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A1BVR
A1BVR
表記:5-(5-bromo-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidin]-1'-yl)-3-chloropyridine-2-carbonitrile
組成式:C19 H16 Br Cl N4 O
SMILES:Clc1cc(cnc1C#N)N1CCC2(CC1)C(=O)N(C)c1ccc(Br)cc12
InChi:InChI=1S/C19H16BrClN4O/c1-24-17-3-2-12(20)8-14(17)19(18(24)26)4-6-25(7-5-19)13-9-15(21)16(10-22)23-11-13/h2-3,8-9,11H,4-7H2,1H3
定義日:2025-01-31
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:5-(5-bromo-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidin]-1'-yl)-3-chloropyridine-2-carbonitrile
A1BW1
A1BW1
表記:methyl {[(1S,3s)-3-{[(2P)-2-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-5-{[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl}pyridin-4-yl]amino}cyclobutyl]methyl}carbamate
組成式:C26 H30 F N7 O4
SMILES:CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC1CC(CNC(=O)OC)C1)c1ccc2cc(cnn12)C#N
InChi:InChI=1S/C26H30FN7O4/c1-26(2,37)23(27)14-30-24(35)19-13-29-21(22-5-4-18-8-16(10-28)12-32-34(18)22)9-20(19)33-17-6-15(7-17)11-31-25(36)38-3/h4-5,8-9,12-13,15,17,23,37H,6-7,11,14H2,1-3H3,(H,29,33)(H,30,35)(H,31,36)/t15-,17+,23-/m0/s1
定義日:2025-02-14
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:methyl {[(1S,3s)-3-{[(2P)-2-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-5-{[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl}pyridin-4-yl]amino}cyclobutyl]methyl}carbamate
A1BWY
A1BWY
表記:(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
組成式:C29 H31 F3 N8 O2
SMILES:FC(F)n1cc(cn1)C1CCC(Nc2cc(ncc2C(=O)NCC(F)C(C)(C)O)c2ccc3cc(C#N)cnn32)CC1
InChi:InChI=1S/C29H31F3N8O2/c1-29(2,42)26(30)15-35-27(41)22-14-34-24(25-8-7-21-9-17(11-33)12-37-40(21)25)10-23(22)38-20-5-3-18(4-6-20)19-13-36-39(16-19)28(31)32/h7-10,12-14,16,18,20,26,28,42H,3-6,15H2,1-2H3,(H,34,38)(H,35,41)/t18-,20+,26-/m0/s1
定義日:2025-02-14
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
A1BWZ
A1BWZ
表記:(6P)-4-{[(1S)-1-cyanoethyl]amino}-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
組成式:C22 H22 F N7 O2
SMILES:CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC(C)C#N)c1ccc2cc(cnn12)C#N
InChi:InChI=1S/C22H22FN7O2/c1-13(8-24)29-17-7-18(19-5-4-15-6-14(9-25)10-28-30(15)19)26-11-16(17)21(31)27-12-20(23)22(2,3)32/h4-7,10-11,13,20,32H,12H2,1-3H3,(H,26,29)(H,27,31)
定義日:2025-02-14
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:(6P)-4-{[(1S)-1-cyanoethyl]amino}-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
A1BZK
A1BZK
表記:(2R)-2-amino-2-{1-[(5M)-5-(3,5-dichloropyridin-2-yl)isoquinolin-1-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one
組成式:C25 H27 Cl2 N5 O
SMILES:NC(C(=O)N1CCCC1)C1CCN(CC1)c1nccc2c1cccc2c1ncc(Cl)cc1Cl
InChi:InChI=1S/C25H27Cl2N5O/c26-17-14-21(27)23(30-15-17)19-4-3-5-20-18(19)6-9-29-24(20)31-12-7-16(8-13-31)22(28)25(33)32-10-1-2-11-32/h3-6,9,14-16,22H,1-2,7-8,10-13,28H2
定義日:2025-03-07
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:(2R)-2-amino-2-{1-[(5M)-5-(3,5-dichloropyridin-2-yl)isoquinolin-1-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one
A1CAV
A1CAV
表記:(3S)-3-(6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-yl)piperidine-2,6-dione
組成式:C19 H21 N3 O4
SMILES:O=C1NC(=O)CCC1N1Cc2c3OCC4(CCNCC4)c3ccc2C1=O
InChi:InChI=1S/C19H21N3O4/c23-15-4-3-14(17(24)21-15)22-9-12-11(18(22)25)1-2-13-16(12)26-10-19(13)5-7-20-8-6-19/h1-2,14,20H,3-10H2,(H,21,23,24)/t14-/m0/s1
定義日:2025-04-28
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:(3S)-3-(6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-yl)piperidine-2,6-dione
A1CAW
A1CAW
表記:(1P)-1-[(4S)-8H-spiro[furo[2,3-c]imidazo[1,2-a]pyridine-7,4'-piperidin]-3-yl]pyrimidine-2,4(1H,3H)-dione
組成式:C17 H17 N5 O3
SMILES:O=C1C=CN(C(=O)N1)c1cnc2c3OCC4(CCNCC4)c3ccn12
InChi:InChI=1S/C17H17N5O3/c23-12-2-8-22(16(24)20-12)13-9-19-15-14-11(1-7-21(13)15)17(10-25-14)3-5-18-6-4-17/h1-2,7-9,18H,3-6,10H2,(H,20,23,24)
定義日:2025-04-28
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:(1P)-1-[(4S)-8H-spiro[furo[2,3-c]imidazo[1,2-a]pyridine-7,4'-piperidin]-3-yl]pyrimidine-2,4(1H,3H)-dione
A1EKO
A1EKO
表記:alpha-L-Glucopyranose
組成式:C6 H12 O6
SMILES:OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1
別名:alpha-L-glucose
定義日:2025-01-23
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:(2~{R},3~{S},4~{R},5~{R},6~{S})-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
A1L1Z
A1L1Z
表記:Herbacetin
組成式:C15 H10 O7
SMILES:Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)c(O)c3O2
InChi:InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H
別名:2-(4-hydroxyphenyl)-3,5,7,8-tetrakis(oxidanyl)chromen-4-one
定義日:2024-05-23
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:2-(4-hydroxyphenyl)-3,5,7,8-tetrakis(oxidanyl)chromen-4-one
A1L3F
A1L3F
表記:(5-chloranylpyridin-2-yl)methanamine
組成式:C6 H7 Cl N2
SMILES:NCc1ccc(Cl)cn1
InChi:InChI=1S/C6H7ClN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H,3,8H2
定義日:2024-08-02
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:(5-chloranylpyridin-2-yl)methanamine
A1L4H
A1L4H
表記:4-[3-(hydroxymethyl)phenoxy]-~{N}-methyl-~{N}-[3-methyl-4-[[(3~{S})-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
組成式:C28 H39 N3 O3
SMILES:C[CH]1CN(CCN1)Cc2ccc(cc2C)N(C)C(=O)[CH]3CC[CH](CC3)Oc4cccc(CO)c4
InChi:InChI=1S/C28H39N3O3/c1-20-15-25(10-7-24(20)18-31-14-13-29-21(2)17-31)30(3)28(33)23-8-11-26(12-9-23)34-27-6-4-5-22(16-27)19-32/h4-7,10,15-16,21,23,26,29,32H,8-9,11-14,17-19H2,1-3H3/t21-,23-,26-/m0/s1
別名:DS-3801b
定義日:2024-10-01
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:4-[3-(hydroxymethyl)phenoxy]-~{N}-methyl-~{N}-[3-methyl-4-[[(3~{S})-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
A1LVE
A1LVE
表記:(3S,6S)-3-(2-methylpropyl)-6-[(2S)-4-oxidanylbutan-2-yl]piperazine-2,5-dione
組成式:C12 H22 N2 O3
SMILES:CC(C)C[CH]1NC(=O)[CH](NC1=O)[CH](C)CCO
InChi:InChI=1S/C12H22N2O3/c1-7(2)6-9-11(16)14-10(12(17)13-9)8(3)4-5-15/h7-10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)
定義日:2023-12-20
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:(3~{S},6~{S})-3-(2-methylpropyl)-6-[(2~{S})-4-oxidanylbutan-2-yl]piperazine-2,5-dione
A1IBY
A1IBY
表記:3-chloranyl-~{N}-(pyridin-2-ylmethyl)benzamide
組成式:C13 H11 Cl N2 O
SMILES:Clc1cccc(c1)C(=O)NCc2ccccn2
InChi:InChI=1S/C13H11ClN2O/c14-11-5-3-4-10(8-11)13(17)16-9-12-6-1-2-7-15-12/h1-8H,9H2,(H,16,17)
定義日:2024-05-20
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:3-chloranyl-~{N}-(pyridin-2-ylmethyl)benzamide
A1IBZ
A1IBZ
表記:(2~{S})-2-acetamido-~{N}-[(2~{S},3~{R})-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-6-[[(3~{R})-3-(3,4-dichlorophenyl)sulfanylbutanoyl]amino]hexanamide
組成式:C22 H32 Cl2 N4 O5 S
SMILES:C[CH](O)[CH](NC(=O)[CH](CCCCNC(=O)C[CH](C)Sc1ccc(Cl)c(Cl)c1)NC(C)=O)C(N)=O
InChi:InChI=1S/C22H32Cl2N4O5S/c1-12(34-15-7-8-16(23)17(24)11-15)10-19(31)26-9-5-4-6-18(27-14(3)30)22(33)28-20(13(2)29)21(25)32/h7-8,11-13,18,20,29H,4-6,9-10H2,1-3H3,(H2,25,32)(H,26,31)(H,27,30)(H,28,33)/t12-,13-,18+,20+/m1/s1
定義日:2024-05-20
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:(2~{S})-2-acetamido-~{N}-[(2~{S},3~{R})-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-6-[[(3~{R})-3-(3,4-dichlorophenyl)sulfanylbutanoyl]amino]hexanamide
A1IJH
A1IJH
表記:Tungstopterin cofactor
組成式:C20 H22 Mg N10 O12 P2 S4 W
SMILES:NC1=NC2=C(N[CH]3[CH](N2)O[CH]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[CH]5O[CH]6NC7=C(N[CH]6C8=C5S[W]9(SC4=C3S9)S8)C(=O)NC(=N7)N)C(=O)N1
InChi:InChI=1S/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19
定義日:2024-07-31
最終更新日:2025-05-23
公開日:2025-05-28
A1IPF
A1IPF
表記:(3~{a}~{S},8~{a}~{R})-2-[8,8-bis(chloranyl)-7-propan-2-yl-7$l^{3}-oxa-8$l^{5}-ruthenabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl]-1,3-bis(2,4,6-trimethylphenyl)-3~{a},7,8,8~{a}-tetrahydroimidazo[4,5-d][1,2,7]thiadiazepine 6,6-dioxide
組成式:C33 H44 Cl2 N4 O3 Ru S
SMILES:CC(C)[O+]1c2ccccc2C[Ru]1(Cl)(Cl)C3N([CH]4CN[S](=O)(=O)NC[CH]4N3c5c(C)cc(C)cc5C)c6c(C)cc(C)cc6C
InChi:InChI=1S/C23H31N4O2S.C10H13O.2ClH.Ru/c1-14-7-16(3)22(17(4)8-14)26-13-27(23-18(5)9-15(2)10-19(23)6)21-12-25-30(28,29)24-11-20(21)26
定義日:2024-09-23
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:(3~{a}~{R},8~{a}~{R})-2-[8,8-bis(chloranyl)-7-propan-2-yl-7-oxonia-8$l^{5}-ruthenabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl]-1,3-bis(2,4,6-trimethylphenyl)-3~{a},4,5,7,8,8~{a}-hexahydro-2~{H}-imidazo[4,5-d][1,2,7]thiadiazepine 6,6-dioxide
A1IUV
A1IUV
表記:6-[2-(dimethylamino)ethylamino]-3-oxidanyl-indeno[2,1-c]quinolin-7-one
組成式:C20 H19 N3 O2
SMILES:CN(C)CCNc1nc2cc(O)ccc2c3c4ccccc4C(=O)c13
InChi:InChI=1S/C20H19N3O2/c1-23(2)10-9-21-20-18-17(13-5-3-4-6-14(13)19(18)25)15-8-7-12(24)11-16(15)22-20/h3-8,11,24H,9-10H2,1-2H3,(H,21,22)
定義日:2024-11-21
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:6-[2-(dimethylamino)ethylamino]-3-oxidanyl-indeno[2,1-c]quinolin-7-one
A1JAF
A1JAF
表記:3-[(1,3-dimethylpyrazol-4-yl)amino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
組成式:C18 H20 N10 O
SMILES:CNc1nc(Nc2cn(C)nc2C)c(nc1c3cncc4n(C)cnc34)C(N)=O
InChi:InChI=1S/C18H20N10O/c1-9-11(7-28(4)26-9)23-18-15(16(19)29)24-14(17(20-2)25-18)10-5-21-6-12-13(10)22-8-27(12)3/h5-8H,1-4H3,(H2,19,29)(H2,20,23,25)
定義日:2025-04-08
最終更新日:2025-05-23
公開日:2025-05-28
識別子（ID）:3-[(1,3-dimethylpyrazol-4-yl)amino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
F6Z
F6Z
表記:3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-5-CARBOXYLIC ACID
組成式:C21 H12 O7
SMILES:O=C(O)c1cc2c(cc1)C4(OC2=O)c5ccc(O)cc5Oc3cc(O)ccc34
InChi:InChI=1S/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)
定義日:2010-07-30
最終更新日:2025-05-21
識別子（ID）:3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
DXU
DXU
表記:Dicloxacillin, open form
組成式:C19 H25 Cl2 N3 O5 S
SMILES:O=C(NC(C=O)C1SC(C(N1)C(O)O)(C)C)C3C(c2c(Cl)cccc2Cl)NOC3C
InChi:InChI=1S/C19H25Cl2N3O5S/c1-8-12(14(24-29-8)13-9(20)5-4-6-10(13)21)16(26)22-11(7-25)17-23-15(18(27)28)19(2,3)30-17/h4-8,11-12,14-15,17-18,23-24,27-28H,1-3H3,(H,22,26)/t8-,11-,12+,14-,15+,17-/m1/s1
別名:dicloxacillin - open form
定義日:2014-08-25
最終更新日:2025-05-21
公開日:2014-09-17
識別子（ID）:(3R,4R,5R)-3-(2,6-dichlorophenyl)-N-{(1R)-1-[(2R,4S)-4-(dihydroxymethyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-oxoethyl}-5-methyl-1,2-oxazolidine-4-carboxamide
PDC
PDC
表記:PYRIDINE-2,6-DICARBOXYLIC ACID
組成式:C7 H5 N O4
SMILES:O=C(O)c1nc(C(=O)O)ccc1
InChi:InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
別名:DIPICOLINIC ACID
定義日:1999-07-08
最終更新日:2025-05-20
識別子（ID）:pyridine-2,6-dicarboxylic acid
A
A
表記:ADENOSINE-5'-MONOPHOSPHATE
組成式:C10 H14 N5 O7 P
SMILES:O=P(O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
定義日:1999-07-08
最終更新日:2025-05-20
識別子（ID）:5'-adenylic acid
QOL
QOL
表記:8-azanyl-4-[2-(hydroxymethyl)-3-oxidanyl-propoxy]quinoline-2-carbaldehyde
組成式:C14 H16 N2 O5
SMILES:Nc1cccc2c(OCC(CO)CO)cc(nc12)C(O)=O
InChi:InChI=1S/C14H16N2O5/c15-10-3-1-2-9-12(21-7-8(5-17)6-18)4-11(14(19)20)16-13(9)10/h1-4,8,17-18H,5-7,15H2,(H,19,20)
定義日:2016-06-03
最終更新日:2025-05-19
公開日:2017-06-21
識別子（ID）:8-azanyl-4-[2-(hydroxymethyl)-3-oxidanyl-propoxy]quinoline-2-carboxylic acid
YO0
YO0
表記:1-[7-[1,5-dimethyl-3-(phenoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indol-2-yl]-2,2-bis(oxidanyl)ethanone
組成式:C35 H33 N3 O5
SMILES:Cn1nc(COc2ccccc2)c(c1C)c3cccc4c(CCCOc5cccc6ccccc56)c([nH]c34)C(=O)C(O)O
InChi:InChI=1S/C35H33N3O5/c1-22-31(29(37-38(22)2)21-43-24-13-4-3-5-14-24)28-17-9-16-26-27(33(36-32(26)28)34(39)35(40)41)18-10-20-42-30-19-8-12-23-11-6-7-15-25(23)30/h3-9,11-17,19,35-36,40-41H,10,18,20-21H2,1-2H3
定義日:2023-12-07
最終更新日:2025-05-16
公開日:2025-05-21
識別子（ID）:1-[7-[1,5-dimethyl-3-(phenoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indol-2-yl]-2,2-bis(oxidanyl)ethanone
A1ASF
A1ASF
表記:4-[5-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1,2,5-oxadiazol-3-yl]-1~{H}-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thiol
組成式:C6 H2 N8 O4 S
SMILES:Sc1nonc1c1n[NH]c(n1)c1nonc1[N+]([O-])=O
InChi:InChI=1S/C6H2N8O4S/c15-14(16)5-1(10-17-12-5)3-7-4(9-8-3)2-6(19)13-18-11-2/h(H,13,19)(H,7,8,9)
定義日:2024-05-16
最終更新日:2025-05-16
公開日:2025-05-21
識別子（ID）:4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thiol

237992

件を2025-06-25に公開中

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