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SDM
SDM
表記:4-ethoxy-1-benzothiophene-2-carboximidamide
組成式:
SMILES:CCOc1cccc2sc(cc12)C(N)=N
InChi:InChI=1S/C11H12N2OS/c1-2-14-8-4-3-5-9-7(8)6-10(15-9)11(12)13/h3-6H,2H2,1H3,(H3,12,13)
定義日:2022-12-15
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:4-ethoxy-1-benzothiophene-2-carboximidamide
SE3
SE3
表記:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-[(4-chlorophenyl)amino]-2-methyl-propanamide
組成式:C21 H21 Cl N4 O S
SMILES:CC(C)(Nc1ccc(Cl)cc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
InChi:InChI=1S/C21H21ClN4OS/c1-21(2,26-16-8-6-15(22)7-9-16)20(27)25-17-5-3-4-13(10-17)14-11-18(19(23)24)28-12-14/h3-12,26H,1-2H3,(H3,23,24)(H,25,27)
定義日:2022-12-15
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-[(4-chlorophenyl)amino]-2-methyl-propanamide
SH9
SH9
表記:4-ethoxy-1-benzothiophene-2-carboximidamide
組成式:C11 H12 N2 O S
SMILES:CCOc1cccc2sc(cc12)C(N)=N
InChi:InChI=1S/C11H12N2OS/c1-2-14-8-4-3-5-9-7(8)6-10(15-9)11(12)13/h3-6H,2H2,1H3,(H3,12,13)
定義日:2022-12-15
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:4-ethoxy-1-benzothiophene-2-carboximidamide
SOI
SOI
表記:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)piperidine-4-carboxamide
組成式:C23 H23 Cl N4 O2 S
SMILES:NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Oc4ccc(Cl)cc4)c2
InChi:InChI=1S/C23H23ClN4O2S/c24-17-4-6-19(7-5-17)30-23(8-10-27-11-9-23)22(29)28-18-3-1-2-15(12-18)16-13-20(21(25)26)31-14-16/h1-7,12-14,27H,8-11H2,(H3,25,26)(H,28,29)
定義日:2022-12-19
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)piperidine-4-carboxamide
SSX
SSX
表記:4-[(2~{R})-3-azanyl-2-methyl-propyl]-7-methoxy-1-benzothiophene-2-carboximidamide
組成式:C14 H19 N3 O S
SMILES:COc1ccc(C[CH](C)CN)c2cc(sc12)C(N)=N
InChi:InChI=1S/C14H19N3OS/c1-8(7-15)5-9-3-4-11(18-2)13-10(9)6-12(19-13)14(16)17/h3-4,6,8H,5,7,15H2,1-2H3,(H3,16,17)/t8-/m1/s1
定義日:2022-12-19
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:4-[(2~{R})-3-azanyl-2-methyl-propyl]-7-methoxy-1-benzothiophene-2-carboximidamide
SWM
SWM
表記:2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide
組成式:C9 H5 Br F2 N4 O S
SMILES:FC(F)(Br)C(=O)Nc1sc(nn1)c2ccncc2
InChi:InChI=1S/C9H5BrF2N4OS/c10-9(11,12)7(17)14-8-16-15-6(18-8)5-1-3-13-4-2-5/h1-4H,(H,14,16,17)
定義日:2022-12-19
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide
TG9
TG9
表記:5-(cyclohexylamino)-4-phenyl-thiophene-2-carboximidamide
組成式:C17 H21 N3 S
SMILES:NC(=N)c1sc(NC2CCCCC2)c(c1)c3ccccc3
InChi:InChI=1S/C17H21N3S/c18-16(19)15-11-14(12-7-3-1-4-8-12)17(21-15)20-13-9-5-2-6-10-13/h1,3-4,7-8,11,13,20H,2,5-6,9-10H2,(H3,18,19)
定義日:2023-01-05
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:5-(cyclohexylamino)-4-phenyl-thiophene-2-carboximidamide
TK0
TK0
表記:(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[6-(4-{2-[(2E)-3-(pyridin-3-yl)prop-2-enamido]ethyl}phenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide
組成式:C37 H34 N6 O2 S2
SMILES:O=C(NCc1ccc2sccc2c1)C1CCCN(C1)c1ncnc2sc(cc12)c1ccc(CCNC(=O)/C=C/c2cccnc2)cc1
InChi:InChI=1S/C37H34N6O2S2/c44-34(12-8-26-3-1-15-38-21-26)39-16-13-25-5-9-28(10-6-25)33-20-31-35(41-24-42-37(31)47-33)43-17-2-4-30(23-43)36(45)40-22-27-7-11-32-29(19-27)14-18-46-32/h1,3,5-12,14-15,18-21,24,30H,2,4,13,16-17,22-23H2,(H,39,44)(H,40,45)/b12-8+/t30-/m0/s1
定義日:2022-07-25
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[6-(4-{2-[(2E)-3-(pyridin-3-yl)prop-2-enamido]ethyl}phenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide
AV8
AV8
表記:2-carboxamido-2-deacetyl-chelocardin
組成式:C21 H20 N2 O7
SMILES:Cc1ccc2c(C)c3C[CH]4[CH](N)C(=C(C(N)=O)C(=O)[C]4(O)C(=O)c3c(O)c2c1O)O
InChi:InChI=1S/C21H20N2O7/c1-6-3-4-8-7(2)9-5-10-14(22)17(26)13(20(23)29)19(28)21(10,30)18(27)12(9)16(25)11(8)15(6)24/h3-4,10,14,24-26,30H,5,22H2,1-2H3,(H2,23,29)/t10-,14+,21-/m1/s1
別名:(4S,4aR,12aR)-4-azanyl-6,9-dimethyl-3,10,11,12a-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-4a,5-dihydro-4H-tetracene-2-carboxamide
定義日:2017-08-24
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:(4~{S},4~{a}~{R},12~{a}~{R})-4-azanyl-6,9-dimethyl-3,10,11,12~{a}-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-4~{a},5-dihydro-4~{H}-tetracene-2-carboxamide
I2L
I2L
表記:2-[4,8-dimethyl-2-oxidanylidene-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]ethanoic acid
組成式:C21 H17 F3 O5
SMILES:CC1=C(CC(O)=O)C(=O)Oc2c(C)c(OCc3cccc(c3)C(F)(F)F)ccc12
InChi:InChI=1S/C21H17F3O5/c1-11-15-6-7-17(12(2)19(15)29-20(27)16(11)9-18(25)26)28-10-13-4-3-5-14(8-13)21(22,23)24/h3-8H,9-10H2,1-2H3,(H,25,26)
定義日:2022-06-01
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:2-[4,8-dimethyl-2-oxidanylidene-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]ethanoic acid
IY0
IY0
表記:[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)furan-2-yl]methyl dihydrogen phosphate
組成式:C9 H10 N3 O8 P
SMILES:NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O)c2O
InChi:InChI=1S/C9H10N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)
定義日:2022-08-02
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)furan-2-yl]methyl dihydrogen phosphate
IY9
IY9
表記:[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-furan-2-yl]methyl dihydrogen phosphate
組成式:C9 H10 N3 O7 P
SMILES:NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O)c2
InChi:InChI=1S/C9H10N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-3,13H,4H2,(H2,10,11,14)(H2,15,16,17)
定義日:2022-08-02
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-furan-2-yl]methyl dihydrogen phosphate
IYV
IYV
表記:(2R,3R,4S,5R,6R)-2-[(1R,2R)-1-azanyl-2-oxidanyl-propyl]-6-methylsulfanyl-oxane-3,4,5-triol
組成式:C9 H19 N O5 S
SMILES:CS[CH]1O[CH]([CH](N)[CH](C)O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C9H19NO5S/c1-3(11)4(10)8-6(13)5(12)7(14)9(15-8)16-2/h3-9,11-14H,10H2,1-2H3/t3-,4-,5+,6-,7-,8-,9-/m1/s1
定義日:2022-08-04
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-6-methylsulfanyl-oxane-3,4,5-triol
IZ8
IZ8
表記:4-azanyl-6-[[4-[4-[(~{E})-(8-azanyl-1-oxidanyl-5,7-disulfo-naphthalen-2-yl)diazenyl]-3-methyl-phenyl]-2-methyl-phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid
組成式:C34 H28 N6 O14 S4
SMILES:Cc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)[S](O)(=O)=O)[S](O)(=O)=O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)[S](O)(=O)=O)[S](O)(=O)=O)c(C)c4
InChi:InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+
定義日:2022-08-04
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:4-azanyl-6-[[4-[4-[(~{E})-(8-azanyl-1-oxidanyl-5,7-disulfo-naphthalen-2-yl)diazenyl]-3-methyl-phenyl]-2-methyl-phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid
IZM
IZM
表記:5-[(~{E})-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]-~{N},~{N}-dimethyl-1,3-thiazol-2-amine
組成式:C15 H15 N3 O2 S
SMILES:COc1ccc2nc(oc2c1)C=Cc3sc(nc3)N(C)C
InChi:InChI=1S/C15H15N3O2S/c1-18(2)15-16-9-11(21-15)5-7-14-17-12-6-4-10(19-3)8-13(12)20-14/h4-9H,1-3H3/b7-5+
定義日:2022-08-04
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:5-[(~{E})-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]-~{N},~{N}-dimethyl-1,3-thiazol-2-amine
IZV
IZV
表記:2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
組成式:C14 H12 N2 O S
SMILES:CNc1ccc(cc1)c2sc3cc(O)ccc3n2
InChi:InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3
定義日:2022-08-04
最終更新日:2023-07-28
公開日:2023-08-02
識別子（ID）:2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
P8F
P8F
表記:Pentacycline
組成式:C29 H30 F N3 O7
SMILES:CN(C)[CH]1[CH]2C[CH]3Cc4cc5ccc(CN6CC(F)C6)cc5c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O
InChi:InChI=1S/C29H30FN3O7/c1-32(2)22-18-8-15-7-14-6-13-4-3-12(9-33-10-16(30)11-33)5-17(13)23(34)19(14)24(35)20(15)26(37)29(18,40)27(38)21(25(22)36)28(31)39/h3-6,15-16,18,22,34,36-37,40H,7-11H2,1-2H3,(H2,31,39)/t15-,18-,22-,29-/m0/s1
別名:(4S,4aS,5aR,14aS)-4-(dimethylamino)-10-[(3-fluoranylazetidin-1-yl)methyl]-3,12,14,14a-tetrakis(oxidanyl)-1,13-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
定義日:2023-02-09
最終更新日:2023-07-25
公開日:2023-07-26
識別子（ID）:(4~{S},4~{a}~{S},5~{a}~{R},14~{a}~{S})-4-(dimethylamino)-10-[(3-fluoranylazetidin-1-yl)methyl]-3,12,14,14~{a}-tetrakis(oxidanyl)-1,13-bis(oxidanylidene)-4~{a},5,5~{a},6-tetrahydro-4~{H}-pentacene-2-carboxamide
J6F
J6F
表記:7-hexyl-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
組成式:C12 H18 N4 O2 S
SMILES:CCCCCCN1C(=S)NC2=C1C(=O)NC(=O)N2C
InChi:InChI=1S/C12H18N4O2S/c1-3-4-5-6-7-16-8-9(13-12(16)19)15(2)11(18)14-10(8)17/h3-7H2,1-2H3,(H,13,19)(H,14,17,18)
定義日:2022-08-04
最終更新日:2023-07-21
公開日:2023-07-26
識別子（ID）:7-hexyl-3-methyl-8-sulfanylidene-9~{H}-purine-2,6-dione
ZQK
ZQK
表記:Dehydroepiandrosterone sulfate
組成式:C19 H28 O5 S
SMILES:O=S(=O)(O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1
InChi:InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14+,15+,16+,18+,19+/m1/s1
別名:17-oxo-14beta-androst-5-en-3beta-yl hydrogen sulfate
定義日:2023-03-20
最終更新日:2023-07-21
公開日:2023-07-26
識別子（ID）:17-oxo-14beta-androst-5-en-3beta-yl hydrogen sulfate
KG2
KG2
表記:[(3~{S})-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate
組成式:C22 H26 N O3
SMILES:C[N+]12CCC(CC1)[CH](C2)OC(=O)C(O)(c3ccccc3)c4ccccc4
InChi:InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20-,23+/m1/s1
定義日:2022-09-18
最終更新日:2023-07-21
公開日:2023-07-26
識別子（ID）:[(3~{S})-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate
ZQW
ZQW
表記:N~2~-(naphthalene-1-carbonyl)-N-(2-phenoxyphenyl)-L-alpha-glutamine
組成式:C28 H24 N2 O5
SMILES:O=C(O)CCC(NC(=O)c1cccc2ccccc21)C(=O)Nc1ccccc1Oc1ccccc1
InChi:InChI=1S/C28H24N2O5/c31-26(32)18-17-24(30-27(33)22-14-8-10-19-9-4-5-13-21(19)22)28(34)29-23-15-6-7-16-25(23)35-20-11-2-1-3-12-20/h1-16,24H,17-18H2,(H,29,34)(H,30,33)(H,31,32)/t24-/m0/s1
定義日:2023-03-22
最終更新日:2023-07-21
公開日:2023-07-26
識別子（ID）:N~2~-(naphthalene-1-carbonyl)-N-(2-phenoxyphenyl)-L-alpha-glutamine
ZQZ
ZQZ
表記:N-[2-(3-methoxyphenoxy)phenyl]-N~2~-(naphthalene-1-carbonyl)-L-alpha-glutamine
組成式:C29 H26 N2 O6
SMILES:O=C(O)CCC(NC(=O)c1cccc2ccccc21)C(=O)Nc1ccccc1Oc1cc(OC)ccc1
InChi:InChI=1S/C29H26N2O6/c1-36-20-10-7-11-21(18-20)37-26-15-5-4-14-24(26)30-29(35)25(16-17-27(32)33)31-28(34)23-13-6-9-19-8-2-3-12-22(19)23/h2-15,18,25H,16-17H2,1H3,(H,30,35)(H,31,34)(H,32,33)/t25-/m0/s1
定義日:2023-03-22
最終更新日:2023-07-21
公開日:2023-07-26
識別子（ID）:N-[2-(3-methoxyphenoxy)phenyl]-N~2~-(naphthalene-1-carbonyl)-L-alpha-glutamine
ULX
ULX
表記:[4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)-3-nitrophenyl]methanol
組成式:C29 H31 F3 N4 O3
SMILES:FC(F)(F)c1ccc(cc1)CC1(CCN(Cc2c[NH]c3ccccc23)C1)CNc1ccc(CO)cc1N(O)O
InChi:InChI=1S/C29H31F3N4O3/c30-29(31,32)23-8-5-20(6-9-23)14-28(18-34-26-10-7-21(17-37)13-27(26)36(38)39)11-12-35(19-28)16-22-15-33-25-4-2-1-3-24(22)25/h1-10,13,15,33-34,37-39H,11-12,14,16-19H2/t28-/m0/s1
定義日:2022-08-23
最終更新日:2023-07-21
公開日:2023-07-26
識別子（ID）:[3-(dihydroxyamino)-4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)phenyl]methanol
ZRU
ZRU
表記:(8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C17 H19 N7 O2
SMILES:COc1ncccc1Nc1cc(NC)n2ncc(c2n1)C(=O)NC1CC1
InChi:InChI=1S/C17H19N7O2/c1-18-14-8-13(22-12-4-3-7-19-17(12)26-2)23-15-11(9-20-24(14)15)16(25)21-10-5-6-10/h3-4,7-10,18H,5-6H2,1-2H3,(H,21,25)(H,22,23)
定義日:2023-03-28
最終更新日:2023-07-21
公開日:2023-07-26
識別子（ID）:(8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
UMI
UMI
表記:[2-(dihydroxyamino)-4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)phenyl]methanol
組成式:C29 H31 F3 N4 O3
SMILES:FC(F)(F)c1cccc(c1)CC1(CCN(Cc2c[NH]c3ccccc23)C1)CNc1ccc(CO)c(c1)N(O)O
InChi:InChI=1S/C29H31F3N4O3/c30-29(31,32)23-5-3-4-20(12-23)14-28(18-34-24-9-8-21(17-37)27(13-24)36(38)39)10-11-35(19-28)16-22-15-33-26-7-2-1-6-25(22)26/h1-9,12-13,15,33-34,37-39H,10-11,14,16-19H2/t28-/m0/s1
定義日:2022-08-23
最終更新日:2023-07-21
公開日:2023-07-26
識別子（ID）:[2-(dihydroxyamino)-4-({[(3R)-1-[(1H-indol-3-yl)methyl]-3-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methyl}amino)phenyl]methanol

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件を2024-09-11に公開中

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