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QF3
QF3
表記:(2~{S},4~{R})-~{N}-[(1~{S})-1-[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
組成式:C29 H38 N4 O6 S
SMILES:COCCOc1cc(ccc1[CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O)[CH](C(C)C)c3onc(C)c3)c4scnc4C
InChi:InChI=1S/C29H38N4O6S/c1-16(2)26(25-11-17(3)32-39-25)29(36)33-14-21(34)13-23(33)28(35)31-18(4)22-8-7-20(27-19(5)30-15-40-27)12-24(22)38-10-9-37-6/h7-8,11-12,15-16,18,21,23,26,34H,9-10,13-14H2,1-6H3,(H,31,35)/t18-,21+,23-,26+/m0/s1
定義日:2022-10-26
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:(2~{S},4~{R})-~{N}-[(1~{S})-1-[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
QF7
QF7
表記:(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-4-oxidanyl-pyrrolidine-2-carboxamide
組成式:C29 H38 F N5 O5 S
SMILES:CNC(=O)C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3)c4scnc4C
InChi:InChI=1S/C29H38FN5O5S/c1-16-23(41-15-32-16)18-8-6-17(7-9-18)20(13-22(37)31-5)33-25(38)21-12-19(36)14-35(21)26(39)24(28(2,3)4)34-27(40)29(30)10-11-29/h6-9,15,19-21,24,36H,10-14H2,1-5H3,(H,31,37)(H,33,38)(H,34,40)/t19-,20+,21+,24-/m1/s1
定義日:2022-10-26
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-4-oxidanyl-pyrrolidine-2-carboxamide
QFF
QFF
表記:(2~{S},4~{R})-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-~{N}-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]-4-oxidanyl-pyrrolidine-2-carboxamide
組成式:C24 H28 N4 O5 S
SMILES:CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NOc2ccc(cc2)c3scnc3C)c4onc(C)c4
InChi:InChI=1S/C24H28N4O5S/c1-13(2)21(20-9-14(3)26-33-20)24(31)28-11-17(29)10-19(28)23(30)27-32-18-7-5-16(6-8-18)22-15(4)25-12-34-22/h5-9,12-13,17,19,21,29H,10-11H2,1-4H3,(H,27,30)/t17-,19+,21-/m1/s1
定義日:2022-10-26
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:(2~{S},4~{R})-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-~{N}-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]-4-oxidanyl-pyrrolidine-2-carboxamide
QFR
QFR
表記:(2~{R})-3-methyl-1-[(2~{S},4~{R})-2-[(5~{R})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{H}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
組成式:C26 H31 N5 O4 S
SMILES:CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C2=NO[C](C)(N2)c3ccc(cc3)c4scnc4C)c5onc(C)c5
InChi:InChI=1S/C26H31N5O4S/c1-14(2)22(21-10-15(3)29-34-21)25(33)31-12-19(32)11-20(31)24-28-26(5,35-30-24)18-8-6-17(7-9-18)23-16(4)27-13-36-23/h6-10,13-14,19-20,22,32H,11-12H2,1-5H3,(H,28,30)/t19-,20+,22-,26-/m1/s1
定義日:2022-10-26
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:(2~{R})-3-methyl-1-[(2~{S},4~{R})-2-[(5~{R})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{H}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
QIK
QIK
表記:(2~{S},4~{R})-~{N}-[(1~{S})-3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
組成式:C50 H57 Cl N10 O6 S2
SMILES:CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)N[CH](CC(=O)NCCCCNC(=O)C[CH]2N=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(cc6)c7scnc7C)c8onc(C)c8
InChi:InChI=1S/C50H57ClN10O6S2/c1-26(2)43(40-20-27(3)59-67-40)49(66)60-24-36(62)21-39(60)48(65)56-37(32-10-12-34(13-11-32)46-29(5)54-25-68-46)22-41(63)52-18-8-9-19-53-42(64)23-38-47-58-57-31(7)61(47)50-44(28(4)30(6)69-50)45(55-38)33-14-16-35(51)17-15-33/h10-17,20,25-26,36-39,43,62H,8-9,18-19,21-24H2,1-7H3,(H,52,63)(H,53,64)(H,56,65)/t36-,37+,38+,39+,43-/m1/s1
定義日:2022-11-01
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:(2~{S},4~{R})-~{N}-[(1~{S})-3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
QLX
QLX
表記:(2~{S},4~{R})-~{N}-[(1~{S})-3-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
組成式:C54 H65 Cl N10 O9 S2
SMILES:CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)N[CH](CC(=O)NCCOCCOCCOCCNC(=O)C[CH]2N=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(cc6)c7scnc7C)c8onc(C)c8
InChi:InChI=1S/C54H65ClN10O9S2/c1-30(2)47(44-24-31(3)63-74-44)53(70)64-28-40(66)25-43(64)52(69)60-41(36-8-10-38(11-9-36)50-33(5)58-29-75-50)26-45(67)56-16-18-71-20-22-73-23-21-72-19-17-57-46(68)27-42-51-62-61-35(7)65(51)54-48(32(4)34(6)76-54)49(59-42)37-12-14-39(55)15-13-37/h8-15,24,29-30,40-43,47,66H,16-23,25-28H2,1-7H3,(H,56,67)(H,57,68)(H,60,69)/t40-,41+,42+,43+,47-/m1/s1
定義日:2022-11-09
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:(2~{S},4~{R})-~{N}-[(1~{S})-3-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
RLO
RLO
表記:(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-quinolin-6-ylprop-2-enyl]oxane-3,4,5-triol
組成式:C18 H21 N O5
SMILES:OC[CH]1O[CH](CC=Cc2ccc3ncccc3c2)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C18H21NO5/c20-10-15-17(22)18(23)16(21)14(24-15)5-1-3-11-6-7-13-12(9-11)4-2-8-19-13/h1-4,6-9,14-18,20-23H,5,10H2/b3-1+/t14-,15-,16-,17-,18-/m1/s1
別名:(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-((E)-3-(quinolin-6-yl)allyl)tetrahydro-2H-pyran-3,4,5-triol
定義日:2022-12-05
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:(2~{R},3~{S},4~{R},5~{S},6~{R})-2-(hydroxymethyl)-6-[(~{E})-3-quinolin-6-ylprop-2-enyl]oxane-3,4,5-triol
8KI
8KI
表記:(1S,5S,6S)-5-methyl-1-[(1S,2S)-2-methyl-1,2,3-tris(oxidanyl)propyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione
組成式:C12 H20 N2 O6
SMILES:C[CH]1CCO[C]2(NC(=O)[CH]1NC2=O)[CH](O)[C](C)(O)CO
InChi:InChI=1S/C12H20N2O6/c1-6-3-4-20-12(9(17)11(2,19)5-15)10(18)13-7(6)8(16)14-12/h6-7,9,15,17,19H,3-5H2,1-2H3,(H,13,18)(H,14,16)/t6-,7-,9-,11-,12-/m0/s1
定義日:2021-12-20
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:(1~{S},5~{S},6~{S})-5-methyl-1-[(1~{S},2~{S})-2-methyl-1,2,3-tris(oxidanyl)propyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione
IL1
IL1
表記:4-[[4-[[5-[[(2S)-2-[[5-[(4-cyanophenyl)carbonylamino]pyridin-2-yl]carbonylamino]-3-(1H-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]-2-oxidanyl-3-propan-2-yloxy-phenyl]carbonylamino]benzoic acid
組成式:C42 H35 N11 O9
SMILES:CC(C)Oc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)[CH](Cc3c[nH]nn3)NC(=O)c4ccc(NC(=O)c5ccc(cc5)C#N)cn4)cn2)C(=O)Nc6ccc(cc6)C(O)=O
InChi:InChI=1S/C42H35N11O9/c1-22(2)62-36-31(16-13-30(35(36)54)38(56)47-26-9-7-25(8-10-26)42(60)61)50-39(57)32-15-12-28(20-45-32)49-41(59)34(17-29-21-46-53-52-29)51-40(58)33-14-11-27(19-44-33)48-37(55)24-5-3-23(18-43)4-6-24/h3-16,19-22,34,54H,17H2,1-2H3,(H,47,56)(H,48,55)(H,49,59)(H,50,57)(H,51,58)(H,60,61)(H,46,52,53)/t34-/m0/s1
定義日:2022-03-30
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:4-[[4-[[5-[[(2~{S})-2-[[5-[(4-cyanophenyl)carbonylamino]pyridin-2-yl]carbonylamino]-3-(1~{H}-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]-2-oxidanyl-3-propan-2-yloxy-phenyl]carbonylamino]benzoic acid
IM0
IM0
表記:4-[[3-(2-azanylethoxy)-2-oxidanyl-4-[[5-[[(2~{S})-2-[[4-[(6-oxidanylnaphthalen-2-yl)carbonylamino]phenyl]carbonylamino]-3-(1~{H}-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid
組成式:C46 H40 N10 O12
SMILES:COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[CH](Cc4c[nH]nn4)NC(=O)c5ccc(NC(=O)c6ccc7cc(O)ccc7c6)cc5)cn3)c(OCCN)c2O)C(O)=O
InChi:InChI=1S/C46H40N10O12/c1-67-39-33(15-12-32(38(39)59)46(65)66)52-43(62)31-11-14-34(40(37(31)58)68-17-16-47)53-44(63)35-13-9-28(21-48-35)51-45(64)36(20-29-22-49-56-55-29)54-41(60)23-4-7-27(8-5-23)50-42(61)26-3-2-25-19-30(57)10-6-24(25)18-26/h2-15,18-19,21-22,36,57-59H,16-17,20,47H2,1H3,(H,50,61)(H,51,64)(H,52,62)(H,53,63)(H,54,60)(H,65,66)(H,49,55,56)/t36-/m0/s1
定義日:2022-03-31
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:4-[[3-(2-azanylethoxy)-2-oxidanyl-4-[[5-[[(2~{S})-2-[[4-[(6-oxidanylnaphthalen-2-yl)carbonylamino]phenyl]carbonylamino]-3-(1~{H}-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid
MIW
MIW
表記:N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1,3-benzothiazol-5-yl)-N,N-dimethyl-beta-alaninamide
組成式:C33 H38 F2 N5 O7 P S2
SMILES:CN(C)C(=O)CCN(c1ccc2scnc2c1)C(=O)C1CCCN1C(=O)C(NC(=O)c1cc2cc(ccc2s1)C(F)(F)P(=O)(O)O)C(C)(C)C
InChi:InChI=1S/C33H38F2N5O7PS2/c1-32(2,3)28(37-29(42)26-16-19-15-20(8-10-24(19)50-26)33(34,35)48(45,46)47)31(44)40-13-6-7-23(40)30(43)39(14-12-27(41)38(4)5)21-9-11-25-22(17-21)36-18-49-25/h8-11,15-18,23,28H,6-7,12-14H2,1-5H3,(H,37,42)(H2,45,46,47)/t23-,28+/m0/s1
定義日:2022-03-16
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1,3-benzothiazol-5-yl)-N,N-dimethyl-beta-alaninamide
MJ6
MJ6
表記:N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide
組成式:C32 H38 Br F2 N4 O7 P S
SMILES:CN(C)C(=O)CCN(c1ccc(Br)cc1)C(=O)C1CCCN1C(=O)C(NC(=O)c1cc2cc(ccc2s1)C(F)(F)P(=O)(O)O)C(C)(C)C
InChi:InChI=1S/C32H38BrF2N4O7PS/c1-31(2,3)27(36-28(41)25-18-19-17-20(8-13-24(19)48-25)32(34,35)47(44,45)46)30(43)39-15-6-7-23(39)29(42)38(16-14-26(40)37(4)5)22-11-9-21(33)10-12-22/h8-13,17-18,23,27H,6-7,14-16H2,1-5H3,(H,36,41)(H2,44,45,46)/t23-,27+/m0/s1
定義日:2022-03-16
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide
MQX
MQX
表記:N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1-benzofuran-5-yl)-N,N-dimethyl-beta-alaninamide
組成式:C34 H39 F2 N4 O8 P S
SMILES:CN(C)C(=O)CCN(c1cc2ccoc2cc1)C(=O)C1CCCN1C(=O)C(NC(=O)c1cc2cc(ccc2s1)C(F)(F)P(=O)(O)O)C(C)(C)C
InChi:InChI=1S/C34H39F2N4O8PS/c1-33(2,3)29(37-30(42)27-19-21-17-22(8-11-26(21)50-27)34(35,36)49(45,46)47)32(44)40-14-6-7-24(40)31(43)39(15-12-28(41)38(4)5)23-9-10-25-20(18-23)13-16-48-25/h8-11,13,16-19,24,29H,6-7,12,14-15H2,1-5H3,(H,37,42)(H2,45,46,47)/t24-,29+/m0/s1
定義日:2022-03-17
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(1-benzofuran-5-yl)-N,N-dimethyl-beta-alaninamide
AX9
AX9
表記:DiCys-(15,16)-Dihydrobiliverdin
組成式:C33 H40 N4 O6
SMILES:O=C(O)CCc1c(C)c(/C=C2NC(=O)C(C)=C2CC)[NH]c1/C=C1N=C(CC2NC(=O)C(CC)=C2C)C(C)=C1CCC(=O)O
InChi:InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h14-15,26,35H,7-13H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1
別名:15,16-DIHYDROBILIVERDIN (double Cys bound form)
定義日:2021-11-11
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{[(2R)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid
SQC
SQC
表記:3-[4-(morpholin-4-yl)phenyl]-4-{[(pyridin-2-yl)methyl]amino}cyclobut-3-ene-1,2-dione
組成式:C20 H19 N3 O3
SMILES:O=C1C(NCc2ccccn2)=C(C1=O)c1ccc(cc1)N1CCOCC1
InChi:InChI=1S/C20H19N3O3/c24-19-17(18(20(19)25)22-13-15-3-1-2-8-21-15)14-4-6-16(7-5-14)23-9-11-26-12-10-23/h1-8,22H,9-13H2
定義日:2023-02-01
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:3-[4-(morpholin-4-yl)phenyl]-4-{[(pyridin-2-yl)methyl]amino}cyclobut-3-ene-1,2-dione
PVI
PVI
表記:(4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid
組成式:C7 H11 N O4
SMILES:N[CH]1C=C(C[CH](O)[CH]1O)C(O)=O
InChi:InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/t4-,5+,6+/m0/s1
別名:(4~{R},5~{R})-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid
定義日:2022-10-04
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:(4~{R},5~{R})-3-azanyl-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid
UPZ
UPZ
表記:ethyl 7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
組成式:C10 H11 N3 O3
SMILES:CCOC(=O)C1=C(C)N2NC(=O)C=C2N=C1
InChi:InChI=1S/C10H11N3O3/c1-3-16-10(15)7-5-11-8-4-9(14)12-13(8)6(7)2/h4-5H,3H2,1-2H3,(H,12,14)
定義日:2021-03-04
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:ethyl 7-methyl-2-oxidanylidene-1~{H}-pyrazolo[1,5-a]pyrimidine-6-carboxylate
UX5
UX5
表記:N-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
組成式:C15 H15 N5 O2
SMILES:CC1=C(C=NC2=CC(=O)NN12)C(=O)NCc3ccc(N)cc3
InChi:InChI=1S/C15H15N5O2/c1-9-12(8-17-13-6-14(21)19-20(9)13)15(22)18-7-10-2-4-11(16)5-3-10/h2-6,8H,7,16H2,1H3,(H,18,22)(H,19,21)
別名:~{N}-[(4-aminophenyl)methyl]-7-methyl-2-oxidanylidene-1,6-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
定義日:2021-03-25
最終更新日:2023-02-10
公開日:2023-02-15
識別子（ID）:~{N}-[(4-aminophenyl)methyl]-7-methyl-2-oxidanylidene-1~{H}-pyrazolo[1,5-a]pyrimidine-6-carboxamide
K1F
K1F
表記:[(2R,3S,4R,5R)-5-(3-aminocarbonyl-2-oxidanylidene-pyrazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
組成式:C10 H14 N3 O9 P
SMILES:NC(=O)C1=NC=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O
InChi:InChI=1S/C10H14N3O9P/c11-8(16)5-9(17)13(2-1-12-5)10-7(15)6(14)4(22-10)3-21-23(18,19)20/h1-2,4,6-7,10,14-15H,3H2,(H2,11,16)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
別名:Beta-D-riboruranosyl-3-oxo-2-pyrazinecarboxamide
定義日:2022-09-06
最終更新日:2023-02-08
公開日:2022-12-28
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-2-oxidanylidene-pyrazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
5VA
5VA
表記:~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine
組成式:C12 H13 N S
SMILES:CNCc1cccc(c1)c2cscc2
InChi:InChI=1S/C12H13NS/c1-13-8-10-3-2-4-11(7-10)12-5-6-14-9-12/h2-7,9,13H,8H2,1H3
定義日:2015-12-07
最終更新日:2023-02-03
公開日:2023-02-08
識別子（ID）:~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine
5VB
5VB
表記:1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one
組成式:C15 H13 N O S
SMILES:O=C1CC=CN1Cc2cccc(c2)c3cscc3
InChi:InChI=1S/C15H13NOS/c17-15-5-2-7-16(15)10-12-3-1-4-13(9-12)14-6-8-18-11-14/h1-4,6-9,11H,5,10H2
定義日:2015-12-07
最終更新日:2023-02-03
公開日:2023-02-08
識別子（ID）:1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one
X5V
X5V
表記:N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
組成式:C17 H16 N2 O8
SMILES:Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc1)N(=O)=O
InChi:InChI=1S/C17H16N2O8/c20-12-3-1-2-11(15(12)22)16(23)18-14(17(24)25)13(21)8-9-4-6-10(7-5-9)19(26)27/h1-7,13-14,20-22H,8H2,(H,18,23)(H,24,25)/t13-,14+/m1/s1
定義日:2022-10-31
最終更新日:2023-02-03
公開日:2023-02-08
識別子（ID）:N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
X7B
X7B
表記:[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate
組成式:C28 H36 B N2 O11 S
SMILES:CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5c(c4)C(=O)O[B-]5(O)O
InChi:InChI=1S/C28H36BN2O11S/c1-17(2)14-31(43(37,38)19-8-9-22-21(13-19)26(33)42-29(22,35)36)15-24(32)23(12-18-6-4-3-5-7-18)30-28(34)41-25-16-40-27-20(25)10-11-39-27/h3-9,13,17,20,23-25,27,32,35-36H,10-12,14-16H2,1-2H3,(H,30,34)/q-1/t20-,23-,24+,25-,27+/m0/s1
定義日:2022-11-03
最終更新日:2023-02-03
公開日:2023-02-08
識別子（ID）:[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate
XC9
XC9
表記:1-[6-[azanylidene-[[azanylidene-[[(4-chlorophenyl)amino]methyl]-$l^{4}-azanyl]methyl]-$l^{4}-azanyl]hexyl]-3-[~{N}-(4-chlorophenyl)carbamimidoyl]guanidine
組成式:C22 H30 Cl2 N10
SMILES:Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
InChi:InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
定義日:2022-11-11
最終更新日:2023-02-03
公開日:2023-02-08
識別子（ID）:N,N''''-hexane-1,6-diylbis[N'-(4-chlorophenyl)triimidodicarbonic diamide]
I49
I49
表記:1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine
組成式:C10 H13 Cl I N5
SMILES:NC(=N)NC(=N)NCCc1ccc(I)c(Cl)c1
InChi:InChI=1S/C10H13ClIN5/c11-7-5-6(1-2-8(7)12)3-4-16-10(15)17-9(13)14/h1-2,5H,3-4H2,(H6,13,14,15,16,17)
定義日:2022-02-10
最終更新日:2023-02-03
公開日:2023-02-08
識別子（ID）:1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine

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