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2G2

2G2
Name:	L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
Formula:	C13 H22 N3 O12 P
SMILES:	O=P(OCC(NC(=O)CCC(C(=O)O)N)C(=O)O)(O)NC(C(=O)O)CCC(=O)O
InChi:	InChI=1S/C13H22N3O12P/c14-6(11(20)21)1-3-9(17)15-8(13(24)25)5-28-29(26,27)16-7(12(22)23)2-4-10(18)19/h6-8H,1-5,14H2,(H,15,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,16,26,27)/t6-,7-,8-/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine

2G4

2G4
Name:	N-[(S)-hydroxy(4-phenylbutoxy)phosphoryl]-L-glutamic acid
Formula:	C15 H22 N O7 P
SMILES:	O=C(O)C(NP(=O)(O)OCCCCc1ccccc1)CCC(=O)O
InChi:	InChI=1S/C15H22NO7P/c17-14(18)10-9-13(15(19)20)16-24(21,22)23-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,18)(H,19,20)(H2,16,21,22)/t13-/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(S)-hydroxy(4-phenylbutoxy)phosphoryl]-L-glutamic acid

2G5

2G5
Name:	N-[(S)-[(2S)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-L-glutamic acid
Formula:	C15 H19 N2 O10 P
SMILES:	O=C(NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)c1ccccc1
InChi:	InChI=1S/C15H19N2O10P/c18-12(19)7-6-10(14(21)22)17-28(25,26)27-8-11(15(23)24)16-13(20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,20)(H,18,19)(H,21,22)(H,23,24)(H2,17,25,26)/t10-,11-/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(S)-[(2S)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-L-glutamic acid

2GB

2GB
Name:	N-[(S)-(biphenyl-4-ylmethoxy)(hydroxy)phosphoryl]-L-glutamic acid
Formula:	C18 H20 N O7 P
SMILES:	O=C(O)C(NP(=O)(OCc1ccc(cc1)c2ccccc2)O)CCC(=O)O
InChi:	InChI=1S/C18H20NO7P/c20-17(21)11-10-16(18(22)23)19-27(24,25)26-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,20,21)(H,22,23)(H2,19,24,25)/t16-/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(S)-(biphenyl-4-ylmethoxy)(hydroxy)phosphoryl]-L-glutamic acid

2GR

2GR
Name:	N-[(S)-[2-(benzoylamino)ethoxy](hydroxy)phosphoryl]-L-glutamic acid
Formula:	C14 H19 N2 O8 P
SMILES:	O=C(NCCOP(=O)(O)NC(C(=O)O)CCC(=O)O)c1ccccc1
InChi:	InChI=1S/C14H19N2O8P/c17-12(18)7-6-11(14(20)21)16-25(22,23)24-9-8-15-13(19)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,19)(H,17,18)(H,20,21)(H2,16,22,23)/t11-/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(S)-[2-(benzoylamino)ethoxy](hydroxy)phosphoryl]-L-glutamic acid

2H9

2H9
Name:	N-[(S)-[(2R)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-L-glutamic acid
Formula:	C15 H19 N2 O10 P
SMILES:	O=C(NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=O)O)c1ccccc1
InChi:	InChI=1S/C15H19N2O10P/c18-12(19)7-6-10(14(21)22)17-28(25,26)27-8-11(15(23)24)16-13(20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,20)(H,18,19)(H,21,22)(H,23,24)(H2,17,25,26)/t10-,11+/m0/s1
Definition date:	2014-03-27
Last modified:	2015-05-15
Release date:	2015-05-20
Identifier:	N-[(S)-[(2R)-2-(benzoylamino)-2-carboxyethoxy](hydroxy)phosphoryl]-L-glutamic acid

3WB

3WB
Name:	(10,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium
Formula:	C40 H26 N12 Ru
SMILES:	n3c2ccc1nccnc1c2n(cc3)[Ru]9(n5c4c8c(c6nc7c(nc6c4ccc5)cc(cc7C)C)cccn89)nccc(nccn)cccncc
InChi:	InChI=1S/C20H14N4.2C10H6N4.Ru/c1-11-9-12(2)16-15(10-11)23-19-13-5-3-7-21-17(13)18-14(20(19)24-16)6-4-8-22-18
Definition date:	2014-11-25
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	(10,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium

XM0

XM0
Name:	INDAN-2-AMINE
Formula:	C9 H11 N
SMILES:	NC1Cc2ccccc2C1
InChi:	InChI=1S/C9H11N/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6,10H2
Definition date:	2015-03-02
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	2,3-dihydro-1H-inden-2-amine

K2T

K2T
Name:	6-methyl-1,3-benzothiazol-2-amine
Formula:	C8 H8 N2 S
SMILES:	n1c2ccc(cc2sc1N)C
InChi:	InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H2,9,10)
Definition date:	2015-02-12
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	6-methyl-1,3-benzothiazol-2-amine

TGX

TGX
Name:	7-methyl-2H-1,4-benzothiazin-3(4H)-one
Formula:	C9 H9 N O S
SMILES:	O=C1Nc2c(SC1)cc(cc2)C
InChi:	InChI=1S/C9H9NOS/c1-6-2-3-7-8(4-6)12-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)
Definition date:	2015-02-12
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	7-methyl-2H-1,4-benzothiazin-3(4H)-one

YPN

YPN
Name:	2-[(5-CHLORO-2-PYRIDYL)SULFANYL]ETHANOL
Formula:	C7 H8 Cl N O S
SMILES:	OCCSc1ccc(Cl)cn1
InChi:	InChI=1S/C7H8ClNOS/c8-6-1-2-7(9-5-6)11-4-3-10/h1-2,5,10H,3-4H2
Definition date:	2015-03-02
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	2-(5-chloranylpyridin-2-yl)sulfanylethanol

V2Z

V2Z
Name:	3-PROPYL-5-(3-PYRIDYL)-1H-PYRAZIN-2-ONE
Formula:	C12 H13 N3 O
SMILES:	CCCC1=NC(=CNC1=O)c2cccnc2
InChi:	InChI=1S/C12H13N3O/c1-2-4-10-12(16)14-8-11(15-10)9-5-3-6-13-7-9/h3,5-8H,2,4H2,1H3,(H,14,16)
Definition date:	2015-03-02
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	3-propyl-5-pyridin-3-yl-1H-pyrazin-2-one

42P

42P
Name:	(1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydroxymethyl)cyclopentane-1,2-diol
Formula:	C21 H26 Cl N5 O4 S
SMILES:	Clc4nc(nc(NC1CC(CO)C(O)C1O)c4c2nc3ccccc3s2)NCCCOC
InChi:	InChI=1S/C21H26ClN5O4S/c1-31-8-4-7-23-21-26-18(22)15(20-25-12-5-2-3-6-14(12)32-20)19(27-21)24-13-9-11(10-28)16(29)17(13)30/h2-3,5-6,11,13,16-17,28-30H,4,7-10H2,1H3,(H2,23,24,26,27)/t11-,13-,16-,17+/m1/s1
Definition date:	2015-01-22
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	(1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydroxymethyl)cyclopentane-1,2-diol

TII

TII
Name:	(5R)-1-methyl-7-[5-(propan-2-yloxy)pyridin-3-yl]-1,7-diazaspiro[4.4]nonane
Formula:	C16 H25 N3 O
SMILES:	CN1CCCC12CN(CC2)c3cc(OC(C)C)cnc3
InChi:	InChI=1S/C16H25N3O/c1-13(2)20-15-9-14(10-17-11-15)19-8-6-16(12-19)5-4-7-18(16)3/h9-11,13H,4-8,12H2,1-3H3/t16-/m1/s1
Definition date:	2015-04-30
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	(5R)-1-methyl-7-[5-(propan-2-yloxy)pyridin-3-yl]-1,7-diazaspiro[4.4]nonane

KJU

KJU
Name:	6-chloro-2H-1,4-benzoxazin-3(4H)-one
Formula:	C8 H6 Cl N O2
SMILES:	Clc2ccc1OCC(=O)Nc1c2
InChi:	InChI=1S/C8H6ClNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
Definition date:	2015-02-12
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	6-chloro-2H-1,4-benzoxazin-3(4H)-one

JF6

JF6
Name:	4-PHENYL-1,2,5-OXADIAZOL-3-AMINE
Formula:	C8 H7 N3 O
SMILES:	n1onc(N)c1c2ccccc2
InChi:	InChI=1S/C8H7N3O/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
Definition date:	2015-02-11
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	4-phenyl-1,2,5-oxadiazol-3-amine

KWB

KWB
Name:	5-cyclohexyl-2-hydroxybenzoate
Formula:	C13 H15 O3
SMILES:	[O-]C(=O)c1cc(ccc1O)C2CCCCC2
InChi:	InChI=1S/C13H16O3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h6-9,14H,1-5H2,(H,15,16)/p-1
Definition date:	2015-02-12
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	5-cyclohexyl-2-hydroxybenzoate

JRB

JRB
Name:	2-PIPERAZIN-1-YL-ANILINE
Formula:	C10 H15 N3
SMILES:	c1c(c(ccc1)N2CCNCC2)N
InChi:	InChI=1S/C10H15N3/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2
Definition date:	2014-12-04
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	2-(piperazin-1-yl)aniline

5DQ

5DQ
Name:	N-CYCLOPENTYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE-7-SULFONAMIDE
Formula:	C18 H17 F3 N4 O2 S
SMILES:	FC(F)(F)c1ccc(cc1)c2[nH]c3c(nccc3[S](=O)(=O)NC4CCCC4)n2
InChi:	InChI=1S/C18H17F3N4O2S/c19-18(20,21)12-7-5-11(6-8-12)16-23-15-14(9-10-22-17(15)24-16)28(26,27)25-13-3-1-2-4-13/h5-10,13,25H,1-4H2,(H,22,23,24)
Definition date:	2015-03-08
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridine-7-sulfonamide

LWS

LWS
Name:	7-fluoranyl-3,3-dimethyl-5-(1-methylpyrrol-2-yl)-1H-indol-2-one
Formula:	C15 H15 F N2 O
SMILES:	Cn1cccc1c2cc(F)c3NC(=O)C(C)(C)c3c2
InChi:	InChI=1S/C15H15FN2O/c1-15(2)10-7-9(12-5-4-6-18(12)3)8-11(16)13(10)17-14(15)19/h4-8H,1-3H3,(H,17,19)
Definition date:	2015-03-09
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	7-fluoranyl-3,3-dimethyl-5-(1-methylpyrrol-2-yl)-1H-indol-2-one

MVJ

MVJ
Name:	5-cyclohexylspiro[1H-indole-3,4'-oxane]-2-one
Formula:	C18 H23 N O2
SMILES:	O=C1Nc2ccc(cc2C13CCOCC3)C4CCCCC4
InChi:	InChI=1S/C18H23NO2/c20-17-18(8-10-21-11-9-18)15-12-14(6-7-16(15)19-17)13-4-2-1-3-5-13/h6-7,12-13H,1-5,8-11H2,(H,19,20)
Definition date:	2015-03-09
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	5-cyclohexylspiro[1H-indole-3,4'-oxane]-2-one

33K

33K
Name:	N-benzyl-N-(carboxymethyl)glycyl-L-histidine
Formula:	C17 H20 N4 O5
SMILES:	O=C(O)CN(Cc1ccccc1)CC(=O)NC(C(=O)O)Cc2cncn2
InChi:	InChI=1S/C17H20N4O5/c22-15(20-14(17(25)26)6-13-7-18-11-19-13)9-21(10-16(23)24)8-12-4-2-1-3-5-12/h1-5,7,11,14H,6,8-10H2,(H,18,19)(H,20,22)(H,23,24)(H,25,26)/t14-/m0/s1
Definition date:	2014-06-09
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N-benzyl-N-(carboxymethyl)glycyl-L-histidine

37W

37W
Name:	5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid
Formula:	C19 H22 N2 O4 S
SMILES:	O=C(Nc1sc(c(c1C(=O)N)c2ccc(c(c2)C)C)C)CCCC(=O)O
InChi:	InChI=1S/C19H22N2O4S/c1-10-7-8-13(9-11(10)2)16-12(3)26-19(17(16)18(20)25)21-14(22)5-4-6-15(23)24/h7-9H,4-6H2,1-3H3,(H2,20,25)(H,21,22)(H,23,24)
Definition date:	2014-07-02
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid

3C6

3C6
Name:	N~2~-[4-(pyridin-3-yl)benzoyl]-L-lysinamide
Formula:	C18 H22 N4 O2
SMILES:	O=C(N)C(NC(=O)c2ccc(c1cccnc1)cc2)CCCCN
InChi:	InChI=1S/C18H22N4O2/c19-10-2-1-5-16(17(20)23)22-18(24)14-8-6-13(7-9-14)15-4-3-11-21-12-15/h3-4,6-9,11-12,16H,1-2,5,10,19H2,(H2,20,23)(H,22,24)/t16-/m0/s1
Definition date:	2014-07-25
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N~2~-[4-(pyridin-3-yl)benzoyl]-L-lysinamide

3D0

3D0
Name:	N-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-L-allothreonyl-D-phenylalaninamide
Formula:	C30 H45 N7 O6
SMILES:	O=C(N)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C)CCCCN)COCc1cccnc1)C(O)C)Cc2ccccc2
InChi:	InChI=1S/C30H45N7O6/c1-20(38)27(30(42)37-26(28(32)40)15-22-9-4-3-5-10-22)34-17-24(19-43-18-23-11-8-14-33-16-23)36-29(41)25(35-21(2)39)12-6-7-13-31/h3-5,8-11,14,16,20,24-27,34,38H,6-7,12-13,15,17-19,31H2,1-2H3,(H2,32,40)(H,35,39)(H,36,41)(H,37,42)/t20-,24-,25+,26+,27-/m0/s1
Definition date:	2014-07-28
Last modified:	2015-05-08
Release date:	2015-05-13
Identifier:	N-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-L-allothreonyl-D-phenylalaninamide

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