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5CU
5CU
Name:2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
Formula:C5 H4 N2 O4
SMILES:O=C1C(C(=O)O)=CNC(=O)N1
InChi:InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
Definition date:2013-07-04
Last modified:2013-09-27
Release date:2013-10-02
Identifier:2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
21E
21E
Name:5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide
Formula:C17 H19 N5 O
SMILES:O=C(c3c(N)n(nc3c1nc2c(cc1)cccc2)C(C)(C)C)N
InChi:InChI=1S/C17H19N5O/c1-17(2,3)22-15(18)13(16(19)23)14(21-22)12-9-8-10-6-4-5-7-11(10)20-12/h4-9H,18H2,1-3H3,(H2,19,23)
Definition date:2013-08-15
Last modified:2013-09-27
Release date:2013-10-02
Identifier:5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide
23H
23H
Name:N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide
Formula:C28 H33 N7 O3
SMILES:O=C(Nc1ccc(cc1)N(C(=O)Cn3nnc2ccccc23)C(c4cccn4C)C(=O)NC(C)(C)CC)C
InChi:InChI=1S/C28H33N7O3/c1-6-28(3,4)30-27(38)26(24-12-9-17-33(24)5)35(21-15-13-20(14-16-21)29-19(2)36)25(37)18-34-23-11-8-7-10-22(23)31-32-34/h7-17,26H,6,18H2,1-5H3,(H,29,36)(H,30,38)/t26-/m1/s1
Definition date:2013-08-26
Last modified:2013-09-27
Release date:2013-10-02
Identifier:N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide
25W
25W
Name:(1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol
Formula:C6 H13 N O4
SMILES:OC1CC(N)C(O)C(O)C1O
InChi:InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/t2-,3+,4+,5-,6-/m0/s1
Definition date:2013-08-29
Last modified:2013-09-27
Release date:2013-10-02
Identifier:(1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol
ETZ
ETZ
Name:diethyl ether
Formula:C4 H10 O
SMILES:ethoxyethane
InChi:InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
Definition date:2012-12-14
Last modified:2013-09-27
Release date:2013-10-02
Identifier:diethyl ether
DDK
DDK
Name:(2R)-7-amino-2-(selanylmethyl)heptanoic acid
Formula:C8 H17 N O2 Se
SMILES:O=C(O)C(CCCCCN)C[SeH]
InChi:InChI=1S/C8H17NO2Se/c9-5-3-1-2-4-7(6-12)8(10)11/h7,12H,1-6,9H2,(H,10,11)/t7-/m0/s1
Definition date:2013-06-13
Last modified:2013-09-27
Release date:2013-10-02
Identifier:(2R)-7-amino-2-(selanylmethyl)heptanoic acid
DDW
DDW
Name:(2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
Formula:C8 H17 N O2 S
SMILES:O=C(O)C(CCCCCN)CS
InChi:InChI=1S/C8H17NO2S/c9-5-3-1-2-4-7(6-12)8(10)11/h7,12H,1-6,9H2,(H,10,11)/t7-/m0/s1
Definition date:2013-05-21
Last modified:2013-09-27
Release date:2013-10-02
Identifier:(2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
DFS
DFS
Name:2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-[(propylsulfonyl)amino]benzamide
Formula:C16 H15 F2 N5 O3 S
SMILES:O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(nc2)ncn3)CCC
InChi:InChI=1S/C16H15F2N5O3S/c1-2-5-27(25,26)23-11-4-3-10(17)13(14(11)18)16(24)22-9-6-12-15(19-7-9)21-8-20-12/h3-4,6-8,23H,2,5H2,1H3,(H,22,24)(H,19,20,21)
Definition date:2013-08-27
Last modified:2013-09-27
Release date:2013-10-02
Identifier:2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-[(propylsulfonyl)amino]benzamide
AVL
AVL
Name:2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
Formula:C14 H18 N2 O
SMILES:O=C(c1c2ccccn2nc1C(C)C)C(C)C
InChi:InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
Definition date:2012-08-28
Last modified:2013-09-27
Release date:2013-10-02
Identifier:2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
22L
22L
Name:5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
Formula:C12 H8 N2 O S
SMILES:O=C2NC=Nc1scc(c12)c3ccccc3
InChi:InChI=1S/C12H8N2OS/c15-11-10-9(8-4-2-1-3-5-8)6-16-12(10)14-7-13-11/h1-7H,(H,13,14,15)
Definition date:2013-08-28
Last modified:2013-09-23
Release date:2013-09-25
Identifier:5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
VO1
VO1
Name:3-(benzyloxy)-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine
Formula:C16 H15 N3 O S
SMILES:n2cccc(OCc1ccccc1)c2Nc3nc(cs3)C
InChi:InChI=1S/C16H15N3OS/c1-12-11-21-16(18-12)19-15-14(8-5-9-17-15)20-10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,17,18,19)
Definition date:2013-09-10
Last modified:2013-09-20
Release date:2013-09-25
Identifier:3-(benzyloxy)-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine
VO2
VO2
Name:3-(benzyloxy)-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine
Formula:C17 H17 N3 O S
SMILES:n2cc(cc(OCc1ccccc1)c2Nc3nc(cs3)C)C
InChi:InChI=1S/C17H17N3OS/c1-12-8-15(21-10-14-6-4-3-5-7-14)16(18-9-12)20-17-19-13(2)11-22-17/h3-9,11H,10H2,1-2H3,(H,18,19,20)
Definition date:2013-09-10
Last modified:2013-09-20
Release date:2013-09-25
Identifier:3-(benzyloxy)-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine
XQC
XQC
Name:4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol
Formula:C18 H23 N O4
SMILES:Oc1ccc(cc1O)C(O)CNC(C)(C)Cc2ccc(O)cc2
InChi:InChI=1S/C18H23NO4/c1-18(2,10-12-3-6-14(20)7-4-12)19-11-17(23)13-5-8-15(21)16(22)9-13/h3-9,17,19-23H,10-11H2,1-2H3/t17-/m0/s1
Definition date:2013-07-12
Last modified:2013-09-20
Release date:2013-09-25
Identifier:4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol
0Y4
0Y4
Name:N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetamide
Formula:C20 H19 N9 O
SMILES:O=C(Nc1c(ccc(c1)Nc2nc4c(C#N)cnn4c(c2)Nc3ncn(c3)C)C)C
InChi:InChI=1S/C20H19N9O/c1-12-4-5-15(6-16(12)24-13(2)30)25-17-7-19(26-18-10-28(3)11-22-18)29-20(27-17)14(8-21)9-23-29/h4-7,9-11,26H,1-3H3,(H,24,30)(H,25,27)
Definition date:2012-09-07
Last modified:2013-09-20
Release date:2013-09-25
Identifier:N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetamide
1EB
1EB
Name:N-(4-nitrophenyl)cyclopropanecarboxamide
Formula:C10 H10 N2 O3
SMILES:O=C(Nc1ccc([N+]([O-])=O)cc1)C2CC2
InChi:InChI=1S/C10H10N2O3/c13-10(7-1-2-7)11-8-3-5-9(6-4-8)12(14)15/h3-7H,1-2H2,(H,11,13)
Definition date:2013-08-13
Last modified:2013-09-20
Release date:2013-09-25
Identifier:N-(4-nitrophenyl)cyclopropanecarboxamide
1SH
1SH
Name:2-(methylamino)ethyl dihydrogen phosphate
Formula:C3 H10 N O4 P
SMILES:O=P(OCCNC)(O)O
InChi:InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)
Definition date:2013-05-17
Last modified:2013-09-20
Release date:2013-09-25
Identifier:2-(methylamino)ethyl dihydrogen phosphate
1WV
1WV
Name:(2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate
Formula:C17 H32 O4
SMILES:O=C(OCC(O)CO)CCCCC/C=C/CCCCCC
InChi:InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h7-8,16,18-19H,2-6,9-15H2,1H3/t16-/m0/s1
Definition date:2013-07-12
Last modified:2013-09-20
Release date:2013-09-25
Identifier:(2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate
20F
20F
Name:5-(4-fluorophenyl)-3-hydroxy-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one
Formula:C18 H12 F N5 O2
SMILES:Fc1ccc(cc1)C=4C=C(O)C(=O)NC=4c3ccc(c2nnnn2)cc3
InChi:InChI=1S/C18H12FN5O2/c19-13-7-5-10(6-8-13)14-9-15(25)18(26)20-16(14)11-1-3-12(4-2-11)17-21-23-24-22-17/h1-9,25H,(H,20,26)(H,21,22,23,24)
Definition date:2013-08-12
Last modified:2013-09-20
Release date:2013-09-25
Identifier:5-(4-fluorophenyl)-3-hydroxy-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one
20J
20J
Name:7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide
Formula:C8 H7 Cl N2 O2 S
SMILES:Clc1ccc2N=C(NS(=O)(=O)c2c1)C
InChi:InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)
Definition date:2013-08-13
Last modified:2013-09-20
Release date:2013-09-25
Identifier:7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide
20M
20M
Name:N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide
Formula:C22 H28 N6 O4 S2
SMILES:O=S(=O)(N2CCC(N1CCCC1)CC2)c3ccc(cc3)CNC5=Nc4c(cncc4)S(=O)(=O)N5
InChi:InChI=1S/C22H28N6O4S2/c29-33(30)21-16-23-10-7-20(21)25-22(26-33)24-15-17-3-5-19(6-4-17)34(31,32)28-13-8-18(9-14-28)27-11-1-2-12-27/h3-7,10,16,18H,1-2,8-9,11-15H2,(H2,24,25,26)
Definition date:2013-08-13
Last modified:2013-09-20
Release date:2013-09-25
Identifier:N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide
20N
20N
Name:N-[4-(acetylamino)phenyl]cyclopropanecarboxamide
Formula:C12 H14 N2 O2
SMILES:O=C(Nc1ccc(NC(=O)C)cc1)C2CC2
InChi:InChI=1S/C12H14N2O2/c1-8(15)13-10-4-6-11(7-5-10)14-12(16)9-2-3-9/h4-7,9H,2-3H2,1H3,(H,13,15)(H,14,16)
Definition date:2013-08-13
Last modified:2013-09-20
Release date:2013-09-25
Identifier:N-[4-(acetylamino)phenyl]cyclopropanecarboxamide
20O
20O
Name:(1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide
Formula:C21 H18 N2 O3 S
SMILES:O=S(=O)(c1ccccc1)c2ccc(cc2)NC(=O)C4CC4c3cccnc3
InChi:InChI=1S/C21H18N2O3S/c24-21(20-13-19(20)15-5-4-12-22-14-15)23-16-8-10-18(11-9-16)27(25,26)17-6-2-1-3-7-17/h1-12,14,19-20H,13H2,(H,23,24)/t19-,20+/m1/s1
Definition date:2013-08-13
Last modified:2013-09-20
Release date:2013-09-25
Identifier:(1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropanecarboxamide
20P
20P
Name:(1S,2S)-2-phenyl-N-(pyridin-4-yl)cyclopropanecarboxamide
Formula:C15 H14 N2 O
SMILES:O=C(Nc1ccncc1)C3CC3c2ccccc2
InChi:InChI=1S/C15H14N2O/c18-15(17-12-6-8-16-9-7-12)14-10-13(14)11-4-2-1-3-5-11/h1-9,13-14H,10H2,(H,16,17,18)/t13-,14+/m1/s1
Definition date:2013-08-13
Last modified:2013-09-20
Release date:2013-09-25
Identifier:(1S,2S)-2-phenyl-N-(pyridin-4-yl)cyclopropanecarboxamide
20R
20R
Name:N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
Formula:C20 H16 N4 O3 S
SMILES:O=S(=O)(c1ccccc1)c2ccc(cc2)CNC(=O)c3cc4cnnc4nc3
InChi:InChI=1S/C20H16N4O3S/c25-20(16-10-15-13-23-24-19(15)21-12-16)22-11-14-6-8-18(9-7-14)28(26,27)17-4-2-1-3-5-17/h1-10,12-13H,11H2,(H,22,25)(H,21,23,24)
Definition date:2013-08-13
Last modified:2013-09-20
Release date:2013-09-25
Identifier:N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
20T
20T
Name:1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Formula:C26 H24 F3 N4 O10 P S
SMILES:FC(F)(F)c1cc(ccc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4cnn(c4nc3)C5OC(C(O)C5O)COP(=O)(O)O
InChi:InChI=1S/C26H24F3N4O10PS/c27-26(28,29)17-2-1-3-19(9-17)45(40,41)18-6-4-14(5-7-18)10-31-24(36)16-8-15-12-32-33(23(15)30-11-16)25-22(35)21(34)20(43-25)13-42-44(37,38)39/h1-9,11-12,20-22,25,34-35H,10,13H2,(H,31,36)(H2,37,38,39)/t20-,21-,22-,25-/m1/s1
Definition date:2013-08-13
Last modified:2013-09-20
Release date:2013-09-25
Identifier:1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

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数据于2024-08-07公开中

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