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T3U
T3U
表記:4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
組成式:C22 H20 Cl N5 O4 S
SMILES:CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3cnccn3)c2)c4cc[nH]c4c1C
InChi:InChI=1S/C22H20ClN5O4S/c1-13-16(22(29)27-33(30,31)28(2)3)11-17(15-6-7-26-21(13)15)14-4-5-18(23)19(10-14)32-20-12-24-8-9-25-20/h4-12,26H,1-3H3,(H,27,29)
定義日:2022-12-20
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
T4C
T4C
表記:4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid
組成式:C15 H10 Cl N O2
SMILES:OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)cc3
InChi:InChI=1S/C15H10ClNO2/c16-11-3-1-9(2-4-11)13-7-10(15(18)19)8-14-12(13)5-6-17-14/h1-8,17H,(H,18,19)
定義日:2022-12-20
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid
UGL
UGL
表記:(4~{R})-4-(1~{H}-pyrazol-3-ylcarbonylamino)pentanoic acid
組成式:C9 H13 N3 O3
SMILES:C[CH](CCC(O)=O)NC(=O)c1cc[nH]n1
InChi:InChI=1S/C9H13N3O3/c1-6(2-3-8(13)14)11-9(15)7-4-5-10-12-7/h4-6H,2-3H2,1H3,(H,10,12)(H,11,15)(H,13,14)/t6-/m1/s1
定義日:2023-09-05
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:(4~{R})-4-(1~{H}-pyrazol-3-ylcarbonylamino)pentanoic acid
V6L
V6L
表記:~{N}-cyclopentyl-3-methyl-1~{H}-pyrazole-5-carboxamide
組成式:C10 H15 N3 O
SMILES:Cc1cc([nH]n1)C(=O)NC2CCCC2
InChi:InChI=1S/C10H15N3O/c1-7-6-9(13-12-7)10(14)11-8-4-2-3-5-8/h6,8H,2-5H2,1H3,(H,11,14)(H,12,13)
定義日:2023-02-23
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:~{N}-cyclopentyl-3-methyl-1~{H}-pyrazole-5-carboxamide
VBR
VBR
表記:6-chloranyl-2-methyl-1~{H}-indole-5-carboxylic acid
組成式:C10 H8 Cl N O2
SMILES:Cc1[nH]c2cc(Cl)c(cc2c1)C(O)=O
InChi:InChI=1S/C10H8ClNO2/c1-5-2-6-3-7(10(13)14)8(11)4-9(6)12-5/h2-4,12H,1H3,(H,13,14)
定義日:2023-03-01
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:6-chloranyl-2-methyl-1~{H}-indole-5-carboxylic acid
VCZ
VCZ
表記:3-acetamido-4-methoxy-benzoic acid
組成式:C10 H11 N O4
SMILES:COc1ccc(cc1NC(C)=O)C(O)=O
InChi:InChI=1S/C10H11NO4/c1-6(12)11-8-5-7(10(13)14)3-4-9(8)15-2/h3-5H,1-2H3,(H,11,12)(H,13,14)
定義日:2023-03-01
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:3-acetamido-4-methoxy-benzoic acid
VGO
VGO
表記:(3~{S},4~{S})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid
組成式:C6 H11 N O5
SMILES:O[CH]1[CH](CNCC1(O)O)C(O)=O
InChi:InChI=1S/C6H11NO5/c8-4-3(5(9)10)1-7-2-6(4,11)12/h3-4,7-8,11-12H,1-2H2,(H,9,10)/t3-,4-/m0/s1
定義日:2023-03-06
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:(3~{S},4~{S})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid
VON
VON
表記:(3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid
組成式:C6 H11 N O5
SMILES:O[CH]1NC[CH]([CH](O)[CH]1O)C(O)=O
InChi:InChI=1S/C6H11NO5/c8-3-2(6(11)12)1-7-5(10)4(3)9/h2-5,7-10H,1H2,(H,11,12)/t2-,3-,4-,5+/m0/s1
定義日:2023-03-21
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:(3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid
VP5
VP5
表記:(3~{S},4~{R})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid
組成式:C6 H11 N O5
SMILES:O[CH]1[CH](CNCC1(O)O)C(O)=O
InChi:InChI=1S/C6H11NO5/c8-4-3(5(9)10)1-7-2-6(4,11)12/h3-4,7-8,11-12H,1-2H2,(H,9,10)/t3-,4+/m0/s1
定義日:2023-03-23
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:(3~{S},4~{R})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid
VRU
VRU
表記:~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide
組成式:C23 H25 N5 O4
SMILES:CCNC(=O)c1c(OC)cc(cc1OC)n2cnc3cc(ccc23)c4cnn(CCO)c4
InChi:InChI=1S/C23H25N5O4/c1-4-24-23(30)22-20(31-2)10-17(11-21(22)32-3)28-14-25-18-9-15(5-6-19(18)28)16-12-26-27(13-16)7-8-29/h5-6,9-14,29H,4,7-8H2,1-3H3,(H,24,30)
定義日:2023-03-29
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide
T4O
T4O
表記:4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
組成式:C23 H21 Cl N4 O4 S
SMILES:CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3ccccn3)c2)c4cc[nH]c4c1C
InChi:InChI=1S/C23H21ClN4O4S/c1-14-17(23(29)27-33(30,31)28(2)3)13-18(16-9-11-26-22(14)16)15-7-8-19(24)20(12-15)32-21-6-4-5-10-25-21/h4-13,26H,1-3H3,(H,27,29)
定義日:2022-12-20
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
T4X
T4X
表記:3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid
組成式:C14 H9 F3 O4
SMILES:OC(=O)c1cc(O)cc(c1)c2ccc(OC(F)(F)F)cc2
InChi:InChI=1S/C14H9F3O4/c15-14(16,17)21-12-3-1-8(2-4-12)9-5-10(13(19)20)7-11(18)6-9/h1-7,18H,(H,19,20)
定義日:2022-12-20
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid
T5L
T5L
表記:(1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid
組成式:C8 H12 O4
SMILES:OC(=O)[CH]1CCCC[CH]1C(O)=O
InChi:InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
定義日:2022-12-20
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:(1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid
T8K
T8K
表記:[1-[(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-methyl-imidazol-1-ium-2-yl]-nitrooxy-tris(oxidanyl)ruthenium
組成式:C10 H19 N3 O11 Ru
SMILES:Cn1cc[n+]([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)c1[Ru](O)(O)(O)O[N+]([O-])=O
InChi:InChI=1S/C10H16N2O5.NO3.3H2O.Ru/c1-11-2-3-12(5-11)10-9(16)8(15)7(14)6(4-13)17-10
別名:(4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
定義日:2023-01-04
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:[1-[(3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-methyl-imidazol-1-ium-2-yl]-nitrooxy-tris(oxidanyl)ruthenium
T9L
T9L
表記:(1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium
組成式:C5 H12 N2 O4 Ru
SMILES:Cn1cc[n+](C)c1[Ru](O)(O)(O)O
InChi:InChI=1S/C5H8N2.4H2O.Ru/c1-6-3-4-7(2)5-6
定義日:2023-01-04
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:(1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium
T9U
T9U
表記:(1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium
組成式:C5 H10 N2 O2 Ru
SMILES:CN1C=CN(C)C1[Ru](O)=O
InChi:InChI=1S/C5H9N2.H2O.O.Ru/c1-6-3-4-7(2)5-6
定義日:2023-01-04
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:(1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium
TE9
TE9
表記:delafloxacin
組成式:C18 H12 Cl F3 N4 O4
SMILES:Nc1nc(N2C=C(C(O)=O)C(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c23)c(F)cc1F
InChi:InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
別名:1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid
定義日:2023-01-05
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid
TIX
TIX
表記:ailanthone
組成式:C20 H26 O7
SMILES:C[CH]1CC(=O)[CH](O)[C]2(C)[CH]1C[CH]3OC(=O)C[CH]4C(=C)[CH](O)[C]5(O)OC[C]34[CH]25
InChi:InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h8,10-11,13,15-17,23-25H,2,4-7H2,1,3H3/t8-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1
定義日:2023-01-05
最終更新日:2024-01-05
公開日:2024-01-10
W4T
W4T
表記:3-bromo-S-beta-phenylalanine
組成式:C9 H10 Br N O2
SMILES:N[CH](CC(O)=O)c1cccc(Br)c1
InChi:InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
別名:(3S)-3-azanyl-3-(3-bromophenyl)propanoic acid
定義日:2023-04-28
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:(3~{S})-3-azanyl-3-(3-bromophenyl)propanoic acid
W62
W62
表記:benzo[a]pyrene
組成式:C20 H12
SMILES:c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
InChi:InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
定義日:2023-09-26
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:benzo[a]pyrene
UVF
UVF
表記:3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
組成式:C22 H24 N6 O2
SMILES:CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4cn5CCCCc5n4)nc12
InChi:InChI=1S/C22H24N6O2/c1-2-27-20-19(21(29)25-22(27)30)28(13-15-8-4-3-5-9-15)18(24-20)12-16-14-26-11-7-6-10-17(26)23-16/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,25,29,30)
定義日:2023-02-14
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
UVU
UVU
表記:3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
組成式:C25 H24 N8 O2 S
SMILES:CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccn(C)n4)c(Cc5cn6cc(C)sc6n5)nc12
InChi:InChI=1S/C25H24N8O2S/c1-4-32-22-21(23(34)28-24(32)35)33(13-16-5-7-17(8-6-16)19-9-10-30(3)29-19)20(27-22)11-18-14-31-12-15(2)36-25(31)26-18/h5-10,12,14H,4,11,13H2,1-3H3,(H,28,34,35)
定義日:2023-02-14
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
UWC
UWC
表記:methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate
組成式:C27 H32 N8 O5
SMILES:CCN1C(=O)NC(=O)c2n(Cc3cccc(c3)C(=O)NC[CH](N)C(=O)OC)c(Cc4cn5CCCCc5n4)nc12
InChi:InChI=1S/C27H32N8O5/c1-3-34-23-22(25(37)32-27(34)39)35(21(31-23)12-18-15-33-10-5-4-9-20(33)30-18)14-16-7-6-8-17(11-16)24(36)29-13-19(28)26(38)40-2/h6-8,11,15,19H,3-5,9-10,12-14,28H2,1-2H3,(H,29,36)(H,32,37,39)/t19-/m0/s1
定義日:2023-02-14
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate
UWL
UWL
表記:1-[(3~{S})-3-(4-chloranyl-2-fluoranyl-phenyl)-1,4,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),8-dien-4-yl]-2-(2-ethyl-6-methyl-pyridin-3-yl)oxy-ethanone
組成式:C26 H28 Cl F N4 O2
SMILES:CCc1nc(C)ccc1OCC(=O)N2CCc3nc4CCCCn4c3[CH]2c5ccc(Cl)cc5F
InChi:InChI=1S/C26H28ClFN4O2/c1-3-20-22(10-7-16(2)29-20)34-15-24(33)32-13-11-21-26(31-12-5-4-6-23(31)30-21)25(32)18-9-8-17(27)14-19(18)28/h7-10,14,25H,3-6,11-13,15H2,1-2H3/t25-/m0/s1
定義日:2023-02-14
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:1-[(3~{S})-3-(4-chloranyl-2-fluoranyl-phenyl)-1,4,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),8-dien-4-yl]-2-(2-ethyl-6-methyl-pyridin-3-yl)oxy-ethanone
UX3
UX3
表記:3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
組成式:C28 H28 N6 O2
SMILES:CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccccc4)c(Cc5cn6CCCCc6n5)nc12
InChi:InChI=1S/C28H28N6O2/c1-2-33-26-25(27(35)31-28(33)36)34(17-19-11-13-21(14-12-19)20-8-4-3-5-9-20)24(30-26)16-22-18-32-15-7-6-10-23(32)29-22/h3-5,8-9,11-14,18H,2,6-7,10,15-17H2,1H3,(H,31,35,36)
定義日:2023-02-14
最終更新日:2024-01-05
公開日:2024-01-10
識別子（ID）:3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione

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