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DD4
DD4
表記:(3R,5R)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
組成式:C13 H14 F N3 O2
SMILES:c1(cc(F)c(C)cc1)c2noc(n2)C3NCC(C3)O
InChi:InChI=1S/C13H14FN3O2/c1-7-2-3-8(4-10(7)14)12-16-13(19-17-12)11-5-9(18)6-15-11/h2-4,9,11,15,18H,5-6H2,1H3/t9-,11-/m1/s1
定義日:2017-10-23
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:(3R,5R)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
DD7
DD7
表記:(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
組成式:C19 H21 N O3 S
SMILES:c1ccccc1CNC3C2OC(OC2)C(C3O)Sc4ccccc4
InChi:InChI=1S/C19H21NO3S/c21-17-16(20-11-13-7-3-1-4-8-13)15-12-22-19(23-15)18(17)24-14-9-5-2-6-10-14/h1-10,15-21H,11-12H2/t15-,16-,17+,18-,19-/m1/s1
定義日:2017-10-23
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
DDV
DDV
表記:(1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
組成式:C16 H21 N O3 S
SMILES:c1ccccc1SC2C4OC(C(C2O)NCC3CC3)CO4
InChi:InChI=1S/C16H21NO3S/c18-14-13(17-8-10-6-7-10)12-9-19-16(20-12)15(14)21-11-4-2-1-3-5-11/h1-5,10,12-18H,6-9H2/t12-,13-,14+,15-,16-/m1/s1
定義日:2017-10-23
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:(1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
T91
T91
表記:N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
組成式:C14 H19 N3 O
SMILES:n1c(CCNC(C(C)(C)C)=O)nc2c1cccc2
InChi:InChI=1S/C14H19N3O/c1-14(2,3)13(18)15-9-8-12-16-10-6-4-5-7-11(10)17-12/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
定義日:2020-03-16
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
U2Y
U2Y
表記:{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
組成式:C10 H14 B N O3
SMILES:N(C)(CC)C(=O)c1ccc(B(O)O)cc1
InChi:InChI=1S/C10H14BNO3/c1-3-12(2)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,14-15H,3H2,1-2H3
定義日:2020-04-10
最終更新日:2020-04-17
公開日:2020-04-22
識別子（ID）:{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
G2Y
G2Y
表記:1,6-dichloro-1,6-dideoxy-alpha-L-sorbofuranosyl 4-chloro-4-deoxy-beta-D-galactopyranoside
組成式:C12 H19 Cl3 O8
SMILES:C2(C(C(O)C(OC1(OC(C(O)C1O)CCl)CCl)OC2CO)O)Cl
InChi:InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5+,6-,7+,8-,9+,10-,11-,12-/m0/s1
定義日:2018-05-03
最終更新日:2020-04-16
公開日:2018-08-08
識別子（ID）:1,6-dichloro-1,6-dideoxy-alpha-L-sorbofuranosyl 4-chloro-4-deoxy-beta-D-galactopyranoside
GNA
GNA
表記:2,4-DEOXY-4-GUANIDINO-5-N-ACETYL-NEURAMINIC ACID
組成式:C12 H22 N4 O7
SMILES:O=C(O)C1OC(C(O)C(O)CO)C(NC(=O)C)C(NC(=[N@H])N)C1
InChi:InChI=1S/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h5-10,17,19-20H,2-3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,7+,8+,9+,10+/m0/s1
定義日:1999-07-08
最終更新日:2020-04-13
識別子（ID）:5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-erythro-L-manno-nononic acid
EDJ
EDJ
表記:2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzene-1-carboximidic acid
組成式:C21 H21 Br N4 O5
SMILES:c1(c(Br)cnc(n1)Nc2cc(OC)c(OC)c(OC)c2)Oc3ccccc3/C(O)=N/C
InChi:InChI=1S/C21H21BrN4O5/c1-23-19(27)13-7-5-6-8-15(13)31-20-14(22)11-24-21(26-20)25-12-9-16(28-2)18(30-4)17(10-12)29-3/h5-11H,1-4H3,(H,23,27)(H,24,25,26)
定義日:2018-01-02
最終更新日:2020-04-13
公開日:2018-05-09
識別子（ID）:2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzene-1-carboximidic acid
NT2
NT2
表記:2,3,4,6-TETRA-O-SULFOHEXOPYRANOSE
組成式:C6 H12 O18 S4
SMILES:O=S(=O)(O)OCC1OC(O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
InChi:InChI=1S/C6H12O18S4/c7-6-5(24-28(17,18)19)4(23-27(14,15)16)3(22-26(11,12)13)2(21-6)1-20-25(8,9)10/h2-7H,1H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)/t2-,3-,4+,5-,6+/m1/s1
定義日:2004-04-20
最終更新日:2020-04-13
識別子（ID）:2,3,4,6-tetra-O-sulfo-alpha-D-glucopyranose
5KU
5KU
表記:(6R)-5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-4-[(diaminomethylidene)amino]-6-[(11R,12S)-12,13-dihydroxy-9-oxo-2,5,10-trioxa-8-azatridecan-11-yl]-D-threo-hex-2-enonic acid
組成式:C18 H31 N5 O10
SMILES:COCCOCCNC(=O)OC(C1C(C(N=C(N)N)C=C(O1)C(O)=O)NC(=O)C)C(CO)O
InChi:InChI=1S/C18H31N5O10/c1-9(25)22-13-10(23-17(19)20)7-12(16(27)28)32-15(13)14(11(26)8-24)33-18(29)21-3-4-31-6-5-30-2/h7,10-11,13-15,24,26H,3-6,8H2,1-2H3,(H,21,29)(H,22,25)(H,27,28)(H4,19,20,23)/t10-,11+,13+,14-,15-/m1/s1
定義日:2015-10-15
最終更新日:2020-04-12
公開日:2016-03-02
識別子（ID）:(6R)-5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-4-[(diaminomethylidene)amino]-6-[(11R,12S)-12,13-dihydroxy-9-oxo-2,5,10-trioxa-8-azatridecan-11-yl]-D-threo-hex-2-enonic acid
WMH
WMH
表記:1-methyl-1H-1,2,3-triazole
組成式:C3 H5 N3
SMILES:n1(nncc1)C
InChi:InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3
定義日:2019-08-23
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:1-methyl-1H-1,2,3-triazole
L1Q
L1Q
表記:2,3,5,6-tetrakis(fluoranyl)-4-propyl-benzenesulfonamide
組成式:C9 H9 F4 N O2 S
SMILES:CCCc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O
InChi:InChI=1S/C9H9F4NO2S/c1-2-3-4-5(10)7(12)9(17(14,15)16)8(13)6(4)11/h2-3H2,1H3,(H2,14,15,16)
定義日:2019-07-13
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2,3,5,6-tetrakis(fluoranyl)-4-propyl-benzenesulfonamide
L2K
L2K
表記:3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine
組成式:C11 H10 F2 N4
SMILES:Fc1ccc(cc1F)C2=NNC3=NCCN3C2
InChi:InChI=1S/C11H10F2N4/c12-8-2-1-7(5-9(8)13)10-6-17-4-3-14-11(17)16-15-10/h1-2,5H,3-4,6H2,(H,14,16)
定義日:2019-07-16
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine
L3Q
L3Q
表記:(8~{a}~{S})-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
組成式:C6 H10 N2 O2
SMILES:O=C1OC[CH]2CNCCN12
InChi:InChI=1S/C6H10N2O2/c9-6-8-2-1-7-3-5(8)4-10-6/h5,7H,1-4H2/t5-/m0/s1
定義日:2019-07-18
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:(8~{a}~{S})-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
L7T
L7T
表記:2,3,4,5,6-pentafluorobenzenesulfonamide
組成式:C6 H2 F5 N O2 S
SMILES:N[S](=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChi:InChI=1S/C6H2F5NO2S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H2,12,13,14)
定義日:2019-07-26
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2,3,4,5,6-pentakis(fluoranyl)benzenesulfonamide
L9Z
L9Z
表記:(1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid
組成式:C8 H15 N O5
SMILES:NC[C]1(O)C[CH](C[CH](O)[CH]1O)C(O)=O
InChi:InChI=1S/C8H15NO5/c9-3-8(14)2-4(7(12)13)1-5(10)6(8)11/h4-6,10-11,14H,1-3,9H2,(H,12,13)/t4-,5+,6-,8-/m0/s1
定義日:2019-08-01
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:(1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid
JUT
JUT
表記:4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine
組成式:C9 H6 F2 N2 S
SMILES:Nc1scc(n1)c2ccc(F)c(F)c2
InChi:InChI=1S/C9H6F2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13)
定義日:2019-04-02
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine
K5W
K5W
表記:2,3-bis(fluoranyl)benzenesulfonamide
組成式:C6 H5 F2 N O2 S
SMILES:N[S](=O)(=O)c1cccc(F)c1F
InChi:InChI=1S/C6H5F2NO2S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3H,(H2,9,10,11)
定義日:2019-04-29
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2,3-bis(fluoranyl)benzenesulfonamide
KB5
KB5
表記:6-azanyl-9~{H}-purine-8-thiol
組成式:C5 H5 N5 S
SMILES:Nc1ncnc2[nH]c(S)nc12
InChi:InChI=1S/C5H5N5S/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H4,6,7,8,9,10,11)
定義日:2019-05-09
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:6-azanyl-9~{H}-purine-8-thiol
KBB
KBB
表記:2,5-bis(fluoranyl)benzenesulfonamide
組成式:C6 H5 F2 N O2 S
SMILES:N[S](=O)(=O)c1cc(F)ccc1F
InChi:InChI=1S/C6H5F2NO2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H2,9,10,11)
定義日:2019-05-09
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2,5-bis(fluoranyl)benzenesulfonamide
KBN
KBN
表記:2-(trifluoromethyl)-9~{H}-purine-6-thiol
組成式:C6 H3 F3 N4 S
SMILES:FC(F)(F)c1nc(S)c2nc[nH]c2n1
InChi:InChI=1S/C6H3F3N4S/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)
定義日:2019-05-10
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2-(trifluoromethyl)-9~{H}-purine-6-thiol
KBZ
KBZ
表記:4-cyanobenzenesulfonamide
組成式:C7 H6 N2 O2 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C#N
InChi:InChI=1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)
定義日:2019-05-10
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:4-cyanobenzenesulfonamide
KD8
KD8
表記:6,7-dimethyl-2-sulfanylidene-1~{H}-pteridin-4-one
組成式:C8 H8 N4 O S
SMILES:Cc1nc2NC(=S)NC(=O)c2nc1C
InChi:InChI=1S/C8H8N4OS/c1-3-4(2)10-6-5(9-3)7(13)12-8(14)11-6/h1-2H3,(H2,10,11,12,13,14)
定義日:2019-05-14
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:6,7-dimethyl-2-sulfanylidene-1~{H}-pteridin-4-one
KFH
KFH
表記:2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
組成式:C6 H3 F4 N O2 S
SMILES:N[S](=O)(=O)c1c(F)c(F)cc(F)c1F
InChi:InChI=1S/C6H3F4NO2S/c7-2-1-3(8)5(10)6(4(2)9)14(11,12)13/h1H,(H2,11,12,13)
定義日:2019-05-20
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
KGK
KGK
表記:2,3,5,6-tetrakis(fluoranyl)-4-methyl-benzenesulfonamide
組成式:C7 H5 F4 N O2 S
SMILES:Cc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O
InChi:InChI=1S/C7H5F4NO2S/c1-2-3(8)5(10)7(15(12,13)14)6(11)4(2)9/h1H3,(H2,12,13,14)
定義日:2019-05-21
最終更新日:2020-04-10
公開日:2020-04-15
識別子（ID）:2,3,5,6-tetrakis(fluoranyl)-4-methyl-benzenesulfonamide

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