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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

46Y

46Y
Name:	4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile
Formula:	C15 H22 N4 O
SMILES:	N#Cc1c(cc(nc1NCCCN2CCOCC2)C)C
InChi:	InChI=1S/C15H22N4O/c1-12-10-13(2)18-15(14(12)11-16)17-4-3-5-19-6-8-20-9-7-19/h10H,3-9H2,1-2H3,(H,17,18)
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile

479

479
Name:	4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide
Formula:	C15 H16 N2 O2 S
SMILES:	O=C(c1sccc1)CCC(=O)NC(c2cccnc2)C
InChi:	InChI=1S/C15H16N2O2S/c1-11(12-4-2-8-16-10-12)17-15(19)7-6-13(18)14-5-3-9-20-14/h2-5,8-11H,6-7H2,1H3,(H,17,19)/t11-/m0/s1
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide

47H

47H
Name:	6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline
Formula:	C13 H15 N O2
SMILES:	O1c3c(OC1)cc2NC(C=C(c2c3)C)(C)C
InChi:	InChI=1S/C13H15NO2/c1-8-6-13(2,3)14-10-5-12-11(4-9(8)10)15-7-16-12/h4-6,14H,7H2,1-3H3
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline

47K

47K
Name:	2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide
Formula:	C14 H23 N3 O2
SMILES:	O=C(Nc1onc(c1)C(C)C)CN2CCC(C)CC2
InChi:	InChI=1S/C14H23N3O2/c1-10(2)12-8-14(19-16-12)15-13(18)9-17-6-4-11(3)5-7-17/h8,10-11H,4-7,9H2,1-3H3,(H,15,18)
Definition date:	2015-02-11
Last modified:	2016-02-12
Release date:	2016-02-17
Identifier:	2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide

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

5MO

5MO
Name:	N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
Formula:	C27 H29 N3 O2
SMILES:	C5CN(c1ccc(cc1NC(=O)c2cccc(c2)C)c3cc4c(cc3)OCC4)CCN5C
InChi:	InChI=1S/C27H29N3O2/c1-19-4-3-5-23(16-19)27(31)28-24-18-21(20-7-9-26-22(17-20)10-15-32-26)6-8-25(24)30-13-11-29(2)12-14-30/h3-9,16-18H,10-15H2,1-2H3,(H,28,31)
Definition date:	2015-10-22
Last modified:	2016-02-12
Release date:	2015-11-04
Identifier:	N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide

5MQ

5MQ
Name:	N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
Formula:	C27 H29 N3 O2
SMILES:	C5N(CCN(c2c(NC(c1cccc(C)c1)=O)cc(cc2)c3cccc4c3OCC4)C5)C
InChi:	InChI=1S/C27H29N3O2/c1-19-5-3-7-22(17-19)27(31)28-24-18-21(23-8-4-6-20-11-16-32-26(20)23)9-10-25(24)30-14-12-29(2)13-15-30/h3-10,17-18H,11-16H2,1-2H3,(H,28,31)
Definition date:	2015-10-22
Last modified:	2016-02-12
Release date:	2015-11-04
Identifier:	N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide

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

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

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