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E60
E60
Name:2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C3 H3 N O S2
SMILES:O=C1CSC(=S)N1
InChi:InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
Definition date:2019-10-24
Last modified:2020-07-10
Release date:2020-07-15
Identifier:2-sulfanylidene-1,3-thiazolidin-4-one
F1R
F1R
Name:N4-[4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
Formula:C21 H23 Cl N8 O
SMILES:COc1ccc2nc3cc(Cl)ccc3c(NCCCCNc4nc(N)nc(N)n4)c2c1
InChi:InChI=1S/C21H23ClN8O/c1-31-13-5-7-16-15(11-13)18(14-6-4-12(22)10-17(14)27-16)25-8-2-3-9-26-21-29-19(23)28-20(24)30-21/h4-7,10-11H,2-3,8-9H2,1H3,(H,25,27)(H5,23,24,26,28,29,30)
Definition date:2020-03-12
Last modified:2020-07-10
Release date:2020-07-15
Identifier:~{N}4-[4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
F7C
F7C
Name:(2~{S})-2-oxidanyl-3-oxidanylidene-butanedioic acid
Formula:C4 H4 O6
SMILES:O[CH](C(O)=O)C(=O)C(O)=O
InChi:InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m0/s1
Definition date:2020-04-06
Last modified:2020-07-10
Release date:2020-07-15
Identifier:(2~{S})-2-oxidanyl-3-oxidanylidene-butanedioic acid
F7F
F7F
Name:3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
Formula:C17 H21 N4 O10 P
SMILES:Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C]34ON4c2cc1C
InChi:InChI=1S/C17H21N4O10P/c1-7-3-9-10(4-8(7)2)21-17(31-21)14(18-16(26)19-15(17)25)20(9)5-11(22)13(24)12(23)6-30-32(27,28)29/h3-4,11-13,22-24H,5-6H2,1-2H3,(H,19,25,26)(H2,27,28,29)/t11-,12+,13-,17+,21+/m1/s1
Definition date:2020-04-06
Last modified:2020-07-10
Release date:2020-07-15
O0Q
O0Q
Name:~{N}-[2-(1,2,3-triazol-1-yl)ethyl]cubane-1-carboxamide
Formula:C13 H14 N4 O
SMILES:O=C(NCCn1ccnn1)C23C4C5C6C4C2C6C35
InChi:InChI=1S/C13H14N4O/c18-12(14-1-3-17-4-2-15-16-17)13-9-6-5-7(9)11(13)8(5)10(6)13/h2,4-11H,1,3H2,(H,14,18)/t5-,6+,7-,8+,9+,10-,11+,13+
Definition date:2020-01-14
Last modified:2020-07-10
Release date:2020-07-15
Identifier:~{N}-[2-(1,2,3-triazol-1-yl)ethyl]cubane-1-carboxamide
G2B
G2B
Name:1-[(2~{R},3~{S})-2-azanyl-3-oxidanyl-butyl]urea
Formula:C5 H13 N3 O2
SMILES:C[CH](O)[CH](N)CNC(N)=O
InChi:InChI=1S/C5H13N3O2/c1-3(9)4(6)2-8-5(7)10/h3-4,9H,2,6H2,1H3,(H3,7,8,10)/t3-,4+/m0/s1
Definition date:2018-08-22
Last modified:2020-07-03
Release date:2020-07-08
Identifier:1-[(2~{R},3~{S})-2-azanyl-3-oxidanyl-butyl]urea
I35
I35
Name:[(2~{R})-2-butanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate
Formula:C17 H33 O19 P3
SMILES:CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCC
InChi:InChI=1S/C17H33O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-17-13(21)15(34-37(23,24)25)12(20)16(14(17)22)35-38(26,27)28/h9,12-17,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,12-,13-,14-,15-,16+,17-/m1/s1
Definition date:2019-08-16
Last modified:2020-07-03
Release date:2020-07-08
Identifier:[(2~{R})-2-butanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate
GTH
GTH
Name:3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOXY-2-ACETAMIDO-GLUCOPYRANOSIDE]
Formula:C18 H32 N2 O13
SMILES:O=C(O)C(N)C(OC2OC(C(O)C(OC1OC(C(O)C(O)C1O)CO)C2NC(=O)C)CO)C
InChi:InChI=1S/C18H32N2O13/c1-5(9(19)16(28)29)30-17-10(20-6(2)23)15(12(25)8(4-22)31-17)33-18-14(27)13(26)11(24)7(3-21)32-18/h5,7-15,17-18,21-22,24-27H,3-4,19H2,1-2H3,(H,20,23)(H,28,29)/t5-,7-,8-,9+,10-,11+,12+,13+,14-,15-,17-,18+/m1/s1
Synonyms:GLYCOSYLATED THREONINE
Definition date:1999-07-08
Last modified:2020-07-03
Identifier:(2S,3R)-3-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name)
OK8
OK8
Name:(2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]car bonylamino]butanedioic acid
Formula:C13 H19 N4 O12 P
SMILES:Nc1n(cnc1C(=O)N[CH](CC(O)=O)C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1
Synonyms:SAICAR
Definition date:2020-03-17
Last modified:2020-07-03
Release date:2020-07-08
Identifier:(2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]carbonylamino]butanedioic acid
GN3
GN3
Name:[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid
Formula:C10 H18 N6 O16 P4
SMILES:NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)N[P](O)(O)=O)[CH]3O
InChi:InChI=1S/C10H18N6O16P4/c11-10-13-7-4(8(18)14-10)12-2-16(7)9-5(17)6(31-34(22,23)15-33(19,20)21)3(30-9)1-29-36(27,28)32-35(24,25)26/h2-3,5-6,9,17H,1H2,(H,27,28)(H2,24,25,26)(H3,11,13,14,18)(H4,15,19,20,21,22,23)/t3-,5-,6-,9-/m1/s1
Definition date:2019-06-24
Last modified:2020-07-03
Release date:2020-07-08
Identifier:[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid
NDQ
NDQ
Name:2-[3-[(4-azanyl-2-methoxy-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Formula:C12 H19 N4 O8 P2 S
SMILES:COc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
InChi:InChI=1S/C12H18N4O8P2S/c1-8-10(3-4-23-26(20,21)24-25(17,18)19)27-7-16(8)6-9-5-14-12(22-2)15-11(9)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
Definition date:2019-11-26
Last modified:2020-07-03
Release date:2020-07-08
Identifier:2-[3-[(4-azanyl-2-methoxy-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
NG5
NG5
Name:~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
Formula:C28 H24 F N7 O2
SMILES:CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6F
InChi:InChI=1S/C28H24FN7O2/c1-2-38-19-9-10-23(32-16-19)27-35-34-26(36(27)24-8-4-3-6-21(24)29)17-14-18(15-17)33-28(37)20-11-13-30-22-7-5-12-31-25(20)22/h3-13,16-18H,2,14-15H2,1H3,(H,33,37)/t17-,18-
Definition date:2019-11-29
Last modified:2020-07-03
Release date:2020-07-08
Identifier:~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
NJ2
NJ2
Name:~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,6-naphthyridine-2-carboxamide
Formula:C28 H24 F N7 O2
SMILES:CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccc5cnccc5n4)n2c6ccccc6F
InChi:InChI=1S/C28H24FN7O2/c1-2-38-20-8-10-23(31-16-20)27-35-34-26(36(27)25-6-4-3-5-21(25)29)18-13-19(14-18)32-28(37)24-9-7-17-15-30-12-11-22(17)33-24/h3-12,15-16,18-19H,2,13-14H2,1H3,(H,32,37)/t18-,19-
Definition date:2019-11-29
Last modified:2020-07-03
Release date:2020-07-08
Identifier:~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,6-naphthyridine-2-carboxamide
NJB
NJB
Name:~{N}-[3-[4-(2-chlorophenyl)-5-(5-ethoxypyridin-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
Formula:C28 H24 Cl N7 O2
SMILES:CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6Cl
InChi:InChI=1S/C28H24ClN7O2/c1-2-38-19-9-10-23(32-16-19)27-35-34-26(36(27)24-8-4-3-6-21(24)29)17-14-18(15-17)33-28(37)20-11-13-30-22-7-5-12-31-25(20)22/h3-13,16-18H,2,14-15H2,1H3,(H,33,37)/t17-,18-
Definition date:2019-11-29
Last modified:2020-07-03
Release date:2020-07-08
Identifier:~{N}-[3-[4-(2-chlorophenyl)-5-(5-ethoxypyridin-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
NJH
NJH
Name:~{N}-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
Formula:C23 H18 Cl N7 O
SMILES:Clc1ccccc1n2c(nnc2C34CC(C3)(C4)NC(=O)c5ccccn5)c6ccncn6
InChi:InChI=1S/C23H18ClN7O/c24-15-5-1-2-7-18(15)31-19(16-8-10-25-14-27-16)29-30-21(31)22-11-23(12-22,13-22)28-20(32)17-6-3-4-9-26-17/h1-10,14H,11-13H2,(H,28,32)/t22-,23+
Definition date:2019-11-29
Last modified:2020-07-03
Release date:2020-07-08
Identifier:~{N}-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
NJK
NJK
Name:~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-2-carboxamide
Formula:C28 H24 F N7 O2
SMILES:CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccc5ncccc5n4)n2c6ccccc6F
InChi:InChI=1S/C28H24FN7O2/c1-2-38-19-9-10-23(31-16-19)27-35-34-26(36(27)25-8-4-3-6-20(25)29)17-14-18(15-17)32-28(37)24-12-11-21-22(33-24)7-5-13-30-21/h3-13,16-18H,2,14-15H2,1H3,(H,32,37)/t17-,18-
Definition date:2019-11-29
Last modified:2020-07-03
Release date:2020-07-08
Identifier:~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-2-carboxamide
NJN
NJN
Name:~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
Formula:C28 H25 N7 O2
SMILES:CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6
InChi:InChI=1S/C28H25N7O2/c1-2-37-21-10-11-24(31-17-21)27-34-33-26(35(27)20-7-4-3-5-8-20)18-15-19(16-18)32-28(36)22-12-14-29-23-9-6-13-30-25(22)23/h3-14,17-19H,2,15-16H2,1H3,(H,32,36)/t18-,19-
Definition date:2019-11-29
Last modified:2020-07-03
Release date:2020-07-08
Identifier:~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
QVM
QVM
Name:(2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal
Formula:C22 H30 O2
SMILES:C1(C(=C(CC(O)C1)C)C=CC(C)=CC=CC(=CC=CC=O)C)(C)C
InChi:InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9+,18-11+/t20-/m1/s1
Definition date:2019-12-31
Last modified:2020-07-03
Release date:2020-07-08
Identifier:(2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal
KFE
KFE
Name:(2~{S},3~{R},4~{S},5~{R})-~{N}-[5-(1-adamantylmethoxy)pentyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidine-2-carboxamide
Formula:C22 H38 N2 O5
SMILES:OC[CH]1N[CH]([CH](O)[CH]1O)C(=O)NCCCCCOCC23CC4CC(CC(C4)C2)C3
InChi:InChI=1S/C22H38N2O5/c25-12-17-19(26)20(27)18(24-17)21(28)23-4-2-1-3-5-29-13-22-9-14-6-15(10-22)8-16(7-14)11-22/h14-20,24-27H,1-13H2,(H,23,28)/t14-,15+,16-,17-,18+,19+,20-,22-/m1/s1
Definition date:2019-05-20
Last modified:2020-07-03
Release date:2020-07-08
Identifier:(2~{S},3~{R},4~{S},5~{R})-~{N}-[5-(1-adamantylmethoxy)pentyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidine-2-carboxamide
KFT
KFT
Name:(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-~{N}-pentyl-pyrrolidine-2-carboxamide
Formula:C11 H22 N2 O4
SMILES:CCCCCNC(=O)[CH]1N[CH](CO)[CH](O)[CH]1O
InChi:InChI=1S/C11H22N2O4/c1-2-3-4-5-12-11(17)8-10(16)9(15)7(6-14)13-8/h7-10,13-16H,2-6H2,1H3,(H,12,17)/t7-,8+,9+,10-/m1/s1
Definition date:2019-05-20
Last modified:2020-07-03
Release date:2020-07-08
Identifier:(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-~{N}-pentyl-pyrrolidine-2-carboxamide
KFW
KFW
Name:(2~{S},3~{R})-2-(hydroxymethyl)piperidin-3-ol
Formula:C6 H13 N O2
SMILES:OC[CH]1NCCC[CH]1O
InChi:InChI=1S/C6H13NO2/c8-4-5-6(9)2-1-3-7-5/h5-9H,1-4H2/t5-,6+/m0/s1
Definition date:2019-05-21
Last modified:2020-07-03
Release date:2020-07-08
Identifier:(2~{S},3~{R})-2-(hydroxymethyl)piperidin-3-ol
KG5
KG5
Name:(2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:C27 H37 N O7
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCOCc2ccc(cc2)c3ccc4OCCCOc4c3
InChi:InChI=1S/C27H37NO7/c29-17-22-26(31)27(32)23(30)16-28(22)11-2-1-3-12-33-18-19-5-7-20(8-6-19)21-9-10-24-25(15-21)35-14-4-13-34-24/h5-10,15,22-23,26-27,29-32H,1-4,11-14,16-18H2/t22-,23+,26-,27-/m1/s1
Definition date:2019-05-21
Last modified:2020-07-03
Release date:2020-07-08
Identifier:(2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
KG8
KG8
Name:(5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
Formula:C17 H22 N2 O4
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)c2nc(CCCc3ccccc3)cn12
InChi:InChI=1S/C17H22N2O4/c20-10-13-14(21)15(22)16(23)17-18-12(9-19(13)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,13-16,20-23H,4,7-8,10H2/t13-,14-,15+,16-/m1/s1
Definition date:2019-05-21
Last modified:2020-07-03
Release date:2020-07-08
Identifier:(5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
KGB
KGB
Name:(2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)piperidine-3,4,5-triol
Formula:C15 H23 N O5
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCOCc2ccccc2
InChi:InChI=1S/C15H23NO5/c17-9-12-14(19)15(20)13(18)8-16(12)6-7-21-10-11-4-2-1-3-5-11/h1-5,12-15,17-20H,6-10H2/t12-,13?,14-,15+/m0/s1
Definition date:2019-05-21
Last modified:2020-07-03
Release date:2020-07-08
Identifier:(2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)piperidine-3,4,5-triol
KGE
KGE
Name:(2~{S},3~{R})-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol
Formula:C6 H11 N O2
SMILES:OC[CH]1NCC=C[CH]1O
InChi:InChI=1S/C6H11NO2/c8-4-5-6(9)2-1-3-7-5/h1-2,5-9H,3-4H2/t5-,6+/m0/s1
Definition date:2019-05-21
Last modified:2020-07-03
Release date:2020-07-08
Identifier:(2~{S},3~{R})-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol

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數據於2024-09-04公開中

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