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GRQ

GRQ
Name:	Geranaldehyde
Formula:	C10 H16 O
SMILES:	CC(C)=CCCC(C)=CC=O
InChi:	InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
Definition date:	2016-12-09
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(2~{E})-3,7-dimethylocta-2,6-dienal

K5A

K5A
Name:	4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide
Formula:	C27 H28 N6 O3 S2
SMILES:	Cc1c(c(cc(c1)C#N)C)Oc3c2c(ccs2)nc(n3)NC4CCN(CC4)Cc5ccc(cc5)S(N)(=O)=O
InChi:	InChI=1S/C27H28N6O3S2/c1-17-13-20(15-28)14-18(2)24(17)36-26-25-23(9-12-37-25)31-27(32-26)30-21-7-10-33(11-8-21)16-19-3-5-22(6-4-19)38(29,34)35/h3-6,9,12-14,21H,7-8,10-11,16H2,1-2H3,(H2,29,34,35)(H,30,31,32)
Definition date:	2018-01-03
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide

K5C

K5C
Name:	4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide
Formula:	C29 H30 N6 O3 S2
SMILES:	Cc1cc(C=CC#N)cc(C)c1Oc3c2c(ccs2)nc(n3)NC5CCN(Cc4ccc(cc4)S(N)(=O)=O)CC5
InChi:	InChI=1S/C29H30N6O3S2/c1-19-16-22(4-3-12-30)17-20(2)26(19)38-28-27-25(11-15-39-27)33-29(34-28)32-23-9-13-35(14-10-23)18-21-5-7-24(8-6-21)40(31,36)37/h3-8,11,15-17,23H,9-10,13-14,18H2,1-2H3,(H2,31,36,37)(H,32,33,34)/b4-3+
Definition date:	2018-01-03
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide

H5J

H5J
Name:	5-nitro-1,2-benzoxazole
Formula:	C7 H4 N2 O3
SMILES:	O=N(c2cc1cnoc1cc2)=O
InChi:	InChI=1S/C7H4N2O3/c10-9(11)6-1-2-7-5(3-6)4-8-12-7/h1-4H
Definition date:	2018-06-11
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	5-nitro-1,2-benzoxazole

7KM

7KM
Name:	4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
Formula:	C20 H17 F N2 O3 S
SMILES:	c3c(c2cc(C(=O)NNS(c1ccccc1)(=O)=O)c(c(C)c2)F)cccc3
InChi:	InChI=1S/C20H17FN2O3S/c1-14-12-16(15-8-4-2-5-9-15)13-18(19(14)21)20(24)22-23-27(25,26)17-10-6-3-7-11-17/h2-13,23H,1H3,(H,22,24)
Definition date:	2016-11-04
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide

7L1

7L1
Name:	S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate
Formula:	C23 H38 N7 O17 P3 S
SMILES:	C(COP(OP(OCC1C(O)C(C(O1)n2cnc3c2ncnc3N)OP(O)(O)=O)(O)=O)(O)=O)(C)(C)C(C(=O)NCCC(NCCSC(C)=O)=O)O
InChi:	InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-16(33)17(46-48(36,37)38)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
Definition date:	2016-11-07
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate

9RT

9RT
Name:	4-(aminomethyl)-~{N}-(pyridin-2-ylmethyl)benzenesulfonamide
Formula:	C13 H15 N3 O2 S
SMILES:	NCc1ccc(cc1)[S](=O)(=O)NCc2ccccn2
InChi:	InChI=1S/C13H15N3O2S/c14-9-11-4-6-13(7-5-11)19(17,18)16-10-12-3-1-2-8-15-12/h1-8,16H,9-10,14H2
Definition date:	2017-07-05
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	4-(aminomethyl)-~{N}-(pyridin-2-ylmethyl)benzenesulfonamide

8V0

8V0
Name:	(2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid
Formula:	C9 H14 N4 O3
SMILES:	NCCC(=O)N[CH](Cc1c[nH]cn1)C(O)=O
InChi:	InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
Definition date:	2017-09-28
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid

8V3

8V3
Name:	(2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
Formula:	C10 H16 N4 O3
SMILES:	Cn1cncc1C[CH](NC(=O)CCN)C(O)=O
InChi:	InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
Definition date:	2017-09-28
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid

C87

C87
Name:	Momelotinib
Formula:	C23 H22 N6 O2
SMILES:	O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
InChi:	InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
Definition date:	2009-05-18
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	~{N}-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]benzamide

6JC

6JC
Name:	5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
Formula:	C12 H11 N3 O
SMILES:	c1(cc2ccnc2nc1)c3c(noc3C)C
InChi:	InChI=1S/C12H11N3O/c1-7-11(8(2)16-15-7)10-5-9-3-4-13-12(9)14-6-10/h3-6H,1-2H3,(H,13,14)
Definition date:	2016-04-14
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

6JE

6JE
Name:	2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide
Formula:	C25 H22 Cl N5 O2 S
SMILES:	Cc4nnc5C(CC(=O)Nc1ccc(O)cc1)N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n45
InChi:	InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1
Definition date:	2016-04-14
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide

6JF

6JF
Name:	4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(pyridin-2-yl)ethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl}benzoic acid
Formula:	C26 H22 N4 O3
SMILES:	c1(C)onc(C)c1c5cnc3c(n(C(c2ccccn2)C)cc3c4ccc(cc4)C(O)=O)c5
InChi:	InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1
Definition date:	2016-04-14
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(pyridin-2-yl)ethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl}benzoic acid

CFJ

CFJ
Name:	(3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide
Formula:	C25 H26 Cl N5 O4
SMILES:	N1(C(N(C(c3c1ccc(NC(=O)CC(C)CC(=O)Nc2cc(c(cc2)C#N)Cl)c3)=O)CC)=O)CC
InChi:	InChI=1S/C25H26ClN5O4/c1-4-30-21-9-8-17(12-19(21)24(34)31(5-2)25(30)35)28-22(32)10-15(3)11-23(33)29-18-7-6-16(14-27)20(26)13-18/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,28,32)(H,29,33)/t15-/m0/s1
Definition date:	2017-09-21
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide

CQM

CQM
Name:	Citramalyl-CoA
Formula:	C26 H42 N7 O20 P3 S
SMILES:	C(C(SCCNC(CCNC(C(C(COP(OP(=O)(O)OCC1OC(C(C1OP(O)(O)=O)O)n2cnc3c2ncnc3N)(O)=O)(C)C)O)=O)=O)=O)C(C(O)=O)(C)O
InChi:	InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26+/m1/s1
Definition date:	2017-09-29
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(3R,5R,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)

8KO

8KO
Name:	(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]amino]-4-methyl-N-oxidanyl-pentanamide
Formula:	C16 H25 N3 O4
SMILES:	CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccccc1)C(=O)NO
InChi:	InChI=1S/C16H25N3O4/c1-10(2)8-13(15(21)19-23)18-16(22)14(20)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,20,23H,8-9,17H2,1-2H3,(H,18,22)(H,19,21)/t12-,13+,14+/m1/s1
Definition date:	2017-07-26
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]amino]-4-methyl-~{N}-oxidanyl-pentanamide

8KR

8KR
Name:	(2R)-4-methyl-2-[(2-methylphenyl)carbamoylamino]-N-oxidanyl-pentanamide
Formula:	C14 H21 N3 O3
SMILES:	CC(C)C[CH](NC(=O)Nc1ccccc1C)C(=O)NO
InChi:	InChI=1S/C14H21N3O3/c1-9(2)8-12(13(18)17-20)16-14(19)15-11-7-5-4-6-10(11)3/h4-7,9,12,20H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1
Definition date:	2017-07-26
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(2~{R})-4-methyl-2-[(2-methylphenyl)carbamoylamino]-~{N}-oxidanyl-pentanamide

8L0

8L0
Name:	(2S)-2-[(3-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
Formula:	C14 H20 Cl N3 O3
SMILES:	CC(C)C[CH](NC(=O)NCc1cccc(Cl)c1)C(=O)NO
InChi:	InChI=1S/C14H20ClN3O3/c1-9(2)6-12(13(19)18-21)17-14(20)16-8-10-4-3-5-11(15)7-10/h3-5,7,9,12,21H,6,8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
Definition date:	2017-07-27
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(2~{S})-2-[(3-chlorophenyl)methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide

8LO

8LO
Name:	(2R)-2-[(2,6-diethylphenyl)carbamoylamino]-4-methyl-N-oxidanyl-pentanamide
Formula:	C17 H27 N3 O3
SMILES:	CCc1cccc(CC)c1NC(=O)N[CH](CC(C)C)C(=O)NO
InChi:	InChI=1S/C17H27N3O3/c1-5-12-8-7-9-13(6-2)15(12)19-17(22)18-14(10-11(3)4)16(21)20-23/h7-9,11,14,23H,5-6,10H2,1-4H3,(H,20,21)(H2,18,19,22)/t14-/m1/s1
Definition date:	2017-08-02
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(2~{R})-2-[(2,6-diethylphenyl)carbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide

8RR

8RR
Name:	2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid
Formula:	C21 H18 F3 N O3 S Se
SMILES:	Cc1cc(SCc2[se]c(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
InChi:	InChI=1S/C21H18F3NO3SSe/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
Definition date:	2017-09-01
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid

AQG

AQG
Name:	4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide
Formula:	C23 H30 N6 O2
SMILES:	c12nc(nc(c1ncn2)OCC3CCCCC3)Nc4ccc(cc4)C(N(CC)CC)=O
InChi:	InChI=1S/C23H30N6O2/c1-3-29(4-2)22(30)17-10-12-18(13-11-17)26-23-27-20-19(24-15-25-20)21(28-23)31-14-16-8-6-5-7-9-16/h10-13,15-16H,3-9,14H2,1-2H3,(H2,24,25,26,27,28)
Definition date:	2017-07-23
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide

E8C

E8C
Name:	(2R)-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
Formula:	C14 H19 F2 N3 O3
SMILES:	CC(C)C[CH](NC(=O)NCc1ccc(F)cc1F)C(=O)NO
InChi:	InChI=1S/C14H19F2N3O3/c1-8(2)5-12(13(20)19-22)18-14(21)17-7-9-3-4-10(15)6-11(9)16/h3-4,6,8,12,22H,5,7H2,1-2H3,(H,19,20)(H2,17,18,21)/t12-/m1/s1
Definition date:	2017-07-26
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(2~{R})-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide

E8F

E8F
Name:	(2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
Formula:	C16 H25 N3 O3
SMILES:	CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO
InChi:	InChI=1S/C16H25N3O3/c1-10(2)7-14(15(20)19-22)18-16(21)17-9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,22H,7,9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
Definition date:	2017-07-27
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(2~{S})-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide

E8G

E8G
Name:	(2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
Formula:	C16 H25 N3 O3
SMILES:	CC(C)C[CH](NC(=O)NCc1cccc(C)c1C)C(=O)NO
InChi:	InChI=1S/C16H25N3O3/c1-10(2)8-14(15(20)19-22)18-16(21)17-9-13-7-5-6-11(3)12(13)4/h5-7,10,14,22H,8-9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
Definition date:	2017-07-27
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(2~{S})-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide

E8R

E8R
Name:	(2R)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
Formula:	C16 H25 N3 O3
SMILES:	CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO
InChi:	InChI=1S/C16H25N3O3/c1-10(2)7-14(15(20)19-22)18-16(21)17-9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,22H,7,9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m1/s1
Definition date:	2017-08-01
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(2~{R})-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide

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