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08R

08R
Name:	6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Formula:	C21 H30 N4 O2
SMILES:	O(CCNCc1ccccc1OC)C2C(CNC2)Cc3nc(N)cc(c3)C
InChi:	InChI=1S/C21H30N4O2/c1-15-9-18(25-21(22)10-15)11-17-13-24-14-20(17)27-8-7-23-12-16-5-3-4-6-19(16)26-2/h3-6,9-10,17,20,23-24H,7-8,11-14H2,1-2H3,(H2,22,25)/t17-,20+/m0/s1
Definition date:	2011-10-18
Last modified:	2012-03-09
Identifier:	6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

AXW

AXW
Name:	6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Formula:	C20 H27 F N4 O
SMILES:	Fc1ccccc1CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:	InChI=1S/C20H27FN4O/c1-14-8-17(25-20(22)9-14)10-16-12-24-13-19(16)26-7-6-23-11-15-4-2-3-5-18(15)21/h2-5,8-9,16,19,23-24H,6-7,10-13H2,1H3,(H2,22,25)/t16-,19+/m0/s1
Definition date:	2011-10-18
Last modified:	2012-03-09
Identifier:	6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

5N5

5N5
Name:	5'-amino-5'-deoxyadenosine
Formula:	C10 H14 N6 O3
SMILES:	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN)N
InChi:	InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
Definition date:	2012-01-06
Last modified:	2012-03-09
Identifier:	5'-amino-5'-deoxyadenosine

5NB

5NB
Name:	5'-amino-8-bromo-5'-deoxyadenosine
Formula:	C10 H13 Br N6 O3
SMILES:	Brc2nc1c(ncnc1n2C3OC(C(O)C3O)CN)N
InChi:	InChI=1S/C10H13BrN6O3/c11-10-16-4-7(13)14-2-15-8(4)17(10)9-6(19)5(18)3(1-12)20-9/h2-3,5-6,9,18-19H,1,12H2,(H2,13,14,15)/t3-,5-,6-,9-/m1/s1
Definition date:	2012-01-06
Last modified:	2012-03-09
Identifier:	5'-amino-8-bromo-5'-deoxyadenosine

I76

I76
Name:	3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C25 H22 Cl N5 O
SMILES:	Clc1cccc(c1)COc5ccc4cc(c3nn(c2ncnc(c23)N)C(C)C)ccc4c5
InChi:	InChI=1S/C25H22ClN5O/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)19-7-6-18-12-21(9-8-17(18)11-19)32-13-16-4-3-5-20(26)10-16/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29)
Definition date:	2011-12-23
Last modified:	2012-03-09
Identifier:	3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

0L8

0L8
Name:	2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-ol
Formula:	C17 H13 Br O3
SMILES:	Brc1cc(cc(c1c2ccc(O)cc2)c3ccoc3)CO
InChi:	InChI=1S/C17H13BrO3/c18-16-8-11(9-19)7-15(13-5-6-21-10-13)17(16)12-1-3-14(20)4-2-12/h1-8,10,19-20H,9H2
Definition date:	2012-02-10
Last modified:	2012-03-02
Identifier:	2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-ol

UPN

UPN
Name:	2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}prop-2-enoic acid
Formula:	C20 H29 N3 O19 P2
SMILES:	O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(OC(=C)C(=O)O)C3NC(=O)C)CO)O)O
InChi:	InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14+,15-,16-,17-,19-/m1/s1
Definition date:	2011-08-01
Last modified:	2012-03-02
Identifier:	2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}prop-2-enoic acid (non-preferred name)

UWN

UWN
Name:	[2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}
Formula:	C32 H43 N5 O2
SMILES:	O=C(N2CCC(N1CCCC1)CC2)c4ccc(c(Nc3ccccc3)c4)C(=O)N6CCC(N5CCCC5)CC6
InChi:	InChI=1S/C32H43N5O2/c38-31(36-20-12-27(13-21-36)34-16-4-5-17-34)25-10-11-29(30(24-25)33-26-8-2-1-3-9-26)32(39)37-22-14-28(15-23-37)35-18-6-7-19-35/h1-3,8-11,24,27-28,33H,4-7,12-23H2
Definition date:	2011-12-05
Last modified:	2012-03-02
Identifier:	[2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone}

MD3

MD3
Name:	N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cysteine
Formula:	C16 H15 N O5 S
SMILES:	O=C(O)C(=O)NC(C(=O)O)CSCc2ccc1c(cccc1)c2
InChi:	InChI=1S/C16H15NO5S/c18-14(16(21)22)17-13(15(19)20)9-23-8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,17,18)(H,19,20)(H,21,22)/t13-/m0/s1
Definition date:	2011-08-11
Last modified:	2012-03-02
Identifier:	N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cysteine

MD5

MD5
Name:	N-(carboxycarbonyl)-S-(3-nitrobenzyl)-L-cysteine
Formula:	C12 H12 N2 O7 S
SMILES:	O=[N+]([O-])c1cc(ccc1)CSCC(C(=O)O)NC(=O)C(=O)O
InChi:	InChI=1S/C12H12N2O7S/c15-10(12(18)19)13-9(11(16)17)6-22-5-7-2-1-3-8(4-7)14(20)21/h1-4,9H,5-6H2,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1
Definition date:	2011-08-11
Last modified:	2012-03-02
Identifier:	N-(carboxycarbonyl)-S-(3-nitrobenzyl)-L-cysteine

MD6

MD6
Name:	N-[(3-hydroxypyridin-2-yl)carbonyl]glycine
Formula:	C8 H8 N2 O4
SMILES:	O=C(c1ncccc1O)NCC(=O)O
InChi:	InChI=1S/C8H8N2O4/c11-5-2-1-3-9-7(5)8(14)10-4-6(12)13/h1-3,11H,4H2,(H,10,14)(H,12,13)
Definition date:	2011-08-11
Last modified:	2012-03-02
Identifier:	N-[(3-hydroxypyridin-2-yl)carbonyl]glycine

SVS

SVS
Name:	5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
Formula:	C18 H22 N6 O6 S
SMILES:	O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4ccccc4O
InChi:	InChI=1S/C18H22N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-4,8-9,12,14-15,18,23,25-27H,5-7H2,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
Definition date:	2011-04-12
Last modified:	2012-03-02
Identifier:	5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine

02P

02P
Name:	D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide
Formula:	C21 H26 Cl N4 O2
SMILES:	O=C(NCc1[n+](ccc(Cl)c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C21H25ClN4O2/c1-25-11-9-16(22)13-17(25)14-24-20(27)19-8-5-10-26(19)21(28)18(23)12-15-6-3-2-4-7-15/h2-4,6-7,9,11,13,18-19H,5,8,10,12,14,23H2,1H3/p+1/t18-,19+/m1/s1
Definition date:	2011-03-18
Last modified:	2012-03-02
Identifier:	D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide

EPZ

EPZ
Name:	(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid
Formula:	C20 H31 N3 O19 P2
SMILES:	O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(OC(C(=O)O)C)C3NC(=O)C)CO)O)O
InChi:	InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1
Definition date:	2011-07-12
Last modified:	2012-03-02
Identifier:	(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid (non-preferred name)

BPU

BPU
Name:	7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one
Formula:	C11 H7 Br N2 O
SMILES:	Brc1cc2c(cc1)n3c(C(=O)N2)ccc3
InChi:	InChI=1S/C11H7BrN2O/c12-7-3-4-9-8(6-7)13-11(15)10-2-1-5-14(9)10/h1-6H,(H,13,15)
Definition date:	2010-09-30
Last modified:	2012-02-27
Identifier:	7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one

0LH

0LH
Name:	2-(1H-indol-1-yl)ethanamine
Formula:	C10 H12 N2
SMILES:	c1cccc2c1ccn2CCN
InChi:	InChI=1S/C10H12N2/c11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8,11H2
Definition date:	2012-02-16
Last modified:	2012-02-24
Identifier:	2-(1H-indol-1-yl)ethanamine

KM0

KM0
Name:	8-(benzyloxy)-5-chloroquinoline
Formula:	C16 H12 Cl N O
SMILES:	Clc2ccc(OCc1ccccc1)c3ncccc23
InChi:	InChI=1S/C16H12ClNO/c17-14-8-9-15(16-13(14)7-4-10-18-16)19-11-12-5-2-1-3-6-12/h1-10H,11H2
Definition date:	2010-04-30
Last modified:	2012-02-24
Identifier:	8-(benzyloxy)-5-chloroquinoline

KM1

KM1
Name:	5-chloro-8-[(3-chlorobenzyl)oxy]quinoline
Formula:	C16 H11 Cl2 N O
SMILES:	Clc1cccc(c1)COc2ccc(Cl)c3cccnc23
InChi:	InChI=1S/C16H11Cl2NO/c17-12-4-1-3-11(9-12)10-20-15-7-6-14(18)13-5-2-8-19-16(13)15/h1-9H,10H2
Definition date:	2010-04-30
Last modified:	2012-02-24
Identifier:	5-chloro-8-[(3-chlorobenzyl)oxy]quinoline

K91

K91
Name:	4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol
Formula:	C15 H9 Cl2 N O2
SMILES:	Clc3cc(Oc1ccc(Cl)c2cccnc12)c(O)cc3
InChi:	InChI=1S/C15H9Cl2NO2/c16-9-3-5-12(19)14(8-9)20-13-6-4-11(17)10-2-1-7-18-15(10)13/h1-8,19H
Definition date:	2011-05-30
Last modified:	2012-02-24
Identifier:	4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol

RCS

RCS
Name:	triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfonamide rhenium(I)
Formula:	C16 H13 N2 O6 Re S
SMILES:	N[S](=O)(=O)c1ccc(CNC(=O)C23[Re]\|4\|5\|6(\|[C-]#[O+])(\|[C-]#[O+])(\|[C-]#[O+])\|C(=C2\|4)C\|5=C3\|6)cc1
InChi:	InChI=1S/C13H13N2O3S.3CO.Re/c14-19(17,18)12-7-5-10(6-8-12)9-15-13(16)11-3-1-2-4-11
Definition date:	2011-04-26
Last modified:	2012-02-24

S21

S21
Name:	4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
Formula:	C10 H6 F3 N O4
SMILES:	O=[N+]([O-])c1ccc(C(=O)CC(=O)C(F)(F)F)cc1
InChi:	InChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2
Definition date:	2010-04-30
Last modified:	2012-02-24
Identifier:	4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione

049

049
Name:	2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol
Formula:	C14 H19 N O3
SMILES:	O=C(NC(C(O)C1(OC1)C)Cc2ccccc2)C
InChi:	InChI=1S/C14H19NO3/c1-10(16)15-12(13(17)14(2)9-18-14)8-11-6-4-3-5-7-11/h3-7,12-13,17H,8-9H2,1-2H3,(H,15,16)/t12-,13+,14+/m0/s1
Definition date:	2011-11-18
Last modified:	2012-02-24
Identifier:	2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol

04C

04C
Name:	1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol
Formula:	C31 H44 N4 O7
SMILES:	O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(C)CO)Cc2ccc(OC)cc2)C)CN3CCOCC3
InChi:	InChI=1S/C31H44N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,29,36,38H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22+,26+,27+,29+/m1/s1
Definition date:	2011-12-29
Last modified:	2012-02-24
Identifier:	1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol

V1A

V1A
Name:	S-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate
Formula:	C8 H15 N2 O3 S2
SMILES:	ON1C(C(SS(=O)(=O)C)=NC1(C)C)(C)C
InChi:	InChI=1S/C8H16N2O3S2/c1-7(2)6(14-15(5,12)13)9-8(3,4)10(7)11/h11H,1-5H3
Definition date:	2009-11-09
Last modified:	2012-02-21
Identifier:	S-(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate

R1F

R1F
Name:	S-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
Formula:	C16 H22 N O3 S2
SMILES:	ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)c2ccccc2)(C)C
InChi:	InChI=1S/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3
Definition date:	2005-06-03
Last modified:	2012-02-21
Identifier:	S-[(1-hydroxy-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate

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