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BWJ
BWJ
表記:{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
組成式:C7 H9 Cl2 N O6 P2
SMILES:c1c(Cl)cc(NC(P(O)(O)=O)P(O)(=O)O)cc1Cl
InChi:InChI=1S/C7H9Cl2NO6P2/c8-4-1-5(9)3-6(2-4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)
定義日:2017-08-30
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
C8A
C8A
表記:{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)
組成式:C14 H17 N O6 P2
SMILES:c2(Cc1ccccc1)ccc(NC(P(O)(O)=O)P(O)(=O)O)cc2
InChi:InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)
定義日:2017-09-18
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:{[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)
MK9
MK9
表記:N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide
組成式:C32 H39 Cl2 N7 O4
SMILES:Clc1c(c(c(cc1OC)OC)Cl)N2C(N(c3c(C2)cnc(NCCCCN(CC)CC)n3)Cc4cc(ccc4)NC(C=C)=O)=O
InChi:InChI=1S/C32H39Cl2N7O4/c1-6-26(42)37-23-13-11-12-21(16-23)19-41-30-22(18-36-31(38-30)35-14-9-10-15-39(7-2)8-3)20-40(32(41)43)29-27(33)24(44-4)17-25(45-5)28(29)34/h6,11-13,16-18H,1,7-10,14-15,19-20H2,2-5H3,(H,37,42)(H,35,36,38)
定義日:2017-02-15
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide
D8Z
D8Z
表記:Artemether
組成式:C16 H26 O5
SMILES:CO[CH]1O[CH]2O[C]3(C)CC[CH]4[CH](C)CC[CH]([CH]1C)[C]24OO3
InChi:InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1
定義日:2018-01-10
最終更新日:2019-01-11
公開日:2019-01-16
D95
D95
表記:Artesunate
組成式:C19 H28 O8
SMILES:C[CH]1CC[CH]2[CH](C)[CH](O[CH]3O[C]4(C)CC[CH]1[C]23OO4)OC(=O)CCC(O)=O
InChi:InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1
定義日:2018-01-10
最終更新日:2019-01-11
公開日:2019-01-16
EGP
EGP
表記:N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea
組成式:C31 H39 N7 O2 S
SMILES:n2(cc(CN1CCN(C)CC1)c3ccc(cc23)NC(NCCc4cnc5ccccc45)=S)CC(=O)N6CCOCC6
InChi:InChI=1S/C31H39N7O2S/c1-35-10-12-36(13-11-35)20-24-21-38(22-30(39)37-14-16-40-17-15-37)29-18-25(6-7-27(24)29)34-31(41)32-9-8-23-19-33-28-5-3-2-4-26(23)28/h2-7,18-19,21,33H,8-17,20,22H2,1H3,(H2,32,34,41)
定義日:2018-01-10
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea
EH1
EH1
表記:4-cyclohexylbenzoic acid
組成式:C13 H16 O2
SMILES:C1(CCCCC1)c2ccc(C(=O)O)cc2
InChi:InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)
定義日:2018-01-10
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:4-cyclohexylbenzoic acid
EHY
EHY
表記:N-(2-phenylethyl)-N'-pyridin-3-ylthiourea
組成式:C14 H15 N3 S
SMILES:c1ccc(cc1)CCNC(Nc2cccnc2)=S
InChi:InChI=1S/C14H15N3S/c18-14(17-13-7-4-9-15-11-13)16-10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2,(H2,16,17,18)
定義日:2018-01-11
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:N-(2-phenylethyl)-N'-pyridin-3-ylthiourea
EJD
EJD
表記:4-(thiophen-3-yl)benzoic acid
組成式:C11 H8 O2 S
SMILES:c1(ccsc1)c2ccc(C(O)=O)cc2
InChi:InChI=1S/C11H8O2S/c12-11(13)9-3-1-8(2-4-9)10-5-6-14-7-10/h1-7H,(H,12,13)
定義日:2018-01-13
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:4-(thiophen-3-yl)benzoic acid
EKA
EKA
表記:[cyclohexyl(hydroxy)amino](oxo)acetic acid
組成式:C8 H13 N O4
SMILES:C(C(N(C1CCCCC1)O)=O)(O)=O
InChi:InChI=1S/C8H13NO4/c10-7(8(11)12)9(13)6-4-2-1-3-5-6/h6,13H,1-5H2,(H,11,12)
定義日:2018-01-16
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:[cyclohexyl(hydroxy)amino](oxo)acetic acid
EKD
EKD
表記:(cyclohexylamino)(oxo)acetic acid
組成式:C8 H13 N O3
SMILES:C(C(NC1CCCCC1)=O)(O)=O
InChi:InChI=1S/C8H13NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)(H,11,12)
定義日:2018-01-16
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:(cyclohexylamino)(oxo)acetic acid
EKV
EKV
表記:N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine
組成式:C28 H37 N O2 Si
SMILES:CC(C#CC#CCN(Cc1cc(ccc1)OC[Si](c2ccccc2C)(C)C)CC)(OC)C
InChi:InChI=1S/C28H37NO2Si/c1-8-29(20-13-9-12-19-28(3,4)30-5)22-25-16-14-17-26(21-25)31-23-32(6,7)27-18-11-10-15-24(27)2/h10-11,14-18,21H,8,20,22-23H2,1-7H3
定義日:2018-01-19
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine
EMV
EMV
表記:(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
組成式:C27 H31 N O S2
SMILES:c2c(c1cscc1)csc2COc3cccc(c3)CN(CC=CC#CC(C)(C)C)CC
InChi:InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+
定義日:2018-01-22
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
F0A
F0A
表記:3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
組成式:C27 H33 N O4
SMILES:O=C(N)c1cc(ccc1)CC4C(O)C3(CCC5c2cc(c(cc2CCC5C3C4)O)OC)C
InChi:InChI=1S/C27H33NO4/c1-27-9-8-19-20(7-6-16-13-23(29)24(32-2)14-21(16)19)22(27)12-18(25(27)30)11-15-4-3-5-17(10-15)26(28)31/h3-5,10,13-14,18-20,22,25,29-30H,6-9,11-12H2,1-2H3,(H2,28,31)/t18-,19-,20+,22-,25-,27-/m0/s1
定義日:2018-02-22
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
F0J
F0J
表記:2,4-dimethoxyphenol
組成式:C8 H10 O3
SMILES:COc1ccc(c(OC)c1)O
InChi:InChI=1S/C8H10O3/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5,9H,1-2H3
定義日:2018-02-22
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:2,4-dimethoxyphenol
F0Z
F0Z
表記:2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol
組成式:C10 H12 N2 S
SMILES:Sc1ccccc1C2=NCCCN2
InChi:InChI=1S/C10H12N2S/c13-9-5-2-1-4-8(9)10-11-6-3-7-12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)
定義日:2018-05-16
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol
PQD
PQD
表記:7-[(3-aminophenyl)methyl]-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
組成式:C17 H16 N6
SMILES:c1c(N)cccc1Cn4c3ccc2nc(N)nc(c2c3cc4)N
InChi:InChI=1S/C17H16N6/c18-11-3-1-2-10(8-11)9-23-7-6-12-14(23)5-4-13-15(12)16(19)22-17(20)21-13/h1-8H,9,18H2,(H4,19,20,21,22)
定義日:2018-03-16
最終更新日:2019-01-04
公開日:2019-01-09
識別子（ID）:7-[(3-aminophenyl)methyl]-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
GUE
GUE
表記:5,10-Methenyltetrahydrofolate
組成式:C20 H22 N7 O6
SMILES:NC1=NC(=O)C2=C(NC[CH]3CN(C=[N+]23)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)N1
InChi:InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12-,13+/m1/s1
定義日:2018-10-09
最終更新日:2019-01-04
公開日:2019-01-09
識別子（ID）:(2~{S})-2-[[4-[(6~{a}~{R})-3-azanyl-1-oxidanylidene-5,6,6~{a},7-tetrahydro-4~{H}-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl]carbonylamino]pentanedioic acid
H3E
H3E
表記:5-(1-methylpyrazol-4-yl)-3-[1-(phenylmethyl)pyrazol-4-yl]furo[3,2-b]pyridine
組成式:C21 H17 N5 O
SMILES:Cn1cc(cn1)c2ccc3occ(c4cnn(Cc5ccccc5)c4)c3n2
InChi:InChI=1S/C21H17N5O/c1-25-12-17(10-22-25)19-7-8-20-21(24-19)18(14-27-20)16-9-23-26(13-16)11-15-5-3-2-4-6-15/h2-10,12-14H,11H2,1H3
定義日:2018-11-14
最終更新日:2019-01-04
公開日:2019-01-09
識別子（ID）:5-(1-methylpyrazol-4-yl)-3-[1-(phenylmethyl)pyrazol-4-yl]furo[3,2-b]pyridine
H3H
H3H
表記:5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine
組成式:C20 H19 N3 O2
SMILES:CC(C)Oc1cccc(c1)c2coc3ccc(nc23)c4cnn(C)c4
InChi:InChI=1S/C20H19N3O2/c1-13(2)25-16-6-4-5-14(9-16)17-12-24-19-8-7-18(22-20(17)19)15-10-21-23(3)11-15/h4-13H,1-3H3
定義日:2018-11-14
最終更新日:2019-01-04
公開日:2019-01-09
識別子（ID）:5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine
H3Q
H3Q
表記:3-(3-cyclobutylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine
組成式:C21 H19 N3 O
SMILES:Cn1cc(cn1)c2ccc3occ(c4cccc(c4)C5CCC5)c3n2
InChi:InChI=1S/C21H19N3O/c1-24-12-17(11-22-24)19-8-9-20-21(23-19)18(13-25-20)16-7-3-6-15(10-16)14-4-2-5-14/h3,6-14H,2,4-5H2,1H3
定義日:2018-11-14
最終更新日:2019-01-04
公開日:2019-01-09
識別子（ID）:3-(3-cyclobutylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine
H98
H98
表記:~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide
組成式:C19 H24 N2 O4
SMILES:COc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c(NC=O)c2)cc1
InChi:InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1
定義日:2018-11-30
最終更新日:2019-01-04
公開日:2019-01-09
識別子（ID）:~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide
JTD
JTD
表記:N-[(2S,3S,4R)-1-{[4-O-(cyclopropylmethyl)-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
組成式:C54 H105 N O9
SMILES:C2(OC(CO)C(OCC1CC1)C(C2O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C54H105NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-49(58)55-46(50(59)47(57)38-36-34-32-30-28-16-14-12-10-8-6-4-2)44-63-54-52(61)51(60)53(48(42-56)64-54)62-43-45-40-41-45/h45-48,50-54,56-57,59-61H,3-44H2,1-2H3,(H,55,58)/t46-,47+,48+,50-,51+,52+,53-,54-/m0/s1
定義日:2018-09-21
最終更新日:2019-01-04
公開日:2019-01-09
識別子（ID）:N-[(2S,3S,4R)-1-{[4-O-(cyclopropylmethyl)-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
JTG
JTG
表記:N-[(2S,3S,4R)-3,4-dihydroxy-1-{[4-O-(prop-2-en-1-yl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
組成式:C53 H103 N O9
SMILES:C1(C(OC(C(C1O)OC[C@H]=C)CO)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)O
InChi:InChI=1S/C53H103NO9/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(57)54-45(44-62-53-51(60)50(59)52(61-42-6-3)47(43-55)63-53)49(58)46(56)40-38-36-34-32-30-18-16-14-12-10-8-5-2/h6,45-47,49-53,55-56,58-60H,3-5,7-44H2,1-2H3,(H,54,57)/t45-,46+,47+,49-,50+,51+,52-,53-/m0/s1
定義日:2018-09-21
最終更新日:2019-01-04
公開日:2019-01-09
識別子（ID）:N-[(2S,3S,4R)-3,4-dihydroxy-1-{[4-O-(prop-2-en-1-yl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
JTJ
JTJ
表記:N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[(4-methylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)octadecan-2-yl]hexacosanamide
組成式:C58 H107 N O9
SMILES:O(CC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C1C(C(C(C(O1)CO)OCc2ccc(cc2)C)O)O
InChi:InChI=1S/C58H107NO9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-53(62)59-50(54(63)51(61)39-37-35-33-31-29-17-15-13-11-9-7-5-2)47-67-58-56(65)55(64)57(52(45-60)68-58)66-46-49-43-41-48(3)42-44-49/h41-44,50-52,54-58,60-61,63-65H,4-40,45-47H2,1-3H3,(H,59,62)/t50-,51+,52+,54-,55+,56+,57-,58-/m0/s1
定義日:2018-09-21
最終更新日:2019-01-04
公開日:2019-01-09
識別子（ID）:N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[(4-methylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)octadecan-2-yl]hexacosanamide

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