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4OI
4OI
表記:(1~{R},2~{R})-~{N}-(1~{H}-pyrazol-4-yl)-2-pyridin-3-yl-cyclopropane-1-carboxamide
組成式:C12 H12 N4 O
SMILES:O=C(Nc1c[nH]nc1)[CH]2C[CH]2c3cccnc3
InChi:InChI=1S/C12H12N4O/c17-12(16-9-6-14-15-7-9)11-4-10(11)8-2-1-3-13-5-8/h1-3,5-7,10-11H,4H2,(H,14,15)(H,16,17)/t10-,11+/m0/s1
定義日:2021-07-06
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:(1~{R},2~{R})-~{N}-(1~{H}-pyrazol-4-yl)-2-pyridin-3-yl-cyclopropane-1-carboxamide
0Q6
0Q6
表記:4-[(3-bromophenyl)methoxy]benzamide
組成式:C14 H12 Br N O2
SMILES:NC(=O)c1ccc(OCc2cccc(Br)c2)cc1
InChi:InChI=1S/C14H12BrNO2/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17/h1-8H,9H2,(H2,16,17)
定義日:2021-06-09
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:4-[(3-bromophenyl)methoxy]benzamide
0SI
0SI
表記:8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
組成式:C18 H13 N O2 S
SMILES:O=C1Nc2sccc2c3cc(OCc4ccccc4)ccc13
InChi:InChI=1S/C18H13NO2S/c20-17-14-7-6-13(21-11-12-4-2-1-3-5-12)10-16(14)15-8-9-22-18(15)19-17/h1-10H,11H2,(H,19,20)
定義日:2021-06-09
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
0UI
0UI
表記:8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one
組成式:C11 H7 N O2 S
SMILES:Oc1ccc2C(=O)Nc3sccc3c2c1
InChi:InChI=1S/C11H7NO2S/c13-6-1-2-7-9(5-6)8-3-4-15-11(8)12-10(7)14/h1-5,13H,(H,12,14)
定義日:2021-06-09
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one
1H9
1H9
表記:8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one
組成式:C18 H12 Br N O2 S
SMILES:Brc1cccc(COc2ccc3C(=O)Nc4sccc4c3c2)c1
InChi:InChI=1S/C18H12BrNO2S/c19-12-3-1-2-11(8-12)10-22-13-4-5-14-16(9-13)15-6-7-23-18(15)20-17(14)21/h1-9H,10H2,(H,20,21)
定義日:2021-06-10
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one
1I1
1I1
表記:((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidic acid
組成式:C10 H16 N7 O5 P
SMILES:Nc1ncnc2n(CCN[CH](CO)C(=O)N[P](O)(O)=O)cnc12
InChi:InChI=1S/C10H16N7O5P/c11-8-7-9(14-4-13-8)17(5-15-7)2-1-12-6(3-18)10(19)16-23(20,21)22/h4-6,12,18H,1-3H2,(H2,11,13,14)(H3,16,19,20,21,22)/t6-/m0/s1
定義日:2021-06-10
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:[[(2~{S})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-oxidanyl-propanoyl]amino]phosphonic acid
1I4
1I4
表記:(R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine
組成式:C12 H19 N6 O5 P
SMILES:C[CH](Cn1cnc2c(N)ncnc12)N(CC[P](O)(O)=O)CC(O)=O
InChi:InChI=1S/C12H19N6O5P/c1-8(17(5-9(19)20)2-3-24(21,22)23)4-18-7-16-10-11(13)14-6-15-12(10)18/h6-8H,2-5H2,1H3,(H,19,20)(H2,13,14,15)(H2,21,22,23)/t8-/m1/s1
定義日:2021-06-10
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:2-[[(2~{R})-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]ethanoic acid
1IA
1IA
表記:(2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid
組成式:C10 H15 N6 O5 P
SMILES:Nc1ncnc2n(CCN[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:InChI=1S/C10H15N6O5P/c11-8-7-9(14-4-13-8)16(5-15-7)2-1-12-6(10(17)18)3-22(19,20)21/h4-6,12H,1-3H2,(H,17,18)(H2,11,13,14)(H2,19,20,21)/t6-/m0/s1
定義日:2021-06-10
最終更新日:2021-12-03
公開日:2021-12-08
識別子（ID）:(2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid
VUS
VUS
表記:3-[(3~{a}~{S},4~{S},6~{a}~{R})-4-carboxy-2,3,4,5,6,6~{a}-hexahydro-1~{H}-pyrrolo[2,3-c]pyrrol-3~{a}-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:C10 H20 B N2 O5
SMILES:O=C(O)C1NCC2NCCC12CCC[B-](O)(O)O
InChi:InChI=1S/C10H20BN2O5/c14-9(15)8-10(2-1-4-11(16,17)18)3-5-12-7(10)6-13-8/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10-/m0/s1
定義日:2020-09-16
最終更新日:2021-12-01
公開日:2021-12-01
識別子（ID）:{3-[(3aS,4S,6aR)-4-carboxyhexahydropyrrolo[3,4-b]pyrrol-3a(1H)-yl]propyl}(trihydroxido)borate(1-)
VUV
VUV
表記:3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:C8 H17 B N O5
SMILES:O=C(O)C1NCCC1CCC[B-](O)(O)O
InChi:InChI=1S/C8H17BNO5/c11-8(12)7-6(3-5-10-7)2-1-4-9(13,14)15/h6-7,10,13-15H,1-5H2,(H,11,12)/q-1/t6-,7+/m1/s1
定義日:2020-09-16
最終更新日:2021-12-01
公開日:2021-12-01
識別子（ID）:{3-[(2S,3R)-2-carboxypyrrolidin-3-yl]propyl}(trihydroxido)borate(1-)
VUY
VUY
表記:3-[(1~{S},2~{S},5~{R})-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:C9 H17 B N O5 S
SMILES:O=C(O)C1NCC2SCC12CCC[B-](O)(O)O
InChi:InChI=1S/C9H17BNO5S/c12-8(13)7-9(2-1-3-10(14,15)16)5-17-6(9)4-11-7/h6-7,11,14-16H,1-5H2,(H,12,13)/q-1/t6-,7+,9-/m0/s1
定義日:2020-09-16
最終更新日:2021-12-01
公開日:2021-10-06
識別子（ID）:{3-[(1S,2S,5R)-2-carboxy-6-thia-3-azabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-)
VV1
VV1
表記:3-[(1~{S},2~{S},5~{R})-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:C9 H18 B N2 O5
SMILES:O=C(O)C1NCC2NCC12CCC[B-](O)(O)O
InChi:InChI=1S/C9H18BN2O5/c13-8(14)7-9(2-1-3-10(15,16)17)5-12-6(9)4-11-7/h6-7,11-12,15-17H,1-5H2,(H,13,14)/q-1/t6-,7+,9-/m0/s1
定義日:2020-09-16
最終更新日:2021-12-01
公開日:2021-12-01
識別子（ID）:{3-[(1S,2S,5R)-2-carboxy-3,6-diazabicyclo[3.2.0]heptan-1-yl]propyl}(trihydroxido)borate(1-)
VV4
VV4
表記:3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
組成式:C10 H20 B N2 O5
SMILES:O[B-](O)(O)CCCC1C2NCCC1(NC2)C(=O)O
InChi:InChI=1S/C10H20BN2O5/c14-9(15)10-3-5-12-8(6-13-10)7(10)2-1-4-11(16,17)18/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10+/m1/s1
定義日:2020-09-16
最終更新日:2021-12-01
公開日:2021-12-01
識別子（ID）:{3-[(1R,5S,8R)-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl}(trihydroxido)borate(1-)
UGH
UGH
表記:WR-1065
組成式:C5 H14 N2 S
SMILES:NCCCNCCS
InChi:InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2
定義日:2021-02-16
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:2-(3-azanylpropylamino)ethanethiol
VAJ
VAJ
表記:[1,1'-biphenyl]-3,4'-dicarboxylic acid
組成式:C14 H10 O4
SMILES:c2(ccc(c1cc(ccc1)C(=O)O)cc2)C(O)=O
InChi:InChI=1S/C14H10O4/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18/h1-8H,(H,15,16)(H,17,18)
定義日:2020-07-22
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:[1,1'-biphenyl]-3,4'-dicarboxylic acid
N9B
N9B
表記:1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one
組成式:C20 H20 O5
SMILES:COC1=CC=C2C(=CC1=O)C(=C)Cc3cc(OC)c(OC)c(OC)c23
InChi:InChI=1S/C20H20O5/c1-11-8-12-9-17(23-3)19(24-4)20(25-5)18(12)13-6-7-16(22-2)15(21)10-14(11)13/h6-7,9-10H,1,8H2,2-5H3
定義日:2019-11-19
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one
XV7
XV7
表記:9H-fluorene-2,7-disulfonate
組成式:C13 H10 O6 S2
SMILES:c12c(ccc(S(O)(=O)=O)c1)c3ccc(cc3C2)S(O)(=O)=O
InChi:InChI=1S/C13H10O6S2/c14-20(15,16)10-1-3-12-8(6-10)5-9-7-11(21(17,18)19)2-4-13(9)12/h1-4,6-7H,5H2,(H,14,15,16)(H,17,18,19)
定義日:2021-01-15
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:9H-fluorene-2,7-disulfonic acid
WOM
WOM
表記:Picloram
組成式:C6 H3 Cl3 N2 O2
SMILES:c1(N)c(Cl)c(C(O)=O)nc(c1Cl)Cl
InChi:InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)
別名:4-amino-3,5,6-trichloropyridine-2-carboxylic acid
定義日:2020-11-01
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:4-amino-3,5,6-trichloropyridine-2-carboxylic acid
1MI
1MI
表記:2-(hydroxymethyl)butane-1,4-diol
組成式:C5 H12 O3
SMILES:OCCC(CO)CO
InChi:InChI=1S/C5H12O3/c6-2-1-5(3-7)4-8/h5-8H,1-4H2
定義日:2021-07-05
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:2-(hydroxymethyl)butane-1,4-diol
X8Y
X8Y
表記:(1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
組成式:C19 H30 N6 O7
SMILES:N(C1CC(C(C(C1O)O)O)(CO)O)CCCCCCNc2c([N+](=O)[O-])cc(cc2)N=[N+]=[N-]
InChi:InChI=1S/C19H30N6O7/c20-24-23-12-5-6-13(15(9-12)25(31)32)21-7-3-1-2-4-8-22-14-10-19(30,11-26)18(29)17(28)16(14)27/h5-6,9,14,16-18,21-22,26-30H,1-4,7-8,10-11H2/t14-,16-,17+,18-,19-/m0/s1
定義日:2020-12-06
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:(1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
VL2
VL2
表記:4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
組成式:C24 H28 Cl Ir N4 O5 S
SMILES:CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN3[Ir](Cl)[n+]4ccc(cc4C3=O)[N](=O)=O)cc2
InChi:InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)12-3-1-10(2-4-12)5-7-17-14(19)13-9-11(18(20)21)6-8-16-13
定義日:2021-05-26
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:4-[2-(1-chloranyl-2,3,4,5,6-pentamethyl-4'-nitro-7'-oxidanylidene-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,9'-8-aza-1-azonia-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene]-8'-yl)ethyl]benzenesulfonamide
8YI
8YI
表記:(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid
組成式:C10 H11 N3 O2
SMILES:O=C(O)C(Cc1[NH]cnc1)n1cccc1
InChi:InChI=1S/C10H11N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h1-4,6-7,9H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1
定義日:2021-10-01
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid
7YV
7YV
表記:(1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamid
組成式:C17 H23 N O
SMILES:Cc1cc(C)c(NC(=O)[CH]2C[CH]3CC[CH]2C3)c(C)c1
InChi:InChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)/t13-,14+,15+/m1/s1
定義日:2021-11-03
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:(1~{S},2~{S},4~{R})-~{N}-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
3I0
3I0
表記:4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
組成式:C10 H9 N O7 S2
SMILES:O=S(=O)(O)c1cc2cc(cc(O)c2c(N)c1)S(=O)(=O)O
InChi:InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
定義日:2021-07-05
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
3IE
3IE
表記:(2~{S})-1-methoxypropan-2-amine
組成式:C4 H11 N O
SMILES:COC[CH](C)N
InChi:InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3/t4-/m0/s1
定義日:2021-06-25
最終更新日:2021-11-26
公開日:2021-12-01
識別子（ID）:(2~{S})-1-methoxypropan-2-amine

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