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5TW

5TW
Name:	3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA
Formula:	C43 H66 N7 O18 P3 S
SMILES:	C[CH]([CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC5OC(C(O)C5O[P](O)(O)=O)n6cnc7c(N)ncnc67
InChi:	InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t23-,26-,27+,28-,29-,30?,33?,34?,35?,39?,42-,43+/m0/s1
Definition date:	2015-12-01
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	~{S}-[2-[3-[[4-[[[(2~{R},3~{S},4~{R},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-[(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate

WA5

WA5
Name:	4-azanylidene-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
Formula:	C16 H12 F2 N4 O3
SMILES:	ON1C(=O)[CH](C(=O)NCc2ccc(F)cc2F)C(=N)c3cccnc13
InChi:	InChI=1S/C16H12F2N4O3/c17-9-4-3-8(11(18)6-9)7-21-15(23)12-13(19)10-2-1-5-20-14(10)22(25)16(12)24/h1-6,12,19,25H,7H2,(H,21,23)/b19-13+/t12-/m1/s1
Definition date:	2015-12-21
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	4-azanylidene-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide

5V4

5V4
Name:	(1~{R},2~{R})-2,3-dihydro-1~{H}-indene-1,2-diol
Formula:	C9 H10 O2
SMILES:	O[CH]1Cc2ccccc2[CH]1O
InChi:	InChI=1S/C9H10O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-11H,5H2/t8-,9-/m1/s1
Definition date:	2015-12-04
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	(1~{R},2~{R})-2,3-dihydro-1~{H}-indene-1,2-diol

78B

78B
Name:	ethyl 4-(aminomethyl)benzoate
Formula:	C10 H13 N O2
SMILES:	CCOC(=O)c1ccc(CN)cc1
InChi:	InChI=1S/C10H13NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7,11H2,1H3
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	ethyl 4-(aminomethyl)benzoate

62F

62F
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-7,8-dimethyl-2,4-bis(oxidanyl)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
Formula:	C33 H45 N9 O20 P2
SMILES:	Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)c6nc(O)nc(O)c6N([CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)c2cc1C
InChi:	InChI=1S/C33H45N9O20P2/c1-11-3-13-14(4-12(11)2)42(32-26(51)24(49)22(47)17(6-43)60-32)20-29(38-33(53)39-30(20)52)40(13)5-15(44)21(46)16(45)7-58-63(54,55)62-64(56,57)59-8-18-23(48)25(50)31(61-18)41-10-37-19-27(34)35-9-36-28(19)41/h3-4,9-10,15-18,21-26,31-32,43-51H,5-8H2,1-2H3,(H,54,55)(H,56,57)(H2,34,35,36)(H2,38,39,52,53)/t15-,16+,17+,18+,21-,22-,23+,24-,25+,26+,31+,32+/m0/s1
Definition date:	2016-01-15
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-7,8-dimethyl-2,4-bis(oxidanyl)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

58H

58H
Name:	methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-{[4-(3-hydroxypenta-1,4-diyn-3-yl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)-1,4-dihydropyrimidine-5-carboxylate
Formula:	C28 H26 Cl F N4 O3
SMILES:	C(C(C4CCN(CC1=C(C(OC)=O)C(N=C(N1)c2ccccn2)c3c(Cl)cc(F)cc3)CC4)(O)C#C)#C
InChi:	InChI=1S/C28H26ClFN4O3/c1-4-28(36,5-2)18-11-14-34(15-12-18)17-23-24(27(35)37-3)25(20-10-9-19(30)16-21(20)29)33-26(32-23)22-8-6-7-13-31-22/h1-2,6-10,13,16,18,25,36H,11-12,14-15,17H2,3H3,(H,32,33)
Definition date:	2015-08-20
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-{[4-(3-hydroxypenta-1,4-diyn-3-yl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)-1,4-dihydropyrimidine-5-carboxylate

5E7

5E7
Name:	N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
Formula:	C36 H49 N5 O7 S
SMILES:	CN(S(=O)(C)=O)c2cc(C(=O)NC(Cc1ccccc1)C(CNC(C(C)O)C(=O)NCC(C)C)O)cc(c2)C(=O)NC(C)c3ccccc3
InChi:	InChI=1S/C36H49N5O7S/c1-23(2)21-38-36(46)33(25(4)42)37-22-32(43)31(17-26-13-9-7-10-14-26)40-35(45)29-18-28(19-30(20-29)41(5)49(6,47)48)34(44)39-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,31-33,37,42-43H,17,21-22H2,1-6H3,(H,38,46)(H,39,44)(H,40,45)/t24-,25+,31+,32-,33+/m1/s1
Definition date:	2015-09-15
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

45J

45J
Name:	4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol
Formula:	C6 H6 B Cl N2 O S
SMILES:	ClC1=NN(B(O)c2sccc12)C
InChi:	InChI=1S/C6H6BClN2OS/c1-10-7(11)5-4(2-3-12-5)6(8)9-10/h2-3,11H,1H3
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol

45L

45L
Name:	3-methylbenzohydrazide
Formula:	C8 H10 N2 O
SMILES:	O=C(NN)c1cccc(c1)C
InChi:	InChI=1S/C8H10N2O/c1-6-3-2-4-7(5-6)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	3-methylbenzohydrazide

45M

45M
Name:	4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide
Formula:	C11 H12 Br N3 O
SMILES:	O=C(NNC1=NCCC1)c2ccc(Br)cc2
InChi:	InChI=1S/C11H12BrN3O/c12-9-5-3-8(4-6-9)11(16)15-14-10-2-1-7-13-10/h3-6H,1-2,7H2,(H,13,14)(H,15,16)
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide

45N

45N
Name:	N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine
Formula:	C13 H17 N O2
SMILES:	O1c2ccc(cc2OC1)CNC3CCCC3
InChi:	InChI=1S/C13H17NO2/c1-2-4-11(3-1)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,1-4,8-9H2
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine

45O

45O
Name:	6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine
Formula:	C13 H24 N6
SMILES:	n1c(nc(nc1N(C)C)N)CN2CC(CC(C2)C)C
InChi:	InChI=1S/C13H24N6/c1-9-5-10(2)7-19(6-9)8-11-15-12(14)17-13(16-11)18(3)4/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17)/t9-,10+
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine

45V

45V
Name:	2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide
Formula:	C15 H18 N2 O2
SMILES:	O=C(N(C)C)CC1c2ccccc2C=CN1C(=O)C
InChi:	InChI=1S/C15H18N2O2/c1-11(18)17-9-8-12-6-4-5-7-13(12)14(17)10-15(19)16(2)3/h4-9,14H,10H2,1-3H3/t14-/m0/s1
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	2-[(1S)-2-acetyl-1,2-dihydroisoquinolin-1-yl]-N,N-dimethylacetamide

45X

45X
Name:	2-(pyridin-3-yl)ethanamine
Formula:	C7 H10 N2
SMILES:	n1cccc(c1)CCN
InChi:	InChI=1S/C7H10N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4,8H2
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	2-(pyridin-3-yl)ethanamine

45Y

45Y
Name:	2-(4-fluorophenyl)acetohydrazide
Formula:	C8 H9 F N2 O
SMILES:	Fc1ccc(cc1)CC(=O)NN
InChi:	InChI=1S/C8H9FN2O/c9-7-3-1-6(2-4-7)5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	2-(4-fluorophenyl)acetohydrazide

463

463
Name:	N-[3-(aminomethyl)phenyl]acetamide
Formula:	C9 H12 N2 O
SMILES:	O=C(Nc1cc(ccc1)CN)C
InChi:	InChI=1S/C9H12N2O/c1-7(12)11-9-4-2-3-8(5-9)6-10/h2-5H,6,10H2,1H3,(H,11,12)
Definition date:	2015-02-10
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	N-[3-(aminomethyl)phenyl]acetamide

46H

46H
Name:	(3S)-piperidin-3-yl(piperidin-1-yl)methanone
Formula:	C11 H20 N2 O
SMILES:	O=C(N1CCCCC1)C2CCCNC2
InChi:	InChI=1S/C11H20N2O/c14-11(10-5-4-6-12-9-10)13-7-2-1-3-8-13/h10,12H,1-9H2/t10-/m0/s1
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	(3S)-piperidin-3-yl(piperidin-1-yl)methanone

46J

46J
Name:	(3R)-piperidin-3-yl(piperidin-1-yl)methanone
Formula:	C11 H20 N2 O
SMILES:	O=C(N1CCCCC1)C2CCCNC2
InChi:	InChI=1S/C11H20N2O/c14-11(10-5-4-6-12-9-10)13-7-2-1-3-8-13/h10,12H,1-9H2/t10-/m1/s1
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	(3R)-piperidin-3-yl(piperidin-1-yl)methanone

46L

46L
Name:	6-(dimethylamino)pyridine-3-carboxylic acid
Formula:	C8 H10 N2 O2
SMILES:	O=C(O)c1cnc(N(C)C)cc1
InChi:	InChI=1S/C8H10N2O2/c1-10(2)7-4-3-6(5-9-7)8(11)12/h3-5H,1-2H3,(H,11,12)
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	6-(dimethylamino)pyridine-3-carboxylic acid

46O

46O
Name:	(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
Formula:	C12 H15 N O2
SMILES:	O1c2c(OCC1)cc(cc2)C3NCCC3
InChi:	InChI=1S/C12H15NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h3-4,8,10,13H,1-2,5-7H2/t10-/m1/s1
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine

46P

46P
Name:	4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine
Formula:	C8 H10 N4 S
SMILES:	n1c(c(sc1N)c2nccn2C)C
InChi:	InChI=1S/C8H10N4S/c1-5-6(13-8(9)11-5)7-10-3-4-12(7)2/h3-4H,1-2H3,(H2,9,11)
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine

46Q

46Q
Name:	(2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine
Formula:	C9 H20 N2 O
SMILES:	O1CCN(C(CN)(C)CC)CC1
InChi:	InChI=1S/C9H20N2O/c1-3-9(2,8-10)11-4-6-12-7-5-11/h3-8,10H2,1-2H3/t9-/m1/s1
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	(2R)-2-methyl-2-(morpholin-4-yl)butan-1-amine

46R

46R
Name:	N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
Formula:	C6 H5 F3 N2 O2
SMILES:	O=C(NCC(F)(F)F)c1nocc1
InChi:	InChI=1S/C6H5F3N2O2/c7-6(8,9)3-10-5(12)4-1-2-13-11-4/h1-2H,3H2,(H,10,12)
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide

46S

46S
Name:	1-(6-methylpyrimidin-4-yl)azepane
Formula:	C11 H17 N3
SMILES:	n1c(cc(nc1)C)N2CCCCCC2
InChi:	InChI=1S/C11H17N3/c1-10-8-11(13-9-12-10)14-6-4-2-3-5-7-14/h8-9H,2-7H2,1H3
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	1-(6-methylpyrimidin-4-yl)azepane

46T

46T
Name:	(1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine
Formula:	C13 H20 N2
SMILES:	N(=C1/C(=N/C(C)C)/C=CC=CC1)C(C)C
InChi:	InChI=1S/C13H20N2/c1-10(2)14-12-8-6-5-7-9-13(12)15-11(3)4/h5-8,10-11H,9H2,1-4H3/b14-12+,15-13+
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	(1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine

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