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J2H
J2H
表記:8-[(3-methylpyridin-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
組成式:C30 H28 N6 O2
SMILES:Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(c4ccc(cc4)c5ccccc5)C3=O)c6ncccn6
InChi:InChI=1S/C30H28N6O2/c1-22-7-5-16-31-26(22)21-34-19-14-30(15-20-34)27(37)35(29(38)36(30)28-32-17-6-18-33-28)25-12-10-24(11-13-25)23-8-3-2-4-9-23/h2-13,16-18H,14-15,19-21H2,1H3
定義日:2019-01-14
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:8-[(3-methylpyridin-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
J32
J32
表記:[(2~{S})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate
組成式:C28 H23 O6 P
SMILES:OC[CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[P](O)(O)=O
InChi:InChI=1S/C28H23O6P/c29-16-25(34-35(30,31)32)18-33-17-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29H,16-18H2,(H2,30,31,32)/t25-/m0/s1
定義日:2019-01-16
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:[(2~{S})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate
J3S
J3S
表記:(6S)-6,8-disulfanyloctanamide
組成式:C8 H17 N O S2
SMILES:C(CCCCC(CCS)S)(N)=O
InChi:InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m0/s1
定義日:2018-08-07
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:(6S)-6,8-disulfanyloctanamide
LD8
LD8
表記:2,4-dimethoxypyrimidine
組成式:C6 H8 N2 O2
SMILES:COc1ccnc(OC)n1
InChi:InChI=1S/C6H8N2O2/c1-9-5-3-4-7-6(8-5)10-2/h3-4H,1-2H3
定義日:2019-08-05
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:2,4-dimethoxypyrimidine
BKO
BKO
表記:1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-1-yl]-4-[2-[(~{E})-2-phenylethenyl]phenoxy]butan-1-one
組成式:C26 H30 N2 O4 S
SMILES:O[CH]1C[CH](N(C1)C(=O)CCCOc2ccccc2C=Cc3ccccc3)C(=O)N4CCSC4
InChi:InChI=1S/C26H30N2O4S/c29-22-17-23(26(31)27-14-16-33-19-27)28(18-22)25(30)11-6-15-32-24-10-5-4-9-21(24)13-12-20-7-2-1-3-8-20/h1-5,7-10,12-13,22-23,29H,6,11,14-19H2/b13-12+
定義日:2019-02-14
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-1-yl]-4-[2-[(~{E})-2-phenylethenyl]phenoxy]butan-1-one
P7J
P7J
表記:4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide
組成式:C18 H26 N2 O2
SMILES:c3c(CNCC2CCC1CC2C1(C)C)ccc(C(NO)=O)c3
InChi:InChI=1S/C18H26N2O2/c1-18(2)15-8-7-14(16(18)9-15)11-19-10-12-3-5-13(6-4-12)17(21)20-22/h3-6,14-16,19,22H,7-11H2,1-2H3,(H,20,21)/t14-,15+,16+/m0/s1
定義日:2019-08-02
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide
P7V
P7V
表記:2-(4-bromophenyl)-N-hydroxy-1,3-oxazole-4-carboxamide
組成式:C10 H7 Br N2 O3
SMILES:C(c2coc(c1ccc(Br)cc1)n2)(NO)=O
InChi:InChI=1S/C10H7BrN2O3/c11-7-3-1-6(2-4-7)10-12-8(5-16-10)9(14)13-15/h1-5,15H,(H,13,14)
定義日:2019-08-06
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:2-(4-bromophenyl)-N-hydroxy-1,3-oxazole-4-carboxamide
P6V
P6V
表記:4-(aminomethyl)-N-hydroxybenzamide
組成式:C8 H10 N2 O2
SMILES:C(NO)(c1ccc(CN)cc1)=O
InChi:InChI=1S/C8H10N2O2/c9-5-6-1-3-7(4-2-6)8(11)10-12/h1-4,12H,5,9H2,(H,10,11)
定義日:2019-08-02
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:4-(aminomethyl)-N-hydroxybenzamide
P6Y
P6Y
表記:N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide
組成式:C15 H12 F3 N3 O3
SMILES:c2(C(NCc1ccc(cc1)C(NO)=O)=O)cccnc2C(F)(F)F
InChi:InChI=1S/C15H12F3N3O3/c16-15(17,18)12-11(2-1-7-19-12)14(23)20-8-9-3-5-10(6-4-9)13(22)21-24/h1-7,24H,8H2,(H,20,23)(H,21,22)
定義日:2019-08-02
最終更新日:2020-01-31
公開日:2020-02-05
識別子（ID）:N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide
RX4
RX4
表記:N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosphoryl]-2-phenylethyl}-L-alpha-asparagine
組成式:C21 H31 N4 O8 P
SMILES:O=C(N)C(NC(=O)C(C)CP(=O)(O)C(NC(=O)C(NC(=O)C)CC(=O)O)Cc1ccccc1)C
InChi:InChI=1S/C21H31N4O8P/c1-12(20(30)23-13(2)19(22)29)11-34(32,33)17(9-15-7-5-4-6-8-15)25-21(31)16(10-18(27)28)24-14(3)26/h4-8,12-13,16-17H,9-11H2,1-3H3,(H2,22,29)(H,23,30)(H,24,26)(H,25,31)(H,27,28)(H,32,33)/t12-,13+,16+,17-/m1/s1
別名:Ac-Asp-(L)Phe(PO2CH2)(L)Ala-Ala-NH2
定義日:2010-03-15
最終更新日:2020-01-26
識別子（ID）:N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosphoryl]-2-phenylethyl}-L-alpha-asparagine
KNI
KNI
表記:(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
組成式:C33 H41 N5 O6 S2
SMILES:O=C(NC(C)(C)C)C4N(C(=O)C(O)C(NC(=O)C(NC(=O)COc2c1ccncc1ccc2)CSC)Cc3ccccc3)CSC4
InChi:InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
別名:KNI-272
定義日:1999-07-08
最終更新日:2020-01-26
識別子（ID）:(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
JJE
JJE
表記:~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide
組成式:C21 H18 Cl F5 N4 O4
SMILES:CCN1C(=NN(C1=O)c2cc(O[CH](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO
InChi:InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1
別名:BAY 2402234
定義日:2019-02-27
最終更新日:2020-01-26
公開日:2019-06-05
識別子（ID）:~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide
9SD
9SD
表記:(2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R})-1,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
組成式:C11 H17 F N O7
SMILES:O=C(O)C=1C(F)C(C(C([O+]=1)C(O)CCO)NC(=O)C)O
InChi:InChI=1S/C11H16FNO7/c1-4(15)13-7-8(17)6(12)10(11(18)19)20-9(7)5(16)2-3-14/h5-9,14,16-17H,2-3H2,1H3,(H-,13,15,18,19)/p+1/t5-,6-,7-,8+,9+/m1/s1
定義日:2017-06-07
最終更新日:2020-01-26
公開日:2018-02-21
識別子（ID）:(2R,3R,4R,5R)-3-(acetylamino)-6-carboxy-2-[(1R)-1,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyranium (non-preferred name)
VIA
VIA
表記:5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE
組成式:C22 H30 N6 O4 S
SMILES:O=S(=O)(N1CCN(C)CC1)c4cc(C2=Nc3c(C(=O)N2)n(nc3CCC)C)c(OCC)cc4
InChi:InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
別名:SILDENAFIL
定義日:2003-05-07
最終更新日:2020-01-26
識別子（ID）:5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
VIB
VIB
表記:3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM
組成式:C12 H17 N4 O S
SMILES:n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N
InChi:InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
別名:THIAMIN
定義日:2001-04-17
最終更新日:2020-01-26
識別子（ID）:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
C2E
C2E
表記:9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one)
組成式:C20 H24 N10 O14 P2
SMILES:O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(OC4C(OC(n2c3N=C(N)NC(=O)c3nc2)C4O)COP(=O)(O)OC5C6O)O)N
InChi:InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
別名:c-di-GMP
定義日:2007-10-15
最終更新日:2020-01-26
識別子（ID）:9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one)
C7B
C7B
表記:2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide
組成式:C22 H24 Cl2 N2 O4
SMILES:Clc1ccc(OCC(=O)N[CH]2CC[CH](CC2)NC(=O)COc3ccc(Cl)cc3)cc1
InChi:InChI=1S/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)/t17-,18-
別名:ISRIB
定義日:2017-11-16
最終更新日:2020-01-26
公開日:2018-03-28
識別子（ID）:2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide
AQH
AQH
表記:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate
組成式:C17 H27 N5 O16 P2
SMILES:O=P(OP(=O)(OC1OC(C(O)C(O)C1O)C(O)CO)O)(OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)O
InChi:InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9-,10-,11-,12-,13+,16-,17-/m1/s1
定義日:2014-09-30
最終更新日:2020-01-26
公開日:2014-11-05
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
DUN
DUN
表記:2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-DIPHOSPHATE
組成式:C9 H15 N3 O10 P2
SMILES:O=P(O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
InChi:InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8+/m0/s1
別名:2,4(1H,3H)-PYRIMIDINEDIONE
定義日:2004-07-09
最終更新日:2020-01-26
識別子（ID）:2'-deoxy-5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]uridine
2CG
2CG
表記:(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
組成式:C7 H9 N O6
SMILES:O=C(O)C1C(C(=O)O)C1C(N)C(=O)O
InChi:InChI=1S/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/t2-,3-,4+/m1/s1
別名:(2S,2'R,3'R)-2-(2',3'-dicarboxycyclopropyl)glycine
定義日:2007-07-16
最終更新日:2020-01-25
識別子（ID）:(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
700
700
表記:[5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE-3-CARBOXYLIC ACID
組成式:C22 H20 Cl N3 O4
SMILES:O=C(O)C4CN(C(=O)C(NC(=O)c2cc1cc(Cl)ccc1n2)Cc3ccccc3)C4
InChi:InChI=1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1
別名:CP403700
定義日:2000-05-09
最終更新日:2020-01-25
識別子（ID）:1-{N-[(5-chloro-1H-indol-2-yl)carbonyl]-L-phenylalanyl}azetidine-3-carboxylic acid
FHQ
FHQ
表記:~{N}-[(~{E})-(4-bromophenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide
組成式:C10 H9 Br N6 O
SMILES:Brc1ccc(cc1)C=NNC(=O)Cc2n[nH]nn2
InChi:InChI=1S/C10H9BrN6O/c11-8-3-1-7(2-4-8)6-12-15-10(18)5-9-13-16-17-14-9/h1-4,6H,5H2,(H,15,18)(H,13,14,16,17)/b12-6+
定義日:2018-07-10
最終更新日:2020-01-24
公開日:2020-01-29
識別子（ID）:~{N}-[(~{E})-(4-bromophenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide
FHT
FHT
表記:[[(2~{R})-2-[(4-bromophenyl)carbonylamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium
組成式:C10 H11 Br N7 O2
SMILES:[NH3+]NC(=O)[CH](NC(=O)c1ccc(Br)cc1)c2n[nH]nn2
InChi:InChI=1S/C10H10BrN7O2/c11-6-3-1-5(2-4-6)9(19)13-7(10(20)14-12)8-15-17-18-16-8/h1-4,7H,12H2,(H,13,19)(H,14,20)(H,15,16,17,18)/p+1/t7-/m1/s1
定義日:2018-07-10
最終更新日:2020-01-24
公開日:2020-01-29
識別子（ID）:[[(2~{R})-2-[(4-bromophenyl)carbonylamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoyl]amino]azanium
FHW
FHW
表記:(2~{R})-3-phenyl-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide
組成式:C10 H12 N6 O
SMILES:NNC(=O)[CH](Cc1ccccc1)c2n[nH]nn2
InChi:InChI=1S/C10H12N6O/c11-12-10(17)8(9-13-15-16-14-9)6-7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,17)(H,13,14,15,16)/t8-/m1/s1
定義日:2018-07-10
最終更新日:2020-01-24
公開日:2020-01-29
識別子（ID）:(2~{R})-3-phenyl-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide
FHZ
FHZ
表記:(2~{R})-3-(4-methoxyphenyl)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide
組成式:C11 H14 N6 O2
SMILES:COc1ccc(C[CH](C(=O)NN)c2n[nH]nn2)cc1
InChi:InChI=1S/C11H14N6O2/c1-19-8-4-2-7(3-5-8)6-9(11(18)13-12)10-14-16-17-15-10/h2-5,9H,6,12H2,1H3,(H,13,18)(H,14,15,16,17)/t9-/m1/s1
定義日:2018-07-10
最終更新日:2020-01-24
公開日:2020-01-29
識別子（ID）:(2~{R})-3-(4-methoxyphenyl)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)propanehydrazide

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件を2025-07-09に公開中

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