definition date:	2016-04-13
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one

6Z6

6Z6
Name:	2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile
Formula:	C27 H22 N2 O3
SMILES:	COc1ccc(cc1)[CH]2C(=C(N)OC3=C2C(=O)C[CH](C3)c4cccc5ccccc45)C#N
InChi:	InChI=1S/C27H22N2O3/c1-31-19-11-9-17(10-12-19)25-22(15-28)27(29)32-24-14-18(13-23(30)26(24)25)21-8-4-6-16-5-2-3-7-20(16)21/h2-12,18,25H,13-14,29H2,1H3/t18-,25?/m1/s1
Definition date:	2016-07-28
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	(7~{S})-2-azanyl-4-(4-methoxyphenyl)-7-naphthalen-1-yl-5-oxidanylidene-4,6,7,8-tetrahydrochromene-3-carbonitrile

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