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73L
73L
表記:1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
組成式:C23 H28 N6 O4 S2
SMILES:Cn1cc(CN2C(=O)N(Cc3sc(C)nc3C)c4ccc(cc4C2=O)[S](O)(O)NC5(C)CC5)cn1
InChi:InChI=1S/C23H28N6O4S2/c1-14-20(34-15(2)25-14)13-28-19-6-5-17(35(32,33)26-23(3)7-8-23)9-18(19)21(30)29(22(28)31)12-16-10-24-27(4)11-16/h5-6,9-11,26,32-33H,7-8,12-13H2,1-4H3
定義日:2016-08-19
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione
L7M
L7M
表記:2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide
組成式:C35 H37 Cl N4 O5 S
SMILES:c2(c1c(ccc(OC)c1)n(c2C)C(c3ccc(cc3)Cl)=O)CC(NCCCCNS(c4cccc5c4cccc5N(C)C)(=O)=O)=O
InChi:InChI=1S/C35H37ClN4O5S/c1-23-29(30-21-26(45-4)17-18-32(30)40(23)35(42)24-13-15-25(36)16-14-24)22-34(41)37-19-5-6-20-38-46(43,44)33-12-8-9-27-28(33)10-7-11-31(27)39(2)3/h7-18,21,38H,5-6,19-20,22H2,1-4H3,(H,37,41)
定義日:2017-11-10
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide
7JB
7JB
表記:~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide
組成式:C18 H17 N O4 S
SMILES:CC(C)(C)N[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
InChi:InChI=1S/C18H17NO4S/c1-18(2,3)19-24(22,23)11-8-9-14-15(10-11)17(21)13-7-5-4-6-12(13)16(14)20/h4-10,19H,1-3H3
定義日:2016-11-02
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide
7JC
7JC
表記:1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
組成式:C18 H20 N4 O4 S2
SMILES:CN1C(=O)N(Cc2sc(C)nc2)C(=O)c3cc(ccc13)[S](=O)(=O)NC4(C)CC4
InChi:InChI=1S/C18H20N4O4S2/c1-11-19-9-12(27-11)10-22-16(23)14-8-13(4-5-15(14)21(3)17(22)24)28(25,26)20-18(2)6-7-18/h4-5,8-9,20H,6-7,10H2,1-3H3
定義日:2016-11-02
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
9X7
9X7
表記:ethyl 2-oxopropanoate
組成式:C5 H8 O3
SMILES:CCOC(=O)C(C)=O
InChi:InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
定義日:2017-06-21
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:ethyl 2-oxopropanoate
9Y0
9Y0
表記:(2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate
組成式:C39 H76 N O8 P
SMILES:NCCOP(=O)(O)OCC(COC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)OC(CCCCCCCCCCCCCCC)=O
InChi:InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
定義日:2018-08-29
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate
9YF
9YF
表記:(2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate
組成式:C44 H85 O13 P
SMILES:P(O)(OC1C(C(C(C(O)C1O)O)O)O)(OCC(COC(CCCCCCCC(C)CCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC)=O
InChi:InChI=1S/C44H85O13P/c1-4-6-8-10-12-13-14-15-16-17-19-23-28-32-38(46)56-36(34-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)33-54-37(45)31-27-24-20-22-26-30-35(3)29-25-21-18-11-9-7-5-2/h35-36,39-44,47-51H,4-34H2,1-3H3,(H,52,53)/t35-,36+,39-,40+,41+,42+,43-,44-/m0/s1
定義日:2018-08-30
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:(2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate
6JN
6JN
表記:3-oxopentanedioic acid
組成式:C5 H6 O5
SMILES:C(C(=O)O)C(CC(O)=O)=O
InChi:InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)
定義日:2016-04-15
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:3-oxopentanedioic acid
RM0
RM0
表記:2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol
組成式:C15 H23 N3 O3
SMILES:ON=Cc1nc(CCCCCN2CCOCC2)ccc1O
InChi:InChI=1S/C15H23N3O3/c19-15-6-5-13(17-14(15)12-16-20)4-2-1-3-7-18-8-10-21-11-9-18/h5-6,12,19-20H,1-4,7-11H2/b16-12+
定義日:2017-10-30
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol
DXS
DXS
表記:2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide
組成式:C33 H33 Cl N4 O5 S
SMILES:c2(c1c(ccc(OC)c1)n(c2C)C(c3ccc(cc3)Cl)=O)CC(NCCNS(c5c4cccc(c4ccc5)N(C)C)(=O)=O)=O
InChi:InChI=1S/C33H33ClN4O5S/c1-21-27(28-19-24(43-4)15-16-30(28)38(21)33(40)22-11-13-23(34)14-12-22)20-32(39)35-17-18-36-44(41,42)31-10-6-7-25-26(31)8-5-9-29(25)37(2)3/h5-16,19,36H,17-18,20H2,1-4H3,(H,35,39)
定義日:2017-11-10
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide
DY1
DY1
表記:[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
組成式:C24 H23 F4 N O4 S
SMILES:c4c(S(C)(=O)=O)c2c(c1c(C(CC(O)=O)CCC1)n2C(C)c3ccc(cc3)C(F)(F)F)cc4F
InChi:InChI=1S/C24H23F4NO4S/c1-13(14-6-8-16(9-7-14)24(26,27)28)29-22-15(10-21(30)31)4-3-5-18(22)19-11-17(25)12-20(23(19)29)34(2,32)33/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,30,31)/t13-,15+/m1/s1
定義日:2017-11-13
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
FFK
FFK
表記:[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] hydrogen phosphate
組成式:C28 H49 N O12 P2
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
InChi:InChI=1S/C28H49NO12P2/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-38-42(34,35)41-43(36,37)40-28-25(29-23(6)31)27(33)26(32)24(18-30)39-28/h10,12,14,16,24-28,30,32-33H,7-9,11,13,15,17-18H2,1-6H3,(H,29,31)(H,34,35)(H,36,37)/b20-12-,21-14-,22-16-/t24-,25-,26-,27-,28-/m1/s1
定義日:2018-06-27
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] hydrogen phosphate
FUQ
FUQ
表記:Mo5 Cluster
組成式:H20 Mo5 O25
SMILES:O[Mo]1(O)(O)(O)O[Mo](O)(O)(O)(O)O[Mo](O)(O)(O)(O)O[Mo](O)(O)(O)(O)O[Mo](O)(O)(O)(O)O1
InChi:InChI=1S/5Mo.20H2O.5O/h
定義日:2018-07-30
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:2,2,2,2,4,4,4,4,6,6,6,6,8,8,8,8,10,10,10,10-icosakis(oxidanyl)-1,3,5,7,9-pentaoxa-2$l^{6},4$l^{6},6$l^{6},8$l^{6},10$l^{6}-pentamolybdacyclodecane
G4A
G4A
表記:2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium
組成式:C19 H19 N2 O4 S2
SMILES:c4c3c(OC(=C/c2sc1ccccc1[n+]2CCCS(O)(=O)=O)N3C)ccc4
InChi:InChI=1S/C19H18N2O4S2/c1-20-14-7-2-4-9-16(14)25-18(20)13-19-21(11-6-12-27(22,23)24)15-8-3-5-10-17(15)26-19/h2-5,7-10,13H,6,11-12H2,1H3/p+1
定義日:2018-05-04
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium
G9V
G9V
表記:6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
組成式:C24 H25 N5 O3
SMILES:c3c(cc(C1=CN(CC[C@H]=C)C(c2nccc12)=O)c4c3n(C)cn4)C(N5CCOCC5)=O
InChi:InChI=1S/C24H25N5O3/c1-3-4-7-29-14-19(17-5-6-25-22(17)24(29)31)18-12-16(13-20-21(18)26-15-27(20)2)23(30)28-8-10-32-11-9-28/h3,5-6,12-15,25H,1,4,7-11H2,2H3
定義日:2018-05-17
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
GUH
GUH
表記:Mo6 cluster
組成式:H20 Mo6 O26
SMILES:O[Mo]1(O)(O)(O)[O+]2[Mo](O)(O)(O)(O)[O+]3[Mo]4(O)(O)(O)O[Mo]5(O)(O)(O)(O)[O+]6[Mo](O)(O)(O)(O)[O+]1[Mo]236(O)[O+]45
InChi:InChI=1S/6Mo.20H2O.6O/h
定義日:2018-10-24
最終更新日:2018-11-09
公開日:2018-11-14
GV2
GV2
表記:3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide
組成式:C28 H26 N6 O2
SMILES:Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)NC5CCOCC5)cc6nccnc36
InChi:InChI=1S/C28H26N6O2/c1-34-11-5-18-2-3-19(14-26(18)34)23-15-21(16-24-27(23)31-10-9-30-24)32-25-17-29-8-4-22(25)28(35)33-20-6-12-36-13-7-20/h2-5,8-11,14-17,20,32H,6-7,12-13H2,1H3,(H,33,35)
定義日:2018-10-11
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide
GV5
GV5
表記:8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
組成式:C22 H21 N5 O2 S
SMILES:CN(C)c1cccc(c1)c2cc(Nc3cnccc3[S](C)(=O)=O)cc4nccnc24
InChi:InChI=1S/C22H21N5O2S/c1-27(2)17-6-4-5-15(11-17)18-12-16(13-19-22(18)25-10-9-24-19)26-20-14-23-8-7-21(20)30(3,28)29/h4-14,26H,1-3H3
定義日:2018-10-11
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
GV8
GV8
表記:8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
組成式:C23 H18 N4 O3 S
SMILES:Cc1coc2ccc(cc12)c3cc(Nc4cnccc4[S](C)(=O)=O)cc5nccnc35
InChi:InChI=1S/C23H18N4O3S/c1-14-13-30-21-4-3-15(9-17(14)21)18-10-16(11-19-23(18)26-8-7-25-19)27-20-12-24-6-5-22(20)31(2,28)29/h3-13,27H,1-2H3
定義日:2018-10-11
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
GWN
GWN
表記:Mo8 cluster
組成式:H15 Mo8 O28
SMILES:O[Mo]12(O)(O)O[Mo]34(O)(O)O[Mo]567(O)O[Mo]89(O)(O)O[Mo]%10(O)(O)(O)[O+]8[Mo]%11%12(O)(O[Mo]%13(O)(O)([O+]1[Mo](O)(O5)([O+]23)([O+]46)[O+]%11%13)[O+]%10%12)[O+]79
InChi:InChI=1S/8Mo.15H2O.13O/h
定義日:2018-10-24
最終更新日:2018-11-09
公開日:2018-11-14
GWW
GWW
表記:pentakis(oxidanyl)molybdenum
組成式:H5 Mo O5
SMILES:O[Mo](O)(O)(O)O
InChi:InChI=1S/Mo.5H2O/h
定義日:2018-10-24
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:pentakis(oxidanyl)molybdenum
GX2
GX2
表記:Mo14O47 cluster
組成式:H17 Mo14 O47
SMILES:O[Mo]12O[Mo]345O[Mo]6(O)(O)(O3)O[Mo]78(O1)O[Mo]9(O)(O)(O7)O[Mo]%10%11(O2)O[Mo](O)(O)(O4)(O%10)O[Mo]%12%13%14(O)O[Mo]%15(O)O[Mo]%16(O)(O6)(O[Mo](O)(O)(O5)(O%12)O%13)O[Mo](O)(O)(O8)(O%16)O[Mo]%17(O)(O%15)(O9)O[Mo](O)(O)(O%11)(O%14)O%17
InChi:InChI=1S/14Mo.17H2O.30O/h
定義日:2018-10-26
最終更新日:2018-11-09
公開日:2018-11-14
HQJ
HQJ
表記:4-(3-chlorophenyl)-1H-imidazole
組成式:C9 H7 Cl N2
SMILES:c1(cccc(c1)c2cncn2)Cl
InChi:InChI=1S/C9H7ClN2/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
定義日:2018-07-17
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:4-(3-chlorophenyl)-1H-imidazole
HQM
HQM
表記:(1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
組成式:C28 H37 N3 O3
SMILES:CC(C)CN(C1CCCCC1)c3c(cc(C2C(C2)C(O)=O)cc3)NC(=O)Nc4ccc(cc4)C
InChi:InChI=1S/C28H37N3O3/c1-18(2)17-31(22-7-5-4-6-8-22)26-14-11-20(23-16-24(23)27(32)33)15-25(26)30-28(34)29-21-12-9-19(3)10-13-21/h9-15,18,22-24H,4-8,16-17H2,1-3H3,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1
定義日:2018-07-17
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:(1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
HQS
HQS
表記:N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide
組成式:C11 H12 Br F N6 O4 S2
SMILES:C(Sc2c(C(Nc1ccc(F)c(c1)Br)=NO)non2)CNS(N)(=O)=O
InChi:InChI=1S/C11H12BrFN6O4S2/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-23-18-9)24-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)
定義日:2018-07-17
最終更新日:2018-11-09
公開日:2018-11-14
識別子（ID）:N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide

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