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KRW
KRW
Name:2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL
Formula:C19 H16 N8 O
SMILES:OCCn5ncc(c1nc2c(nc1)nnn2Cc4cc3cccnc3cc4)c5
InChi:InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
Definition date:2011-08-16
Last modified:2014-09-05
Identifier:2-{4-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazol-1-yl}ethanol
31N
31N
Name:6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
Formula:C26 H28 F N5 O5
SMILES:Fc2cnc1c(nc(OC)cc1)c2CC(O)C56OCC(NCc4nc3c(OCC(=O)N3)cc4)(CC5)CC6
InChi:InChI=1S/C26H28FN5O5/c1-35-22-5-3-18-23(32-22)16(17(27)12-28-18)10-20(33)26-8-6-25(7-9-26,14-37-26)29-11-15-2-4-19-24(30-15)31-21(34)13-36-19/h2-5,12,20,29,33H,6-11,13-14H2,1H3,(H,30,31,34)/t20-,25-,26-/m0/s1
Definition date:2014-05-20
Last modified:2014-09-05
Release date:2014-06-18
Identifier:6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
1NX
1NX
Name:2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Formula:C23 H25 N5 O3
SMILES:O=C(NC5c4cc(Oc1nc2c(nc1)ncc2C(=O)NC(C)C3CC3)ccc4CC5)C
InChi:InChI=1S/C23H25N5O3/c1-12(14-3-4-14)26-23(30)18-10-24-22-21(18)28-20(11-25-22)31-16-7-5-15-6-8-19(17(15)9-16)27-13(2)29/h5,7,9-12,14,19H,3-4,6,8H2,1-2H3,(H,24,25)(H,26,30)(H,27,29)/t12-,19+/m0/s1
Definition date:2012-12-06
Last modified:2014-09-05
Release date:2013-12-11
Identifier:2-{[(3R)-3-(acetylamino)-2,3-dihydro-1H-inden-5-yl]oxy}-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
A6J
A6J
Name:(3-Deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide
Formula:C28 H28 F8 N2 O15 S2
SMILES:Fc1c(F)c(OC)c(F)c(F)c1C(=O)NC2C(O)C(OC(CO)C2O)SC4OC(C(O)C(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)C4OS(=O)(=O)O)CO
InChi:InChI=1S/C28H28F8N2O15S2/c1-49-22-13(33)9(29)7(10(30)14(22)34)25(44)37-17-19(41)5(3-39)51-27(21(17)43)54-28-24(53-55(46,47)48)18(20(42)6(4-40)52-28)38-26(45)8-11(31)15(35)23(50-2)16(36)12(8)32/h5-6,17-21,24,27-28,39-43H,3-4H2,1-2H3,(H,37,44)(H,38,45)(H,46,47,48)/t5-,6-,17+,18+,19+,20+,21-,24-,27+,28+/m1/s1
Definition date:2013-05-07
Last modified:2014-09-05
Release date:2014-05-21
Identifier:3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-2-O-sulfo-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-1-thio-beta-D-galactopyranoside
6XE
6XE
Name:6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
Formula:C20 H13 F N6
SMILES:Fc5ccc(c1nn2c(nnc2nc1)Cc4cc3cccnc3cc4)cc5
InChi:InChI=1S/C20H13FN6/c21-16-6-4-14(5-7-16)18-12-23-20-25-24-19(27(20)26-18)11-13-3-8-17-15(10-13)2-1-9-22-17/h1-10,12H,11H2
Definition date:2012-11-13
Last modified:2014-09-05
Release date:2013-11-27
Identifier:6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl}quinoline
70B
70B
Name:Bis-(3-deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-sulfide
Formula:C28 H36 N2 O12 S
SMILES:O=C(c1cccc(OC)c1)NC2C(O)C(OC(CO)C2O)SC4OC(C(O)C(NC(=O)c3cccc(OC)c3)C4O)CO
InChi:InChI=1S/C28H36N2O12S/c1-39-15-7-3-5-13(9-15)25(37)29-19-21(33)17(11-31)41-27(23(19)35)43-28-24(36)20(22(34)18(12-32)42-28)30-26(38)14-6-4-8-16(10-14)40-2/h3-10,17-24,27-28,31-36H,11-12H2,1-2H3,(H,29,37)(H,30,38)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1
Definition date:2013-05-03
Last modified:2014-09-05
Release date:2014-05-14
Identifier:3-deoxy-3-[(3-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(3-methoxybenzoyl)amino]-1-thio-beta-D-galactopyranoside
BZ5
BZ5
Name:(1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
Formula:C16 H16 O6 S
SMILES:O=C(O)C1(O)CC(O)C(O)C(=O)C1Cc3cc2c(scc2)cc3
InChi:InChI=1S/C16H16O6S/c17-11-7-16(22,15(20)21)10(13(18)14(11)19)6-8-1-2-12-9(5-8)3-4-23-12/h1-5,10-11,14,17,19,22H,6-7H2,(H,20,21)/t10-,11+,14-,16+/m0/s1
Definition date:2012-08-14
Last modified:2014-09-05
Release date:2012-12-14
Identifier:(1R,2R,4S,5R)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-3-oxocyclohexanecarboxylic acid
C1V
C1V
Name:3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile
Formula:C20 H12 N2 O3 S
SMILES:N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O)cc3)NC4=O
InChi:InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
Definition date:2013-11-14
Last modified:2014-09-05
Release date:2013-12-25
Identifier:4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile
38G
38G
Name:4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol
Formula:C24 H27 N5 O3
SMILES:n2cc(c1cccc(c1)C(O)NCCN(C)C)n3nc(ccc23)c4ccc(O)c(OC)c4
InChi:InChI=1S/C24H27N5O3/c1-28(2)12-11-25-24(31)18-6-4-5-17(13-18)20-15-26-23-10-8-19(27-29(20)23)16-7-9-21(30)22(14-16)32-3/h4-10,13-15,24-25,30-31H,11-12H2,1-3H3/t24-/m1/s1
Definition date:2014-07-04
Last modified:2014-09-05
Release date:2014-07-23
Identifier:4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol
3C7
3C7
Name:(3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
Formula:C7 H11 N O2 S3
SMILES:O=C(O)C1N2C(SCC2SC1)CS
InChi:InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m0/s1
Definition date:2014-07-25
Last modified:2014-09-05
Release date:2014-08-20
Identifier:(3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
4WL
4WL
Name:4H-THIENO[3,2-B]PYROLE-5-CARBOXYLIC ACID
Formula:C7 H5 N O2 S
SMILES:O=C(O)c2cc1sccc1n2
InChi:InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
Definition date:2013-02-15
Last modified:2014-09-05
Release date:2013-05-15
Identifier:4H-thieno[3,2-b]pyrrole-5-carboxylic acid
25Q
25Q
Name:2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
Formula:C18 H15 N5 O2
SMILES:O=C(c2c1nc4ccccc4nc1n(c2N)c3cccc(OC)c3)N
InChi:InChI=1S/C18H15N5O2/c1-25-11-6-4-5-10(9-11)23-16(19)14(17(20)24)15-18(23)22-13-8-3-2-7-12(13)21-15/h2-9H,19H2,1H3,(H2,20,24)
Definition date:2014-03-14
Last modified:2014-09-05
Release date:2014-08-13
Identifier:2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2A8
2A8
Name:2-AMINO-PHENYLAMINO-DIBENZOSUBERONE
Formula:C21 H18 N2 O
SMILES:O=C3c2c(cc(Nc1ccccc1N)cc2)CCc4c3cccc4
InChi:InChI=1S/C21H18N2O/c22-19-7-3-4-8-20(19)23-16-11-12-18-15(13-16)10-9-14-5-1-2-6-17(14)21(18)24/h1-8,11-13,23H,9-10,22H2
Definition date:2011-08-18
Last modified:2014-09-05
Identifier:2-[(2-aminophenyl)amino]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one
FH3
FH3
Name:(S)-N-((1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)methyl)acetamide
Formula:C18 H22 Cl N7 O
SMILES:O=C(NCC4CCN(c1c2nc(nc2ncc1Cl)c3cn(nc3C)C)C4)C
InChi:InChI=1S/C18H22ClN7O/c1-10-13(9-25(3)24-10)17-22-15-16(14(19)7-21-18(15)23-17)26-5-4-12(8-26)6-20-11(2)27/h7,9,12H,4-6,8H2,1-3H3,(H,20,27)(H,21,22,23)/t12-/m0/s1
Definition date:2013-07-19
Last modified:2014-09-05
Release date:2013-11-20
Identifier:N-({(3S)-1-[6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrrolidin-3-yl}methyl)acetamide
FH5
FH5
Name:(S)-N-(1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)acetamide
Formula:C17 H20 Cl N7 O
SMILES:O=C(NC4CCN(c1c2nc(nc2ncc1Cl)c3cn(nc3C)C)C4)C
InChi:InChI=1S/C17H20ClN7O/c1-9-12(8-24(3)23-9)16-21-14-15(13(18)6-19-17(14)22-16)25-5-4-11(7-25)20-10(2)26/h6,8,11H,4-5,7H2,1-3H3,(H,20,26)(H,19,21,22)/t11-/m0/s1
Definition date:2013-07-19
Last modified:2014-09-05
Release date:2013-11-20
Identifier:N-{(3S)-1-[6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrrolidin-3-yl}acetamide
92P
92P
Name:1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID
Formula:C9 H8 N2 O2
SMILES:O=C(OC)c2c1cccnc1nc2
InChi:InChI=1S/C9H8N2O2/c1-13-9(12)7-5-11-8-6(7)3-2-4-10-8/h2-5H,1H3,(H,10,11)
Definition date:2013-02-04
Last modified:2014-09-05
Release date:2013-05-22
Identifier:methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
E46
E46
Name:N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:C18 H19 F3 N6 O
SMILES:FC(F)(F)Oc1cccc(c1)n3nnc2ccc(nc23)NCC4CCNCC4
InChi:InChI=1S/C18H19F3N6O/c19-18(20,21)28-14-3-1-2-13(10-14)27-17-15(25-26-27)4-5-16(24-17)23-11-12-6-8-22-9-7-12/h1-5,10,12,22H,6-9,11H2,(H,23,24)
Definition date:2011-11-12
Last modified:2014-09-05
Identifier:N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethoxy)phenyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
GMK
GMK
Name:(3-Deoxy-3-(3-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(3-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide
Formula:C28 H36 N2 O15 S2
SMILES:O=S(=O)(O)OC4C(NC(=O)c1cccc(OC)c1)C(O)C(OC4SC3OC(CO)C(O)C(NC(=O)c2cccc(OC)c2)C3O)CO
InChi:InChI=1S/C28H36N2O15S2/c1-41-15-7-3-5-13(9-15)25(36)29-19-21(33)17(11-31)43-27(23(19)35)46-28-24(45-47(38,39)40)20(22(34)18(12-32)44-28)30-26(37)14-6-4-8-16(10-14)42-2/h3-10,17-24,27-28,31-35H,11-12H2,1-2H3,(H,29,36)(H,30,37)(H,38,39,40)/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+/m1/s1
Definition date:2013-05-03
Last modified:2014-09-05
Release date:2014-05-21
Identifier:3-deoxy-3-[(3-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(3-methoxybenzoyl)amino]-2-O-sulfo-1-thio-beta-D-galactopyranoside
H34
H34
Name:(1-{4-[(7S,11S)-12-AMINO-3-CHLORO-6,7,10,11-TETRAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-9-YL]BUTYL}-1H-1,2,3-TRIAZOL-4-YL)METHANOL
Formula:C23 H26 Cl N5 O
SMILES:Clc2ccc1c(N)c4c(nc1c2)CC5C=C(CCCCn3nnc(c3)CO)CC4C5
InChi:InChI=1S/C23H26ClN5O/c24-17-4-5-19-20(11-17)26-21-10-15-7-14(8-16(9-15)22(21)23(19)25)3-1-2-6-29-12-18(13-30)27-28-29/h4-5,7,11-12,15-16,30H,1-3,6,8-10,13H2,(H2,25,26)/t15-,16+/m0/s1
Definition date:2011-09-14
Last modified:2014-09-05
Identifier:(1-{4-[(7S,11S)-12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl]butyl}-1H-1,2,3-triazol-4-yl)methanol
AQ2
AQ2
Name:N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-methylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
Formula:C21 H25 N3 O4 S2
SMILES:O=S4(=O)CCC(NS(=O)(=O)c3ccc(c2ccnc1nc(cc12)C(C)C)cc3)CC4
InChi:InChI=1S/C21H25N3O4S2/c1-14(2)20-13-19-18(7-10-22-21(19)23-20)15-3-5-17(6-4-15)30(27,28)24-16-8-11-29(25,26)12-9-16/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3,(H,22,23)
Definition date:2012-06-03
Last modified:2014-09-05
Release date:2013-05-01
Identifier:N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(propan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
2K0
2K0
Name:[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
Formula:C23 H22 Cl N5 O2
SMILES:Clc1ccc(cc1C(=O)c5c4cc(c2cn(nc2)C3CCNCC3)cnc4nc5)CO
InChi:InChI=1S/C23H22ClN5O2/c24-21-2-1-14(13-30)7-19(21)22(31)20-11-27-23-18(20)8-15(9-26-23)16-10-28-29(12-16)17-3-5-25-6-4-17/h1-2,7-12,17,25,30H,3-6,13H2,(H,26,27)
Definition date:2014-04-07
Last modified:2014-09-05
Release date:2014-09-10
Identifier:[2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
2KR
2KR
Name:N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
Formula:C19 H17 N5 O
SMILES:n1cccc2nc(OC)n(c12)c4ccc(Nc3ncc(cc3)C)cc4
InChi:InChI=1S/C19H17N5O/c1-13-5-10-17(21-12-13)22-14-6-8-15(9-7-14)24-18-16(4-3-11-20-18)23-19(24)25-2/h3-12H,1-2H3,(H,21,22)
Definition date:2014-04-09
Last modified:2014-09-05
Release date:2014-07-23
Identifier:N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
HQZ
HQZ
Name:trihydroxy{(1S)-1-[(methylsulfonyl)amino]ethyl}borate(1-)
Formula:C3 H11 B N O5 S
SMILES:O=S(=O)(NC([B-](O)(O)O)C)C
InChi:InChI=1S/C3H11BNO5S/c1-3(4(6,7)8)5-11(2,9)10/h3,5-8H,1-2H3/q-1/t3-/m1/s1
Definition date:2012-08-01
Last modified:2014-09-05
Release date:2013-08-21
Identifier:trihydroxy{(1S)-1-[(methylsulfonyl)amino]ethyl}borate(1-)
HUW
HUW
Name:HUPRINE W
Formula:C18 H19 Cl N2 O
SMILES:Clc2ccc1c(N)c3c(nc1c2)CC4C=C(CC3C4)CCO
InChi:InChI=1S/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/t11-,12+/m0/s1
Definition date:2012-10-06
Last modified:2014-09-05
Release date:2013-05-29
Identifier:2-[(7S,11S)-12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl]ethanol
F47
F47
Name:4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol
Formula:C17 H12 F N5 O
SMILES:Fc4ccc(c1nn2c(nnc2nc1)Cc3ccc(O)cc3)cc4
InChi:InChI=1S/C17H12FN5O/c18-13-5-3-12(4-6-13)15-10-19-17-21-20-16(23(17)22-15)9-11-1-7-14(24)8-2-11/h1-8,10,24H,9H2
Definition date:2012-03-30
Last modified:2014-09-05
Release date:2012-09-21
Identifier:4-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl}phenol

223532

数据于2024-08-07公开中

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