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FDD
FDD
表記:FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX
組成式:C32 H32 Fe N4 O4
SMILES:O=C(O)CCC5=C(c4cc3C(=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Fe+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)C)C)C)C
InChi:InChI=1S/C32H34N4O4.Fe/c1-15-17(3)25-12-27-19(5)21(7-9-31(37)38)29(35-27)14-30-22(8-10-32(39)40)20(6)28(36-30)13-26-18(4)16(2)24(34-26)11-23(15)33-25
定義日:2005-09-26
最終更新日:2011-06-07
識別子（ID）:[3,3'-(3,7,8,12,13,17-hexamethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron(5+)
CUB
CUB
表記:CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER
組成式:C5 H9 Cu Mo N O2 S
SMILES:[Cu+]N(CCCC)C12O[Mo+4]2(=O)S1
InChi:InChI=1S/C5H9NOS.Cu.Mo.O/c1-2-3-4-6-5(7)8
定義日:2002-11-15
最終更新日:2011-06-07
識別子（ID）:mu-[(butylazanidyl-2kappaN)(oxido-1kappaO)(sulfido-1kappaS)methyl-1kappaC](oxo)molybdenumcopper(5+)
MNH
MNH
表記:MANGANESE PROTOPORPHYRIN IX
組成式:C34 H32 Mn N4 O4
SMILES:O=C(O)CCC=1c4[n+]3C(C=1C)=Cc8c(c(c7cc2C(=C(C6=[n+]2[Mn+2]3(n5c(c4)C(=C(C5=C6)C)CCC(=O)O)n78)C)/C=C)C)/C=C
InChi:InChI=1S/C34H34N4O4.Mn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
定義日:2005-09-27
最終更新日:2011-06-07
識別子（ID）:[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]manganese(4+)
MNR
MNR
表記:PROTOPORPHYRIN IX CONTAINING MN
組成式:C34 H32 Mn N4 O4
SMILES:O=C(O)CCC5=C(c4cc3C(/C=C)=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Mn+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)/C=C)C)C
InChi:InChI=1S/C34H34N4O4.Mn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
定義日:2006-01-18
最終更新日:2011-06-07
識別子（ID）:[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]manganese(5+)
DEU
DEU
表記:CO(III)-(DEUTEROPORPHYRIN IX)
組成式:C30 H28 Co N4 O4
SMILES:O=C(O)CCC1=C(c4[n+]3C1=Cc8c(c(c7cc2C(=CC6=[n+]2[Co+3]3(n5c(c4)C=C(C5=C6)C)n78)C)C)CCC(=O)O)C
InChi:InChI=1S/C30H30N4O4.Co/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20
定義日:2002-02-26
最終更新日:2011-06-07
識別子（ID）:[3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]cobalt(5+)
XJG
XJG
表記:1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE
組成式:C19 H21 N O3
SMILES:O=C(c1cc(c(OC)cc1O)C(C)C)N3Cc2ccccc2C3
InChi:InChI=1S/C19H21NO3/c1-12(2)15-8-16(17(21)9-18(15)23-3)19(22)20-10-13-6-4-5-7-14(13)11-20/h4-9,12,21H,10-11H2,1-3H3
定義日:2010-07-06
最終更新日:2011-06-04
識別子（ID）:2-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-5-methoxy-4-(1-methylethyl)phenol
Z00
Z00
表記:4-[2-[[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]AMINO]ETHYL]-N-(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)BENZENESULFONAMIDE
組成式:C19 H19 Cl F3 N5 O2 S2
SMILES:CC(C)c1sc(N[S](=O)(=O)c2ccc(CCNc3ncc(cc3Cl)C(F)(F)F)cc2)nn1
InChi:InChI=1S/C19H19ClF3N5O2S2/c1-11(2)17-26-27-18(31-17)28-32(29,30)14-5-3-12(4-6-14)7-8-24-16-15(20)9-13(10-25-16)19(21,22)23/h3-6,9-11H,7-8H2,1-2H3,(H,24,25)(H,27,28)
定義日:2010-11-19
最終更新日:2011-06-04
識別子（ID）:4-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
XK2
XK2
表記:[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROXY-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-ONE
組成式:C41 H38 N2 O3
SMILES:O=C1N(C(C(O)C(O)C(N1Cc3cc2ccccc2cc3)Cc4ccccc4)Cc5ccccc5)Cc7cc6ccccc6cc7
InChi:InChI=1S/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
ZNP
ZNP
表記:(2R)-2-benzyl-3-nitropropanamide
組成式:C10 H12 N2 O3
SMILES:[O-][N+](=O)CC(C(=O)N)Cc1ccccc1
InChi:InChI=1S/C10H12N2O3/c11-10(13)9(7-12(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,11,13)/t9-/m1/s1
定義日:2009-01-06
最終更新日:2011-06-04
識別子（ID）:(2R)-2-benzyl-3-nitropropanamide
Y11
Y11
表記:N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
組成式:C21 H35 N5 O3
SMILES:O=C(NC(C(=O)NC1(C#N)CCN(C)CC1)CC2CCCCC2)N3CCOCC3
InChi:InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1
定義日:2007-09-24
最終更新日:2011-06-04
識別子（ID）:N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
HA0
HA0
表記:HETEROARYLALANINE 5-PHENYL OXAZOLE
組成式:C24 H30 N2 O6
SMILES:O=C(O)C(CCC)CC3(C(=O)NC(C(=O)O)Cc1ncc(o1)c2ccccc2)CCCC3
InChi:InChI=1S/C24H30N2O6/c1-2-8-17(21(27)28)14-24(11-6-7-12-24)23(31)26-18(22(29)30)13-20-25-15-19(32-20)16-9-4-3-5-10-16/h3-5,9-10,15,17-18H,2,6-8,11-14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t17-,18-/m1/s1
定義日:2011-03-03
最終更新日:2011-06-04
識別子（ID）:(2R)-2-[(1-{[(1R)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl}cyclopentyl)methyl]pentanoic acid
Y14
Y14
表記:N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
組成式:C26 H37 N5 O3
SMILES:O=C(NC(C(=O)NC2(C#N)CCN(Cc1ccccc1)C2)CC3CCCCC3)N4CCOCC4
InChi:InChI=1S/C26H37N5O3/c27-19-26(11-12-30(20-26)18-22-9-5-2-6-10-22)29-24(32)23(17-21-7-3-1-4-8-21)28-25(33)31-13-15-34-16-14-31/h2,5-6,9-10,21,23H,1,3-4,7-8,11-18,20H2,(H,28,33)(H,29,32)/t23-,26+/m0/s1
定義日:2007-09-24
最終更新日:2011-06-04
識別子（ID）:N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
Y15
Y15
表記:N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
組成式:C25 H36 N4 O4
SMILES:O=C(NC(C(=O)NC(C#N)(C)COCc1ccccc1)CC2CCCCC2)N3CCOCC3
InChi:InChI=1S/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/t22-,25+/m0/s1
定義日:2007-09-24
最終更新日:2011-06-04
識別子（ID）:N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
Y19
Y19
表記:1-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-tetrahydropyrimidin-4-yl]amino}-D-ribitol
組成式:C12 H20 N4 O7
SMILES:O=C1NC(=O)N=C(NCC(O)C(O)C(O)CO)C1NC(=O)CC
InChi:InChI=1S/C12H20N4O7/c1-2-7(20)14-8-10(15-12(23)16-11(8)22)13-3-5(18)9(21)6(19)4-17/h5-6,8-9,17-19,21H,2-4H2,1H3,(H,14,20)(H2,13,15,16,22,23)/t5-,6+,8-,9-/m0/s1
定義日:2007-11-27
最終更新日:2011-06-04
識別子（ID）:1-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-tetrahydropyrimidin-4-yl]amino}-D-ribitol
XL3
XL3
表記:propane-1-thiol
組成式:C3 H8 S
SMILES:SCCC
InChi:InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
定義日:2007-12-20
最終更新日:2011-06-04
識別子（ID）:propane-1-thiol
HAM
HAM
表記:HISTIDYL-ADENOSINE MONOPHOSPHATE
組成式:C16 H21 N8 O8 P
SMILES:[O-]P(=O)(OC(=O)C([NH3+])Cc1ncnc1)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:InChI=1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(27)32-33(28,29)30-3-9-11(25)12(26)15(31-9)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25-26H,1,3,17H2,(H,19,20)(H,28,29)(H2,18,21,22)/t8-,9+,11+,12+,15+/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:5'-O-({[(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoyl]oxy}phosphinato)adenosine
XM1
XM1
表記:(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
組成式:C20 H23 Cl N6 O
SMILES:O=C(N3CCN(c1ncnc2c1ccn2)CC3)C(Cc4ccc(Cl)cc4)CN
InChi:InChI=1S/C20H23ClN6O/c21-16-3-1-14(2-4-16)11-15(12-22)20(28)27-9-7-26(8-10-27)19-17-5-6-23-18(17)24-13-25-19/h1-6,13,15H,7-12,22H2,(H,23,24,25)/t15-/m0/s1
定義日:2010-08-10
最終更新日:2011-06-04
識別子（ID）:(2S)-3-amino-2-(4-chlorobenzyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
ZPG
ZPG
表記:(2S,5R,8R,11S,14S,17S,21R)-5,8,11,14,17-PENTAMETHYL-4,7,10,13,16,19-HEXAOXADOCOSANE-2,21-DIOL
組成式:C21 H44 O8
SMILES:O(CC(O)C)C(COC(C)COC(C)COC(C)COC(C)COCC(O)C)C
InChi:InChI=1S/C21H44O8/c1-15(22)8-24-10-17(3)26-12-19(5)28-14-21(7)29-13-20(6)27-11-18(4)25-9-16(2)23/h15-23H,8-14H2,1-7H3/t15-,16+,17+,18-,19+,20-,21+/m1/s1
定義日:2006-06-05
最終更新日:2011-06-04
識別子（ID）:(2S,5R,8R,11S,14S,17S,21R)-5,8,11,14,17-pentamethyl-4,7,10,13,16,19-hexaoxadocosane-2,21-diol
VB1
VB1
表記:N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine
組成式:C13 H23 N3 O6 S
SMILES:O=C(NC(C(=O)O)CC)C(NC(=O)CCCC(C(=O)O)N)CS
InChi:InChI=1S/C13H23N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h7-9,23H,2-6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1
定義日:2007-09-14
最終更新日:2011-06-04
識別子（ID）:N~6~-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine
ZPQ
ZPQ
表記:N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE
組成式:C30 H54 N6 O8 S
SMILES:O=C(OCn1nc(cc1C)C)NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NC(C(=O)NCC(C)C)C(C)C)C)CS(=O)(=O)C
InChi:InChI=1S/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
定義日:2006-03-06
最終更新日:2011-06-04
識別子（ID）:N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]carbonyl}-3-(methylsulfonyl)-L-alanyl]amino}-4-hydroxy-2,7-dimethyloctanoyl]-N-(2-methylpropyl)-L-valinamide
WPF
WPF
表記:3-[(4S)-6-CHLORO-2-METHYL-4-(4-METHYLPHENYL)QUINAZOLIN-3(4H)-YL]-N,N-DIMETHYLPROPAN-1-AMINE
組成式:C21 H26 Cl N3
SMILES:Clc2ccc1N=C(N(C(c1c2)c3ccc(cc3)C)CCCN(C)C)C
InChi:InChI=1S/C21H26ClN3/c1-15-6-8-17(9-7-15)21-19-14-18(22)10-11-20(19)23-16(2)25(21)13-5-12-24(3)4/h6-11,14,21H,5,12-13H2,1-4H3/t21-/m0/s1
定義日:2009-08-06
最終更新日:2011-06-04
識別子（ID）:3-[(4S)-6-chloro-2-methyl-4-(4-methylphenyl)quinazolin-3(4H)-yl]-N,N-dimethylpropan-1-amine
HBQ
HBQ
表記:ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE
組成式:C14 H17 F N2 O3
SMILES:Fc1ccc2c(c1)N(C(=O)OC(C)C)C(C(=O)N2)CC
InChi:InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1
定義日:2007-02-01
最終更新日:2011-06-04
識別子（ID）:1-methylethyl (2S)-2-ethyl-7-fluoro-3-oxo-3,4-dihydroquinoxaline-1(2H)-carboxylate
S10
S10
表記:DIETHYL PROPANE-1,3-DIYLBISCARBAMATE
組成式:C9 H18 N2 O4
SMILES:O=C(OCC)NCCCNC(=O)OCC
InChi:InChI=1S/C9H18N2O4/c1-3-14-8(12)10-6-5-7-11-9(13)15-4-2/h3-7H2,1-2H3,(H,10,12)(H,11,13)
定義日:2005-10-26
最終更新日:2011-06-04
識別子（ID）:diethyl propane-1,3-diylbiscarbamate
S11
S11
表記:5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE
組成式:C20 H20 Cl2 N4 O2 S
SMILES:O=C(OCc2nc(c(Sc1cc(Cl)cc(Cl)c1)n2Cc3ccncc3)C(C)C)N
InChi:InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)
定義日:2000-03-29
最終更新日:2011-06-04
識別子（ID）:{5-[(3,5-dichlorophenyl)sulfanyl]-4-(1-methylethyl)-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl}methyl carbamate
S17
S17
表記:methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate
組成式:C18 H25 Br N2 O5
SMILES:Brc1ccc(cc1)CC(C(=O)OC)NC(=O)CCCCCCC(=O)NO
InChi:InChI=1S/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1
定義日:2007-09-24
最終更新日:2011-06-04
識別子（ID）:methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate

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件を2024-07-10に公開中

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