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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)

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

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

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

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

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

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

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

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

HN0

HN0
Name:	2'-deoxy-N-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]guanosine 5'-(dihydrogen phosphate)
Formula:	C19 H30 N5 O9 P
SMILES:	O=P(O)(O)OCC4OC(n1c2N=C(NC(=O)c2nc1)NC3C(OC(O)C3)CCCCC)CC4O
InChi:	InChI=1S/C19H30N5O9P/c1-2-3-4-5-12-10(6-15(26)33-12)21-19-22-17-16(18(27)23-19)20-9-24(17)14-7-11(25)13(32-14)8-31-34(28,29)30/h9-15,25-26H,2-8H2,1H3,(H2,28,29,30)(H2,21,22,23,27)/t10-,11-,12-,13+,14+,15+/m0/s1
Definition date:	2011-08-15
Last modified:	2012-02-20
Identifier:	2'-deoxy-N-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]guanosine 5'-(dihydrogen phosphate)

S05

S05
Name:	3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone
Formula:	C18 H22 N4 O
SMILES:	O=C(N2c1ccccc1CCC2)N4CCC(c3cncn3)CC4
InChi:	InChI=1S/C18H22N4O/c23-18(22-9-3-5-15-4-1-2-6-17(15)22)21-10-7-14(8-11-21)16-12-19-13-20-16/h1-2,4,6,12-14H,3,5,7-11H2,(H,19,20)
Definition date:	2011-02-18
Last modified:	2012-02-17
Identifier:	3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperidin-1-yl]methanone

WYQ

WYQ
Name:	propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate
Formula:	C21 H27 N5 O6 S
SMILES:	O=C(OC(C)C)NS(=O)(=O)c3cc(C1=Nc2c(C(=O)N1)n(nc2CCC)C)c(OCC)cc3
InChi:	InChI=1S/C21H27N5O6S/c1-6-8-15-17-18(26(5)24-15)20(27)23-19(22-17)14-11-13(9-10-16(14)31-7-2)33(29,30)25-21(28)32-12(3)4/h9-12H,6-8H2,1-5H3,(H,25,28)(H,22,23,27)
Definition date:	2012-01-06
Last modified:	2012-02-17
Identifier:	propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate

NK7

NK7
Name:	4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide
Formula:	C27 H26 F6 N4 O3 S
SMILES:	O=S(=O)(N(C2C(NCc1ccc(cc1)C(F)(F)F)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4
InChi:	InChI=1S/C27H26F6N4O3S/c28-26(29,30)20-7-1-17(2-8-20)13-36-23-14-35-15-24(23)37(16-18-3-9-21(10-4-18)27(31,32)33)41(39,40)22-11-5-19(6-12-22)25(34)38/h1-12,23-24,35-36H,13-16H2,(H2,34,38)/t23-,24-/m0/s1
Definition date:	2011-03-03
Last modified:	2012-02-17
Identifier:	4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide

NK8

NK8
Name:	4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
Formula:	C27 H28 F3 N5 O4 S
SMILES:	O=S(=O)(N(C2C(NCc1ccc(C(=O)N)cc1)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4
InChi:	InChI=1S/C27H28F3N5O4S/c28-27(29,30)21-9-3-18(4-10-21)16-35(40(38,39)22-11-7-20(8-12-22)26(32)37)24-15-33-14-23(24)34-13-17-1-5-19(6-2-17)25(31)36/h1-12,23-24,33-34H,13-16H2,(H2,31,36)(H2,32,37)/t23-,24-/m0/s1
Definition date:	2011-03-04
Last modified:	2012-02-17
Identifier:	4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide

NK9

NK9
Name:	4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
Formula:	C26 H27 F3 N4 O5 S
SMILES:	O=S(=O)(N(C2C(NCc1cc(O)cc(O)c1)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4
InChi:	InChI=1S/C26H27F3N4O5S/c27-26(28,29)19-5-1-16(2-6-19)15-33(39(37,38)22-7-3-18(4-8-22)25(30)36)24-14-31-13-23(24)32-12-17-9-20(34)11-21(35)10-17/h1-11,23-24,31-32,34-35H,12-15H2,(H2,30,36)/t23-,24-/m0/s1
Definition date:	2011-03-04
Last modified:	2012-02-17
Identifier:	4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide

GAV

GAV
Name:	GUANOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE
Formula:	C10 H16 N5 O13 P3 S
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(S)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
InChi:	InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-31(24,32)28-30(22,23)27-29(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,32)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-,31-/m1/s1
Definition date:	2007-05-15
Last modified:	2012-02-17
Identifier:	5'-O-[(R)-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}(sulfanyl)phosphoryl]guanosine

08L

08L
Name:	(2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic acid
Formula:	C36 H46 N8 O8
SMILES:	O=C(O)C1NC(=O)C=CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC1)CCCNC(=O)c2nccnc2)Cc3ccccc3)CC4CCCCC4
InChi:	InChI=1S/C36H46N8O8/c45-30-13-14-31(46)42-27(20-23-8-3-1-4-9-23)34(49)44-28(21-24-10-5-2-6-11-24)35(50)43-25(32(47)40-17-15-26(41-30)36(51)52)12-7-16-39-33(48)29-22-37-18-19-38-29/h2,5-6,10-11,13-14,18-19,22-23,25-28H,1,3-4,7-9,12,15-17,20-21H2,(H,39,48)(H,40,47)(H,41,45)(H,42,46)(H,43,50)(H,44,49)(H,51,52)/b14-13-/t25-,26-,27-,28-/m0/s1
Definition date:	2011-10-13
Last modified:	2012-02-17
Identifier:	(2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic acid

08X

08X
Name:	(2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide
Formula:	C38 H49 N9 O7
SMILES:	O=C1NC(C(=O)NC(C(=O)NCCC(C(=O)N)NC(=O)C=CC(=O)NC1CC=Cc2ccccc2)CCCNC(=O)c3nccnc3)CC4CCCCC4
InChi:	InChI=1S/C38H49N9O7/c39-34(50)27-18-20-43-35(51)28(15-8-19-42-36(52)31-24-40-21-22-41-31)46-38(54)30(23-26-11-5-2-6-12-26)47-37(53)29(45-33(49)17-16-32(48)44-27)14-7-13-25-9-3-1-4-10-25/h1,3-4,7,9-10,13,16-17,21-22,24,26-30H,2,5-6,8,11-12,14-15,18-20,23H2,(H2,39,50)(H,42,52)(H,43,51)(H,44,48)(H,45,49)(H,46,54)(H,47,53)/b13-7+,17-16-/t27-,28-,29-,30-/m0/s1
Definition date:	2011-10-27
Last modified:	2012-02-17
Identifier:	(2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-[(2E)-3-phenylprop-2-en-1-yl]-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide

FT1

FT1
Name:	4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde
Formula:	C13 H8 Cl2 O3
SMILES:	Clc2cc(Cl)ccc2Oc1ccc(C=O)cc1O
InChi:	InChI=1S/C13H8Cl2O3/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-7,17H
Definition date:	2010-02-25
Last modified:	2012-02-15
Identifier:	4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde

N4I

N4I
Name:	4-({(3S,4S)-4-[(3-hydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
Formula:	C26 H27 F3 N4 O4 S
SMILES:	O=S(=O)(N(C2C(NCc1cccc(O)c1)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4
InChi:	InChI=1S/C26H27F3N4O4S/c27-26(28,29)20-8-4-17(5-9-20)16-33(38(36,37)22-10-6-19(7-11-22)25(30)35)24-15-31-14-23(24)32-13-18-2-1-3-21(34)12-18/h1-12,23-24,31-32,34H,13-16H2,(H2,30,35)/t23-,24-/m0/s1
Definition date:	2011-02-21
Last modified:	2012-02-10
Identifier:	4-({(3S,4S)-4-[(3-hydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide

YR4

YR4
Name:	(2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol
Formula:	C29 H44 O5
SMILES:	O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC)C(CO)CCO
InChi:	InChI=1S/C29H44O5/c1-8-29(9-2,23-11-13-26(21(4)17-23)34-24(18-31)14-15-30)22-10-12-25(20(3)16-22)33-19-27(32)28(5,6)7/h10-13,16-17,24,27,30-32H,8-9,14-15,18-19H2,1-7H3/t24-,27+/m1/s1
Definition date:	2011-02-18
Last modified:	2012-02-10
Identifier:	(2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol

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