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BW0
BW0
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
組成式:C20 H27 N3 O13 P2
SMILES:COC(=O)c1ccc(CON=C2C=CN([CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)C(=O)N2C)cc1
InChi:InChI=1S/C20H27N3O13P2/c1-22-15(21-34-9-12-3-5-13(6-4-12)19(26)33-2)7-8-23(20(22)27)18-17(25)16(24)14(36-18)10-35-38(31,32)11-37(28,29)30/h3-8,14,16-18,24-25H,9-11H2,1-2H3,(H,31,32)(H2,28,29,30)/b21-15+/t14-,16-,17-,18-/m1/s1
定義日:2021-12-09
最終更新日:2022-08-22
公開日:2022-02-16
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
CQI
CQI
表記:[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S})-3-butanoyloxy-2-heptanoyloxy-propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
組成式:C32 H60 O12 S
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCC
InChi:InChI=1S/C32H60O12S/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-20-27(33)41-22-25(43-28(34)21-18-8-6-4-2)23-42-32-31(37)30(36)29(35)26(44-32)24-45(38,39)40/h25-26,29-32,35-37H,3-24H2,1-2H3,(H,38,39,40)/t25-,26-,29-,30+,31-,32+/m1/s1
別名:sulfoquinovosyl diacylglycerol
定義日:2021-12-14
最終更新日:2022-08-22
公開日:2022-04-13
識別子（ID）:[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S})-2-heptanoyloxy-3-hexadecanoyloxy-propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
G41
G41
表記:(2~{S})-~{N}-[(1~{S})-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide
組成式:C27 H28 N6 O
SMILES:C[CH](NC(=O)[CH]1CCCCN1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2
InChi:InChI=1S/C27H28N6O/c1-18(31-26(34)25-4-2-3-13-29-25)19-5-8-23(9-6-19)32-27-30-17-22-16-21(7-10-24(22)33-27)20-11-14-28-15-12-20/h5-12,14-18,25,29H,2-4,13H2,1H3,(H,31,34)(H,30,32,33)/t18-,25-/m0/s1
定義日:2022-01-27
最終更新日:2022-08-22
公開日:2022-05-04
識別子（ID）:(2~{S})-~{N}-[(1~{S})-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide
DVF
DVF
表記:5-methyl-2-(2-propan-2-ylphenyl)-~{N}-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
組成式:C22 H23 N5
SMILES:CC(C)c1ccccc1c2nc(NCc3ccccn3)c4n(C)ccc4n2
InChi:InChI=1S/C22H23N5/c1-15(2)17-9-4-5-10-18(17)21-25-19-11-13-27(3)20(19)22(26-21)24-14-16-8-6-7-12-23-16/h4-13,15H,14H2,1-3H3,(H,24,25,26)
定義日:2021-12-20
最終更新日:2022-08-22
公開日:2022-05-18
識別子（ID）:5-methyl-2-(2-propan-2-ylphenyl)-~{N}-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
DX0
DX0
表記:Steviolmonoside
組成式:C26 H40 O8
SMILES:C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)C(O)=O
InChi:InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)/t15-,16-,17-,18-,19+,20-,21+,23+,24+,25+,26-/m0/s1
定義日:2019-09-17
最終更新日:2022-08-22
公開日:2019-11-20
DZI
DZI
表記:3,4,5-tris(oxidanyl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
組成式:C12 H11 N3 O4
SMILES:Oc1cc(cc(O)c1O)C(=O)NN=Cc2[nH]ccc2
InChi:InChI=1S/C12H11N3O4/c16-9-4-7(5-10(17)11(9)18)12(19)15-14-6-8-2-1-3-13-8/h1-6,13,16-18H,(H,15,19)/b14-6+
別名:N-(2-pyrrolidyl)-3,4,5-trihydroxybenzoylhydrazone
定義日:2021-12-20
最終更新日:2022-08-22
公開日:2022-03-23
識別子（ID）:3,4,5-tris(oxidanyl)-~{N}-[(~{E})-1~{H}-pyrrol-2-ylmethylideneamino]benzamide
E3R
E3R
表記:7-[(6aR,9R,10aR)-1-Hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-3-yl]- 7-methyloctanenitrile
組成式:C25 H37 N O3
SMILES:CC(C)(CCCCCC#N)c1cc(O)c2[CH]3C[CH](CO)CC[CH]3C(C)(C)Oc2c1
InChi:InChI=1S/C25H37NO3/c1-24(2,11-7-5-6-8-12-26)18-14-21(28)23-19-13-17(16-27)9-10-20(19)25(3,4)29-22(23)15-18/h14-15,17,19-20,27-28H,5-11,13,16H2,1-4H3/t17-,19-,20-/m1/s1
定義日:2022-04-17
最終更新日:2022-08-22
公開日:2022-04-27
識別子（ID）:7-[(6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-6,6-dimethyl-1-oxidanyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-3-yl]-7-methyl-octanenitrile
GE9
GE9
表記:2,3,5-tris(iodanyl)benzamide
組成式:C7 H4 I3 N O
SMILES:NC(=O)c1cc(I)cc(I)c1I
InChi:InChI=1S/C7H4I3NO/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H2,11,12)
定義日:2022-01-31
最終更新日:2022-08-22
公開日:2022-06-01
識別子（ID）:2,3,5-tris(iodanyl)benzamide
F0R
F0R
表記:1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
組成式:C13 H14 N2 O S
SMILES:Cc1ccccc1NC(=S)NCc2occc2
InChi:InChI=1S/C13H14N2OS/c1-10-5-2-3-7-12(10)15-13(17)14-9-11-6-4-8-16-11/h2-8H,9H2,1H3,(H2,14,15,17)
定義日:2022-01-18
最終更新日:2022-08-22
公開日:2022-02-09
識別子（ID）:1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
F3I
F3I
表記:(mi2-acetato-O, O')-hexaaquo-dirhodium (II)
組成式:C2 H10 O8 Rh2
SMILES:CC(O[Rh+](O)(O)O)O[Rh+](O)(O)O
InChi:InChI=1S/C2H4O2.6H2O.2Rh/c1-2(3)4
定義日:2022-01-19
最終更新日:2022-08-22
公開日:2022-03-16
識別子（ID）:tris(oxidanyl)-[1-[tris(oxidanyl)rhodiooxy]ethoxy]rhodium
F5I
F5I
表記:cis-bis(mi2-acetato-O, O')-tetraaquo-dirhodium(II)
組成式:C4 H12 O8 Rh2
SMILES:C[CH]1O[Rh+](O)(O)O[CH](C)O[Rh+](O)(O)O1
InChi:InChI=1S/2C2H4O2.4H2O.2Rh/c2*1-2(3)4
定義日:2022-01-19
最終更新日:2022-08-22
公開日:2022-03-02
識別子（ID）:3,7-dimethyl-1,1,5,5-tetrakis(oxidanyl)-2,4,6,8-tetraoxa-1$l^{5},5$l^{5}-dirhodabicyclo[3.3.0]octane
F5T
F5T
表記:cis-bis(mi2-acetato-O, O')-(mi2-trifluoroacetato-O, O')-diaquo-dirhodium (II)
組成式:C6 H11 F3 O8 Rh2
SMILES:C[CH]1O[Rh+]2(O)O[CH](C)O[Rh+](O)(O1)O[CH](O2)C(F)(F)F
InChi:InChI=1S/C2HF3O2.2C2H4O2.2H2O.2Rh/c3-2(4,5)1(6)7
定義日:2022-01-19
最終更新日:2022-08-22
公開日:2022-03-02
識別子（ID）:3,7-dimethyl-1,5-bis(oxidanyl)-10-(trifluoromethyl)-2,4,6,8,9,11-hexaoxa-1$l^{5},5$l^{5}-dirhodatricyclo[3.3.3.0^{1,5}]undecane
F7I
F7I
表記:~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
組成式:C24 H23 N5 O3
SMILES:O=C(NCc1ccccc1)c2ccc3cc2OCCOCCNc4ccn5ncc3c5n4
InChi:InChI=1S/C24H23N5O3/c30-24(26-15-17-4-2-1-3-5-17)19-7-6-18-14-21(19)32-13-12-31-11-9-25-22-8-10-29-23(28-22)20(18)16-27-29/h1-8,10,14,16H,9,11-13,15H2,(H,25,28)(H,26,30)
定義日:2022-01-19
最終更新日:2022-08-22
公開日:2022-02-02
識別子（ID）:~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
F8I
F8I
表記:~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
組成式:C21 H25 N5 O3
SMILES:CC(C)(C)NC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3
InChi:InChI=1S/C21H25N5O3/c1-21(2,3)25-20(27)15-5-4-14-12-17(15)29-11-10-28-9-7-22-18-6-8-26-19(24-18)16(14)13-23-26/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,22,24)(H,25,27)
定義日:2022-01-19
最終更新日:2022-08-22
公開日:2022-02-02
識別子（ID）:~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
88C
88C
表記:1-[4-[4-[2-[[4-chloranyl-3-(diethylsulfamoyl)phenyl]amino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methyl-urea
組成式:C27 H28 Cl N7 O3 S
SMILES:CCN(CC)[S](=O)(=O)c1cc(Nc2nccc(n2)c3ccnc(c3)c4ccc(NC(=O)NC)cc4)ccc1Cl
InChi:InChI=1S/C27H28ClN7O3S/c1-4-35(5-2)39(37,38)25-17-21(10-11-22(25)28)32-26-31-15-13-23(34-26)19-12-14-30-24(16-19)18-6-8-20(9-7-18)33-27(36)29-3/h6-17H,4-5H2,1-3H3,(H2,29,33,36)(H,31,32,34)
定義日:2021-10-06
最終更新日:2022-08-22
公開日:2021-12-01
識別子（ID）:1-[4-[4-[2-[[4-chloranyl-3-(diethylsulfamoyl)phenyl]amino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methyl-urea
88I
88I
表記:(3~{S},5~{S})-5-methyl-3-[(13~{R})-13-oxidanyl-13-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{R})-1-oxidanylundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]oxolan-2-one
組成式:C37 H68 O6
SMILES:CCCCCCCCCC[CH](O)[CH]1CC[CH](O1)[CH]2CC[CH](O2)[CH](O)CCCCCCCCCCCC[CH]3C[CH](C)OC3=O
InChi:InChI=1S/C37H68O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h29-36,38-39H,3-28H2,1-2H3/t29-,30-,31+,32+,33+,34+,35+,36+/m0/s1
定義日:2021-10-07
最終更新日:2022-08-22
公開日:2022-04-06
識別子（ID）:(3~{S},5~{S})-5-methyl-3-[(13~{R})-13-oxidanyl-13-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{R})-1-oxidanylundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]oxolan-2-one
89H
89H
表記:6-(cyclopropylmethoxy)phthalazine-1,4-dione
組成式:C12 H10 N2 O3
SMILES:O=C1N=NC(=O)c2cc(OCC3CC3)ccc12
InChi:InChI=1S/C12H10N2O3/c15-11-9-4-3-8(17-6-7-1-2-7)5-10(9)12(16)14-13-11/h3-5,7H,1-2,6H2
定義日:2021-10-07
最終更新日:2022-08-22
公開日:2022-05-11
識別子（ID）:6-(cyclopropylmethoxy)phthalazine-1,4-dione
89Q
89Q
表記:4-(cyclopropylmethoxy)benzamide
組成式:C11 H13 N O2
SMILES:NC(=O)c1ccc(OCC2CC2)cc1
InChi:InChI=1S/C11H13NO2/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h3-6,8H,1-2,7H2,(H2,12,13)
定義日:2021-10-07
最終更新日:2022-08-22
公開日:2022-05-11
識別子（ID）:4-(cyclopropylmethoxy)benzamide
89Z
89Z
表記:6-(cyclopentylmethoxy)phthalazine-1,4-dione
組成式:C14 H14 N2 O3
SMILES:O=C1N=NC(=O)c2cc(OCC3CCCC3)ccc12
InChi:InChI=1S/C14H14N2O3/c17-13-11-6-5-10(7-12(11)14(18)16-15-13)19-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2
定義日:2021-10-07
最終更新日:2022-08-22
公開日:2022-05-11
識別子（ID）:6-(cyclopentylmethoxy)phthalazine-1,4-dione
8A8
8A8
表記:6-(cyclohexylmethoxy)phthalazine-1,4-dione
組成式:C15 H16 N2 O3
SMILES:O=C1N=NC(=O)c2cc(OCC3CCCCC3)ccc12
InChi:InChI=1S/C15H16N2O3/c18-14-12-7-6-11(8-13(12)15(19)17-16-14)20-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2
定義日:2021-10-07
最終更新日:2022-08-22
公開日:2022-05-11
識別子（ID）:6-(cyclohexylmethoxy)phthalazine-1,4-dione
8AE
8AE
表記:4-(cyclobutylmethoxy)benzamide
組成式:C12 H15 N O2
SMILES:NC(=O)c1ccc(OCC2CCC2)cc1
InChi:InChI=1S/C12H15NO2/c13-12(14)10-4-6-11(7-5-10)15-8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H2,13,14)
定義日:2021-10-07
最終更新日:2022-08-22
公開日:2022-05-11
識別子（ID）:4-(cyclobutylmethoxy)benzamide
8B5
8B5
表記:6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione
組成式:C15 H9 Br N2 O3
SMILES:Brc1cccc(COc2ccc3C(=O)N=NC(=O)c3c2)c1
InChi:InChI=1S/C15H9BrN2O3/c16-10-3-1-2-9(6-10)8-21-11-4-5-12-13(7-11)15(20)18-17-14(12)19/h1-7H,8H2
定義日:2021-10-07
最終更新日:2022-08-22
公開日:2022-05-11
識別子（ID）:6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione
8BK
8BK
表記:4-(1,3-thiazol-5-ylmethoxy)benzamide
組成式:C11 H10 N2 O2 S
SMILES:NC(=O)c1ccc(OCc2scnc2)cc1
InChi:InChI=1S/C11H10N2O2S/c12-11(14)8-1-3-9(4-2-8)15-6-10-5-13-7-16-10/h1-5,7H,6H2,(H2,12,14)
定義日:2021-10-07
最終更新日:2022-08-22
公開日:2022-05-11
識別子（ID）:4-(1,3-thiazol-5-ylmethoxy)benzamide
8BW
8BW
表記:6-(cyclobutylmethoxy)phthalazine-1,4-dione
組成式:C13 H12 N2 O3
SMILES:O=C1N=NC(=O)c2cc(OCC3CCC3)ccc12
InChi:InChI=1S/C13H12N2O3/c16-12-10-5-4-9(18-7-8-2-1-3-8)6-11(10)13(17)15-14-12/h4-6,8H,1-3,7H2
定義日:2021-10-07
最終更新日:2022-08-22
公開日:2022-05-11
識別子（ID）:6-(cyclobutylmethoxy)phthalazine-1,4-dione
8C7
8C7
表記:4-(cyclohexylmethoxy)benzamide
組成式:C14 H19 N O2
SMILES:NC(=O)c1ccc(OCC2CCCCC2)cc1
InChi:InChI=1S/C14H19NO2/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,15,16)
定義日:2021-10-07
最終更新日:2022-08-22
公開日:2022-05-11
識別子（ID）:4-(cyclohexylmethoxy)benzamide

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