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KRQ
KRQ
Name:~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
Formula:C11 H10 N6
SMILES:CNc1nccc(n1)c2cnn3ncccc23
InChi:InChI=1S/C11H10N6/c1-12-11-13-6-4-9(16-11)8-7-15-17-10(8)3-2-5-14-17/h2-7H,1H3,(H,12,13,16)
Definition date:2019-06-19
Last modified:2019-06-21
Release date:2019-06-26
Identifier:~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
M1J
M1J
Name:4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine
Formula:C18 H23 F2 N7 O2
SMILES:c1(c(cc(N)nc1)C(F)F)c3nc(nc(N2CCOCC2C)n3)N4CCOCC4
InChi:InChI=1S/C18H23F2N7O2/c1-11-10-29-7-4-27(11)18-24-16(13-9-22-14(21)8-12(13)15(19)20)23-17(25-18)26-2-5-28-6-3-26/h8-9,11,15H,2-7,10H2,1H3,(H2,21,22)/t11-/m0/s1
Definition date:2019-03-18
Last modified:2019-06-21
Release date:2019-06-26
Identifier:4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine
HAY
HAY
Name:(2R)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
Formula:C24 H26 N2 O6 S
SMILES:c1(ccc(cc1)OCc2ccccc2)C=3C=CN(CCC(C(=O)NO)(C)S(C)(=O)=O)C(C=3)=O
InChi:InChI=1S/C24H26N2O6S/c1-24(23(28)25-29,33(2,30)31)13-15-26-14-12-20(16-22(26)27)19-8-10-21(11-9-19)32-17-18-6-4-3-5-7-18/h3-12,14,16,29H,13,15,17H2,1-2H3,(H,25,28)/t24-/m1/s1
Definition date:2018-06-21
Last modified:2019-06-21
Release date:2019-06-26
Identifier:(2R)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
N9V
N9V
Name:5'-O-[(S)-{[(S)-[(3R)-4-({(1E)-3-[(2-{[(2S)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxoprop-1-en-1-yl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
Formula:C26 H40 N7 O19 P3 S
SMILES:CCC(C(O)=O)C(SCCNC([C@H]=CNC(C(O)C(COP(=O)(O)OP(=O)(O)OCC3C(C(O)C(n2cnc1c(N)ncnc12)O3)OP(O)(=O)O)(C)C)=O)=O)=O
InChi:InChI=1S/C26H40N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h5-6,11-14,17-19,23,35-36H,4,7-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b6-5+/t13-,14+,17+,18+,19-,23+/m0/s1
Definition date:2019-05-10
Last modified:2019-06-21
Release date:2019-06-26
Identifier:5'-O-[(S)-{[(S)-[(3R)-4-({(1E)-3-[(2-{[(2S)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxoprop-1-en-1-yl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
N9Y
N9Y
Name:(3S)-2-{(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl}-N-(pyridin-2-yl)hexahydropyridazine-3-carboxamide
Formula:C20 H29 N5 O4
SMILES:C(N(C=O)O)C(CC1CCCC1)C(N2C(CCCN2)C(=O)Nc3ccccn3)=O
InChi:InChI=1S/C20H29N5O4/c26-14-24(29)13-16(12-15-6-1-2-7-15)20(28)25-17(8-5-11-22-25)19(27)23-18-9-3-4-10-21-18/h3-4,9-10,14-17,22,29H,1-2,5-8,11-13H2,(H,21,23,27)/t16-,17+/m1/s1
Definition date:2019-05-10
Last modified:2019-06-21
Release date:2019-06-26
Identifier:(3S)-2-{(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl}-N-(pyridin-2-yl)hexahydropyridazine-3-carboxamide
NB4
NB4
Name:(2R)-2-(cyclopentylmethyl)-N'-{5-fluoro-6-[(9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]-2-methylpyrimidin-4-yl}-3-[hydroxy(hydroxymethyl)amino]propanehydrazide
Formula:C22 H36 F N7 O4
SMILES:C(C1CCCC1)C(C(NNc2nc(C)nc(c2F)N4CCN3CCOCC3C4)=O)CN(CO)O
InChi:InChI=1S/C22H36FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h16-18,31,33H,2-14H2,1H3,(H,27,32)(H,24,25,26)/t17-,18+/m1/s1
Definition date:2019-05-10
Last modified:2019-06-21
Release date:2019-06-26
Identifier:(2R)-2-(cyclopentylmethyl)-N'-{5-fluoro-6-[(9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]-2-methylpyrimidin-4-yl}-3-[hydroxy(hydroxymethyl)amino]propanehydrazide
LJP
LJP
Name:N-(3-carbamoyl-5,5,7,7-tetramethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide
Formula:C16 H20 N4 O3 S
SMILES:CC1(OC(c3c(C1)c(c(NC(=O)c2ccnn2)s3)C(=O)N)(C)C)C
InChi:InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22)
Definition date:2019-02-22
Last modified:2019-06-21
Release date:2019-06-26
Identifier:N-(3-carbamoyl-5,5,7,7-tetramethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide
LJV
LJV
Name:6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile
Formula:C17 H13 Cl N4 O
SMILES:Clc2ccc1NC(=O)C(=Cc1c2)CNc3nc(C)c(cc3)C#N
InChi:InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)
Definition date:2019-02-27
Last modified:2019-06-21
Release date:2019-06-26
Identifier:6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile
LJY
LJY
Name:4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile
Formula:C18 H14 Cl N3 O2
SMILES:COc3c(ccc(NCC=2C(Nc1ccc(Cl)cc1C=2)=O)c3)C#N
InChi:InChI=1S/C18H14ClN3O2/c1-24-17-8-15(4-2-11(17)9-20)21-10-13-6-12-7-14(19)3-5-16(12)22-18(13)23/h2-8,21H,10H2,1H3,(H,22,23)
Definition date:2019-02-27
Last modified:2019-06-21
Release date:2019-06-26
Identifier:4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile
LM7
LM7
Name:1-(4-hydroxy-3-nitrophenyl)quinazoline-2,4(1H,3H)-dione
Formula:C14 H9 N3 O5
SMILES:O=[N+]([O-])c1cc(ccc1O)N3c2ccccc2C(NC3=O)=O
InChi:InChI=1S/C14H9N3O5/c18-12-6-5-8(7-11(12)17(21)22)16-10-4-2-1-3-9(10)13(19)15-14(16)20/h1-7,18H,(H,15,19,20)
Definition date:2019-03-04
Last modified:2019-06-21
Release date:2019-06-26
Identifier:1-(4-hydroxy-3-nitrophenyl)quinazoline-2,4(1H,3H)-dione
KBS
KBS
Name:2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
Formula:C18 H21 N O5 S2
SMILES:c1c(ccc(c1C(=O)O)Sc2ccc(OC)cc2)S(N(C)C(C)C)(=O)=O
InChi:InChI=1S/C18H21NO5S2/c1-12(2)19(3)26(22,23)15-9-10-17(16(11-15)18(20)21)25-14-7-5-13(24-4)6-8-14/h5-12H,1-4H3,(H,20,21)
Definition date:2018-11-19
Last modified:2019-06-21
Release date:2019-06-26
Identifier:2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
KBV
KBV
Name:(3R)-3-amino-4-(4-tert-butylphenyl)butanoic acid
Formula:C14 H21 N O2
SMILES:NC(Cc1ccc(C(C)(C)C)cc1)CC(=O)O
InChi:InChI=1S/C14H21NO2/c1-14(2,3)11-6-4-10(5-7-11)8-12(15)9-13(16)17/h4-7,12H,8-9,15H2,1-3H3,(H,16,17)/t12-/m1/s1
Definition date:2018-11-19
Last modified:2019-06-21
Release date:2019-06-26
Identifier:(3R)-3-amino-4-(4-tert-butylphenyl)butanoic acid
KBY
KBY
Name:N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine
Formula:C34 H43 N3 O7 S2
SMILES:c1c(ccc(c1C(=O)NC(Cc2ccc(C(C)(C)C)cc2)CC(=O)NCC(=O)O)Sc3ccc(OC)cc3)S(N(C)C(C)C)(=O)=O
InChi:InChI=1S/C34H43N3O7S2/c1-22(2)37(6)46(42,43)28-16-17-30(45-27-14-12-26(44-7)13-15-27)29(20-28)33(41)36-25(19-31(38)35-21-32(39)40)18-23-8-10-24(11-9-23)34(3,4)5/h8-17,20,22,25H,18-19,21H2,1-7H3,(H,35,38)(H,36,41)(H,39,40)/t25-/m1/s1
Definition date:2018-11-19
Last modified:2019-06-21
Release date:2019-06-26
Identifier:N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine
O3P
O3P
Name:N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide
Formula:C17 H22 N4 O
SMILES:C(N)CN(C)Cc2cncc2c1cccc(c1)NC([C@H]=C)=O
InChi:InChI=1S/C17H22N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h3-6,9-11,19H,1,7-8,12,18H2,2H3,(H,20,22)
Definition date:2019-06-06
Last modified:2019-06-21
Release date:2019-06-26
Identifier:N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide
O6D
O6D
Name:(2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
Formula:C28 H27 N3 O4
SMILES:c1(N)c(ccc(c1)c2cc(C)nc(n2)OC(C(O)=O)C(OC)(c3ccccc3)c4ccccc4)C
InChi:InChI=1S/C28H27N3O4/c1-18-14-15-20(17-23(18)29)24-16-19(2)30-27(31-24)35-25(26(32)33)28(34-3,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,25H,29H2,1-3H3,(H,32,33)/t25-/m1/s1
Definition date:2019-06-12
Last modified:2019-06-21
Release date:2019-06-26
Identifier:(2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
AFU
AFU
Name:2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide
Formula:C21 H22 N6 O
SMILES:c1cc(ccn1)NC(=O)c2c(N)ncc(c2)c3cccc(c3)N4CCNCC4
InChi:InChI=1S/C21H22N6O/c22-20-19(21(28)26-17-4-6-23-7-5-17)13-16(14-25-20)15-2-1-3-18(12-15)27-10-8-24-9-11-27/h1-7,12-14,24H,8-11H2,(H2,22,25)(H,23,26,28)
Definition date:2018-11-01
Last modified:2019-06-21
Release date:2019-06-26
Identifier:2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide
9O9
9O9
Name:1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol
Formula:C18 H22 N3 O9 P
SMILES:C3(=O)C2=Cc1c(cc(c(C)c1)C)N(C2=NC(N3)=O)CC(C(C(O)COP(O)(O)=O)O)O
InChi:InChI=1S/C18H22N3O9P/c1-8-3-10-5-11-16(19-18(26)20-17(11)25)21(12(10)4-9(8)2)6-13(22)15(24)14(23)7-30-31(27,28)29/h3-5,13-15,22-24H,6-7H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t13-,14+,15-/m0/s1
Definition date:2018-06-12
Last modified:2019-06-19
Release date:2019-05-29
Identifier:1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol
RRE
RRE
Name:fac-tricarbonyl-triaqua rhenium(I)
Formula:C3 O6 Re
SMILES:O.O.O.[Re+].C=O.C=O.C=O
InChi:InChI=1S/3CHO.3H2O.Re/c3*1-2
Definition date:2019-05-10
Last modified:2019-06-14
Release date:2019-06-19
Identifier:tris($l^{1}-oxidanyl)-tris(oxidanylidenemethyl)rhenium(1+)
QEB
QEB
Name:[Re4(mu3-OH)4(CO)12]
Formula:O4 Re4
SMILES:O1[Re]O[Re]1.O2[Re]O[Re]2
InChi:InChI=1S/4O.4Re
Definition date:2019-05-10
Last modified:2019-06-14
Release date:2019-06-19
9NL
9NL
Name:(2R)-3,3-difluoro-2-hydroxy-3-phenylpropanoic acid
Formula:C9 H8 F2 O3
SMILES:OC(=O)C(C(c1ccccc1)(F)F)O
InChi:InChI=1S/C9H8F2O3/c10-9(11,7(12)8(13)14)6-4-2-1-3-5-6/h1-5,7,12H,(H,13,14)/t7-/m1/s1
Definition date:2018-06-06
Last modified:2019-06-14
Release date:2019-06-19
Identifier:(2R)-3,3-difluoro-2-hydroxy-3-phenylpropanoic acid
9NO
9NO
Name:3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid
Formula:C9 H8 F2 O4
SMILES:O=C(O)C(C(c1ccccc1)(F)F)(O)O
InChi:InChI=1S/C9H8F2O4/c10-8(11,9(14,15)7(12)13)6-4-2-1-3-5-6/h1-5,14-15H,(H,12,13)
Definition date:2018-06-11
Last modified:2019-06-14
Release date:2019-06-19
Identifier:3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid
9O0
9O0
Name:(2R)-3,3,3-trifluoro-2-hydroxypropanoic acid
Formula:C3 H3 F3 O3
SMILES:OC(=O)C(C(F)(F)F)O
InChi:InChI=1S/C3H3F3O3/c4-3(5,6)1(7)2(8)9/h1,7H,(H,8,9)/t1-/m1/s1
Definition date:2018-06-11
Last modified:2019-06-14
Release date:2019-06-19
Identifier:(2R)-3,3,3-trifluoro-2-hydroxypropanoic acid
9O3
9O3
Name:3,3,3-trifluoro-2,2-dihydroxypropanoic acid
Formula:C3 H3 F3 O4
SMILES:C(C(C(O)=O)(O)O)(F)(F)F
InChi:InChI=1S/C3H3F3O4/c4-3(5,6)2(9,10)1(7)8/h9-10H,(H,7,8)
Definition date:2018-06-12
Last modified:2019-06-14
Release date:2019-06-19
Identifier:3,3,3-trifluoro-2,2-dihydroxypropanoic acid
9O6
9O6
Name:(2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid
Formula:C9 H9 F O3
SMILES:c1cccc(c1)C(C(O)C(=O)O)F
InChi:InChI=1S/C9H9FO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11H,(H,12,13)/t7-,8-/m0/s1
Definition date:2018-06-12
Last modified:2019-06-14
Release date:2019-06-19
Identifier:(2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid
9OC
9OC
Name:1-deoxy-1-[7,8-dimethyl-2,4-dioxo-5-(phenylacetyl)-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol
Formula:C25 H29 N4 O10 P
SMILES:C2(C=3N(c1cc(C)c(C)cc1N(C=3NC(N2)=O)CC(C(C(COP(O)(O)=O)O)O)O)C(Cc4ccccc4)=O)=O
InChi:InChI=1S/C25H29N4O10P/c1-13-8-16-17(9-14(13)2)29(20(32)10-15-6-4-3-5-7-15)21-23(26-25(35)27-24(21)34)28(16)11-18(30)22(33)19(31)12-39-40(36,37)38/h3-9,18-19,22,30-31,33H,10-12H2,1-2H3,(H2,36,37,38)(H2,26,27,34,35)/t18-,19+,22-/m0/s1
Definition date:2018-06-13
Last modified:2019-06-14
Release date:2019-06-19
Identifier:1-deoxy-1-[7,8-dimethyl-2,4-dioxo-5-(phenylacetyl)-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol

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数据于2025-12-03公开中

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