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A1IJV
A1IJV
Name:2-(3,4-dimethoxyphenyl)-3,5-bis(oxidanylidene)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxylic acid
Formula:
SMILES:COc1ccc(cc1OC)N2N=C(C(O)=O)C(=O)N(Cc3cccc(c3)C(F)(F)F)C2=O
InChi:InChI=1S/C20H16F3N3O6/c1-31-14-7-6-13(9-15(14)32-2)26-19(30)25(17(27)16(24-26)18(28)29)10-11-4-3-5-12(8-11)20(21,22)23/h3-9H,10H2,1-2H3,(H,28,29)
Definition date:2024-08-01
Last modified:2024-11-22
Release date:2024-11-27
Identifier:2-(3,4-dimethoxyphenyl)-3,5-bis(oxidanylidene)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxylic acid
A1ILQ
A1ILQ
Name:(2~{R})-2-azanyl-3-[[3-(phenylmethyl)-2~{H}-thiophen-5-yl]carbonylamino]propanoic acid
Formula:C15 H18 N2 O3 S
SMILES:N[CH](CNC(=O)C1=[SH]CC(=C1)Cc2ccccc2)C(O)=O
InChi:InChI=1S/C15H18N2O3S/c16-12(15(19)20)8-17-14(18)13-7-11(9-21-13)6-10-4-2-1-3-5-10/h1-5,7,12,21H,6,8-9,16H2,(H,17,18)(H,19,20)/t12-/m1/s1
Definition date:2024-08-19
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(2~{R})-2-azanyl-3-[[3-(phenylmethyl)-2~{H}-thiophen-5-yl]carbonylamino]propanoic acid
A1ILR
A1ILR
Name:(2~{R})-2-azanyl-3-(2~{H}-thiophen-5-ylcarbonylamino)propanoic acid
Formula:C8 H12 N2 O3 S
SMILES:N[CH](CNC(=O)C1=[SH]CC=C1)C(O)=O
InChi:InChI=1S/C8H12N2O3S/c9-5(8(12)13)4-10-7(11)6-2-1-3-14-6/h1-2,5,14H,3-4,9H2,(H,10,11)(H,12,13)/t5-/m1/s1
Definition date:2024-08-19
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(2~{R})-2-azanyl-3-(2~{H}-thiophen-5-ylcarbonylamino)propanoic acid
A1IME
A1IME
Name:(2~{R})-2-azanyl-3-[(7-methylthieno[3,2-b]pyridin-2-yl)carbonylamino]propanoic acid
Formula:C12 H13 N3 O3 S
SMILES:Cc1ccnc2cc(sc12)C(=O)NC[CH](N)C(O)=O
InChi:InChI=1S/C12H13N3O3S/c1-6-2-3-14-8-4-9(19-10(6)8)11(16)15-5-7(13)12(17)18/h2-4,7H,5,13H2,1H3,(H,15,16)(H,17,18)/t7-/m1/s1
Definition date:2024-08-21
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(2~{R})-2-azanyl-3-[(7-methylthieno[3,2-b]pyridin-2-yl)carbonylamino]propanoic acid
A1ITO
A1ITO
Name:(1~{R})-~{N}-(3-chlorophenyl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide
Formula:C16 H12 Cl N O2
SMILES:Clc1cccc(NC(=O)[CH]2CC(=O)c3ccccc23)c1
InChi:InChI=1S/C16H12ClNO2/c17-10-4-3-5-11(8-10)18-16(20)14-9-15(19)13-7-2-1-6-12(13)14/h1-8,14H,9H2,(H,18,20)/t14-/m1/s1
Synonyms:(1R)-N-(3-chlorophenyl)-3-oxo-indane-1-carboxamide
Definition date:2024-11-08
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(1~{R})-~{N}-(3-chlorophenyl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide
A1ITP
A1ITP
Name:(1~{R})-~{N}-(3-chlorophenyl)-3-oxidanylidene-~{N}-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,2-dihydroindene-1-carboxamide
Formula:C26 H21 Cl N2 O3
SMILES:Clc1cccc(c1)N(C(=O)[CH]2CC(=O)c3ccccc23)c4ccc(cc4)N5CCCC5=O
InChi:InChI=1S/C26H21ClN2O3/c27-17-5-3-6-20(15-17)29(19-12-10-18(11-13-19)28-14-4-9-25(28)31)26(32)23-16-24(30)22-8-2-1-7-21(22)23/h1-3,5-8,10-13,15,23H,4,9,14,16H2/t23-/m1/s1
Synonyms:(1R)-N-(3-chlorophenyl)-3-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]indane-1-carboxamide
Definition date:2024-11-08
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(1~{R})-~{N}-(3-chlorophenyl)-3-oxidanylidene-~{N}-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,2-dihydroindene-1-carboxamide
A1ITV
A1ITV
Name:(1~{R})-~{N}-[4-[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-5-yl]phenyl]-~{N}-(3-chlorophenyl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide
Formula:C26 H18 Cl N3 O4
SMILES:Clc1cccc(c1)N(C(=O)[CH]2CC(=O)c3ccccc23)c4ccc(cc4)C5=CNC(=O)NC5=O
InChi:InChI=1S/C26H18ClN3O4/c27-16-4-3-5-18(12-16)30(25(33)21-13-23(31)20-7-2-1-6-19(20)21)17-10-8-15(9-11-17)22-14-28-26(34)29-24(22)32/h1-12,14,21H,13H2,(H2,28,29,32,34)/t21-/m1/s1
Synonyms:(1R)-N-(3-chlorophenyl)-N-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-3-oxo-indane-1-carboxamide
Definition date:2024-11-12
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(1~{R})-~{N}-[4-[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-5-yl]phenyl]-~{N}-(3-chlorophenyl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide
A1ITW
A1ITW
Name:(3~{S})-3-[(3~{R})-3-phenylpiperidin-1-yl]carbonyl-2,3-dihydroinden-1-one
Formula:C21 H21 N O2
SMILES:O=C1C[CH](C(=O)N2CCC[CH](C2)c3ccccc3)c4ccccc14
InChi:InChI=1S/C21H21NO2/c23-20-13-19(17-10-4-5-11-18(17)20)21(24)22-12-6-9-16(14-22)15-7-2-1-3-8-15/h1-5,7-8,10-11,16,19H,6,9,12-14H2/t16-,19-/m0/s1
Synonyms:(3S)-3-[(3R)-3-phenylpiperidine-1-carbonyl]indan-1-one
Definition date:2024-11-12
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(3~{S})-3-[(3~{R})-3-phenylpiperidin-1-yl]carbonyl-2,3-dihydroinden-1-one
YFM
YFM
Name:7-[[2,6-bis(oxidanylidene)cyclohexylidene]-oxidanyl-methyl]-1,6-dimethyl-4-[[4-(trifluoromethyloxy)phenyl]methyl]-3~{H}-1,4-benzodiazepine-2,5-dione
Formula:C26 H23 F3 N2 O6
SMILES:CN1C(=O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3c(C)c(ccc13)[C](O)=[C]4C(=O)C[CH2]CC4=O
InChi:InChI=1S/C26H23F3N2O6/c1-14-17(24(35)23-19(32)4-3-5-20(23)33)10-11-18-22(14)25(36)31(13-21(34)30(18)2)12-15-6-8-16(9-7-15)37-26(27,28)29/h6-11,35H,3-5,12-13H2,1-2H3
Definition date:2023-11-30
Last modified:2024-11-22
Release date:2024-11-27
Identifier:7-[[2,6-bis(oxidanylidene)cyclohexylidene]-oxidanyl-methyl]-1,6-dimethyl-4-[[4-(trifluoromethyloxy)phenyl]methyl]-3~{H}-1,4-benzodiazepine-2,5-dione
A1BDB
A1BDB
Name:(3S)-piperidine-3-carboxylic acid
Formula:C6 H11 N O2
SMILES:O=C(O)C1CCCNC1
InChi:InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
Definition date:2024-10-14
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(3S)-piperidine-3-carboxylic acid
A1BE8
A1BE8
Name:(1r,3r)-3-[(3-fluoropyridin-2-yl)amino]-1-methylcyclobutan-1-ol
Formula:C10 H13 F N2 O
SMILES:CC1(O)CC(Nc2ncccc2F)C1
InChi:InChI=1S/C10H13FN2O/c1-10(14)5-7(6-10)13-9-8(11)3-2-4-12-9/h2-4,7,14H,5-6H2,1H3,(H,12,13)/t7-,10+
Definition date:2024-11-04
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(1r,3r)-3-[(3-fluoropyridin-2-yl)amino]-1-methylcyclobutan-1-ol
A1BFA
A1BFA
Name:4-acetylpiperazine-1-carboxamide
Formula:C7 H13 N3 O2
SMILES:O=C(N)N1CCN(CC1)C(C)=O
InChi:InChI=1S/C7H13N3O2/c1-6(11)9-2-4-10(5-3-9)7(8)12/h2-5H2,1H3,(H2,8,12)
Definition date:2024-11-04
Last modified:2024-11-22
Release date:2024-11-27
Identifier:4-acetylpiperazine-1-carboxamide
A1BFB
A1BFB
Name:2-oxo-4-propyl-2H-1-benzopyran-7-yl acetate
Formula:C14 H14 O4
SMILES:CC(=O)Oc1ccc2c(c1)OC(=O)C=C2CCC
InChi:InChI=1S/C14H14O4/c1-3-4-10-7-14(16)18-13-8-11(17-9(2)15)5-6-12(10)13/h5-8H,3-4H2,1-2H3
Definition date:2024-11-04
Last modified:2024-11-22
Release date:2024-11-27
Identifier:2-oxo-4-propyl-2H-1-benzopyran-7-yl acetate
A1BFC
A1BFC
Name:3-(2-methylpropanamido)benzamide
Formula:C11 H14 N2 O2
SMILES:O=C(Nc1cc(ccc1)C(N)=O)C(C)C
InChi:InChI=1S/C11H14N2O2/c1-7(2)11(15)13-9-5-3-4-8(6-9)10(12)14/h3-7H,1-2H3,(H2,12,14)(H,13,15)
Definition date:2024-11-04
Last modified:2024-11-22
Release date:2024-11-27
Identifier:3-(2-methylpropanamido)benzamide
A1BFF
A1BFF
Name:N-{[(3S)-1-acetylpiperidin-3-yl]methyl}methanesulfonamide
Formula:C9 H18 N2 O3 S
SMILES:O=C(C)N1CCCC(CNS(C)(=O)=O)C1
InChi:InChI=1S/C9H18N2O3S/c1-8(12)11-5-3-4-9(7-11)6-10-15(2,13)14/h9-10H,3-7H2,1-2H3
Definition date:2024-11-04
Last modified:2024-11-22
Release date:2024-11-27
Identifier:N-{[(3S)-1-acetylpiperidin-3-yl]methyl}methanesulfonamide
A1BFQ
A1BFQ
Name:1,3-dimethyl-1H-pyrazolo[3,4-d]pyridazin-7-ol
Formula:C7 H8 N4 O
SMILES:Oc1nncc2c1n(C)nc2C
InChi:InChI=1S/C7H8N4O/c1-4-5-3-8-9-7(12)6(5)11(2)10-4/h3H,1-2H3,(H,9,12)
Definition date:2024-11-04
Last modified:2024-11-22
Release date:2024-11-27
Identifier:1,3-dimethyl-1H-pyrazolo[3,4-d]pyridazin-7-ol
A1BFR
A1BFR
Name:(5S)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide
Formula:C10 H18 N2 O3
SMILES:CN(C)C(=O)N1CCOCC21COCC2
InChi:InChI=1S/C10H18N2O3/c1-11(2)9(13)12-4-6-15-8-10(12)3-5-14-7-10/h3-8H2,1-2H3/t10-/m0/s1
Definition date:2024-11-04
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(5S)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide
A1BFV
A1BFV
Name:(5-fluoro-3,6-dihydropyridin-1(2H)-yl)(morpholin-4-yl)methanone
Formula:C10 H15 F N2 O2
SMILES:O=C(N1CC(F)=CCC1)N1CCOCC1
InChi:InChI=1S/C10H15FN2O2/c11-9-2-1-3-13(8-9)10(14)12-4-6-15-7-5-12/h2H,1,3-8H2
Definition date:2024-11-04
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(5-fluoro-3,6-dihydropyridin-1(2H)-yl)(morpholin-4-yl)methanone
A1BFY
A1BFY
Name:N-[(9S)-6-oxaspiro[4.5]decan-9-yl]methanesulfonamide
Formula:C10 H19 N O3 S
SMILES:CS(=O)(=O)NC1CC2(CCCC2)OCC1
InChi:InChI=1S/C10H19NO3S/c1-15(12,13)11-9-4-7-14-10(8-9)5-2-3-6-10/h9,11H,2-8H2,1H3
Definition date:2024-11-04
Last modified:2024-11-22
Release date:2024-11-27
Identifier:N-[(9S)-6-oxaspiro[4.5]decan-9-yl]methanesulfonamide
A1BFZ
A1BFZ
Name:N-[(1R)-1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]methanesulfonamide
Formula:C8 H15 N3 O2 S
SMILES:Cn1ncc(C(C)NS(C)(=O)=O)c1C
InChi:InChI=1S/C8H15N3O2S/c1-6(10-14(4,12)13)8-5-9-11(3)7(8)2/h5-6,10H,1-4H3
Definition date:2024-11-04
Last modified:2024-11-22
Release date:2024-11-27
Identifier:N-[(1R)-1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]methanesulfonamide
A1L3Q
A1L3Q
Name:CpY
Formula:C17 H25 N O2
SMILES:CCN(CC)[CH](CO)c1cccc2c(C)c(CC)oc12
InChi:InChI=1S/C17H25NO2/c1-5-16-12(4)13-9-8-10-14(17(13)20-16)15(11-19)18(6-2)7-3/h8-10,15,19H,5-7,11H2,1-4H3/t15-/m0/s1
Synonyms:(2~{R})-2-(diethylamino)-2-(2-ethyl-3-methyl-1-benzofuran-7-yl)ethanol
Definition date:2024-08-16
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(2~{R})-2-(diethylamino)-2-(2-ethyl-3-methyl-1-benzofuran-7-yl)ethanol
A1L3Z
A1L3Z
Name:(2~{S},3~{S},4~{S})-2-[(1~{S})-1,2-bis(oxidanyl)ethyl]pyrrolidine-3,4-diol
Formula:C6 H13 N O4
SMILES:OC[CH](O)[CH]1NC[CH](O)[CH]1O
InChi:InChI=1S/C6H13NO4/c8-2-4(10)5-6(11)3(9)1-7-5/h3-11H,1-2H2/t3-,4+,5-,6+/m0/s1
Definition date:2024-08-22
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(2~{S},3~{S},4~{S})-2-[(1~{S})-1,2-bis(oxidanyl)ethyl]pyrrolidine-3,4-diol
A1LWE
A1LWE
Name:[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:C11 H18 N5 O14 P3
SMILES:CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
InChi:InChI=1S/C11H18N5O14P3/c1-26-7-6(17)4(2-27-32(22,23)30-33(24,25)29-31(19,20)21)28-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1
Definition date:2024-01-15
Last modified:2024-11-22
Release date:2024-11-27
Identifier:[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
A1LXY
A1LXY
Name:~{N},~{N}-diethyl-4-(5-oxidanylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
Formula:C24 H28 N2 O3
SMILES:CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4cccc(O)c24
InChi:InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3
Definition date:2024-02-06
Last modified:2024-11-22
Release date:2024-11-27
Identifier:~{N},~{N}-diethyl-4-(5-oxidanylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
A1A29
A1A29
Name:1-cyclobutyl-N-[3-(dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide
Formula:C26 H34 N4 O4
SMILES:CN(C)CCCNC(=O)c1ccc2nc(c3cc(OC)c(OC)c(OC)c3)n(c2c1)C1CCC1
InChi:InChI=1S/C26H34N4O4/c1-29(2)13-7-12-27-26(31)17-10-11-20-21(14-17)30(19-8-6-9-19)25(28-20)18-15-22(32-3)24(34-5)23(16-18)33-4/h10-11,14-16,19H,6-9,12-13H2,1-5H3,(H,27,31)
Definition date:2024-08-22
Last modified:2024-11-22
Release date:2024-11-27
Identifier:1-cyclobutyl-N-[3-(dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide

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数据于2025-07-09公开中

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