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1XN

1XN
Name:	2H-isoindole-1,3-diamine
Formula:	C8 H9 N3
SMILES:	c1cccc2c1c(N)nc2N
InChi:	InChI=1S/C8H9N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,11H,9-10H2
Definition date:	2013-07-29
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	2H-isoindole-1,3-diamine

MMF

MMF
Name:	dTDP-3-N-methylamino-3,6-dideoxygalactose
Formula:	C17 H29 N3 O14 P2
SMILES:	O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)C(NC)C3O)C)O)O)C
InChi:	InChI=1S/C17H29N3O14P2/c1-7-5-20(17(25)19-15(7)24)11-4-9(21)10(32-11)6-30-35(26,27)34-36(28,29)33-16-14(23)12(18-3)13(22)8(2)31-16/h5,8-14,16,18,21-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,19,24,25)/t8-,9+,10-,11-,12+,13+,14-,16-/m1/s1
Definition date:	2014-02-17
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-(methylamino)tetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

0Y0

0Y0
Name:	5'-{[(3S)-3-amino-3-carboxypropyl]amino}-5'-deoxyadenosine
Formula:	C14 H21 N7 O5
SMILES:	O=C(O)C(N)CCNCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C14H21N7O5/c15-6(14(24)25)1-2-17-3-7-9(22)10(23)13(26-7)21-5-20-8-11(16)18-4-19-12(8)21/h4-7,9-10,13,17,22-23H,1-3,15H2,(H,24,25)(H2,16,18,19)/t6-,7+,9+,10+,13+/m0/s1
Definition date:	2012-09-07
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	5'-{[(3S)-3-amino-3-carboxypropyl]amino}-5'-deoxyadenosine

0Y1

0Y1
Name:	5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)ethyl]amino}-5'-deoxyadenosine
Formula:	C24 H30 N8 O5
SMILES:	O=C(O)C(N)CCN(CCc2c1ccccc1nc2)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O
InChi:	InChI=1S/C24H30N8O5/c25-15(24(35)36)6-8-31(7-5-13-9-27-16-4-2-1-3-14(13)16)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)32/h1-4,9,11-12,15,17,19-20,23,27,33-34H,5-8,10,25H2,(H,35,36)(H2,26,28,29)/t15-,17+,19+,20+,23+/m0/s1
Definition date:	2012-09-07
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)ethyl]amino}-5'-deoxyadenosine

0Y2

0Y2
Name:	5'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3-yl)ethyl]amino}-5'-deoxyadenosine
Formula:	C24 H29 N7 O5 S
SMILES:	O=C(O)C(N)CCN(CC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CCc4c5ccccc5sc4
InChi:	InChI=1S/C24H29N7O5S/c25-15(24(34)35)6-8-30(7-5-13-10-37-17-4-2-1-3-14(13)17)9-16-19(32)20(33)23(36-16)31-12-29-18-21(26)27-11-28-22(18)31/h1-4,10-12,15-16,19-20,23,32-33H,5-9,25H2,(H,34,35)(H2,26,27,28)/t15-,16+,19+,20+,23+/m0/s1
Definition date:	2012-09-07
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	5'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3-yl)ethyl]amino}-5'-deoxyadenosine

N4C

N4C
Name:	N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide
Formula:	C26 H29 N7 O3
SMILES:	O=C(c3cc(Oc1ccc(C(=[N@H])N)cc1)nc(Oc2ccc(C(=[N@H])N)cc2)c3)NC4CCC(N)CC4
InChi:	InChI=1S/C26H29N7O3/c27-18-5-7-19(8-6-18)32-26(34)17-13-22(35-20-9-1-15(2-10-20)24(28)29)33-23(14-17)36-21-11-3-16(4-12-21)25(30)31/h1-4,9-14,18-19H,5-8,27H2,(H3,28,29)(H3,30,31)(H,32,34)/t18-,19-
Definition date:	2013-09-06
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide

9ZE

9ZE
Name:	1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
Formula:	C10 H10 O3
SMILES:	O=C(c1ccc2OCCOc2c1)C
InChi:	InChI=1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3
Definition date:	2013-07-31
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

6H6

6H6
Name:	3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid
Formula:	C10 H9 N O4
SMILES:	[O-]C(=O)CCN1c2ccccc2OC1=O
InChi:	InChI=1S/C10H9NO4/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)/p-1
Definition date:	2013-02-07
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoate

QDM

QDM
Name:	TDP-3,6-dideoxy-3-N,N-dimethylglucose
Formula:	C18 H31 N3 O14 P2
SMILES:	O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)C(N(C)C)C3O)C)O)O)C
InChi:	InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1
Definition date:	2014-02-17
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

3OM

3OM
Name:	(3S)-1-octen-3-ol
Formula:	C8 H16 O
SMILES:	OC(/C=C)CCCCC
InChi:	InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1
Definition date:	2014-02-19
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	(3S)-oct-1-en-3-ol

5ZE

5ZE
Name:	4,6-dimethylpyrimidin-2-amine
Formula:	C6 H9 N3
SMILES:	n1c(cc(nc1N)C)C
InChi:	InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
Definition date:	2013-07-30
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	4,6-dimethylpyrimidin-2-amine

4ZE

4ZE
Name:	4-amino-2-methylphenol
Formula:	C7 H9 N O
SMILES:	Oc1ccc(N)cc1C
InChi:	InChI=1S/C7H9NO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,8H2,1H3
Definition date:	2013-07-30
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	4-amino-2-methylphenol

8ZE

8ZE
Name:	2,3-dihydro-1,4-benzodioxin-6-ylmethanol
Formula:	C9 H10 O3
SMILES:	O1c2c(OCC1)cc(cc2)CO
InChi:	InChI=1S/C9H10O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,10H,3-4,6H2
Definition date:	2013-07-31
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	2,3-dihydro-1,4-benzodioxin-6-ylmethanol

F4D

F4D
Name:	4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(oxy)]dibenzenecarboximidamide
Formula:	C25 H21 F N6 O4 S
SMILES:	Fc1ccc(cc1)S(=O)(=O)Nc4ccc(Oc2ccc(C(=[N@H])N)cc2)nc4Oc3ccc(C(=[N@H])N)cc3
InChi:	InChI=1S/C25H21FN6O4S/c26-17-5-11-20(12-6-17)37(33,34)32-21-13-14-22(35-18-7-1-15(2-8-18)23(27)28)31-25(21)36-19-9-3-16(4-10-19)24(29)30/h1-14,32H,(H3,27,28)(H3,29,30)
Definition date:	2013-09-08
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(oxy)]dibenzenecarboximidamide

1DK

1DK
Name:	{4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
Formula:	C26 H23 N O5 S
SMILES:	O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC(=O)O)C2c3cc(c(cc3C)C)C)c4sccc4
InChi:	InChI=1S/C26H23NO5S/c1-14-11-16(3)19(12-15(14)2)23-22(24(30)20-5-4-10-33-20)25(31)26(32)27(23)18-8-6-17(7-9-18)13-21(28)29/h4-12,23,31H,13H2,1-3H3,(H,28,29)/t23-/m1/s1
Definition date:	2012-12-11
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	{4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid

22H

22H
Name:	2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucitol
Formula:	C11 H22 N O11 P
SMILES:	O=P(OCC(O)C(O)C(OC(C(=O)O)C)C(NC(=O)C)CO)(O)O
InChi:	InChI=1S/C11H22NO11P/c1-5(11(17)18)23-10(7(3-13)12-6(2)14)9(16)8(15)4-22-24(19,20)21/h5,7-10,13,15-16H,3-4H2,1-2H3,(H,12,14)(H,17,18)(H2,19,20,21)/t5-,7+,8-,9-,10-/m1/s1
Definition date:	2013-08-23
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucitol

728

728
Name:	1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
Formula:	C20 H23 Br N4 O2
SMILES:	O=C(N2C(c1c(Br)cccc1)CCC2)CNC(=O)NCc3ccc(N)cc3
InChi:	InChI=1S/C20H23BrN4O2/c21-17-5-2-1-4-16(17)18-6-3-11-25(18)19(26)13-24-20(27)23-12-14-7-9-15(22)10-8-14/h1-2,4-5,7-10,18H,3,6,11-13,22H2,(H2,23,24,27)/t18-/m1/s1
Definition date:	2013-02-15
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl}urea

7B7

7B7
Name:	1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
Formula:	C21 H26 N4 O3
SMILES:	O=C(N2C(c1c(OC)cccc1)CCC2)CNC(=O)NCc3ccc(N)cc3
InChi:	InChI=1S/C21H26N4O3/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)/t18-/m1/s1
Definition date:	2013-02-15
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea

53Z

53Z
Name:	1-(4-aminobenzyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
Formula:	C14 H20 N4 O2
SMILES:	O=C(N1CCCC1)CNC(=O)NCc2ccc(N)cc2
InChi:	InChI=1S/C14H20N4O2/c15-12-5-3-11(4-6-12)9-16-14(20)17-10-13(19)18-7-1-2-8-18/h3-6H,1-2,7-10,15H2,(H2,16,17,20)
Definition date:	2013-02-15
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	1-(4-aminobenzyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea

M00

M00
Name:	N-[(2S)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
Formula:	C15 H19 N3 O3
SMILES:	O=C(NC(CC)CO)CCC2=Nc1c(cccc1)C(=O)N2
InChi:	InChI=1S/C15H19N3O3/c1-2-10(9-19)16-14(20)8-7-13-17-12-6-4-3-5-11(12)15(21)18-13/h3-6,10,19H,2,7-9H2,1H3,(H,16,20)(H,17,18,21)/t10-/m0/s1
Definition date:	2013-06-17
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	N-[(2S)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide

M7K

M7K
Name:	7-{2-[(3-fluorobenzyl)amino]ethyl}quinolin-2-amine
Formula:	C18 H18 F N3
SMILES:	Fc1cccc(c1)CNCCc2cc3nc(ccc3cc2)N
InChi:	InChI=1S/C18H18FN3/c19-16-3-1-2-14(10-16)12-21-9-8-13-4-5-15-6-7-18(20)22-17(15)11-13/h1-7,10-11,21H,8-9,12H2,(H2,20,22)
Definition date:	2013-10-09
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	7-{2-[(3-fluorobenzyl)amino]ethyl}quinolin-2-amine

M95

M95
Name:	(2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide
Formula:	C20 H19 N3 O3
SMILES:	O=C3N=C(C=CC(=O)NC(Cc1ccccc1)CO)Nc2ccccc23
InChi:	InChI=1S/C20H19N3O3/c24-13-15(12-14-6-2-1-3-7-14)21-19(25)11-10-18-22-17-9-5-4-8-16(17)20(26)23-18/h1-11,15,24H,12-13H2,(H,21,25)(H,22,23,26)/b11-10+/t15-/m0/s1
Definition date:	2013-06-17
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	(2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide

1V9

1V9
Name:	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide
Formula:	C20 H21 N3 O2
SMILES:	O=C(NC(c1ccccc1)CC)CCC3=Nc2c(cccc2)C(=O)N3
InChi:	InChI=1S/C20H21N3O2/c1-2-16(14-8-4-3-5-9-14)22-19(24)13-12-18-21-17-11-7-6-10-15(17)20(25)23-18/h3-11,16H,2,12-13H2,1H3,(H,22,24)(H,21,23,25)/t16-/m0/s1
Definition date:	2013-06-17
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide

1VA

1VA
Name:	N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
Formula:	C20 H21 N3 O3
SMILES:	O=C(NC(Cc1ccccc1)CO)CCC3=Nc2c(cccc2)C(=O)N3
InChi:	InChI=1S/C20H21N3O3/c24-13-15(12-14-6-2-1-3-7-14)21-19(25)11-10-18-22-17-9-5-4-8-16(17)20(26)23-18/h1-9,15,24H,10-13H2,(H,21,25)(H,22,23,26)/t15-/m0/s1
Definition date:	2013-06-17
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide

1VB

1VB
Name:	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
Formula:	C19 H20 N4 O4 S
SMILES:	O=S(=O)(N)c1ccc(cc1)C(NC(=O)CCC3=Nc2c(cccc2)C(=O)N3)C
InChi:	InChI=1S/C19H20N4O4S/c1-12(13-6-8-14(9-7-13)28(20,26)27)21-18(24)11-10-17-22-16-5-3-2-4-15(16)19(25)23-17/h2-9,12H,10-11H2,1H3,(H,21,24)(H2,20,26,27)(H,22,23,25)/t12-/m0/s1
Definition date:	2013-06-17
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide

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