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AUS
AUS
表記:(2~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)spiro[2.3]hexane-2-carboxamide
組成式:C14 H18 N2 O2
SMILES:O=C(Nc1noc2CCCCc12)[CH]3CC34CCC4
InChi:InChI=1S/C14H18N2O2/c17-13(10-8-14(10)6-3-7-14)15-12-9-4-1-2-5-11(9)18-16-12/h10H,1-8H2,(H,15,16,17)/t10-/m0/s1
定義日:2021-12-06
最終更新日:2022-12-09
公開日:2022-12-14
識別子（ID）:(2~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)spiro[2.3]hexane-2-carboxamide
8PD
8PD
表記:(2~{S})-2-(hexadecanoylamino)-4-oxidanyl-butanoic acid
組成式:C20 H39 N O4
SMILES:CCCCCCCCCCCCCCCC(=O)N[CH](CCO)C(O)=O
InChi:InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)21-18(16-17-22)20(24)25/h18,22H,2-17H2,1H3,(H,21,23)(H,24,25)/t18-/m0/s1
定義日:2021-12-23
最終更新日:2022-12-09
公開日:2022-12-14
識別子（ID）:(2~{S})-2-(hexadecanoylamino)-4-oxidanyl-butanoic acid
RGO
RGO
表記:(3~{a}~{S})-2,2-bis(fluoranyl)-3~{a},4-dihydro-3~{H}-pyrrolo[1,2-a]indol-1-one
組成式:C11 H9 F2 N O
SMILES:FC1(F)C[CH]2Cc3ccccc3N2C1=O
InChi:InChI=1S/C11H9F2NO/c12-11(13)6-8-5-7-3-1-2-4-9(7)14(8)10(11)15/h1-4,8H,5-6H2/t8-/m0/s1
定義日:2022-11-30
最終更新日:2022-12-09
公開日:2022-12-14
識別子（ID）:(3~{a}~{S})-2,2-bis(fluoranyl)-3~{a},4-dihydro-3~{H}-pyrrolo[1,2-a]indol-1-one
RGU
RGU
表記:(3~{a}~{R})-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
組成式:C11 H11 N O
SMILES:O=C1CC[CH]2Cc3ccccc3N12
InChi:InChI=1S/C11H11NO/c13-11-6-5-9-7-8-3-1-2-4-10(8)12(9)11/h1-4,9H,5-7H2/t9-/m1/s1
定義日:2022-11-30
最終更新日:2022-12-09
公開日:2022-12-14
識別子（ID）:(3~{a}~{R})-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
RIQ
RIQ
表記:1-[4,5-bis(chloranyl)-2,3-dihydroindol-1-yl]ethanone
組成式:C10 H9 Cl2 N O
SMILES:CC(=O)N1CCc2c(Cl)c(Cl)ccc12
InChi:InChI=1S/C10H9Cl2NO/c1-6(14)13-5-4-7-9(13)3-2-8(11)10(7)12/h2-3H,4-5H2,1H3
定義日:2022-11-30
最終更新日:2022-12-09
公開日:2022-12-14
識別子（ID）:1-[4,5-bis(chloranyl)-2,3-dihydroindol-1-yl]ethanone
RIX
RIX
表記:methyl 2-(4-chloranylindol-1-yl)-2-oxidanylidene-ethanoate
組成式:C11 H8 Cl N O3
SMILES:COC(=O)C(=O)n1ccc2c(Cl)cccc12
InChi:InChI=1S/C11H8ClNO3/c1-16-11(15)10(14)13-6-5-7-8(12)3-2-4-9(7)13/h2-6H,1H3
定義日:2022-11-30
最終更新日:2022-12-09
公開日:2022-12-14
識別子（ID）:methyl 2-(4-chloranylindol-1-yl)-2-oxidanylidene-ethanoate
RJ0
RJ0
表記:1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
組成式:C11 H11 N O
SMILES:C=CC(=O)N1CCc2ccccc12
InChi:InChI=1S/C11H11NO/c1-2-11(13)12-8-7-9-5-3-4-6-10(9)12/h2-6H,1,7-8H2
定義日:2022-11-30
最終更新日:2022-12-09
公開日:2022-12-14
識別子（ID）:1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
RL6
RL6
表記:1-[3,4-bis(chloranyl)-5-methyl-indol-1-yl]ethanone
組成式:C11 H9 Cl2 N O
SMILES:CC(=O)n1cc(Cl)c2c(Cl)c(C)ccc12
InChi:InChI=1S/C11H9Cl2NO/c1-6-3-4-9-10(11(6)13)8(12)5-14(9)7(2)15/h3-5H,1-2H3
定義日:2022-12-01
最終更新日:2022-12-09
公開日:2022-12-14
識別子（ID）:1-[3,4-bis(chloranyl)-5-methyl-indol-1-yl]ethanone
7N6
7N6
表記:(2R)-2-hydroxyhexanoic acid
組成式:C6 H12 O3
SMILES:CCCC[CH](O)C(O)=O
InChi:InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1
定義日:2016-11-23
最終更新日:2022-12-06
公開日:2018-05-09
識別子（ID）:(2~{R})-2-oxidanylhexanoic acid
Z6G
Z6G
表記:3-ammonio-2,3,6-trideoxy-alpha-L-arabino-hexopyranose
組成式:C6 H14 N O3
SMILES:OC1C(OC(O)CC1[NH3+])C
InChi:InChI=1S/C6H13NO3/c1-3-6(9)4(7)2-5(8)10-3/h3-6,8-9H,2,7H2,1H3/p+1/t3-,4-,5+,6-/m0/s1
定義日:2012-12-17
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:3-ammonio-2,3,6-trideoxy-alpha-L-arabino-hexopyranose
XTM
XTM
表記:N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
組成式:C21 H30 F N3 O5
SMILES:C2(=O)C(CC(NC(C(CC(C)C)NC(OCc1cccc(F)c1)=O)=O)CO)CCN2
InChi:InChI=1S/C21H30FN3O5/c1-13(2)8-18(25-21(29)30-12-14-4-3-5-16(22)9-14)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h3-5,9,13,15,17-18,26H,6-8,10-12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1
定義日:2021-01-13
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
YBJ
YBJ
表記:(2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol
組成式:C7 H15 N O3
SMILES:CO[CH]1[CH](N)C[CH](O)O[CH]1C
InChi:InChI=1S/C7H15NO3/c1-4-7(10-2)5(8)3-6(9)11-4/h4-7,9H,3,8H2,1-2H3/t4-,5-,6?,7-/m0/s1
別名:L-actinosamine
定義日:2021-02-16
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:(2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol
YBM
YBM
表記:[(3S)-3-{[(2-amino-4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}-4-hydroxybutyl]phosphonic acid
組成式:C11 H18 N5 O5 P
SMILES:O=P(O)(O)CCC(CO)NCc1c[NH]c2c(O)nc(N)nc21
InChi:InChI=1S/C11H18N5O5P/c12-11-15-8-6(4-14-9(8)10(18)16-11)3-13-7(5-17)1-2-22(19,20)21/h4,7,13-14,17H,1-3,5H2,(H2,19,20,21)(H3,12,15,16,18)/t7-/m0/s1
定義日:2022-02-04
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:[(3S)-3-{[(2-amino-4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}-4-hydroxybutyl]phosphonic acid
WFR
WFR
表記:propan-2-yl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name)
組成式:C24 H30 N3 O9 P
SMILES:CC(C)OC(=O)C(C)NP(=O)(Oc1ccccc1)OCC1OC(N2C=CC(=O)NC2=O)C(C)(C#C)C1O
InChi:InChI=1S/C24H30N3O9P/c1-6-24(5)20(29)18(35-22(24)27-13-12-19(28)25-23(27)31)14-33-37(32,36-17-10-8-7-9-11-17)26-16(4)21(30)34-15(2)3/h1,7-13,15-16,18,20,22,29H,14H2,2-5H3,(H,26,32)(H,25,28,31)/t16-,18+,20+,22+,24+,37-/m0/s1
定義日:2022-09-06
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:propan-2-yl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name)
WG6
WG6
表記:Sofosbuvir
組成式:C22 H29 F N3 O9 P
SMILES:CC(C)OC(=O)C(C)NP(=O)(Oc1ccccc1)OCC1OC(N2C=CC(=O)NC2=O)C(C)(F)C1O
InChi:InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1
定義日:2022-09-08
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:propan-2-yl (2S)-2-{[(S)-{[(2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name)
XG8
XG8
表記:N-[(3M)-3-(thiophen-2-yl)benzene-1-sulfonyl]-L-cysteinamide
組成式:C13 H14 N2 O3 S3
SMILES:SCC(N)C(=O)NS(=O)(=O)c1cccc(c1)c1cccs1
InChi:InChI=1S/C13H14N2O3S3/c14-11(8-19)13(16)15-21(17,18)10-4-1-3-9(7-10)12-5-2-6-20-12/h1-7,11,19H,8,14H2,(H,15,16)/t11-/m0/s1
定義日:2022-11-15
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:N-[(3M)-3-(thiophen-2-yl)benzene-1-sulfonyl]-L-cysteinamide
XGC
XGC
表記:N-[(3M)-3-(6-methoxypyridin-3-yl)benzene-1-sulfonyl]-L-cysteinamide
組成式:C15 H17 N3 O4 S2
SMILES:COc1ccc(cn1)c1cccc(c1)S(=O)(=O)NC(=O)C(N)CS
InChi:InChI=1S/C15H17N3O4S2/c1-22-14-6-5-11(8-17-14)10-3-2-4-12(7-10)24(20,21)18-15(19)13(16)9-23/h2-8,13,23H,9,16H2,1H3,(H,18,19)/t13-/m0/s1
定義日:2022-11-15
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:N-[(3M)-3-(6-methoxypyridin-3-yl)benzene-1-sulfonyl]-L-cysteinamide
T7Q
T7Q
表記:(2~{S})-2-azanyl-3-(9-oxidanylidene-10~{H}-acridin-2-yl)propanoic acid
組成式:C16 H15 N2 O3
SMILES:O=C(O)C([NH3+])Cc1cc2C(=O)c3ccccc3Nc2cc1
InChi:InChI=1S/C16H14N2O3/c17-12(16(20)21)8-9-5-6-14-11(7-9)15(19)10-3-1-2-4-13(10)18-14/h1-7,12H,8,17H2,(H,18,19)(H,20,21)/p+1/t12-/m0/s1
別名:acridone amino acid (RS1)
定義日:2022-07-20
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:(1S)-1-carboxy-2-(9-oxo-9,10-dihydroacridin-2-yl)ethan-1-aminium
GHD
GHD
表記:(2~{R},4~{S},5~{S},6~{S})-5-acetamido-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(2~{R},3~{S},4~{R},5~{R})-1,2,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-oxan-2-yl]methoxy]oxane-2-carboxylic acid
組成式:C23 H39 N O19
SMILES:CC(=O)N[CH]1[CH](O)C[C](OC[CH]2O[CH](O[CH]([CH](O)CO)[CH](O)[CH](O)C=O)[CH](O)[CH](O)[CH]2O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
InChi:InChI=1S/C23H39NO19/c1-7(28)24-13-8(29)2-23(22(38)39,43-20(13)15(34)10(31)4-26)40-6-12-16(35)17(36)18(37)21(41-12)42-19(11(32)5-27)14(33)9(30)3-25/h3,8-21,26-27,29-37H,2,4-6H2,1H3,(H,24,28)(H,38,39)/t8-,9-,10+,11+,12+,13-,14+,15+,16-,17-,18+,19-,20-,21-,23+/m0/s1
定義日:2022-02-02
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:(2~{R},4~{S},5~{S},6~{S})-5-acetamido-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(2~{R},3~{S},4~{R},5~{R})-1,2,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-oxan-2-yl]methoxy]oxane-2-carboxylic acid
97I
97I
表記:(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
組成式:C30 H52 O4
SMILES:CC(C)=CCC[C](C)(O)[CH]1CC[C]2(C)[CH]1[CH](O)C[CH]3[C]4(C)CC[CH](O)C(C)(C)[CH]4[CH](O)C[C]23C
InChi:InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1
定義日:2022-01-07
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:(3~{S},5~{R},6~{S},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-4,4,8,10,14-pentamethyl-17-[(2~{R})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6,12-triol
KTY
KTY
表記:desferrioxamine B
組成式:C25 H48 N6 O8
SMILES:C(CCCNC(CCC(N(CCCCCNC(CCC(=O)N(O)CCCCCN)=O)O)=O)=O)CN(O)C(C)=O
InChi:InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)
別名:N~4~-{5-[acetyl(hydroxy)amino]pentyl}-N~1~-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N~1~-hydr oxybutanediamide
定義日:2019-01-14
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:N~4~-{5-[acetyl(hydroxy)amino]pentyl}-N~1~-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N~1~-hydroxybutanediamide
KZR
KZR
表記:N-(6-carbamimidamidohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
組成式:C23 H39 N5 O
SMILES:CCC(=O)N(CCCCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1
InChi:InChI=1S/C23H39N5O/c1-2-22(29)28(16-9-4-3-8-15-26-23(24)25)21-13-18-27(19-14-21)17-12-20-10-6-5-7-11-20/h5-7,10-11,21H,2-4,8-9,12-19H2,1H3,(H4,24,25,26)
定義日:2022-02-25
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:N-(6-carbamimidamidohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
K0F
K0F
表記:16,17-dimethoxy-21-(4-pyridin-4-ylbutyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaene
組成式:C29 H29 N2 O4
SMILES:COc1ccc2c(CCCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
InChi:InChI=1S/C29H29N2O4/c1-32-25-8-7-21-22(6-4-3-5-19-9-12-30-13-10-19)28-23-16-27-26(34-18-35-27)15-20(23)11-14-31(28)17-24(21)29(25)33-2/h7-10,12-13,15-17H,3-6,11,14,18H2,1-2H3/q+1
別名:Berberine
定義日:2022-05-16
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:16,17-dimethoxy-21-(4-pyridin-4-ylbutyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaene
LKO
LKO
表記:16,17-dimethoxy-21-(2-pyridin-4-ylethyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
組成式:C27 H25 N2 O4
SMILES:COc1ccc2c(CCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
InChi:InChI=1S/C27H25N2O4/c1-30-23-6-5-19-20(4-3-17-7-10-28-11-8-17)26-21-14-25-24(32-16-33-25)13-18(21)9-12-29(26)15-22(19)27(23)31-2/h5-8,10-11,13-15H,3-4,9,12,16H2,1-2H3/q+1
定義日:2022-07-06
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:16,17-dimethoxy-21-(2-pyridin-4-ylethyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
L8X
L8X
表記:methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
組成式:C23 H21 Cl N2 O5
SMILES:O=C(OC)c1ccc(cc1)C1c2[NH]c3ccccc3c2CC(C(=O)OC)N1C(=O)CCl
InChi:InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m1/s1
定義日:2022-03-01
最終更新日:2022-12-02
公開日:2022-12-07
識別子（ID）:methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

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件を2024-07-10に公開中

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