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W5G
W5G
Name:4-(5-azaspiro[2.5]octan-5-yl)-7H-pyrrolo[2,3-d]pyrimidine
Formula:C13 H16 N4
SMILES:n2c1nccc1c(nc2)N4CCCC3(CC3)C4
InChi:InChI=1S/C13H16N4/c1-3-13(4-5-13)8-17(7-1)12-10-2-6-14-11(10)15-9-16-12/h2,6,9H,1,3-5,7-8H2,(H,14,15,16)
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:4-(5-azaspiro[2.5]octan-5-yl)-7H-pyrrolo[2,3-d]pyrimidine
W5P
W5P
Name:4-[(3R)-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
Formula:C11 H13 F N4
SMILES:c1nc3nccc3c(n1)N2CCCC(F)C2
InChi:InChI=1S/C11H13FN4/c12-8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6H2,(H,13,14,15)/t8-/m1/s1
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:4-[(3R)-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
W5S
W5S
Name:7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:C13 H14 N4 O
SMILES:n1(c2c(c(c1C)C)c(ncn2)N)Cc3ccco3
InChi:InChI=1S/C13H14N4O/c1-8-9(2)17(6-10-4-3-5-18-10)13-11(8)12(14)15-7-16-13/h3-5,7H,6H2,1-2H3,(H2,14,15,16)
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
W6A
W6A
Name:4-chloro-1H-indole-2-carboxylic acid
Formula:C9 H6 Cl N O2
SMILES:c2cc1c(cc(C(O)=O)n1)c(c2)Cl
InChi:InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:4-chloro-1H-indole-2-carboxylic acid
W6D
W6D
Name:1H-indole-4-carboxamide
Formula:C9 H8 N2 O
SMILES:c2nc1cccc(C(N)=O)c1c2
InChi:InChI=1S/C9H8N2O/c10-9(12)7-2-1-3-8-6(7)4-5-11-8/h1-5,11H,(H2,10,12)
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:1H-indole-4-carboxamide
W6G
W6G
Name:N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
Formula:C8 H7 N3 O2 S2
SMILES:c1(ccccc1)S(Nc2scnn2)(=O)=O
InChi:InChI=1S/C8H7N3O2S2/c12-15(13,7-4-2-1-3-5-7)11-8-10-9-6-14-8/h1-6H,(H,10,11)
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
W6J
W6J
Name:1-(pyridin-2-yl)-1,4-diazepane
Formula:C10 H15 N3
SMILES:C2CN(c1ncccc1)CCCN2
InChi:InChI=1S/C10H15N3/c1-2-6-12-10(4-1)13-8-3-5-11-7-9-13/h1-2,4,6,11H,3,5,7-9H2
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:1-(pyridin-2-yl)-1,4-diazepane
W6M
W6M
Name:3-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}benzoic acid
Formula:C12 H11 N3 O4
SMILES:c2(C(NCc1nc(C)no1)=O)cccc(C(O)=O)c2
InChi:InChI=1S/C12H11N3O4/c1-7-14-10(19-15-7)6-13-11(16)8-3-2-4-9(5-8)12(17)18/h2-5H,6H2,1H3,(H,13,16)(H,17,18)
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:3-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}benzoic acid
W6P
W6P
Name:1,3-dihydro-2H-indol-2-one
Formula:C8 H7 N O
SMILES:C2(=O)Cc1c(cccc1)N2
InChi:InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:1,3-dihydro-2H-indol-2-one
W6S
W6S
Name:4-(1H-pyrazol-3-yl)piperidine
Formula:C8 H13 N3
SMILES:c2cc(C1CCNCC1)nn2
InChi:InChI=1S/C8H13N3/c1-4-9-5-2-7(1)8-3-6-10-11-8/h3,6-7,9H,1-2,4-5H2,(H,10,11)
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:4-(1H-pyrazol-3-yl)piperidine
W6V
W6V
Name:N-(1,3-thiazol-2-yl)benzamide
Formula:C10 H8 N2 O S
SMILES:c2c(C(=O)Nc1nccs1)cccc2
InChi:InChI=1S/C10H8N2OS/c13-9(8-4-2-1-3-5-8)12-10-11-6-7-14-10/h1-7H,(H,11,12,13)
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:N-(1,3-thiazol-2-yl)benzamide
RQS
RQS
Name:N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide
Formula:C20 H16 N4 O
SMILES:n1cnc(c2c1ncc2)c4ccc(CNC(=O)c3ccccc3)cc4
InChi:InChI=1S/C20H16N4O/c25-20(16-4-2-1-3-5-16)22-12-14-6-8-15(9-7-14)18-17-10-11-21-19(17)24-13-23-18/h1-11,13H,12H2,(H,22,25)(H,21,23,24)
Definition date:2020-02-24
Last modified:2020-12-11
Release date:2020-12-16
Identifier:N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide
X2Y
X2Y
Name:2,4-di-O-sulfo-alpha-L-fucopyranose
Formula:C6 H12 O11 S2
SMILES:C1(C(C(C(C(O1)O)OS(O)(=O)=O)O)OS(O)(=O)=O)C
InChi:InChI=1S/C6H12O11S2/c1-2-4(16-18(9,10)11)3(7)5(6(8)15-2)17-19(12,13)14/h2-8H,1H3,(H,9,10,11)(H,12,13,14)/t2-,3+,4+,5-,6+/m0/s1
Synonyms:6-deoxy-2,4-di-O-sulfo-alpha-L-galactopyranose
Definition date:2020-11-23
Last modified:2020-12-11
Release date:2020-12-16
Identifier:6-deoxy-2,4-di-O-sulfo-alpha-L-galactopyranose
X34
X34
Name:4-O-sulfo-alpha-L-fucopyranose
Formula:C6 H12 O8 S
SMILES:C1(C(OS(O)(=O)=O)C(O)C(O)C(O)O1)C
InChi:InChI=1S/C6H12O8S/c1-2-5(14-15(10,11)12)3(7)4(8)6(9)13-2/h2-9H,1H3,(H,10,11,12)/t2-,3-,4-,5+,6+/m0/s1
Synonyms:6-deoxy-4-O-sulfo-alpha-L-galactopyranose
Definition date:2020-11-23
Last modified:2020-12-11
Release date:2020-12-16
Identifier:6-deoxy-4-O-sulfo-alpha-L-galactopyranose
S5M
S5M
Name:4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
Formula:C24 H24 N4 O
SMILES:CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3ncnc4[nH]ccc34
InChi:InChI=1S/C24H24N4O/c1-24(2,3)19-10-8-18(9-11-19)23(29)26-14-16-4-6-17(7-5-16)21-20-12-13-25-22(20)28-15-27-21/h4-13,15H,14H2,1-3H3,(H,26,29)(H,25,27,28)
Definition date:2020-03-04
Last modified:2020-12-11
Release date:2020-12-16
Identifier:4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
W7S
W7S
Name:N-benzylpyrazine-2-carboxamide
Formula:C12 H11 N3 O
SMILES:c2c(CNC(c1cnccn1)=O)cccc2
InChi:InChI=1S/C12H11N3O/c16-12(11-9-13-6-7-14-11)15-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:N-benzylpyrazine-2-carboxamide
W7V
W7V
Name:(1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide
Formula:C11 H15 N3 O
SMILES:C1CCC3C1(C(N(C)c2cnnc2)=O)C3
InChi:InChI=1S/C11H15N3O/c1-14(9-6-12-13-7-9)10(15)11-4-2-3-8(11)5-11/h6-8H,2-5H2,1H3,(H,12,13)/t8-,11-/m1/s1
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:(1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide
W7Y
W7Y
Name:4-[(2R)-2-cyclobutylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
Formula:C14 H18 N4
SMILES:c1(ncnc2nccc12)N4C(C3CCC3)CCC4
InChi:InChI=1S/C14H18N4/c1-3-10(4-1)12-5-2-8-18(12)14-11-6-7-15-13(11)16-9-17-14/h6-7,9-10,12H,1-5,8H2,(H,15,16,17)/t12-/m1/s1
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:4-[(2R)-2-cyclobutylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SZW
SZW
Name:3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile
Formula:C19 H21 Cl N6
SMILES:CN([CH]1CCCN(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23
InChi:InChI=1S/C19H21ClN6/c1-25(14-4-2-8-26(11-14)9-3-7-21)19-17-15-6-5-13(20)10-16(15)24-18(17)22-12-23-19/h5-6,10,12,14H,2-4,8-9,11H2,1H3,(H,22,23,24)/t14-/m0/s1
Definition date:2020-12-08
Last modified:2020-12-11
Release date:2020-12-16
Identifier:3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile
W8A
W8A
Name:{[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid
Formula:C8 H12 N2 O4 S
SMILES:CC(C(N1CCNC1=O)=O)SCC(=O)O
InChi:InChI=1S/C8H12N2O4S/c1-5(15-4-6(11)12)7(13)10-3-2-9-8(10)14/h5H,2-4H2,1H3,(H,9,14)(H,11,12)/t5-/m0/s1
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:{[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid
W8D
W8D
Name:3-{[(2R)-oxolan-2-yl]methyl}-3H-purin-6-amine
Formula:C10 H13 N5 O
SMILES:C3(CN2C=NC(=C1N=CN=C12)N)CCCO3
InChi:InChI=1S/C10H13N5O/c11-9-8-10(13-5-12-8)15(6-14-9)4-7-2-1-3-16-7/h5-7H,1-4,11H2/t7-/m1/s1
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:3-{[(2R)-oxolan-2-yl]methyl}-3H-purin-6-amine
W8J
W8J
Name:3-{3-[(3S)-oxolan-3-yl]propyl}-3H-purin-6-amine
Formula:C12 H17 N5 O
SMILES:C(CN2C=NC(=C1N=CN=C12)N)CC3COCC3
InChi:InChI=1S/C12H17N5O/c13-11-10-12(15-7-14-10)17(8-16-11)4-1-2-9-3-5-18-6-9/h7-9H,1-6,13H2/t9-/m0/s1
Definition date:2020-09-29
Last modified:2020-12-11
Release date:2020-12-16
Identifier:3-{3-[(3S)-oxolan-3-yl]propyl}-3H-purin-6-amine
U8G
U8G
Name:(4-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-2-yl)rhodium
Formula:C14 H23 N3 O4 Rh
SMILES:c1([Rh])n(C)c(c[n+]1C)CC(C(OC)=O)NC(OC(C)(C)C)=O
InChi:InChI=1S/C14H23N3O4.Rh/c1-14(2,3)21-13(19)15-11(12(18)20-6)7-10-8-16(4)9-17(10)5
Definition date:2020-05-04
Last modified:2020-12-11
Release date:2020-12-16
Identifier:(5-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-1H-imidazol-3-ium-2-yl)rhodium
S9A
S9A
Name:~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
Formula:C23 H29 N7 O2
SMILES:CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(Nc4cnn(C)c4)n3
InChi:InChI=1S/C23H29N7O2/c1-15(2)32-20-13-30(14-20)23(31)25-10-18-6-5-17(9-16(18)3)21-7-8-24-22(28-21)27-19-11-26-29(4)12-19/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,25,31)(H,24,27,28)
Definition date:2020-03-06
Last modified:2020-12-11
Release date:2020-12-16
Identifier:~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
WB1
WB1
Name:6-methyl-1H-indole-3-carboxylic acid
Formula:C10 H9 N O2
SMILES:c1c(C)ccc2c(C(O)=O)cnc12
InChi:InChI=1S/C10H9NO2/c1-6-2-3-7-8(10(12)13)5-11-9(7)4-6/h2-5,11H,1H3,(H,12,13)
Definition date:2020-10-05
Last modified:2020-12-11
Release date:2020-12-16
Identifier:6-methyl-1H-indole-3-carboxylic acid

244693

数据于2025-11-12公开中

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