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6XM
6XM
表記:8,12-bis(2-morpholinoethyl)-8H-benzo[ij]xantheno[1,9,8-cdef][2,7]naphthyridin-12-iumhexafluorophosphate
組成式:C31 H34 N4 O3
SMILES:C1CN(CCO1)CCN2c3cccc4Oc5cccc6N(CCN7CCOCC7)c8cccc2c8[CH](c34)c56
InChi:InChI=1S/C31H34N4O3/c1-4-22-28-23(5-1)35(13-11-33-16-20-37-21-17-33)25-7-3-9-27-30(25)31(28)29-24(6-2-8-26(29)38-27)34(22)12-10-32-14-18-36-19-15-32/h1-9,31H,10-21H2
定義日:2016-07-15
最終更新日:2018-02-27
公開日:2016-09-14
U8K
U8K
表記:3-(phenylsulfonylamino)pyridine-2-carboxylic acid
組成式:C12 H10 N2 O4 S
SMILES:OC(=O)c1ncccc1N[S](=O)(=O)c2ccccc2
InChi:InChI=1S/C12H10N2O4S/c15-12(16)11-10(7-4-8-13-11)14-19(17,18)9-5-2-1-3-6-9/h1-8,14H,(H,15,16)
定義日:2017-01-24
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:3-(phenylsulfonylamino)pyridine-2-carboxylic acid
WYD
WYD
表記:~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-(3-azanylprop-1-ynyl)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
組成式:C30 H43 N5 O11
SMILES:CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(Cc4cccc(c4)C#CCN)nn3)[CH]2O)[CH](O)[CH]1NC(C)=O
InChi:InChI=1S/C30H43N5O11/c1-3-10-42-29-23(32-17(2)38)25(40)27(22(15-37)45-29)46-30-26(41)28(24(39)21(14-36)44-30)43-16-20-13-35(34-33-20)12-19-7-4-6-18(11-19)8-5-9-31/h4,6-7,11,13,21-30,36-37,39-41H,3,9-10,12,14-16,31H2,1-2H3,(H,32,38)/t21-,22-,23-,24+,25-,26-,27-,28+,29-,30+/m1/s1
定義日:2017-01-20
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-(3-azanylprop-1-ynyl)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
UFZ
UFZ
表記:(phenylmethyl)azanium
組成式:C7 H10 N
SMILES:[NH3+]Cc1ccccc1
InChi:InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1
定義日:2016-12-21
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(phenylmethyl)azanium
9LH
9LH
表記:Tunicamycin
組成式:C38 H62 N4 O16
SMILES:CC(C)CCCCCCCCCC=CC(=O)N[CH]1[CH](O)[CH](O)[CH](C[CH](O)[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)O[CH]1O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4NC(C)=O
InChi:InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/b14-12+/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1
定義日:2017-06-01
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(~{E})-~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl]-4,5-bis(oxidanyl)oxan-3-yl]-13-methyl-tetradec-2-enamide
N7N
N7N
表記:(3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
組成式:C25 H30 N4 O6
SMILES:OC[CH](CC(O)=O)NC(=O)[CH]1CC[CH]2CCCC[CH](NC(=O)c3nccc4ccccc34)C(=O)N12
InChi:InChI=1S/C25H30N4O6/c30-14-16(13-21(31)32)27-23(33)20-10-9-17-6-2-4-8-19(25(35)29(17)20)28-24(34)22-18-7-3-1-5-15(18)11-12-26-22/h1,3,5,7,11-12,16-17,19-20,30H,2,4,6,8-10,13-14H2,(H,27,33)(H,28,34)(H,31,32)/t16-,17-,19-,20-/m0/s1
定義日:2017-01-09
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
9XE
9XE
表記:7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one
組成式:C23 H17 F3 N2 O3
SMILES:COc1ccc2c(NC(=C(C)C2=O)c3cncc(c3)c4ccc(OC(F)(F)F)cc4)c1
InChi:InChI=1S/C23H17F3N2O3/c1-13-21(28-20-10-18(30-2)7-8-19(20)22(13)29)16-9-15(11-27-12-16)14-3-5-17(6-4-14)31-23(24,25)26/h3-12H,1-2H3,(H,28,29)
定義日:2017-07-25
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one
A4B
A4B
表記:[3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine
組成式:C14 H14 Cl N O
SMILES:COc1ccccc1c2ccc(CN)cc2Cl
InChi:InChI=1S/C14H14ClNO/c1-17-14-5-3-2-4-12(14)11-7-6-10(9-16)8-13(11)15/h2-8H,9,16H2,1H3
定義日:2017-08-14
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:[3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine
A4N
A4N
表記:[3-chloranyl-4-(2-methylphenyl)phenyl]methanamine
組成式:C14 H14 Cl N
SMILES:Cc1ccccc1c2ccc(CN)cc2Cl
InChi:InChI=1S/C14H14ClN/c1-10-4-2-3-5-12(10)13-7-6-11(9-16)8-14(13)15/h2-8H,9,16H2,1H3
定義日:2017-08-16
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:[3-chloranyl-4-(2-methylphenyl)phenyl]methanamine
A4Q
A4Q
表記:[3-chloranyl-4-(2-ethylphenyl)phenyl]methanamine
組成式:C15 H16 Cl N
SMILES:CCc1ccccc1c2ccc(CN)cc2Cl
InChi:InChI=1S/C15H16ClN/c1-2-12-5-3-4-6-13(12)14-8-7-11(10-17)9-15(14)16/h3-9H,2,10,17H2,1H3
定義日:2017-08-16
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:[3-chloranyl-4-(2-ethylphenyl)phenyl]methanamine
A4T
A4T
表記:[3-chloranyl-4-(2-fluorophenyl)phenyl]methanamine
組成式:C13 H11 Cl F N
SMILES:NCc1ccc(c(Cl)c1)c2ccccc2F
InChi:InChI=1S/C13H11ClFN/c14-12-7-9(8-16)5-6-10(12)11-3-1-2-4-13(11)15/h1-7H,8,16H2
定義日:2017-08-16
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:[3-chloranyl-4-(2-fluorophenyl)phenyl]methanamine
OL3
OL3
表記:N-biotin-C-Co4(mu3-O)4(OAc)(Py)4(H2O)3-beta-alanine
組成式:C35 H45 Co4 N7 O13 S
SMILES:O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)O[Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8.c9ccncc9
InChi:InChI=1S/C13H21N3O4S.4C5H5N.C2H4O2.4Co.3H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
定義日:2017-09-20
最終更新日:2018-02-23
公開日:2018-02-28
OL4
OL4
表記:N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine
組成式:C28 H36 Co4 N6 O12 S
SMILES:O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7
InChi:InChI=1S/C13H21N3O4S.3C5H5N.4Co.4H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
定義日:2017-09-21
最終更新日:2018-02-23
公開日:2018-02-28
OL5
OL5
表記:N-biotin-C-Co4(mu3-O)4(OAc)(Py)3(H2O)3-beta-alanine
組成式:C30 H40 Co4 N6 O13 S
SMILES:O.O.O.CC1O[Co]2O[Co](O1)O[Co]3OC(CCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)O[Co](O2)O3.c6ccncc6.c7ccncc7.c8ccncc8
InChi:InChI=1S/C13H21N3O4S.3C5H5N.C2H4O2.4Co.3H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
定義日:2017-09-20
最終更新日:2018-02-23
公開日:2018-02-28
OLS
OLS
表記:N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine
組成式:C33 H41 Co4 N7 O12 S
SMILES:O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7.c8ccncc8
InChi:InChI=1S/C13H21N3O4S.4C5H5N.4Co.4H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12
定義日:2017-09-20
最終更新日:2018-02-23
公開日:2018-02-28
A8Q
A8Q
表記:[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
組成式:C16 H19 Cl N
SMILES:CC(C)c1ccccc1c2ccc(C[NH3+])cc2Cl
InChi:InChI=1S/C16H18ClN/c1-11(2)13-5-3-4-6-14(13)15-8-7-12(10-18)9-16(15)17/h3-9,11H,10,18H2,1-2H3/p+1
定義日:2017-08-17
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:[3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
A9K
A9K
表記:2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol
組成式:C13 H12 Cl N O
SMILES:NCc1ccc(c(Cl)c1)c2ccccc2O
InChi:InChI=1S/C13H12ClNO/c14-12-7-9(8-15)5-6-10(12)11-3-1-2-4-13(11)16/h1-7,16H,8,15H2
定義日:2017-08-18
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol
B5E
B5E
表記:2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]methyl]ethanamine
組成式:C25 H24 F3 N3
SMILES:CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2C(F)(F)F
InChi:InChI=1S/C25H24F3N3/c1-2-18-7-3-4-8-19(18)20-12-11-17(15-21(20)25(26,27)28)16-29-14-13-24-30-22-9-5-6-10-23(22)31-24/h3-12,15,29H,2,13-14,16H2,1H3,(H,30,31)
定義日:2017-09-15
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]methyl]ethanamine
B5W
B5W
表記:(3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium
組成式:C22 H23 Cl N
SMILES:Clc1cc(C[NH2+]CCCc2ccccc2)ccc1c3ccccc3
InChi:InChI=1S/C22H22ClN/c23-22-16-19(13-14-21(22)20-11-5-2-6-12-20)17-24-15-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-14,16,24H,7,10,15,17H2/p+1
定義日:2017-09-19
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium
CGW
CGW
表記:(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid
組成式:C9 H11 N3 O4 S
SMILES:N[CH](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
InChi:InChI=1S/C9H11N3O4S/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h5H,1-3,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1
定義日:2017-11-27
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid
CJW
CJW
表記:6-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]naphthalene-2-carboxylic acid
組成式:C19 H19 N3 O7
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]nc(n2)c3ccc4cc(ccc4c3)C(O)=O
InChi:InChI=1S/C19H19N3O7/c23-7-12-13(24)14(25)15(26)16(29-12)18-20-17(21-22-18)10-3-1-9-6-11(19(27)28)4-2-8(9)5-10/h1-6,12-16,23-26H,7H2,(H,27,28)(H,20,21,22)/t12-,13-,14+,15-,16-/m1/s1
定義日:2017-11-28
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:6-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]naphthalene-2-carboxylic acid
CKQ
CKQ
表記:4-[4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]phenyl]benzoic acid
組成式:C21 H21 N3 O7
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)c4ccc(cc4)C(O)=O
InChi:InChI=1S/C21H21N3O7/c25-9-14-15(26)16(27)17(28)18(31-14)20-22-19(23-24-20)12-5-1-10(2-6-12)11-3-7-13(8-4-11)21(29)30/h1-8,14-18,25-28H,9H2,(H,29,30)(H,22,23,24)/t14-,15-,16+,17-,18-/m1/s1
定義日:2017-11-28
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:4-[4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]phenyl]benzoic acid
CKW
CKW
表記:(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-phenylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
組成式:C20 H21 N3 O5
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)c4ccccc4
InChi:InChI=1S/C20H21N3O5/c24-10-14-15(25)16(26)17(27)18(28-14)20-21-19(22-23-20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-18,24-27H,10H2,(H,21,22,23)/t14-,15-,16+,17-,18-/m1/s1
定義日:2017-11-28
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-phenylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
CKZ
CKZ
表記:(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(9~{H}-fluoren-2-yl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
組成式:C21 H21 N3 O5
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc4c(Cc5ccccc45)c3
InChi:InChI=1S/C21H21N3O5/c25-9-15-16(26)17(27)18(28)19(29-15)21-22-20(23-24-21)11-5-6-14-12(8-11)7-10-3-1-2-4-13(10)14/h1-6,8,15-19,25-28H,7,9H2,(H,22,23,24)/t15-,16-,17+,18-,19-/m1/s1
定義日:2017-11-28
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(9~{H}-fluoren-2-yl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
BJK
BJK
表記:(4-methoxy-3-oxidanyl-phenyl)methylazanium
組成式:C8 H12 N O2
SMILES:COc1ccc(C[NH3+])cc1O
InChi:InChI=1S/C8H11NO2/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,10H,5,9H2,1H3/p+1
定義日:2017-10-06
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(4-methoxy-3-oxidanyl-phenyl)methylazanium

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