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9Z6
9Z6
表記:(5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name)
組成式:C15 H28 N3 O11 P S2
SMILES:C(=O)(C(O)C(C)(COP(O)(=O)O)C)NCCC(NC(C(=O)O)CSSCC(N)C(O)=O)=O
InChi:InChI=1S/C15H28N3O11PS2/c1-15(2,7-29-30(26,27)28)11(20)12(21)17-4-3-10(19)18-9(14(24)25)6-32-31-5-8(16)13(22)23/h8-9,11,20H,3-7,16H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)(H,24,25)(H2,26,27,28)/t8-,9-,11-/m0/s1
定義日:2018-08-31
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:(5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name)
FNJ
FNJ
表記:4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol
組成式:C22 H22 O2
SMILES:c1c(ccc(c1)O)C(CC)C(c2ccc(O)cc2)c3ccccc3
InChi:InChI=1S/C22H22O2/c1-2-21(16-8-12-19(23)13-9-16)22(17-6-4-3-5-7-17)18-10-14-20(24)15-11-18/h3-15,21-24H,2H2,1H3/t21-,22+/m0/s1
定義日:2018-04-10
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol
HEW
HEW
表記:4-bromanylpyridin-2-amine
組成式:C5 H5 Br N2
SMILES:Nc1cc(Br)ccn1
InChi:InChI=1S/C5H5BrN2/c6-4-1-2-8-5(7)3-4/h1-3H,(H2,7,8)
定義日:2018-12-04
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:4-bromanylpyridin-2-amine
HGH
HGH
表記:2-[3-[(2-azanyl-9~{H}-purin-6-yl)oxy]phenyl]ethanoic acid
組成式:C13 H11 N5 O3
SMILES:Nc1nc2[nH]cnc2c(Oc3cccc(CC(O)=O)c3)n1
InChi:InChI=1S/C13H11N5O3/c14-13-17-11-10(15-6-16-11)12(18-13)21-8-3-1-2-7(4-8)5-9(19)20/h1-4,6H,5H2,(H,19,20)(H3,14,15,16,17,18)
定義日:2018-12-06
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:2-[3-[(2-azanyl-9~{H}-purin-6-yl)oxy]phenyl]ethanoic acid
HGK
HGK
表記:2-[4-[(2-oxidanylidene-3~{H}-pyridin-4-yl)oxy]phenyl]ethanoic acid
組成式:C13 H11 N O4
SMILES:OC(=O)Cc1ccc(OC2=CC=NC(=O)C2)cc1
InChi:InChI=1S/C13H11NO4/c15-12-8-11(5-6-14-12)18-10-3-1-9(2-4-10)7-13(16)17/h1-6H,7-8H2,(H,16,17)
定義日:2018-12-06
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:2-[4-[(2-oxidanylidene-3~{H}-pyridin-4-yl)oxy]phenyl]ethanoic acid
HGQ
HGQ
表記:4-bromanyl-1~{H}-pyridin-2-one
組成式:C5 H4 Br N O
SMILES:BrC1=CC(=O)NC=C1
InChi:InChI=1S/C5H4BrNO/c6-4-1-2-7-5(8)3-4/h1-3H,(H,7,8)
定義日:2018-12-06
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:4-bromanyl-1~{H}-pyridin-2-one
HGW
HGW
表記:5-iodanylpyrimidine
組成式:C4 H3 I N2
SMILES:Ic1cncnc1
InChi:InChI=1S/C4H3IN2/c5-4-1-6-3-7-2-4/h1-3H
定義日:2018-12-06
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:5-iodanylpyrimidine
HH5
HH5
表記:6-iodanyl-7~{H}-purin-2-amine
組成式:C5 H4 I N5
SMILES:Nc1nc(I)c2[nH]cnc2n1
InChi:InChI=1S/C5H4IN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
定義日:2018-12-06
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:6-iodanyl-7~{H}-purin-2-amine
HH8
HH8
表記:4-bromanyl-1,8-naphthyridine
組成式:C8 H5 Br N2
SMILES:Brc1ccnc2ncccc12
InChi:InChI=1S/C8H5BrN2/c9-7-3-5-11-8-6(7)2-1-4-10-8/h1-5H
定義日:2018-12-06
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:4-bromanyl-1,8-naphthyridine
HHB
HHB
表記:2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid
組成式:C12 H11 N3 O2
SMILES:OC(=O)Cc1cccc(Nc2ccncn2)c1
InChi:InChI=1S/C12H11N3O2/c16-12(17)7-9-2-1-3-10(6-9)15-11-4-5-13-8-14-11/h1-6,8H,7H2,(H,16,17)(H,13,14,15)
定義日:2018-12-06
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid
HHN
HHN
表記:5-bromanylpyrimidine
組成式:C4 H3 Br N2
SMILES:Brc1cncnc1
InChi:InChI=1S/C4H3BrN2/c5-4-1-6-3-7-2-4/h1-3H
定義日:2018-12-06
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:5-bromanylpyrimidine
HHQ
HHQ
表記:4-iodanyl-3~{H}-pyridin-2-one
組成式:C5 H4 I N O
SMILES:IC1=CC=NC(=O)C1
InChi:InChI=1S/C5H4INO/c6-4-1-2-7-5(8)3-4/h1-2H,3H2
定義日:2018-12-06
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:4-iodanyl-3~{H}-pyridin-2-one
BQL
BQL
表記:[(2~{S})-2-azanyl-3-oxidanylidene-propyl] [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
組成式:C12 H18 N3 O10 P
SMILES:N[CH](CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)C=O
InChi:InChI=1S/C12H18N3O10P/c13-6(3-16)4-23-26(21,22)24-5-7-9(18)10(19)11(25-7)15-2-1-8(17)14-12(15)20/h1-3,6-7,9-11,18-19H,4-5,13H2,(H,21,22)(H,14,17,20)/t6-,7-,9-,10-,11-/m1/s1
定義日:2019-03-04
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:[(2~{S})-2-azanyl-3-oxidanylidene-propyl] [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
BQO
BQO
表記:[(2~{R},3~{S})-3-azanyl-4-oxidanylidene-butan-2-yl] [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
組成式:C13 H20 N3 O10 P
SMILES:C[CH](O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)[CH](N)C=O
InChi:InChI=1S/C13H20N3O10P/c1-6(7(14)4-17)26-27(22,23)24-5-8-10(19)11(20)12(25-8)16-3-2-9(18)15-13(16)21/h2-4,6-8,10-12,19-20H,5,14H2,1H3,(H,22,23)(H,15,18,21)/t6-,7-,8-,10-,11-,12-/m1/s1
定義日:2019-03-04
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:[(2~{R},3~{S})-3-azanyl-4-oxidanylidene-butan-2-yl] [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
8VU
8VU
表記:(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazine-2-one
組成式:C19 H26 F3 N3 O3
SMILES:C(CC(Cc1c(cc(c(c1)F)F)F)N)(N2C(COC(C)(C)C)C(NCC2)=O)=O
InChi:InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1
定義日:2017-10-10
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butoxymethyl)piperazin-2-one
9DC
9DC
表記:(2S)-2,3-disulfanylpropan-1-ol
組成式:C3 H8 O S2
SMILES:OCC(S)CS
InChi:InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2/t3-/m0/s1
定義日:2018-03-20
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:(2S)-2,3-disulfanylpropan-1-ol
9DU
9DU
表記:(2R)-2-methyl-N-(phenylmethyl)-3-sulfanyl-propanamide
組成式:C11 H15 N O S
SMILES:C[CH](CS)C(=O)NCc1ccccc1
InChi:InChI=1S/C11H15NOS/c1-9(8-14)11(13)12-7-10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3,(H,12,13)/t9-/m0/s1
定義日:2018-03-20
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:(2~{R})-2-methyl-~{N}-(phenylmethyl)-3-sulfanyl-propanamide
9EL
9EL
表記:(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-naphtho[2,1-b]pyran-8-carbonitrile
組成式:C21 H15 F3 N2 O2
SMILES:c4(F)c(C3Oc2c(c1cc(OC)c(C#N)cc1cc2)CC3N)cc(c(c4)F)F
InChi:InChI=1S/C21H15F3N2O2/c1-27-20-7-12-10(4-11(20)9-25)2-3-19-13(12)6-18(26)21(28-19)14-5-16(23)17(24)8-15(14)22/h2-5,7-8,18,21H,6,26H2,1H3/t18-,21+/m0/s1
定義日:2018-03-28
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-naphtho[2,1-b]pyran-8-carbonitrile
9EX
9EX
表記:(2S)-2-methyl-3-sulfanyl-propan-1-ol
組成式:C4 H10 O S
SMILES:C[CH](CO)CS
InChi:InChI=1S/C4H10OS/c1-4(2-5)3-6/h4-6H,2-3H2,1H3/t4-/m0/s1
定義日:2018-03-30
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:(2~{S})-2-methyl-3-sulfanyl-propan-1-ol
8O3
8O3
表記:(R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)piperazin-2-one
組成式:C14 H16 F3 N3 O2
SMILES:C(=O)(CC(Cc1c(cc(F)c(c1)F)F)N)N2CC(NCC2)=O
InChi:InChI=1S/C14H16F3N3O2/c15-10-6-12(17)11(16)4-8(10)3-9(18)5-14(22)20-2-1-19-13(21)7-20/h4,6,9H,1-3,5,7,18H2,(H,19,21)/t9-/m1/s1
定義日:2017-08-22
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-2-one
8OL
8OL
表記:(S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazin-2-one
組成式:C19 H26 F3 N3 O3
SMILES:C(CC(Cc1c(cc(c(c1)F)F)F)N)(=O)N2C(C(=O)NCC2)COC(C)(C)C
InChi:InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16+/m1/s1
定義日:2017-08-22
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butoxymethyl)piperazin-2-one
E6E
E6E
表記:4-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
組成式:C34 H35 N5 O4 S
SMILES:COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[CH]7CC=CC[CH]37
InChi:InChI=1S/C34H35N5O4S/c1-41-28-10-6-3-7-23(28)20-43-30-19-22(11-12-29(30)42-2)31-25-8-4-5-9-26(25)34(40)39(37-31)24-13-16-38(17-14-24)33-32-27(15-18-44-32)35-21-36-33/h3-7,10-12,15,18-19,21,24-26H,8-9,13-14,16-17,20H2,1-2H3/t25-,26-/m1/s1
定義日:2018-02-20
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:(4~{a}~{R},8~{a}~{R})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
E6N
E6N
表記:(4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one
組成式:C34 H37 N7 O6
SMILES:COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[CH]7CCCC[CH]37
InChi:InChI=1S/C34H37N7O6/c1-45-27-10-6-3-7-23(27)21-47-29-19-22(11-12-28(29)46-2)33-25-8-4-5-9-26(25)34(42)39(37-33)24-15-17-38(18-16-24)31-14-13-30-35-20-32(41(43)44)40(30)36-31/h3,6-7,10-14,19-20,24-26H,4-5,8-9,15-18,21H2,1-2H3/t25-,26-/m0/s1
定義日:2018-02-20
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:(4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one
E6Z
E6Z
表記: 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide
組成式:C25 H29 N3 O3
SMILES:COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[CH]4CC=CC[CH]24
InChi:InChI=1S/C25H29N3O3/c1-31-22-14-12-18(16-17(22)13-15-23(26)29)24-20-10-6-7-11-21(20)25(30)28(27-24)19-8-4-2-3-5-9-19/h6-7,12,14,16,19-21H,2-5,8-11H2,1H3,(H2,26,29)/t20-,21+/m0/s1
定義日:2018-02-22
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]prop-2-ynamide
E8E
E8E
表記:(2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
組成式:C30 H38 N4 O5
SMILES:CC(C)C[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)C(=O)NCc3ccccc3
InChi:InChI=1S/C30H38N4O5/c1-20(2)17-25(33-26(35)14-13-21-9-5-3-6-10-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-11-7-4-8-12-22/h3-14,20,23-25,27,36H,15-19H2,1-2H3,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-,27+/m0/s1
定義日:2018-03-01
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:(2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide

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件を2024-09-04に公開中

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