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A1IZK
A1IZK
Name:1-[4-(3-methyl-4-phenyl-phenyl)carbonyl-1,4-diazepan-1-yl]ethanone
Formula:C21 H24 N2 O2
SMILES:CC(=O)N1CCCN(CC1)C(=O)c2ccc(c(C)c2)c3ccccc3
InChi:InChI=1S/C21H24N2O2/c1-16-15-19(9-10-20(16)18-7-4-3-5-8-18)21(25)23-12-6-11-22(13-14-23)17(2)24/h3-5,7-10,15H,6,11-14H2,1-2H3
Definition date:2025-01-22
Last modified:2025-05-16
Release date:2025-05-21
Identifier:1-[4-(3-methyl-4-phenyl-phenyl)carbonyl-1,4-diazepan-1-yl]ethanone
A1L57
A1L57
Name:~{N}-[(~{E},2~{S})-4-cyclopropyl-1-[(6-ethoxypyridin-3-yl)amino]-1-oxidanylidene-but-3-en-2-yl]-4-(pyridin-4-ylamino)benzamide
Formula:C26 H27 N5 O3
SMILES:CCOc1ccc(NC(=O)[CH](NC(=O)c2ccc(Nc3ccncc3)cc2)C=CC4CC4)cn1
InChi:InChI=1S/C26H27N5O3/c1-2-34-24-12-10-22(17-28-24)30-26(33)23(11-5-18-3-4-18)31-25(32)19-6-8-20(9-7-19)29-21-13-15-27-16-14-21/h5-18,23H,2-4H2,1H3,(H,27,29)(H,30,33)(H,31,32)/b11-5+/t23-/m0/s1
Definition date:2024-11-22
Last modified:2025-05-16
Release date:2025-05-21
Identifier:~{N}-[(~{E},2~{S})-4-cyclopropyl-1-[(6-ethoxypyridin-3-yl)amino]-1-oxidanylidene-but-3-en-2-yl]-4-(pyridin-4-ylamino)benzamide
A1L58
A1L58
Name:~{N}-[(2~{S})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(pyridin-4-ylamino)benzamide
Formula:C29 H36 N6 O3
SMILES:CCCC[CH](NC(=O)c1cccc(Nc2ccncc2)c1)C(=O)Nc3ccc(OC4CCN(C)CC4)nc3
InChi:InChI=1S/C29H36N6O3/c1-3-4-8-26(34-28(36)21-6-5-7-23(19-21)32-22-11-15-30-16-12-22)29(37)33-24-9-10-27(31-20-24)38-25-13-17-35(2)18-14-25/h5-7,9-12,15-16,19-20,25-26H,3-4,8,13-14,17-18H2,1-2H3,(H,30,32)(H,33,37)(H,34,36)/t26-/m0/s1
Definition date:2024-11-22
Last modified:2025-05-16
Release date:2025-05-21
Identifier:~{N}-[(2~{S})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(pyridin-4-ylamino)benzamide
A1L6A
A1L6A
Name:[(~{S})-(3-hexoxyphenyl)-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]sulfanyl-methyl]phosphonic acid
Formula:C16 H26 N O6 P S
SMILES:CCCCCCOc1cccc(c1)[CH](SCC(=O)N(C)O)[P](O)(O)=O
InChi:InChI=1S/C16H26NO6PS/c1-3-4-5-6-10-23-14-9-7-8-13(11-14)16(24(20,21)22)25-12-15(18)17(2)19/h7-9,11,16,19H,3-6,10,12H2,1-2H3,(H2,20,21,22)/t16-/m0/s1
Definition date:2024-11-25
Last modified:2025-05-16
Release date:2025-05-21
Identifier:[(~{S})-(3-hexoxyphenyl)-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]sulfanyl-methyl]phosphonic acid
A1L6Q
A1L6Q
Name:(2~{E})-2-[(4~{R})-4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-ethanenitrile
Formula:C14 H10 Cl N3 S2
SMILES:Clc1ccccc1[CH]2CSC(S2)=C(C#N)n3ccnc3
InChi:InChI=1S/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+/t13-/m0/s1
Synonyms:lanoconazole
Definition date:2024-12-07
Last modified:2025-05-16
Release date:2025-05-21
Identifier:(2~{E})-2-[(4~{R})-4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-ethanenitrile
A1L6X
A1L6X
Name:1-[(2S)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole
Formula:C18 H14 Cl4 N2 O
SMILES:Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1
InChi:InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m1/s1
Synonyms:miconazole
Definition date:2024-12-10
Last modified:2025-05-16
Release date:2025-05-21
Identifier:1-[(2~{S})-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole
A1B7U
A1B7U
Name:5-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)-3-(methylamino)pyridine-2-carboxylic acid
Formula:C22 H17 Cl2 F2 N3 O3
SMILES:OC(=O)c1ncc(cc1NC)CN(Cc1cccc(Cl)c1Cl)C(=O)c1cc(F)cc(F)c1
InChi:InChI=1S/C22H17Cl2F2N3O3/c1-27-18-5-12(9-28-20(18)22(31)32)10-29(11-13-3-2-4-17(23)19(13)24)21(30)14-6-15(25)8-16(26)7-14/h2-9,27H,10-11H2,1H3,(H,31,32)
Definition date:2025-04-04
Last modified:2025-05-16
Release date:2025-05-21
Identifier:5-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)-3-(methylamino)pyridine-2-carboxylic acid
A1B7V
A1B7V
Name:5-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)pyridine-2-carboxylic acid
Formula:C21 H14 Cl2 F2 N2 O3
SMILES:OC(=O)c1ccc(CN(Cc2cccc(Cl)c2Cl)C(=O)c2cc(F)cc(F)c2)cn1
InChi:InChI=1S/C21H14Cl2F2N2O3/c22-17-3-1-2-13(19(17)23)11-27(10-12-4-5-18(21(29)30)26-9-12)20(28)14-6-15(24)8-16(25)7-14/h1-9H,10-11H2,(H,29,30)
Definition date:2025-04-04
Last modified:2025-05-16
Release date:2025-05-21
Identifier:5-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)pyridine-2-carboxylic acid
A1A2F
A1A2F
Name:[(2R,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Formula:C13 H18 N4 O
SMILES:OCC1C(C)CCCN1c1ncnc2[NH]ccc12
InChi:InChI=1S/C13H18N4O/c1-9-3-2-6-17(11(9)7-18)13-10-4-5-14-12(10)15-8-16-13/h4-5,8-9,11,18H,2-3,6-7H2,1H3,(H,14,15,16)/t9-,11-/m0/s1
Definition date:2024-08-16
Last modified:2025-05-16
Release date:2025-05-21
Identifier:[(2R,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
R9D
R9D
Name:methyl 4-fluoro-D-phenylalaninate
Formula:C10 H12 F N O2
SMILES:c1(ccc(cc1)F)CC(N)C(OC)=O
InChi:InChI=1S/C10H12FNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3/t9-/m1/s1
Definition date:2020-02-10
Last modified:2025-05-16
Release date:2025-05-21
Identifier:methyl 4-fluoro-D-phenylalaninate
3LU
3LU
Name:1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium
Formula:C21 H22 N3 O8 S2
SMILES:O=S(=O)(O)C(c1ccccc1)C(=O)NC(C(=O)O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3
InChi:InChI=1S/C21H21N3O8S2/c25-18(17(34(30,31)32)13-7-3-1-4-8-13)22-16(21(28)29)19-23-15(20(26)27)14(12-33-19)11-24-9-5-2-6-10-24/h1-10,16-17,19,23H,11-12H2,(H3-,22,25,26,27,28,29,30,31,32)/p+1/t16-,17+,19+/m0/s1
Synonyms:Cefsulodin, bound form
Definition date:2014-09-19
Last modified:2025-05-15
Release date:2015-07-01
Identifier:1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyridinium
A1CAA
A1CAA
Name:(3P)-3-(5,7-difluoro-4-oxo-1,4-dihydroquinolin-2-yl)-4-(methanesulfonyl)benzonitrile
Formula:C17 H10 F2 N2 O3 S
SMILES:CS(=O)(=O)c1ccc(C#N)cc1C1=CC(=O)c2c(cc(F)cc2F)N1
InChi:InChI=1S/C17H10F2N2O3S/c1-25(23,24)16-3-2-9(8-20)4-11(16)13-7-15(22)17-12(19)5-10(18)6-14(17)21-13/h2-7H,1H3,(H,21,22)
Definition date:2025-04-21
Last modified:2025-05-09
Release date:2025-05-14
Identifier:(3P)-3-(5,7-difluoro-4-oxo-1,4-dihydroquinolin-2-yl)-4-(methanesulfonyl)benzonitrile
A1D9Q
A1D9Q
Name:(3~{S})-1',1'-bis(chloranyl)-5-methyl-spiro[1~{H}-indole-3,2'-cyclopropane]-2-one
Formula:C11 H9 Cl2 N O
SMILES:Cc1ccc2NC(=O)[C]3(CC3(Cl)Cl)c2c1
InChi:InChI=1S/C11H9Cl2NO/c1-6-2-3-8-7(4-6)10(9(15)14-8)5-11(10,12)13/h2-4H,5H2,1H3,(H,14,15)/t10-/m0/s1
Definition date:2024-07-05
Last modified:2025-05-09
Release date:2025-05-14
Identifier:(3~{S})-1',1'-bis(chloranyl)-5-methyl-spiro[1~{H}-indole-3,2'-cyclopropane]-2-one
A1D9X
A1D9X
Name:~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-~{N}-(2,2-dimethylpropyl)-5-nitro-pyrimidin-4-amine
Formula:C13 H19 Cl N4 O4 S
SMILES:CC(C)(C)CN([CH]1CC[S](=O)(=O)C1)c2nc(Cl)ncc2[N+]([O-])=O
InChi:InChI=1S/C13H19ClN4O4S/c1-13(2,3)8-17(9-4-5-23(21,22)7-9)11-10(18(19)20)6-15-12(14)16-11/h6,9H,4-5,7-8H2,1-3H3/t9-/m1/s1
Definition date:2024-07-09
Last modified:2025-05-09
Release date:2025-05-14
Identifier:~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-~{N}-(2,2-dimethylpropyl)-5-nitro-pyrimidin-4-amine
A1EJR
A1EJR
Name:(2S)-2-azanyl-6-[6-[[(2R)-1-[4-[2-[3-bromanyl-2-(2-hydroxy-2-oxoethyloxy)-5-methyl-phenyl]ethynyl]phenyl]-4-(methylamino)-4-oxidanylidene-butan-2-yl]carbamoyl]-3-oxidanylidene-1H-indazol-2-yl]hexanoic acid
Formula:C36 H38 Br N5 O8
SMILES:CNC(=O)C[CH](Cc1ccc(cc1)C#Cc2cc(C)cc(Br)c2OCC(O)=O)NC(=O)c3ccc4c(NN(CCCC[CH](N)C(O)=O)C4=O)c3
InChi:InChI=1S/C36H38BrN5O8/c1-21-15-24(33(28(37)16-21)50-20-32(44)45)11-10-22-6-8-23(9-7-22)17-26(19-31(43)39-2)40-34(46)25-12-13-27-30(18-25)41-42(35(27)47)14-4-3-5-29(38)36(48)49/h6-9,12-13,15-16,18,26,29,41H,3-5,14,17,19-20,38H2,1-2H3,(H,39,43)(H,40,46)(H,44,45)(H,48,49)/t26-,29+/m1/s1
Definition date:2025-01-17
Last modified:2025-05-09
Release date:2025-05-14
Identifier:(2~{S})-2-azanyl-6-[6-[[(2~{R})-1-[4-[2-[3-bromanyl-2-(2-hydroxy-2-oxoethyloxy)-5-methyl-phenyl]ethynyl]phenyl]-4-(methylamino)-4-oxidanylidene-butan-2-yl]carbamoyl]-3-oxidanylidene-1~{H}-indazol-2-yl]hexanoic acid
A1EJW
A1EJW
Name:3-azanyl-7-chloranyl-4-(2-methyl-5-oxidanyl-phenyl)-1H-1,5-naphthyridin-2-one
Formula:C15 H12 Cl N3 O2
SMILES:Cc1ccc(O)cc1C2=C(N)C(=O)Nc3cc(Cl)cnc23
InChi:InChI=1S/C15H12ClN3O2/c1-7-2-3-9(20)5-10(7)12-13(17)15(21)19-11-4-8(16)6-18-14(11)12/h2-6,20H,17H2,1H3,(H,19,21)
Definition date:2025-01-17
Last modified:2025-05-09
Release date:2025-05-14
Identifier:3-azanyl-7-chloranyl-4-(2-methyl-5-oxidanyl-phenyl)-1~{H}-1,5-naphthyridin-2-one
A1EJX
A1EJX
Name:4-[7-azanyl-8-(7-fluoranyl-1H-indazol-4-yl)-6-oxidanylidene-5H-1,5-naphthyridin-3-yl]-N,N-dimethyl-benzamide
Formula:C24 H19 F N6 O2
SMILES:CN(C)C(=O)c1ccc(cc1)c2cnc3c(NC(=O)C(=C3c4ccc(F)c5[nH]ncc45)N)c2
InChi:InChI=1S/C24H19FN6O2/c1-31(2)24(33)13-5-3-12(4-6-13)14-9-18-22(27-10-14)19(20(26)23(32)29-18)15-7-8-17(25)21-16(15)11-28-30-21/h3-11H,26H2,1-2H3,(H,28,30)(H,29,32)
Definition date:2025-01-17
Last modified:2025-05-09
Release date:2025-05-14
Identifier:4-[7-azanyl-8-(7-fluoranyl-1~{H}-indazol-4-yl)-6-oxidanylidene-5~{H}-1,5-naphthyridin-3-yl]-~{N},~{N}-dimethyl-benzamide
A1ILZ
A1ILZ
Name:3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2~{R})-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
Formula:C24 H25 Cl N4 O4
SMILES:COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[CH]5CCCO5
InChi:InChI=1S/C24H25ClN4O4/c1-31-23-16(25)5-2-6-18(23)29-22-20-17(8-10-27-24(20)30)28-21(22)15-7-9-26-12-19(15)33-13-14-4-3-11-32-14/h2,5-7,9,12,14,28-29H,3-4,8,10-11,13H2,1H3,(H,27,30)/t14-/m1/s1
Definition date:2024-08-20
Last modified:2025-05-09
Release date:2025-05-14
Identifier:3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2~{R})-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
A1IMT
A1IMT
Name:(2R,3S)-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2-methyl-pyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one
Formula:C32 H37 Cl N6 O3
SMILES:COc1c(Cl)cccc1N[CH]2[CH](NC3=C2C(=O)NCC3)c4ccncc4C#C[C]5(C)CCCN5C(=O)C=CCN(C)C
InChi:InChI=1S/C32H37ClN6O3/c1-32(14-7-19-39(32)26(40)10-6-18-38(2)3)15-11-21-20-34-16-12-22(21)28-29(27-24(36-28)13-17-35-31(27)41)37-25-9-5-8-23(33)30(25)42-4/h5-6,8-10,12,16,20,28-29,36-37H,7,13-14,17-19H2,1-4H3,(H,35,41)/b10-6-/t28-,29+,32-/m1/s1
Definition date:2024-08-27
Last modified:2025-05-09
Release date:2025-05-14
Identifier:(2~{R},3~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2~{R})-1-[(~{E})-4-(dimethylamino)but-2-enoyl]-2-methyl-pyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one
A1IOW
A1IOW
Name:(1~{S},2~{R},4~{R})-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
Formula:C18 H26 O2
SMILES:CC(C)[C]12CC[C](C)(O1)[CH](C2)OCc3ccccc3C
InChi:InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16?,17-,18+/m0/s1
Definition date:2024-09-17
Last modified:2025-05-09
Release date:2025-05-14
Identifier:(1~{S},2~{R},4~{R})-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
A1IPE
A1IPE
Name:Oxaziclomefone
Formula:C20 H19 Cl2 N O2
SMILES:CC1=C(C(=O)N(CO1)C(C)(C)c2cc(Cl)cc(Cl)c2)c3ccccc3
InChi:InChI=1S/C20H19Cl2NO2/c1-13-18(14-7-5-4-6-8-14)19(24)23(12-25-13)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3
Synonyms:3-[2-[3,5-bis(chloranyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2~{H}-1,3-oxazin-4-one
Definition date:2024-09-20
Last modified:2025-05-09
Release date:2025-05-14
Identifier:3-[2-[3,5-bis(chloranyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2~{H}-1,3-oxazin-4-one
A1IPM
A1IPM
Name:1,4-dimethyl-6-(methylamino)pyridine-3-carboxamide
Formula:C9 H14 N3 O
SMILES:CNc1cc(C)c(c[n+]1C)C(N)=O
InChi:InChI=1S/C9H13N3O/c1-6-4-8(11-2)12(3)5-7(6)9(10)13/h4-5H,1-3H3,(H2,10,13)/p+1
Definition date:2024-09-25
Last modified:2025-05-09
Release date:2025-05-14
Identifier:1,4-dimethyl-6-(methylamino)pyridin-1-ium-3-carboxamide
A1IPO
A1IPO
Name:4-methoxy-2,3-dimethyl-pyridine
Formula:C8 H11 N O
SMILES:COc1ccnc(C)c1C
InChi:InChI=1S/C8H11NO/c1-6-7(2)9-5-4-8(6)10-3/h4-5H,1-3H3
Definition date:2024-09-26
Last modified:2025-05-09
Release date:2025-05-14
Identifier:4-methoxy-2,3-dimethyl-pyridine
A1IQR
A1IQR
Name:3,4-dihydroisoquinolin-1-amine
Formula:C9 H10 N2
SMILES:NC1=NCCc2ccccc12
InChi:InChI=1S/C9H10N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2,(H2,10,11)
Definition date:2024-10-02
Last modified:2025-05-09
Release date:2025-05-14
Identifier:3,4-dihydroisoquinolin-1-amine
A1IV8
A1IV8
Name:~{N}-(3-chlorophenyl)-2-[4-(2-fluorophenyl)-3-methoxy-5-oxidanylidene-2~{H}-pyrrol-1-yl]-2-methyl-propanamide
Formula:C21 H20 Cl F N2 O3
SMILES:COC1=C(C(=O)N(C1)C(C)(C)C(=O)Nc2cccc(Cl)c2)c3ccccc3F
InChi:InChI=1S/C21H20ClFN2O3/c1-21(2,20(27)24-14-8-6-7-13(22)11-14)25-12-17(28-3)18(19(25)26)15-9-4-5-10-16(15)23/h4-11H,12H2,1-3H3,(H,24,27)
Definition date:2024-12-06
Last modified:2025-05-09
Release date:2025-05-14
Identifier:~{N}-(3-chlorophenyl)-2-[4-(2-fluorophenyl)-3-methoxy-5-oxidanylidene-2~{H}-pyrrol-1-yl]-2-methyl-propanamide

238582

数据于2025-07-09公开中

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