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EXD

EXD
Name:	2-(trifluoromethyl)-1H-benzimidazol-7-ol
Formula:	C8 H5 F3 N2 O
SMILES:	c1c(c2nc(C(F)(F)F)nc2cc1)O
InChi:	InChI=1S/C8H5F3N2O/c9-8(10,11)7-12-4-2-1-3-5(14)6(4)13-7/h1-3,14H,(H,12,13)
Definition date:	2018-02-08
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-(trifluoromethyl)-1H-benzimidazol-7-ol

EXG

EXG
Name:	1-benzyl-1H-imidazo[4,5-b]pyridine
Formula:	C13 H11 N3
SMILES:	c1(ccccc1)Cn3c2cccnc2nc3
InChi:	InChI=1S/C13H11N3/c1-2-5-11(6-3-1)9-16-10-15-13-12(16)7-4-8-14-13/h1-8,10H,9H2
Definition date:	2018-02-08
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	1-benzyl-1H-imidazo[4,5-b]pyridine

EXJ

EXJ
Name:	(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile
Formula:	C15 H13 Cl N6 O
SMILES:	C1(C)=Nc3n(C(C1)=O)nc(NC(CC#N)c2cc(Cl)ccc2)n3
InChi:	InChI=1S/C15H13ClN6O/c1-9-7-13(23)22-15(18-9)20-14(21-22)19-12(5-6-17)10-3-2-4-11(16)8-10/h2-4,8,12H,5,7H2,1H3,(H,19,21)/t12-/m1/s1
Definition date:	2018-02-08
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile

EXP

EXP
Name:	2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
Formula:	C13 H12 Br N5 O
SMILES:	c12nc(nn1C(CC(C)=N2)=O)NCc3cc(ccc3)Br
InChi:	InChI=1S/C13H12BrN5O/c1-8-5-11(20)19-13(16-8)17-12(18-19)15-7-9-3-2-4-10(14)6-9/h2-4,6H,5,7H2,1H3,(H,15,18)
Definition date:	2018-02-08
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one

EXS

EXS
Name:	(2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide
Formula:	C15 H21 N3 O4
SMILES:	c2(nc1c(cccc1O)n2)CCNC(=O)C(C(C)(C)CO)O
InChi:	InChI=1S/C15H21N3O4/c1-15(2,8-19)13(21)14(22)16-7-6-11-17-9-4-3-5-10(20)12(9)18-11/h3-5,13,19-21H,6-8H2,1-2H3,(H,16,22)(H,17,18)/t13-/m0/s1
Definition date:	2018-02-08
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide

EXV

EXV
Name:	3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid
Formula:	C19 H18 N2 O3
SMILES:	c1(cccc(c1)C2C(CCC2)c3nc4c(n3)cccc4O)C(=O)O
InChi:	InChI=1S/C19H18N2O3/c22-16-9-3-8-15-17(16)21-18(20-15)14-7-2-6-13(14)11-4-1-5-12(10-11)19(23)24/h1,3-5,8-10,13-14,22H,2,6-7H2,(H,20,21)(H,23,24)/t13-,14+/m1/s1
Definition date:	2018-02-08
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid

MM4

MM4
Name:	MOLYBDENUM (IV) OXIDE
Formula:	Mo O2
SMILES:	[Mo](=O)=O
InChi:	InChI=1S/Mo.2O
Definition date:	1999-07-08
Last modified:	2018-03-05
Identifier:	dioxomolybdenum

YNU

YNU
Name:	eplerenone
Formula:	C24 H30 O6
SMILES:	COC(=O)[CH]1CC2=CC(=O)CC[C]2(C)[C]34O[CH]3C[C]5(C)[CH](CC[C]56CCC(=O)O6)[CH]14
InChi:	InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
Definition date:	2017-01-20
Last modified:	2018-03-02
Release date:	2018-03-07

86U

86U
Name:	6,7-bis(fluoranyl)-3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
Formula:	C16 H17 F2 N3 O2
SMILES:	Fc1cc2N=CN(CCC[CH]3NCCCC3=O)C(=O)c2cc1F
InChi:	InChI=1S/C16H17F2N3O2/c17-11-7-10-14(8-12(11)18)20-9-21(16(10)23)6-2-3-13-15(22)4-1-5-19-13/h7-9,13,19H,1-6H2/t13-/m1/s1
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	6,7-bis(fluoranyl)-3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one

86X

86X
Name:	6-chloranyl-7-fluoranyl-3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
Formula:	C16 H17 Cl F N3 O2
SMILES:	Fc1cc2N=CN(CCC[CH]3NCCCC3=O)C(=O)c2cc1Cl
InChi:	InChI=1S/C16H17ClFN3O2/c17-11-7-10-14(8-12(11)18)20-9-21(16(10)23)6-2-3-13-15(22)4-1-5-19-13/h7-9,13,19H,1-6H2/t13-/m1/s1
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	6-chloranyl-7-fluoranyl-3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one

873

873
Name:	3-[(2R)-2-oxidanyl-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one
Formula:	C16 H21 N3 O3
SMILES:	O[CH](C[CH]1NCCC[CH]1O)CN2C=Nc3ccccc3C2=O
InChi:	InChI=1S/C16H21N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10-11,14-15,17,20-21H,3,6-9H2/t11-,14-,15-/m1/s1
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	3-[(2~{R})-2-oxidanyl-3-[(2~{R},3~{R})-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one

87C

87C
Name:	3-[2-oxidanylidene-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]-5,6,7,8-tetrahydroquinazolin-4-one
Formula:	C16 H23 N3 O3
SMILES:	O[CH]1CCCN[CH]1CC(=O)CN2C=NC3=C(CCCC3)C2=O
InChi:	InChI=1S/C16H23N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h10,14-15,17,21H,1-9H2/t14-,15-/m1/s1
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	3-[2-oxidanylidene-3-[(2~{R},3~{R})-3-oxidanylpiperidin-2-yl]propyl]-5,6,7,8-tetrahydroquinazolin-4-one

87F

87F
Name:	3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
Formula:	C16 H19 N3 O2
SMILES:	O=C1CCCN[CH]1CCCN2C=Nc3ccccc3C2=O
InChi:	InChI=1S/C16H19N3O2/c20-15-8-3-9-17-14(15)7-4-10-19-11-18-13-6-2-1-5-12(13)16(19)21/h1-2,5-6,11,14,17H,3-4,7-10H2/t14-/m1/s1
Definition date:	2017-04-28
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one

658

658
Name:	N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-amine
Formula:	C15 H14 Cl N5
SMILES:	n2ccc(Nc1ccc(Cl)cc1)nc2n3c(cc(n3)C)C
InChi:	InChI=1S/C15H14ClN5/c1-10-9-11(2)21(20-10)15-17-8-7-14(19-15)18-13-5-3-12(16)4-6-13/h3-9H,1-2H3,(H,17,18,19)
Definition date:	2016-01-26
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-amine

9U7

9U7
Name:	1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
Formula:	C25 H30 N6 O2
SMILES:	c64c(c(N2CCCc1cc(ccc12)c3cnn(c3)C)nn4C5CCOC5)CN(C(C)=O)CC6
InChi:	InChI=1S/C25H30N6O2/c1-17(32)29-10-7-24-22(15-29)25(27-31(24)21-8-11-33-16-21)30-9-3-4-19-12-18(5-6-23(19)30)20-13-26-28(2)14-20/h5-6,12-14,21H,3-4,7-11,15-16H2,1-2H3/t21-/m0/s1
Definition date:	2017-06-09
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

9UA

9UA
Name:	1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
Formula:	C26 H30 F2 N6 O2
SMILES:	C1CC(CO1)n6c2CCN(C(C)=O)Cc2c(N4CCCc3cc(c(cc34)C(F)F)c5cnn(c5)C)n6
InChi:	InChI=1S/C26H30F2N6O2/c1-16(35)32-8-5-23-22(14-32)26(30-34(23)19-6-9-36-15-19)33-7-3-4-17-10-20(18-12-29-31(2)13-18)21(25(27)28)11-24(17)33/h10-13,19,25H,3-9,14-15H2,1-2H3/t19-/m0/s1
Definition date:	2017-06-09
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

9UD

9UD
Name:	1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
Formula:	C27 H32 F2 N6 O2
SMILES:	c1(c(cc2c(c1)CCCN2c4nn(C3CCOCC3)c5CCN(Cc45)C(=O)C)C(F)F)c6cn(nc6)C
InChi:	InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
Definition date:	2017-06-09
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

9UG

9UG
Name:	(2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
Formula:	C12 H16 N2 O2
SMILES:	c1cc(cc2c1N(CC(C)O2)C(NC)=O)C
InChi:	InChI=1S/C12H16N2O2/c1-8-4-5-10-11(6-8)16-9(2)7-14(10)12(15)13-3/h4-6,9H,7H2,1-3H3,(H,13,15)/t9-/m1/s1
Definition date:	2017-06-09
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide

9VK

9VK
Name:	(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula:	C24 H31 N O3 S
SMILES:	Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O
InChi:	InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-10-12-24(5,6)13-11-16)21(29-15)17-9-7-8-14-25-17/h7-10,14,20H,11-13H2,1-6H3,(H,26,27)/t20-/m0/s1
Definition date:	2017-07-18
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

9VN

9VN
Name:	(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula:	C24 H31 N O3 S
SMILES:	Cc1sc(c2ccncc2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O
InChi:	InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-7-11-24(5,6)12-8-16)21(29-15)17-9-13-25-14-10-17/h7,9-10,13-14,20H,8,11-12H2,1-6H3,(H,26,27)/t20-/m0/s1
Definition date:	2017-07-18
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

9XN

9XN
Name:	Phosphoramidothioic O,O-acid
Formula:	H4 N O2 P S
SMILES:	N[P](O)(O)=S
InChi:	InChI=1S/H4NO2PS/c1-4(2,3)5/h(H4,1,2,3,5)
Definition date:	2017-07-27
Last modified:	2018-03-02
Release date:	2018-03-07

9ZZ

9ZZ
Name:	Erythrosin
Formula:	C20 H8 I4 O5
SMILES:	OC(=O)c1ccccc1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c(O)c(I)cc24)I
InChi:	InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)
Definition date:	2017-08-07
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-[2,4,5,7-tetrakis(iodanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid

504

504
Name:	2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
Formula:	C26 H29 N5 O2 S
SMILES:	c1cc(cc(c1)CC(=O)Nc2scc(n2)c3cnc4c3cccn4)OCCCC5CCNCC5
InChi:	InChI=1S/C26H29N5O2S/c32-24(31-26-30-23(17-34-26)22-16-29-25-21(22)7-2-10-28-25)15-19-4-1-6-20(14-19)33-13-3-5-18-8-11-27-12-9-18/h1-2,4,6-7,10,14,16-18,27H,3,5,8-9,11-13,15H2,(H,28,29)(H,30,31,32)
Definition date:	2017-03-06
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide

93D

93D
Name:	(1R)-1,4-anhydro-2-deoxy-1-(2,4-diaminopyrimidin-5-yl)-5-O-phosphono-D-erythro-pentitol
Formula:	C9 H15 N4 O6 P
SMILES:	P(OCC1C(O)CC(O1)c2cnc(nc2N)N)(O)(=O)O
InChi:	InChI=1S/C9H15N4O6P/c10-8-4(2-12-9(11)13-8)6-1-5(14)7(19-6)3-18-20(15,16)17/h2,5-7,14H,1,3H2,(H2,15,16,17)(H4,10,11,12,13)/t5-,6+,7+/m0/s1
Definition date:	2017-03-31
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(1R)-1,4-anhydro-2-deoxy-1-(2,4-diaminopyrimidin-5-yl)-5-O-phosphono-D-erythro-pentitol

97H

97H
Name:	2-(3-aminophenyl)-3~{H}-quinazolin-4-one
Formula:	C14 H11 N3 O
SMILES:	Nc1cccc(c1)C2=Nc3ccccc3C(=O)N2
InChi:	InChI=1S/C14H11N3O/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(18)17-13/h1-8H,15H2,(H,16,17,18)
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-(3-aminophenyl)-3~{H}-quinazolin-4-one

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