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5BJ

5BJ
Name:	4-(naphthalen-1-yl)-1H-indole-2-carboxylic acid
Formula:	C19 H13 N O2
SMILES:	c14c(cccc1c3cccc2ccccc23)nc(C(O)=O)c4
InChi:	InChI=1S/C19H13NO2/c21-19(22)18-11-16-15(9-4-10-17(16)20-18)14-8-3-6-12-5-1-2-7-13(12)14/h1-11,20H,(H,21,22)
Definition date:	2015-09-02
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	4-(naphthalen-1-yl)-1H-indole-2-carboxylic acid

5BK

5BK
Name:	1H,1'H-4,4'-biindole-2-carboxylic acid
Formula:	C17 H12 N2 O2
SMILES:	c1cc4c(c(c1)c3c2ccnc2ccc3)cc(n4)C(O)=O
InChi:	InChI=1S/C17H12N2O2/c20-17(21)16-9-13-11(4-2-6-15(13)19-16)10-3-1-5-14-12(10)7-8-18-14/h1-9,18-19H,(H,20,21)
Definition date:	2015-09-02
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	1H,1'H-4,4'-biindole-2-carboxylic acid

5GA

5GA
Name:	4-(3-chloro-4-fluorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
Formula:	C17 H10 Cl F N4 S
SMILES:	n1c4c(ccc1c3c(c2cc(c(cc2)F)Cl)nc(N)s3)nccc4
InChi:	InChI=1S/C17H10ClFN4S/c18-10-8-9(3-4-11(10)19)15-16(24-17(20)23-15)14-6-5-12-13(22-14)2-1-7-21-12/h1-8H,(H2,20,23)
Definition date:	2015-09-22
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	4-(3-chloro-4-fluorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine

5GB

5GB
Name:	4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
Formula:	C18 H14 N4 S
SMILES:	n1c4c(ccc1c3c(c2cc(ccc2)C)nc(N)s3)nccc4
InChi:	InChI=1S/C18H14N4S/c1-11-4-2-5-12(10-11)16-17(23-18(19)22-16)15-8-7-13-14(21-15)6-3-9-20-13/h2-10H,1H3,(H2,19,22)
Definition date:	2015-09-22
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine

3M9

3M9
Name:	4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-5-yl}methyl)benzamide
Formula:	C24 H22 F N5 O3
SMILES:	O=C(NO)CC(n1nncc1CNC(=O)c2ccc(F)cc2)Cc4cc3ccccc3cc4
InChi:	InChI=1S/C24H22FN5O3/c25-20-9-7-18(8-10-20)24(32)26-14-22-15-27-29-30(22)21(13-23(31)28-33)12-16-5-6-17-3-1-2-4-19(17)11-16/h1-11,15,21,33H,12-14H2,(H,26,32)(H,28,31)/t21-/m1/s1
Definition date:	2014-09-23
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-5-yl}methyl)benzamide

3SK

3SK
Name:	2-methylbenzoic acid
Formula:	C8 H8 O2
SMILES:	O=C(O)c1ccccc1C
InChi:	InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
Definition date:	2014-10-17
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	2-methylbenzoic acid

3U4

3U4
Name:	2-fluorobenzoic acid
Formula:	C7 H5 F O2
SMILES:	Fc1ccccc1C(=O)O
InChi:	InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
Definition date:	2014-10-30
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	2-fluorobenzoic acid

3Y1

3Y1
Name:	2-amino-4-bromo-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}benzamide
Formula:	C16 H19 Br N4 O2
SMILES:	O=C(NC1(C(=O)NCC#N)CCCCC1)c2ccc(Br)cc2N
InChi:	InChI=1S/C16H19BrN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
Definition date:	2014-12-09
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	2-amino-4-bromo-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}benzamide

3KH

3KH
Name:	5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine
Formula:	C8 H6 N6 S
SMILES:	n1nc(sc1c3cc2c(nnn2)cc3)N
InChi:	InChI=1S/C8H6N6S/c9-8-13-12-7(15-8)4-1-2-5-6(3-4)11-14-10-5/h1-3H,(H2,9,13)(H,10,11,14)
Definition date:	2014-09-05
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine

41P

41P
Name:	2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide
Formula:	C28 H28 N4 O8 S2
SMILES:	O=S(=O)(N(c3c1ccccc1c(N(CC(=O)N)S(=O)(=O)c2ccc(OC)cc2)cc3)CC(=O)N)c4ccc(OC)cc4
InChi:	InChI=1S/C28H28N4O8S2/c1-39-19-7-11-21(12-8-19)41(35,36)31(17-27(29)33)25-15-16-26(24-6-4-3-5-23(24)25)32(18-28(30)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H2,29,33)(H2,30,34)
Definition date:	2015-01-15
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	2,2'-(naphthalene-1,4-diylbis{[(4-methoxyphenyl)sulfonyl]imino})diacetamide (non-preferred name)

4XS

4XS
Name:	4,6-dichloro-2-cyclopropyl-5-methylpyrimidine
Formula:	C8 H8 Cl2 N2
SMILES:	c1(Cl)c(C)c(nc(n1)C2CC2)Cl
InChi:	InChI=1S/C8H8Cl2N2/c1-4-6(9)11-8(5-2-3-5)12-7(4)10/h5H,2-3H2,1H3
Definition date:	2015-06-18
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	4,6-dichloro-2-cyclopropyl-5-methylpyrimidine

4XV

4XV
Name:	6-chloro-2-cyclopropyl-5-methylpyrimidin-4-amine
Formula:	C8 H10 Cl N3
SMILES:	c1(N)c(c(nc(n1)C2CC2)Cl)C
InChi:	InChI=1S/C8H10ClN3/c1-4-6(9)11-8(5-2-3-5)12-7(4)10/h5H,2-3H2,1H3,(H2,10,11,12)
Definition date:	2015-06-18
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	6-chloro-2-cyclopropyl-5-methylpyrimidin-4-amine

4XY

4XY
Name:	6-chloro-2-cyclopropyl-5-methyl-N-propylpyrimidin-4-amine
Formula:	C11 H16 Cl N3
SMILES:	c2(NCCC)c(c(Cl)nc(C1CC1)n2)C
InChi:	InChI=1S/C11H16ClN3/c1-3-6-13-10-7(2)9(12)14-11(15-10)8-4-5-8/h8H,3-6H2,1-2H3,(H,13,14,15)
Definition date:	2015-06-18
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	6-chloro-2-cyclopropyl-5-methyl-N-propylpyrimidin-4-amine

4Y2

4Y2
Name:	6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine
Formula:	C14 H17 Cl N4 S
SMILES:	c2(NCc1c(nc(C)s1)C)c(C)c(Cl)nc(n2)C3CC3
InChi:	InChI=1S/C14H17ClN4S/c1-7-12(15)18-14(10-4-5-10)19-13(7)16-6-11-8(2)17-9(3)20-11/h10H,4-6H2,1-3H3,(H,16,18,19)
Definition date:	2015-06-18
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine

4YU

4YU
Name:	methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate
Formula:	C17 H20 N2 O4
SMILES:	O(C)c2ccc1n(c(c(C(NCC=[C@H]C(=O)OC)=O)c1c2)C)C
InChi:	InChI=1S/C17H20N2O4/c1-11-16(17(21)18-9-5-6-15(20)23-4)13-10-12(22-3)7-8-14(13)19(11)2/h5-8,10H,9H2,1-4H3,(H,18,21)
Definition date:	2015-06-26
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate

52K

52K
Name:	N-{3-[(3R)-5-amino-3-methyl-3,6-dihydro-2H-1,4-oxazin-3-yl]phenyl}-5-chloropyridine-2-carboxamide
Formula:	C17 H17 Cl N4 O2
SMILES:	C3C(C)(c1cccc(c1)NC(=O)c2ncc(cc2)Cl)N=C(CO3)N
InChi:	InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
Definition date:	2015-07-16
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	N-{3-[(3R)-5-amino-3-methyl-3,6-dihydro-2H-1,4-oxazin-3-yl]phenyl}-5-chloropyridine-2-carboxamide

4DF

4DF
Name:	5-chloro-N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine
Formula:	C20 H18 Cl N7 O2 S
SMILES:	CCN(c3nc(Nc2ccc1CNS(=O)(c1c2)=O)ncc3Cl)c4cccc5c4cnn5
InChi:	InChI=1S/C20H18ClN7O2S/c1-2-28(17-5-3-4-16-14(17)10-23-27-16)19-15(21)11-22-20(26-19)25-13-7-6-12-9-24-31(29,30)18(12)8-13/h3-8,10-11,24H,2,9H2,1H3,(H,23,27)(H,22,25,26)
Definition date:	2015-03-04
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	5-chloro-N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine

4DJ

4DJ
Name:	3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol
Formula:	C22 H22 N8 O
SMILES:	Cn1c2c(cn1)cc(cc2)Nc3nccc(n3)N(CCCO)c4c5c(ccc4)nnc5
InChi:	InChI=1S/C22H22N8O/c1-29-19-7-6-16(12-15(19)13-25-29)26-22-23-9-8-21(27-22)30(10-3-11-31)20-5-2-4-18-17(20)14-24-28-18/h2,4-9,12-14,31H,3,10-11H2,1H3,(H,24,28)(H,23,26,27)
Definition date:	2015-03-04
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol

4DK

4DK
Name:	3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol
Formula:	C24 H23 N7 O2
SMILES:	Cc1c(ocn1)c2cc(ccc2)Nc3nccc(n3)N(CCCO)c4c5c(ccc4)nnc5
InChi:	InChI=1S/C24H23N7O2/c1-16-23(33-15-26-16)17-5-2-6-18(13-17)28-24-25-10-9-22(29-24)31(11-4-12-32)21-8-3-7-20-19(21)14-27-30-20/h2-3,5-10,13-15,32H,4,11-12H2,1H3,(H,27,30)(H,25,28,29)
Definition date:	2015-03-04
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol

4DL

4DL
Name:	2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol
Formula:	C20 H19 N7 O3 S
SMILES:	OCCN(c1nc(ncc1)Nc2cc3c(cc2)CNS3(=O)=O)c4cccc5nncc45
InChi:	InChI=1S/C20H19N7O3S/c28-9-8-27(17-3-1-2-16-15(17)12-22-26-16)19-6-7-21-20(25-19)24-14-5-4-13-11-23-31(29,30)18(13)10-14/h1-7,10,12,23,28H,8-9,11H2,(H,22,26)(H,21,24,25)
Definition date:	2015-03-04
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol

4DN

4DN
Name:	3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol
Formula:	C21 H21 N7 O3 S
SMILES:	O=S1(=O)NCc2c1cc(cc2)Nc3nc(ccn3)N(CCCO)c4cccc5nncc45
InChi:	InChI=1S/C21H21N7O3S/c29-10-2-9-28(18-4-1-3-17-16(18)13-23-27-17)20-7-8-22-21(26-20)25-15-6-5-14-12-24-32(30,31)19(14)11-15/h1,3-8,11,13,24,29H,2,9-10,12H2,(H,23,27)(H,22,25,26)
Definition date:	2015-03-04
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol

4DQ

4DQ
Name:	N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine
Formula:	C20 H18 F N7 O2 S
SMILES:	Fc3c(N(c2c1cnnc1ccc2)CC)nc(nc3)Nc5cc4S(=O)(=O)NCc4cc5
InChi:	InChI=1S/C20H18FN7O2S/c1-2-28(17-5-3-4-16-14(17)10-23-27-16)19-15(21)11-22-20(26-19)25-13-7-6-12-9-24-31(29,30)18(12)8-13/h3-8,10-11,24H,2,9H2,1H3,(H,23,27)(H,22,25,26)
Definition date:	2015-03-04
Last modified:	2015-09-25
Release date:	2015-09-30
Identifier:	N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine

191

191
Name:	PROPIONYL COENZYME A
Formula:	C24 H41 N7 O17 P3 S
SMILES:	CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(C1OP(O)(=O)O)O)[N+]=2C=NC=3C=2N=CNC=3N
InChi:	InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H8,25,26,27,28,29,32,36,37,38,39,40,41,42,43)/p+1/t13-,17-,18-,19-,23-/m1/s1
Definition date:	2004-10-26
Last modified:	2015-09-22
Identifier:	6-amino-9-{(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-[(3S,5S,9S)-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphahenicos-1-yl]tetrahydrofuran-2-yl}-1H-purin-9-ium (non-preferred name)

NR1

NR1
Name:	(3R,4R)-3-hydroxy-4-[(phosphonooxy)methyl]pyrrolidinium
Formula:	C5 H13 N O5 P
SMILES:	P(O)(O)(=O)OCC1C(C[NH2+]C1)O
InChi:	InChI=1S/C5H12NO5P/c7-5-2-6-1-4(5)3-11-12(8,9)10/h4-7H,1-3H2,(H2,8,9,10)/p+1/t4-,5+/m1/s1
Definition date:	2015-09-14
Last modified:	2015-09-18
Release date:	2015-09-23
Identifier:	(3R,4R)-3-hydroxy-4-[(phosphonooxy)methyl]pyrrolidinium

NSG

NSG
Name:	(2S,3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-diol
Formula:	C8 H15 N O4 S
SMILES:	C[CH]1N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
InChi:	InChI=1S/C8H15NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h3-12H,2H2,1H3/t3-,4+,5+,6-,7+,8+/m0/s1
Definition date:	2015-06-30
Last modified:	2015-09-18
Release date:	2015-09-23
Identifier:	(2S,3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-diol

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