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9RU

9RU
Name:	[1-[4-[[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2,6-dimethyl-phenyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-bis(chloranyl)ruthenium
Formula:	C31 H41 Cl2 N5 O2 Ru S
SMILES:	Cc1cc(C)c(N2CC[N+](=C2[Ru](Cl)Cl)c3c(C)cc(CNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)cc3C)c(C)c1
InChi:	InChI=1S/C31H41N5O2S.2ClH.Ru/c1-19-12-20(2)29(21(3)13-19)35-10-11-36(18-35)30-22(4)14-24(15-23(30)5)16-32-27(37)9-7-6-8-26-28-25(17-39-26)33-31(38)34-28
Definition date:	2015-12-02
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	[1-[4-[[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]-2,6-dimethyl-phenyl]-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-bis(chloranyl)ruthenium

58G

58G
Name:	6-{[(1R,3S)-3-phenylcyclopentyl]amino}pyridine-3-carboxamide
Formula:	C17 H19 N3 O
SMILES:	c1ccc(cc1)C2CCC(C2)Nc3ccc(cn3)C(N)=O
InChi:	InChI=1S/C17H19N3O/c18-17(21)14-7-9-16(19-11-14)20-15-8-6-13(10-15)12-4-2-1-3-5-12/h1-5,7,9,11,13,15H,6,8,10H2,(H2,18,21)(H,19,20)/t13-,15+/m0/s1
Definition date:	2015-08-20
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	6-{[(1R,3S)-3-phenylcyclopentyl]amino}pyridine-3-carboxamide

5BS

5BS
Name:	4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide
Formula:	C17 H16 N6 O3 S2
SMILES:	c14c(cnc(n1)Nc2ccc(S(=O)(=O)N)cc2)N(C)C(=O)c3sccc3N4C
InChi:	InChI=1S/C17H16N6O3S2/c1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21)
Definition date:	2015-09-03
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide

6TS

6TS
Name:	[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate
Formula:	C31 H34 Cl N7 O3
SMILES:	CCC(=O)Nc1ccccc1Nc2nc(Nc3ccnc(c3)C#CCCNC(=O)O[CH]4CCCC=CCC4)ncc2Cl
InChi:	InChI=1S/C31H34ClN7O3/c1-2-28(40)37-26-15-8-9-16-27(26)38-29-25(32)21-35-30(39-29)36-23-17-19-33-22(20-23)12-10-11-18-34-31(41)42-24-13-6-4-3-5-7-14-24/h3-4,8-9,15-17,19-21,24H,2,5-7,11,13-14,18H2,1H3,(H,34,41)(H,37,40)(H2,33,35,36,38,39)/b4-3-/t24-/m0/s1
Definition date:	2016-06-22
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate

6U7

6U7
Name:	6,7-dimethoxy-~{N}-(2-methyl-4-phenoxy-phenyl)quinazolin-4-amine
Formula:	C23 H21 N3 O3
SMILES:	COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC
InChi:	InChI=1S/C23H21N3O3/c1-15-11-17(29-16-7-5-4-6-8-16)9-10-19(15)26-23-18-12-21(27-2)22(28-3)13-20(18)24-14-25-23/h4-14H,1-3H3,(H,24,25,26)
Definition date:	2016-06-27
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	6,7-dimethoxy-~{N}-(2-methyl-4-phenoxy-phenyl)quinazolin-4-amine

6U8

6U8
Name:	(2~{R})-2-(2-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile
Formula:	C25 H33 Br N2 O2
SMILES:	COc1ccc(CCN(C)CCC[C](C#N)(C(C)C)c2ccccc2Br)cc1OC
InChi:	InChI=1S/C25H33BrN2O2/c1-19(2)25(18-27,21-9-6-7-10-22(21)26)14-8-15-28(3)16-13-20-11-12-23(29-4)24(17-20)30-5/h6-7,9-12,17,19H,8,13-16H2,1-5H3/t25-/m1/s1
Definition date:	2016-06-27
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	(2~{R})-2-(2-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile

6VG

6VG
Name:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] ethanethioate
Formula:	C13 H25 N2 O8 P S
SMILES:	CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:	InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1
Definition date:	2016-07-05
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] ethanethioate

6X6

6X6
Name:	2,3-dimethoxybenzoic acid
Formula:	C9 H10 O4
SMILES:	COc1cccc(C(O)=O)c1OC
InChi:	InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)
Definition date:	2016-07-12
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	2,3-dimethoxybenzoic acid

6X7

6X7
Name:	2,4-dihydroxy-6-methyl Benzoic acid
Formula:	C8 H8 O4
SMILES:	Cc1cc(O)cc(O)c1C(O)=O
InChi:	InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)
Definition date:	2016-07-12
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	2-methyl-4,6-bis(oxidanyl)benzoic acid

6XW

6XW
Name:	5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one
Formula:	C25 H32 N6 O4 S
SMILES:	CC1=Cc2c(NC1=O)c(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)ncc2c5cncc(N)c5
InChi:	InChI=1S/C25H32N6O4S/c1-15-8-19-20(17-9-18(26)11-28-10-17)12-29-24(23(19)31-25(15)32)30-21-2-5-27-13-22(21)35-14-16-3-6-36(33,34)7-4-16/h8-12,16,21-22,27H,2-7,13-14,26H2,1H3,(H,29,30)(H,31,32)/t21-,22-/m1/s1
Definition date:	2016-07-18
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	5-(5-azanylpyridin-3-yl)-8-[[(3~{R},4~{R})-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1~{H}-1,7-naphthyridin-2-one

6XX

6XX
Name:	8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
Formula:	C28 H35 F2 N5 O3
SMILES:	CO[CH]1CNC[CH](OCC2CCC(F)(F)CC2)[CH]1Nc3ncc(c4cncc(C)c4)c5C=C(C)C(=O)Nc35
InChi:	InChI=1S/C28H35F2N5O3/c1-16-8-19(11-31-10-16)21-12-33-26(24-20(21)9-17(2)27(36)35-24)34-25-22(37-3)13-32-14-23(25)38-15-18-4-6-28(29,30)7-5-18/h8-12,18,22-23,25,32H,4-7,13-15H2,1-3H3,(H,33,34)(H,35,36)/t22-,23+,25+/m0/s1
Definition date:	2016-07-18
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	8-[[(3~{R},4~{R},5~{S})-3-[[4,4-bis(fluoranyl)cyclohexyl]methoxy]-5-methoxy-piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-1,7-naphthyridin-2-one

72M

72M
Name:	~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-[(4-methylphenyl)methyl]-2,3-bis(oxidanyl)benzamide
Formula:	C27 H28 N6 O6
SMILES:	Cc1ccc(Cc2cc(O)c(O)c(c2)C(=O)NCC=C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)cc1
InChi:	InChI=1S/C27H28N6O6/c1-14-4-6-15(7-5-14)9-16-10-17(21(35)18(34)11-16)26(38)29-8-2-3-19-22(36)23(37)27(39-19)33-13-32-20-24(28)30-12-31-25(20)33/h2-7,10-13,19,22-23,27,34-37H,8-9H2,1H3,(H,29,38)(H2,28,30,31)/b3-2+/t19-,22-,23-,27-/m1/s1
Definition date:	2016-08-17
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-[(4-methylphenyl)methyl]-2,3-bis(oxidanyl)benzamide

731

731
Name:	[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
Formula:	C19 H21 N5 O S
SMILES:	Cc1sc(c(C)n1)c2[nH]nc(c2)C(=O)N3CCN(CC3)c4ccccc4
InChi:	InChI=1S/C19H21N5OS/c1-13-18(26-14(2)20-13)16-12-17(22-21-16)19(25)24-10-8-23(9-11-24)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,21,22)
Definition date:	2016-08-18
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone

6EZ

6EZ
Name:	(3-exo)-N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)-8-oxabicyclo[3.2.1]octane-3-carboxamide
Formula:	C20 H21 F N2 O2
SMILES:	c1(F)ccc(cc1)c2cc(c(cc2)N)NC(C3CC4CCC(C3)O4)=O
InChi:	InChI=1S/C20H21FN2O2/c21-15-4-1-12(2-5-15)13-3-8-18(22)19(11-13)23-20(24)14-9-16-6-7-17(10-14)25-16/h1-5,8,11,14,16-17H,6-7,9-10,22H2,(H,23,24)/t14-,16-,17+
Definition date:	2016-03-25
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	(3-exo)-N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)-8-oxabicyclo[3.2.1]octane-3-carboxamide

6G9

6G9
Name:	2-[[2-[[4,5-bis(bromanyl)-1~{H}-pyrrol-2-yl]carbonylamino]-1,3-benzothiazol-6-yl]amino]-2-oxidanylidene-ethanoic acid
Formula:	C14 H8 Br2 N4 O4 S
SMILES:	OC(=O)C(=O)Nc1ccc2nc(NC(=O)c3[nH]c(Br)c(Br)c3)sc2c1
InChi:	InChI=1S/C14H8Br2N4O4S/c15-6-4-8(18-10(6)16)11(21)20-14-19-7-2-1-5(3-9(7)25-14)17-12(22)13(23)24/h1-4,18H,(H,17,22)(H,23,24)(H,19,20,21)
Definition date:	2016-05-23
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	2-[[2-[[4,5-bis(bromanyl)-1~{H}-pyrrol-2-yl]carbonylamino]-1,3-benzothiazol-6-yl]amino]-2-oxidanylidene-ethanoic acid

6KX

6KX
Name:	beta-cyclocitral
Formula:	C10 H16 O
SMILES:	CC1=C(C=O)C(C)(C)CCC1
InChi:	InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
Definition date:	2016-05-27
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	2,6,6-trimethylcyclohexene-1-carbaldehyde

6MV

6MV
Name:	4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
Formula:	C30 H23 F N4 O3
SMILES:	c6c5c1c(c(ccc1c2cccc(c2F)N4C(=O)c3c(cccc3)N=C4)C(N)=O)nc5cc(C(C)(C)O)c6
InChi:	InChI=1S/C30H23FN4O3/c1-30(2,38)16-10-11-19-23(14-16)34-27-21(28(32)36)13-12-17(25(19)27)18-7-5-9-24(26(18)31)35-15-33-22-8-4-3-6-20(22)29(35)37/h3-15,34,38H,1-2H3,(H2,32,36)
Definition date:	2016-05-09
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide

6TA

6TA
Name:	~{tert}-butyl (2~{S})-2-[(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylcarbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
Formula:	C21 H30 N4 O3
SMILES:	CC(C)(C)OC(=O)N1CCC2(CC1)C[CH]2CNC(=O)N3Cc4ccncc4C3
InChi:	InChI=1S/C21H30N4O3/c1-20(2,3)28-19(27)24-8-5-21(6-9-24)10-17(21)12-23-18(26)25-13-15-4-7-22-11-16(15)14-25/h4,7,11,17H,5-6,8-10,12-14H2,1-3H3,(H,23,26)/t17-/m1/s1
Definition date:	2016-06-20
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	~{tert}-butyl (2~{S})-2-[(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylcarbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate

5UK

5UK
Name:	2-IMINO,3-CARBOXY,5-OXO,6-HYDROXY HEXANOIC ACID
Formula:	C7 H9 N O6
SMILES:	OC(C(=N)C(C(O)=O)CC(CO)=O)=O
InChi:	InChI=1S/C7H9NO6/c8-5(7(13)14)4(6(11)12)1-3(10)2-9/h4,8-9H,1-2H2,(H,11,12)(H,13,14)/b8-5+/t4-/m0/s1
Definition date:	2015-12-03
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	(2S,3E)-2-(3-hydroxy-2-oxopropyl)-3-iminobutanedioic acid

G43

G43
Name:	[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate
Formula:	C29 H39 Cl N2 O9 S
SMILES:	COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccc(OC)c(Cl)c2)NC(=O)O[CH]3CO[CH]4OCC[CH]34
InChi:	InChI=1S/C29H39ClN2O9S/c1-18(2)15-32(42(35,36)21-8-6-20(37-3)7-9-21)16-25(33)24(14-19-5-10-26(38-4)23(30)13-19)31-29(34)41-27-17-40-28-22(27)11-12-39-28/h5-10,13,18,22,24-25,27-28,33H,11-12,14-17H2,1-4H3,(H,31,34)/t22-,24-,25+,27-,28+/m0/s1
Definition date:	2016-06-03
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate

GK0

GK0
Name:	3,4,5-tris(oxidanyl)-~{N}-[(~{E})-[3,4,5-tris(oxidanyl)phenyl]methylideneamino]benzamide
Formula:	C14 H12 N2 O7
SMILES:	Oc1cc(C=NNC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O
InChi:	InChI=1S/C14H12N2O7/c17-8-1-6(2-9(18)12(8)21)5-15-16-14(23)7-3-10(19)13(22)11(20)4-7/h1-5,17-22H,(H,16,23)/b15-5+
Definition date:	2015-11-17
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	3,4,5-tris(oxidanyl)-~{N}-[(~{E})-[3,4,5-tris(oxidanyl)phenyl]methylideneamino]benzamide

NPO

NPO
Name:	P-NITROPHENOL
Formula:	C6 H5 N O3
SMILES:	O=[N+]([O-])c1ccc(O)cc1
InChi:	InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
Definition date:	1999-07-08
Last modified:	2016-08-23
Identifier:	4-nitrophenol

XI1

XI1
Name:	N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
Formula:	C14 H14 Cl F3 N2 O3 S
SMILES:	FC(F)(F)[S](=O)(=O)N[CH]1CC[CH](CC1)Oc2ccc(C#N)c(Cl)c2
InChi:	InChI=1S/C14H14ClF3N2O3S/c15-13-7-12(4-1-9(13)8-19)23-11-5-2-10(3-6-11)20-24(21,22)14(16,17)18/h1,4,7,10-11,20H,2-3,5-6H2/t10-,11-
Definition date:	2015-06-18
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide

L50

L50
Name:	[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-methylphenyl)pentyl]phosphonic acid
Formula:	C15 H24 N O5 P
SMILES:	O=P(O)(O)CC(CC(=O)N(C)O)CCCc1ccc(cc1)C
InChi:	InChI=1S/C15H24NO5P/c1-12-6-8-13(9-7-12)4-3-5-14(11-22(19,20)21)10-15(17)16(2)18/h6-9,14,18H,3-5,10-11H2,1-2H3,(H2,19,20,21)/t14-/m1/s1
Definition date:	2016-04-29
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-methylphenyl)pentyl]phosphonic acid

L54

L54
Name:	{(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-[4-(trifluoromethyl)phenyl]pentyl}phosphonic acid
Formula:	C15 H21 F3 N O5 P
SMILES:	O=C(CC(CP(O)(O)=O)CCCc1ccc(cc1)C(F)(F)F)N(O)C
InChi:	InChI=1S/C15H21F3NO5P/c1-19(21)14(20)9-12(10-25(22,23)24)4-2-3-11-5-7-13(8-6-11)15(16,17)18/h5-8,12,21H,2-4,9-10H2,1H3,(H2,22,23,24)/t12-/m1/s1
Definition date:	2016-04-30
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	{(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-[4-(trifluoromethyl)phenyl]pentyl}phosphonic acid

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