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690

690
Name:	5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
Formula:	C29 H28 B F N2 O6 S
SMILES:	O=S(=O)(N(c3c(cc1c(oc(c1C(=O)NC)c2ccc(F)cc2)c3)C4CC4)CCC6OB(O)c5ccccc56)C
InChi:	InChI=1S/C29H28BFN2O6S/c1-32-29(34)27-22-15-21(17-7-8-17)24(16-26(22)38-28(27)18-9-11-19(31)12-10-18)33(40(2,36)37)14-13-25-20-5-3-4-6-23(20)30(35)39-25/h3-6,9-12,15-17,25,35H,7-8,13-14H2,1-2H3,(H,32,34)/t25-/m1/s1
Definition date:	2013-04-26
Last modified:	2013-05-03
Release date:	2013-05-08
Identifier:	5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide

1LW

1LW
Name:	5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine
Formula:	C11 H12 N2 S
SMILES:	n1c3c(c(c2c1scc2)N)CCCC3
InChi:	InChI=1S/C11H12N2S/c12-10-7-3-1-2-4-9(7)13-11-8(10)5-6-14-11/h5-6H,1-4H2,(H2,12,13)
Definition date:	2013-03-24
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine

1LZ

1LZ
Name:	1H-pyrrolo[3,2-b]pyridin-6-ylmethanol
Formula:	C8 H8 N2 O
SMILES:	n1cc(cc2c1ccn2)CO
InChi:	InChI=1S/C8H8N2O/c11-5-6-3-8-7(10-4-6)1-2-9-8/h1-4,9,11H,5H2
Definition date:	2013-03-25
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	1H-pyrrolo[3,2-b]pyridin-6-ylmethanol

1MJ

1MJ
Name:	1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde
Formula:	C8 H6 N2 O
SMILES:	O=Cc1cc2c(nc1)ccn2
InChi:	InChI=1S/C8H6N2O/c11-5-6-3-8-7(10-4-6)1-2-9-8/h1-5,9H
Definition date:	2013-03-29
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde

IQ6

IQ6
Name:	6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
Formula:	C18 H19 Cl N4
SMILES:	Clc4nc(NC1CCCCC1)cc(c3c2cccnc2nc3)c4
InChi:	InChI=1S/C18H19ClN4/c19-16-9-12(15-11-21-18-14(15)7-4-8-20-18)10-17(23-16)22-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,20,21)(H,22,23)
Definition date:	2013-01-24
Last modified:	2013-04-19
Release date:	2013-04-24
Identifier:	6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

T28

T28
Name:	11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine
Formula:	C15 H13 Br N4
SMILES:	Brc3cc4c2c1nc(ncc1CCCc2nc4cc3)N
InChi:	InChI=1S/C15H13BrN4/c16-9-4-5-11-10(6-9)13-12(19-11)3-1-2-8-7-18-15(17)20-14(8)13/h4-7,19H,1-3H2,(H2,17,18,20)
Definition date:	2013-01-11
Last modified:	2013-04-12
Release date:	2013-04-17
Identifier:	11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine

1JE

1JE
Name:	[(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
Formula:	C16 H17 Cl2 N O3
SMILES:	O=C(O)CC3(OCCc2c3nc1c(Cl)ccc(Cl)c12)CCC
InChi:	InChI=1S/C16H17Cl2NO3/c1-2-6-16(8-12(20)21)15-9(5-7-22-16)13-10(17)3-4-11(18)14(13)19-15/h3-4,19H,2,5-8H2,1H3,(H,20,21)/t16-/m1/s1
Definition date:	2013-02-15
Last modified:	2013-04-12
Release date:	2013-04-17
Identifier:	[(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid

574

574
Name:	[(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phenyl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphite
Formula:	C18 H22 B N6 O8 P
SMILES:	O1B(OC4C1C(OC4n2c3ncnc(N)c3nc2)COP(O)O)c5ccccc5C(O)CN
InChi:	InChI=1S/C18H22BN6O7P/c20-5-11(26)9-3-1-2-4-10(9)19-31-14-12(6-29-33(27)28)30-18(15(14)32-19)25-8-24-13-16(21)22-7-23-17(13)25/h1-4,7-8,11-12,14-15,18,26-28H,5-6,20H2,(H2,21,22,23)/t11-,12-,14-,15-,18-/m1/s1
Definition date:	2013-01-21
Last modified:	2013-04-12
Release date:	2013-04-17
Identifier:	[(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phenyl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphite

DJF

DJF
Name:	[(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
Formula:	C20 H24 B N5 O10 P
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6cccc(OCCCO)c56)O[CH]34
InChi:	InChI=1S/C20H22BN5O9P/c22-18-15-19(24-9-23-18)26(10-25-15)20-17-16(13(33-20)8-32-36(28)29)34-21(35-17)14-11(7-31-21)3-1-4-12(14)30-6-2-5-27/h1,3-4,9-10,13,16-17,20,27H,2,5-8H2,(H2,22,23,24)/q-1/t13-,16-,17-,20-,21+/m1/s1
Definition date:	2013-01-21
Last modified:	2013-04-12
Release date:	2013-04-17
Identifier:	[(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate

0U0

0U0
Name:	3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine
Formula:	C18 H15 N11
SMILES:	n2c1cccnn1c(c2Nc3nncc3)c5nc(nc(Nc4nccnc4)c5)C
InChi:	InChI=1S/C18H15N11/c1-11-23-12(9-14(24-11)25-15-10-19-7-8-20-15)17-18(26-13-4-6-21-28-13)27-16-3-2-5-22-29(16)17/h2-10H,1H3,(H2,21,26,28)(H,20,23,24,25)
Definition date:	2012-06-12
Last modified:	2013-04-05
Release date:	2013-04-10
Identifier:	3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine

1LC

1LC
Name:	(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide
Formula:	C18 H14 N4 O2
SMILES:	N#CC(C(=O)N)Cc1cccc(c1)C(=O)c3c2cccnc2nc3
InChi:	InChI=1S/C18H14N4O2/c19-9-13(17(20)24)8-11-3-1-4-12(7-11)16(23)15-10-22-18-14(15)5-2-6-21-18/h1-7,10,13H,8H2,(H2,20,24)(H,21,22)/t13-/m1/s1
Definition date:	2013-03-18
Last modified:	2013-04-05
Release date:	2013-04-10
Identifier:	(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide

647

647
Name:	5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
Formula:	C21 H17 F3 N4
SMILES:	FC(F)(F)c1ccc(cc1)CNc2ncc(cc2)Cc4c3cccnc3nc4
InChi:	InChI=1S/C21H17F3N4/c22-21(23,24)17-6-3-14(4-7-17)11-26-19-8-5-15(12-27-19)10-16-13-28-20-18(16)2-1-9-25-20/h1-9,12-13H,10-11H2,(H,25,28)(H,26,27)
Definition date:	2012-11-12
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine

64M

64M
Name:	5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
Formula:	C22 H19 F3 N4 O
SMILES:	FC(F)(F)c1ccc(cc1)CNc2ncc(cc2)Cc4c3cc(OC)cnc3nc4
InChi:	InChI=1S/C22H19F3N4O/c1-30-18-9-19-16(12-28-21(19)29-13-18)8-15-4-7-20(27-11-15)26-10-14-2-5-17(6-3-14)22(23,24)25/h2-7,9,11-13H,8,10H2,1H3,(H,26,27)(H,28,29)
Definition date:	2012-11-12
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine

X7A

X7A
Name:	[(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
Formula:	C13 H28 B N2 O5
SMILES:	O=C(O)C(N)(CCN1CCCCC1)CCCC[B-](O)(O)O
InChi:	InChI=1S/C13H28BN2O5/c15-13(12(17)18,6-2-3-8-14(19,20)21)7-11-16-9-4-1-5-10-16/h19-21H,1-11,15H2,(H,17,18)/q-1/t13-/m1/s1
Definition date:	2012-11-16
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	[(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)

X8A

X8A
Name:	[(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
Formula:	C14 H30 B N2 O5
SMILES:	O=C(O)C(NC)(CCN1CCCCC1)CCCC[B-](O)(O)O
InChi:	InChI=1S/C14H30BN2O5/c1-16-14(13(18)19,7-3-4-9-15(20,21)22)8-12-17-10-5-2-6-11-17/h16,20-22H,2-12H2,1H3,(H,18,19)/q-1/t14-/m1/s1
Definition date:	2012-11-16
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	[(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)

0LD

0LD
Name:	(5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:	C20 H20 N5 O7 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2cn(nc2N(O)C3=O)c4ccccc4)C
InChi:	InChI=1S/C20H20N5O7P/c1-12-18(26)16(14(8-21-12)11-32-33(29,30)31)9-22-17-7-13-10-24(15-5-3-2-4-6-15)23-19(13)25(28)20(17)27/h2-8,10,22,26,28H,9,11H2,1H3,(H2,29,30,31)
Definition date:	2012-08-16
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate

1EC

1EC
Name:	[(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-)
Formula:	C9 H21 B N O6
SMILES:	O=C(O)C(N)(CCCC[B-](O)(O)O)CCCO
InChi:	InChI=1S/C9H21BNO6/c11-9(8(13)14,5-3-7-12)4-1-2-6-10(15,16)17/h12,15-17H,1-7,11H2,(H,13,14)/q-1/t9-/m1/s1
Definition date:	2013-01-02
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	[(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-)

1EE

1EE
Name:	[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)
Formula:	C13 H28 B N2 O6
SMILES:	O=C(O)C(N)(CCN1CCC(O)CC1)CCCC[B-](O)(O)O
InChi:	InChI=1S/C13H28BN2O6/c15-13(12(18)19,5-1-2-7-14(20,21)22)6-10-16-8-3-11(17)4-9-16/h11,17,20-22H,1-10,15H2,(H,18,19)/q-1/t13-/m1/s1
Definition date:	2013-01-02
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)

1JX

1JX
Name:	(2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
Formula:	C8 H9 N3 O
SMILES:	O=C2Nc1ncccc1NC2C
InChi:	InChI=1S/C8H9N3O/c1-5-8(12)11-7-6(10-5)3-2-4-9-7/h2-5,10H,1H3,(H,9,11,12)/t5-/m1/s1
Definition date:	2013-02-21
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one

I5R

I5R
Name:	(2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
Formula:	C16 H14 N4 O
SMILES:	O=C2Nc1ncccc1NC2Cc4c3ccccc3nc4
InChi:	InChI=1S/C16H14N4O/c21-16-14(19-13-6-3-7-17-15(13)20-16)8-10-9-18-12-5-2-1-4-11(10)12/h1-7,9,14,18-19H,8H2,(H,17,20,21)/t14-/m1/s1
Definition date:	2013-02-25
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one

PHO

PHO
Name:	PHEOPHYTIN A
Formula:	C55 H74 N4 O5
SMILES:	O=C(OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C)CCC6c4nc(cc1c(c(C=C)c(n1)cc5nc(cc3c(c2C(=O)C(c4c2n3)C(=O)OC)C)C(=C5C)CC)C)C6C
InChi:	InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1
Definition date:	1999-07-08
Last modified:	2013-03-11
Identifier:	methyl (3S,4S,21R)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)phorbine-21-carboxylate

VEK

VEK
Name:	6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridine
Formula:	C19 H21 Br N8 O
SMILES:	Brc3cnc2nc(c1cncn1C)nc2c3N5CCN(Cc4noc(c4)C)CC5
InChi:	InChI=1S/C19H21BrN8O/c1-12-7-13(25-29-12)10-27-3-5-28(6-4-27)17-14(20)8-22-19-16(17)23-18(24-19)15-9-21-11-26(15)2/h7-9,11H,3-6,10H2,1-2H3,(H,22,23,24)
Definition date:	2012-07-02
Last modified:	2013-03-08
Release date:	2013-03-13
Identifier:	6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methylisoxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridine

W19

W19
Name:	4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
Formula:	C25 H22 Cl N5 O3 S
SMILES:	O=C(NCCO)C5=Cc1c(ncnc1Nc4ccc(Oc2cccc3sccc23)c(Cl)c4)NCC5
InChi:	InChI=1S/C25H22ClN5O3S/c26-19-13-16(4-5-21(19)34-20-2-1-3-22-17(20)7-11-35-22)31-24-18-12-15(25(33)28-9-10-32)6-8-27-23(18)29-14-30-24/h1-5,7,11-14,32H,6,8-10H2,(H,28,33)(H2,27,29,30,31)
Definition date:	2012-12-19
Last modified:	2013-03-01
Release date:	2013-03-06
Identifier:	4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

W32

W32
Name:	4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
Formula:	C25 H23 Cl F3 N5 O4 S
SMILES:	FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc3ncnc2c3C=C(C(=O)NCCS(=O)(=O)C)CCN2)ccc4
InChi:	InChI=1S/C25H23ClF3N5O4S/c1-39(36,37)10-9-31-24(35)15-7-8-30-22-19(11-15)23(33-14-32-22)34-17-5-6-21(20(26)13-17)38-18-4-2-3-16(12-18)25(27,28)29/h2-6,11-14H,7-10H2,1H3,(H,31,35)(H2,30,32,33,34)
Definition date:	2012-12-19
Last modified:	2013-03-01
Release date:	2013-03-06
Identifier:	4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

0KF

0KF
Name:	N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
Formula:	C22 H21 N7 O3
SMILES:	O=C(c1cc(nn1C)C)Nc5cccc(Oc2nn3cc(nc3cc2)NC(=O)C4CC4)c5
InChi:	InChI=1S/C22H21N7O3/c1-13-10-17(28(2)26-13)22(31)23-15-4-3-5-16(11-15)32-20-9-8-19-24-18(12-29(19)27-20)25-21(30)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,23,31)(H,25,30)
Definition date:	2012-02-02
Last modified:	2013-03-01
Release date:	2013-03-06
Identifier:	N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

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223532

數據於2024-08-07公開中

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