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S7F
S7F
Name:(3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide
Formula:C12 H18 N4 O3 S
SMILES:O=S(=O)(c1cc(C)c(N)nc1)N1CCCC(C1)C(N)=O
InChi:InChI=1S/C12H18N4O3S/c1-8-5-10(6-15-11(8)13)20(18,19)16-4-2-3-9(7-16)12(14)17/h5-6,9H,2-4,7H2,1H3,(H2,13,15)(H2,14,17)/t9-/m0/s1
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide
WXS
WXS
Name:4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one
Formula:C10 H8 N4 O3 S
SMILES:c2(c1c(ncn1)ncn2)SCC3=C(C)OC(=O)O3
InChi:InChI=1S/C10H8N4O3S/c1-5-6(17-10(15)16-5)2-18-9-7-8(12-3-11-7)13-4-14-9/h3-4H,2H2,1H3,(H,11,12,13,14)
Definition date:2020-11-17
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one
WXY
WXY
Name:(1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
Formula:C16 H20 N4 O
SMILES:C4CCC3(CCCN3C(c2c1c(ncc1)ncn2)=O)CC4
InChi:InChI=1S/C16H20N4O/c21-15(13-12-5-9-17-14(12)19-11-18-13)20-10-4-8-16(20)6-2-1-3-7-16/h5,9,11H,1-4,6-8,10H2,(H,17,18,19)
Definition date:2020-11-17
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
S7O
S7O
Name:2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid
Formula:C10 H11 N4 O4
SMILES:O=C(O)CN(C)C(=O)c1c[n+]2C(=O)NNc2cc1
InChi:InChI=1S/C10H10N4O4/c1-13(5-8(15)16)9(17)6-2-3-7-11-12-10(18)14(7)4-6/h2-4H,5H2,1H3,(H2,12,15,16,18)/p+1
Definition date:2022-06-23
Last modified:2022-07-08
Release date:2022-07-13
Identifier:N-methyl-N-(3-oxo-2,3-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carbonyl)glycine
WY7
WY7
Name:3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3H-purin-6-amine
Formula:C13 H10 N6 O2
SMILES:c4(CN2C=NC(=C1N=CN=C12)N)cc(c3ccco3)on4
InChi:InChI=1S/C13H10N6O2/c14-12-11-13(16-6-15-11)19(7-17-12)5-8-4-10(21-18-8)9-2-1-3-20-9/h1-4,6-7H,5,14H2
Definition date:2020-11-17
Last modified:2022-07-08
Release date:2022-07-13
Identifier:3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3H-purin-6-amine
WYA
WYA
Name:3-{[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one
Formula:C14 H12 N8 O
SMILES:c3c(N(C)Cc1n2c(nn1)C(=O)NC=C2)nc4c(c3)nccn4
InChi:InChI=1S/C14H12N8O/c1-21(10-3-2-9-12(18-10)16-5-4-15-9)8-11-19-20-13-14(23)17-6-7-22(11)13/h2-7H,8H2,1H3,(H,17,23)
Definition date:2020-11-17
Last modified:2022-07-08
Release date:2022-07-13
Identifier:3-{[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one
WYG
WYG
Name:[(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
Formula:C12 H14 N4 O3
SMILES:c3cc2c(N1CC(CC(=O)O)OCC1)ncnc2n3
InChi:InChI=1S/C12H14N4O3/c17-10(18)5-8-6-16(3-4-19-8)12-9-1-2-13-11(9)14-7-15-12/h1-2,7-8H,3-6H2,(H,17,18)(H,13,14,15)/t8-/m1/s1
Definition date:2020-11-17
Last modified:2022-07-08
Release date:2022-07-13
Identifier:[(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
WYJ
WYJ
Name:[(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol
Formula:C16 H18 N4 O2
SMILES:c4cc2c(c1c(ncnc1n2)N3CC(C)OC(CO)C3)cc4
InChi:InChI=1S/C16H18N4O2/c1-10-6-20(7-11(8-21)22-10)16-14-12-4-2-3-5-13(12)19-15(14)17-9-18-16/h2-5,9-11,21H,6-8H2,1H3,(H,17,18,19)/t10-,11+/m1/s1
Definition date:2020-11-17
Last modified:2022-07-08
Release date:2022-07-13
Identifier:[(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol
WYY
WYY
Name:3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
Formula:C14 H18 N4 O2
SMILES:c13c(ncnc1N2CCCC(CCC(O)=O)C2)ncc3
InChi:InChI=1S/C14H18N4O2/c19-12(20)4-3-10-2-1-7-18(8-10)14-11-5-6-15-13(11)16-9-17-14/h5-6,9-10H,1-4,7-8H2,(H,19,20)(H,15,16,17)/t10-/m0/s1
Definition date:2020-11-18
Last modified:2022-07-08
Release date:2022-07-13
Identifier:3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
BGI
BGI
Name:(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name)
Formula:C20 H25 N5 O10
SMILES:Oc1ccc(nc1)C(O)C(C)C(N)C(=O)NC(C1OC(N2C=CC(=O)NC2=O)C(O)C1O)C(=O)O
InChi:InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1
Synonyms:Nikkomycin Z
Definition date:2021-11-15
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name)
BJ9
BJ9
Name:1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (non-preferred name)
Formula:C17 H23 N5 O14
SMILES:NC(=O)OCC(O)C(O)C(N)C(=O)NC(C1OC(N2C=C(C(=O)NC2=O)C(=O)O)C(O)C1O)C(=O)O
InChi:InChI=1S/C17H23N5O14/c18-5(7(24)4(23)2-35-16(19)33)12(28)20-6(15(31)32)10-8(25)9(26)13(36-10)22-1-3(14(29)30)11(27)21-17(22)34/h1,4-10,13,23-26H,2,18H2,(H2,19,33)(H,20,28)(H,29,30)(H,31,32)(H,21,27,34)/t4-,5-,6-,7+,8-,9+,10+,13+/m0/s1
Synonyms:Polyoxin d
Definition date:2021-11-15
Last modified:2022-07-08
Release date:2022-07-13
Identifier:1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (non-preferred name)
U5N
U5N
Name:(2~{R})-2-methyl-2~{H}-furan-5-one
Formula:C5 H6 O2
SMILES:C[CH]1OC(=O)C=C1
InChi:InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m1/s1
Definition date:2021-01-22
Last modified:2022-07-08
Release date:2022-07-13
Identifier:(2~{R})-2-methyl-2~{H}-furan-5-one
1JA
1JA
Name:2-ethylpyridine-4-carboximidothioic acid
Formula:C8 H10 N2 S
SMILES:CCc1cc(ccn1)C(S)=N
InChi:InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
Definition date:2021-06-28
Last modified:2022-07-08
Release date:2022-07-13
Identifier:2-ethylpyridine-4-carboximidothioic acid
KMI
KMI
Name:4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine
Formula:C14 H17 N3
SMILES:Cc1cc(nc(N)c1)c1cccc(CNC)c1
InChi:InChI=1S/C14H17N3/c1-10-6-13(17-14(15)7-10)12-5-3-4-11(8-12)9-16-2/h3-8,16H,9H2,1-2H3,(H2,15,17)
Definition date:2022-02-04
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine
KMR
KMR
Name:4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine
Formula:C14 H24 N4
SMILES:Cc1cc(CCCN2CCN(C)CC2)nc(N)c1
InChi:InChI=1S/C14H24N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,3-9H2,1-2H3,(H2,15,16)
Definition date:2022-02-07
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine
L3X
L3X
Name:3'-deoxy-3'-(glycylamino)adenosine 5'-(dihydrogen phosphate)
Formula:C12 H18 N7 O7 P
SMILES:O=P(O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1NC(=O)CN
InChi:InChI=1S/C12H18N7O7P/c13-1-6(20)18-7-5(2-25-27(22,23)24)26-12(9(7)21)19-4-17-8-10(14)15-3-16-11(8)19/h3-5,7,9,12,21H,1-2,13H2,(H,18,20)(H2,14,15,16)(H2,22,23,24)/t5-,7-,9-,12-/m1/s1
Definition date:2022-02-25
Last modified:2022-07-08
Release date:2022-07-13
Identifier:3'-deoxy-3'-(glycylamino)adenosine 5'-(dihydrogen phosphate)
K7U
K7U
Name:6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
Formula:C12 H13 F2 N3
SMILES:Cc1cc(nc(N)c1)C#CCN1CC(F)(F)C1
InChi:InChI=1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)
Definition date:2022-02-03
Last modified:2022-07-08
Release date:2022-07-13
Identifier:6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
K8O
K8O
Name:6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
Formula:C14 H17 F2 N3
SMILES:Cc1cc(C#CCN2CCC(F)(F)CC2)nc(N)c1
InChi:InChI=1S/C14H17F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,4-8H2,1H3,(H2,17,18)
Definition date:2022-02-03
Last modified:2022-07-08
Release date:2022-07-13
Identifier:6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
K90
K90
Name:4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine
Formula:C14 H20 N4
SMILES:Cc1cc(C#CCN2CCN(C)CC2)nc(N)c1
InChi:InChI=1S/C14H20N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,5-9H2,1-2H3,(H2,15,16)
Definition date:2022-02-03
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine
K9C
K9C
Name:4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine
Formula:C10 H13 N3
SMILES:Cc1cc(C#CCNC)nc(N)c1
InChi:InChI=1S/C10H13N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,5H2,1-2H3,(H2,11,13)
Definition date:2022-02-03
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine
KKU
KKU
Name:4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine
Formula:C10 H17 N3
SMILES:Cc1cc(CCCNC)nc(N)c1
InChi:InChI=1S/C10H17N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,3-5H2,1-2H3,(H2,11,13)
Definition date:2022-02-04
Last modified:2022-07-08
Release date:2022-07-13
Identifier:4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine
KL0
KL0
Name:6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine
Formula:C11 H19 N3
SMILES:Cc1cc(CCCN(C)C)nc(N)c1
InChi:InChI=1S/C11H19N3/c1-9-7-10(13-11(12)8-9)5-4-6-14(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13)
Definition date:2022-02-04
Last modified:2022-07-08
Release date:2022-07-13
Identifier:6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine
56I
56I
Name:[(1R,2R,3R,4R,5S)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid
Formula:C7 H15 N O7 S
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1N[S](O)(=O)=O
InChi:InChI=1S/C7H15NO7S/c9-2-3-4(8-16(13,14)15)1-5(10)7(12)6(3)11/h3-12H,1-2H2,(H,13,14,15)/t3-,4+,5-,6+,7+/m0/s1
Definition date:2021-07-07
Last modified:2022-07-08
Release date:2022-07-13
Identifier:[(1~{R},2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid
57I
57I
Name:methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside
Formula:C22 H23 N O10
SMILES:COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccccc1[N+]([O-])=O
InChi:InChI=1S/C22H23NO10/c1-12-7-9-13(10-8-12)20(26)32-18-17(25)16(11-24)31-22(30-2)19(18)33-21(27)14-5-3-4-6-15(14)23(28)29/h3-10,16-19,22,24-25H,11H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1
Definition date:2021-07-16
Last modified:2022-07-08
Release date:2022-07-13
Identifier:methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside
4I0
4I0
Name:2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile
Formula:C30 H34 F2 N8 O S
SMILES:CCc1nc2ccc(cn2c1N(C)[CH]3NC(=C(S3)C#N)c4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[CH](F)C6
InChi:InChI=1S/C30H34F2N8OS/c1-3-24-29(36(2)30-35-28(25(16-33)42-30)20-4-6-21(31)7-5-20)40-18-23(8-9-26(40)34-24)38-14-12-37(13-15-38)19-27(41)39-11-10-22(32)17-39/h4-9,18,22,30,35H,3,10-15,17,19H2,1-2H3/t22-,30+/m1/s1
Definition date:2021-06-30
Last modified:2022-07-08
Release date:2022-07-13
Identifier:2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile

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數據於2024-07-10公開中

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