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62D

62D
Name:	6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:	C12 H14 N6 O
SMILES:	O=C2c3cc1nc(NC)nc1cc3N=C(NCC)N2
InChi:	InChI=1S/C12H14N6O/c1-3-14-12-15-7-5-9-8(16-11(13-2)17-9)4-6(7)10(19)18-12/h4-5H,3H2,1-2H3,(H2,13,16,17)(H2,14,15,18,19)
Definition date:	2011-09-13
Last modified:	2012-07-13
Identifier:	6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

JKF

JKF
Name:	6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one
Formula:	C28 H22 Cl F2 N3 O2
SMILES:	Clc1ccc(cc1)C(OC)(c4ccc2c(C(=CC(=O)N2C)c3c(F)cccc3F)c4)c5cncn5C
InChi:	InChI=1S/C28H22ClF2N3O2/c1-33-16-32-15-25(33)28(36-3,17-7-10-19(29)11-8-17)18-9-12-24-20(13-18)21(14-26(35)34(24)2)27-22(30)5-4-6-23(27)31/h4-16H,1-3H3/t28-/m1/s1
Definition date:	2011-09-07
Last modified:	2012-07-06
Identifier:	6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one

WF3

WF3
Name:	methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
Formula:	C22 H19 F3 N2 O4
SMILES:	O=C(OC)C(=COC)c1ccccc1COc2nc3ccc(cc3nc2C(F)(F)F)C
InChi:	InChI=1S/C22H19F3N2O4/c1-13-8-9-17-18(10-13)26-19(22(23,24)25)20(27-17)31-11-14-6-4-5-7-15(14)16(12-29-2)21(28)30-3/h4-10,12H,11H2,1-3H3/b16-12+
Definition date:	2011-08-30
Last modified:	2012-06-29
Identifier:	methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate

LHO

LHO
Name:	2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methylisoquinoline-1(2H)-thione
Formula:	C15 H18 N O6 P S
SMILES:	O=P(O)(O)OCC3OC(N2C(=S)c1c(cc(cc1)C)C=C2)CC3O
InChi:	InChI=1S/C15H18NO6PS/c1-9-2-3-11-10(6-9)4-5-16(15(11)24)14-7-12(17)13(22-14)8-21-23(18,19)20/h2-6,12-14,17H,7-8H2,1H3,(H2,18,19,20)/t12-,13+,14+/m0/s1
Definition date:	2011-08-19
Last modified:	2012-06-29
Identifier:	2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methylisoquinoline-1(2H)-thione

KLH

KLH
Name:	N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide
Formula:	C13 H18 N2 O4 S
SMILES:	O=C(NO)C2N(S(=O)(=O)CCc1ccccc1)CCC2
InChi:	InChI=1S/C13H18N2O4S/c16-13(14-17)12-7-4-9-15(12)20(18,19)10-8-11-5-2-1-3-6-11/h1-3,5-6,12,17H,4,7-10H2,(H,14,16)/t12-/m1/s1
Definition date:	2011-05-05
Last modified:	2012-06-29
Identifier:	N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide

AEK

AEK
Name:	4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:	C18 H24 N6 O
SMILES:	O=C2c3cc1nc(NC)nc1c(c3N=CN2)CCNCC4CCCC4
InChi:	InChI=1S/C18H24N6O/c1-19-18-23-14-8-13-15(21-10-22-17(13)25)12(16(14)24-18)6-7-20-9-11-4-2-3-5-11/h8,10-11,20H,2-7,9H2,1H3,(H2,19,23,24)(H,21,22,25)
Definition date:	2011-07-12
Last modified:	2012-06-22
Identifier:	4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

0TO

0TO
Name:	N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
Formula:	C16 H14 Cl N3 O2
SMILES:	Clc1cccc(c1)Nc3ncnc2c3cc(OC)c(OC)c2
InChi:	InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
Definition date:	2012-06-08
Last modified:	2012-06-15
Identifier:	N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine

B01

B01
Name:	D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide
Formula:	C20 H23 Cl N4 O2
SMILES:	O=C(NCc1nccc(Cl)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C20H23ClN4O2/c21-15-8-9-23-16(12-15)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1
Definition date:	2011-06-22
Last modified:	2012-06-15
Identifier:	D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide

B03

B03
Name:	D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide
Formula:	C20 H24 N4 O2
SMILES:	O=C(NCc1ncccc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C20H24N4O2/c21-17(13-15-7-2-1-3-8-15)20(26)24-12-6-10-18(24)19(25)23-14-16-9-4-5-11-22-16/h1-5,7-9,11,17-18H,6,10,12-14,21H2,(H,23,25)/t17-,18+/m1/s1
Definition date:	2011-06-22
Last modified:	2012-06-15
Identifier:	D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide

B04

B04
Name:	D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide
Formula:	C21 H27 N4 O2
SMILES:	O=C(NCc1[n+](cccc1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C21H26N4O2/c1-24-12-6-5-10-17(24)15-23-20(26)19-11-7-13-25(19)21(27)18(22)14-16-8-3-2-4-9-16/h2-6,8-10,12,18-19H,7,11,13-15,22H2,1H3/p+1/t18-,19+/m1/s1
Definition date:	2011-06-22
Last modified:	2012-06-15
Identifier:	D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide

P05

P05
Name:	D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide
Formula:	C20 H24 N4 O2
SMILES:	O=C(NCc1ccncc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C20H24N4O2/c21-17(13-15-5-2-1-3-6-15)20(26)24-12-4-7-18(24)19(25)23-14-16-8-10-22-11-9-16/h1-3,5-6,8-11,17-18H,4,7,12-14,21H2,(H,23,25)/t17-,18+/m1/s1
Definition date:	2011-07-26
Last modified:	2012-06-15
Identifier:	D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide

P97

P97
Name:	D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide
Formula:	C20 H23 Cl N4 O2
SMILES:	O=C(NCc1c(Cl)ccnc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C20H23ClN4O2/c21-16-8-9-23-12-15(16)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1
Definition date:	2011-06-21
Last modified:	2012-06-15
Identifier:	D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide

SSF

SSF
Name:	2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid
Formula:	C18 H16 N2 O4
SMILES:	O=C(O)c1c(N)ccc(c1)C(=O)c2c(c(OC)c3ccccn23)C
InChi:	InChI=1S/C18H16N2O4/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23/h3-9H,19H2,1-2H3,(H,22,23)
Definition date:	2011-06-02
Last modified:	2012-06-01
Identifier:	2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid

0Q5

0Q5
Name:	4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide
Formula:	C36 H44 N4 O5 S Si
SMILES:	O=S(=O)(NC(=O)c5ccc(c1c(n(nc1CO)c2ccccc2)CCCC)c(C(=O)N4Cc3ccccc3CC4)c5)CC[Si](C)(C)C
InChi:	InChI=1S/C36H44N4O5SSi/c1-5-6-16-33-34(32(25-41)37-40(33)29-14-8-7-9-15-29)30-18-17-27(35(42)38-46(44,45)21-22-47(2,3)4)23-31(30)36(43)39-20-19-26-12-10-11-13-28(26)24-39/h7-15,17-18,23,41H,5-6,16,19-22,24-25H2,1-4H3,(H,38,42)
Definition date:	2012-04-09
Last modified:	2012-06-01
Identifier:	4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide

5SI

5SI
Name:	2-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-6-methylisoquinoline-1(2H)-thione
Formula:	C15 H20 N O12 P3 S
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=S)c1c(cc(cc1)C)C=C2)CC3O
InChi:	InChI=1S/C15H20NO12P3S/c1-9-2-3-11-10(6-9)4-5-16(15(11)32)14-7-12(17)13(26-14)8-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-6,12-14,17H,7-8H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/t12-,13+,14+/m0/s1
Definition date:	2011-07-29
Last modified:	2012-06-01
Identifier:	2-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-6-methylisoquinoline-1(2H)-thione

0JK

0JK
Name:	5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
Formula:	C21 H17 N5 O
SMILES:	O=C4c1c(nnn1Cc3cc2cccnc2cc3)CCN4c5ccccc5
InChi:	InChI=1S/C21H17N5O/c27-21-20-19(10-12-25(21)17-6-2-1-3-7-17)23-24-26(20)14-15-8-9-18-16(13-15)5-4-11-22-18/h1-9,11,13H,10,12,14H2
Definition date:	2012-01-23
Last modified:	2012-05-25
Identifier:	5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one

0JL

0JL
Name:	3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
Formula:	C23 H22 N6 O3 S
SMILES:	O=C4c1c(nnn1C(c3cc2cc(OCCOC)cnc2cc3)C)C=CN4c5snc(c5)C
InChi:	InChI=1S/C23H22N6O3S/c1-14-10-21(33-26-14)28-7-6-20-22(23(28)30)29(27-25-20)15(2)16-4-5-19-17(11-16)12-18(13-24-19)32-9-8-31-3/h4-7,10-13,15H,8-9H2,1-3H3/t15-/m0/s1
Definition date:	2012-01-23
Last modified:	2012-05-25
Identifier:	3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one

0S5

0S5
Name:	N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl]-L-prolinamide
Formula:	C22 H29 N3 O5
SMILES:	O=C(NC(=O)c1ccccc1)C3N(C(=O)C(CC2CCCC2)CN(O)C=O)CCC3
InChi:	InChI=1S/C22H29N3O5/c26-15-24(30)14-18(13-16-7-4-5-8-16)22(29)25-12-6-11-19(25)21(28)23-20(27)17-9-2-1-3-10-17/h1-3,9-10,15-16,18-19,30H,4-8,11-14H2,(H,23,27,28)/t18-,19+/m1/s1
Definition date:	2012-05-16
Last modified:	2012-05-25
Identifier:	N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl]-L-prolinamide

RKT

RKT
Name:	pyrazino[2,3-f]quinoxaline
Formula:	C10 H6 N4
SMILES:	n1c3c(ncc1)ccc2nccnc23
InChi:	InChI=1S/C10H6N4/c1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9/h1-6H
Definition date:	2011-06-09
Last modified:	2012-05-25
Identifier:	pyrazino[2,3-f]quinoxaline

0OY

0OY
Name:	(4-hydroxyphenyl)(morpholin-4-yl)methanone
Formula:	C11 H13 N O3
SMILES:	O=C(c1ccc(O)cc1)N2CCOCC2
InChi:	InChI=1S/C11H13NO3/c13-10-3-1-9(2-4-10)11(14)12-5-7-15-8-6-12/h1-4,13H,5-8H2
Definition date:	2012-04-04
Last modified:	2012-05-18
Identifier:	(4-hydroxyphenyl)(morpholin-4-yl)methanone

0QY

0QY
Name:	N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prolinamide
Formula:	C21 H21 N5 O
SMILES:	O=C(Nc2ccc1nc(nc1c2)Cc4c3ccccc3nc4)C5NCCC5
InChi:	InChI=1S/C21H21N5O/c27-21(18-6-3-9-22-18)24-14-7-8-17-19(11-14)26-20(25-17)10-13-12-23-16-5-2-1-4-15(13)16/h1-2,4-5,7-8,11-12,18,22-23H,3,6,9-10H2,(H,24,27)(H,25,26)/t18-/m0/s1
Definition date:	2012-04-18
Last modified:	2012-05-18
Identifier:	N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prolinamide

LT4

LT4
Name:	Norepinephrine
Formula:	C8 H11 N O3
SMILES:	Oc1ccc(cc1O)C(O)CN
InChi:	InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
Synonyms:	Noradrenaline
Definition date:	2009-05-08
Last modified:	2012-05-16
Identifier:	4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

0O5

0O5
Name:	4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
Formula:	C23 H25 N3 O2
SMILES:	O=C(NCCN1CCOCC1)c4ccc(c3nc(cc2c3cccc2)C)cc4
InChi:	InChI=1S/C23H25N3O2/c1-17-16-20-4-2-3-5-21(20)22(25-17)18-6-8-19(9-7-18)23(27)24-10-11-26-12-14-28-15-13-26/h2-9,16H,10-15H2,1H3,(H,24,27)
Definition date:	2012-03-29
Last modified:	2012-05-11
Identifier:	4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

7PQ

7PQ
Name:	4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide
Formula:	C24 H27 N3 O2
SMILES:	O=C(NCCN1CCOCC1)c4ccc(c3c2ccccc2ccc3CN)cc4
InChi:	InChI=1S/C24H27N3O2/c25-17-21-10-5-18-3-1-2-4-22(18)23(21)19-6-8-20(9-7-19)24(28)26-11-12-27-13-15-29-16-14-27/h1-10H,11-17,25H2,(H,26,28)
Definition date:	2012-03-29
Last modified:	2012-05-11
Identifier:	4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide

ITE

ITE
Name:	2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:	C10 H9 N5 O
SMILES:	O=C2c3cc1nc(nc1cc3N=CN2)NC
InChi:	InChI=1S/C10H9N5O/c1-11-10-14-7-2-5-6(3-8(7)15-10)12-4-13-9(5)16/h2-4H,1H3,(H2,11,14,15)(H,12,13,16)
Definition date:	2011-05-27
Last modified:	2012-05-11
Identifier:	2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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