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MMR
MMR
表記:methyl 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside
組成式:C12 H21 N O8
SMILES:O=C(O)C(OC1C(O)C(OC(OC)C1NC(=O)C)CO)C
InChi:InChI=1S/C12H21NO8/c1-5(11(17)18)20-10-8(13-6(2)15)12(19-3)21-7(4-14)9(10)16/h5,7-10,12,14,16H,4H2,1-3H3,(H,13,15)(H,17,18)/t5-,7-,8-,9-,10-,12-/m1/s1
別名:1-O-METHYL-N-ACETYL-MURAMIC ACID
定義日:2007-05-16
最終更新日:2011-12-12
識別子（ID）:methyl 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside
PPP
PPP
表記:3-PHENYL-1,2-PROPANDIOL
組成式:C9 H12 O2
SMILES:OC(Cc1ccccc1)CO
InChi:InChI=1S/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m0/s1
定義日:1999-07-08
最終更新日:2011-12-12
識別子（ID）:(2S)-3-phenylpropane-1,2-diol
PTC
PTC
表記:2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPANECARBOXYLIC ACID
組成式:C12 H14 N O7 P
SMILES:O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)O
InChi:InChI=1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1
定義日:2001-11-13
最終更新日:2011-12-12
識別子（ID）:(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropanecarboxylic acid
09O
09O
表記:1-(pyridin-3-yl)-1,4-diazepane
組成式:C10 H15 N3
SMILES:n1cc(ccc1)N2CCCNCC2
InChi:InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2
定義日:2011-11-07
最終更新日:2011-12-09
識別子（ID）:1-(pyridin-3-yl)-1,4-diazepane
09P
09P
表記:1-(5-ethoxypyridin-3-yl)-1,4-diazepane
組成式:C12 H19 N3 O
SMILES:O(c1cc(cnc1)N2CCCNCC2)CC
InChi:InChI=1S/C12H19N3O/c1-2-16-12-8-11(9-14-10-12)15-6-3-4-13-5-7-15/h8-10,13H,2-7H2,1H3
定義日:2011-11-07
最終更新日:2011-12-09
識別子（ID）:1-(5-ethoxypyridin-3-yl)-1,4-diazepane
09Q
09Q
表記:1-(5-phenylpyridin-3-yl)-1,4-diazepane
組成式:C16 H19 N3
SMILES:n2cc(cc(c1ccccc1)c2)N3CCCNCC3
InChi:InChI=1S/C16H19N3/c1-2-5-14(6-3-1)15-11-16(13-18-12-15)19-9-4-7-17-8-10-19/h1-3,5-6,11-13,17H,4,7-10H2
定義日:2011-11-07
最終更新日:2011-12-09
識別子（ID）:1-(5-phenylpyridin-3-yl)-1,4-diazepane
09R
09R
表記:1-(6-bromopyridin-3-yl)-1,4-diazepane
組成式:C10 H14 Br N3
SMILES:Brc1ncc(cc1)N2CCCNCC2
InChi:InChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2
定義日:2011-11-07
最終更新日:2011-12-09
識別子（ID）:1-(6-bromopyridin-3-yl)-1,4-diazepane
09S
09S
表記:1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane
組成式:C12 H18 Br N3 O
SMILES:Brc1ncc(cc1OCC)N2CCCNCC2
InChi:InChI=1S/C12H18BrN3O/c1-2-17-11-8-10(9-15-12(11)13)16-6-3-4-14-5-7-16/h8-9,14H,2-7H2,1H3
定義日:2011-11-07
最終更新日:2011-12-09
識別子（ID）:1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane
EFE
EFE
表記:ENANTIO-PYOCHELIN FE(III)
組成式:C14 H14 Fe N2 O3 S2
SMILES:O=C4O[Fe]35Oc1c(cccc1)C=2SCC([N+]=23)C6SCC4[N+]56C
InChi:InChI=1S/C14H16N2O3S2.Fe/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17
定義日:2011-02-16
最終更新日:2011-12-02
識別子（ID）:[(2S,3S,4S)-2-{(4S)-2-[2-(hydroxy-kappaO)phenyl]-4,5-dihydro-1,3-thiazol-4-yl-kappaN}-3-methyl-1,3-thiazolidine-4-carboxylato(2-)-kappa~2~N,O]iron(2+)
YIW
YIW
表記:1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
組成式:C30 H33 N7 O S
SMILES:O=C(Nc2cc(nn2c1ccccc1)C(C)(C)C)NCc5ccccc5Sc3cn4c(nnc4cc3)C(C)C
InChi:InChI=1S/C30H33N7OS/c1-20(2)28-34-33-26-16-15-23(19-36(26)28)39-24-14-10-9-11-21(24)18-31-29(38)32-27-17-25(30(3,4)5)35-37(27)22-12-7-6-8-13-22/h6-17,19-20H,18H2,1-5H3,(H2,31,32,38)
定義日:2011-05-17
最終更新日:2011-11-25
識別子（ID）:1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
M43
M43
表記:(17[2]S)-17[2]-methylthio-coenzyme F43
組成式:C43 H53 N6 Ni O13 S
SMILES:O=C(O)CC%10c1n6C(=C9C8=N7C(CC4=N3[Ni+]67n2c(c1)C(C5(CC(=O)NC25CC3C(CCC(=O)O)C4(C)CC(=O)N)C)CCC(=O)O)C(CC(=O)O)C8CC(SC)C9=O)C%10CCC(=O)O
InChi:InChI=1S/C43H54N6O13S.Ni/c1-41(16-30(44)50)22(5-8-33(54)55)27-15-43-42(2,17-31(51)49-43)23(6-9-34(56)57)26(48-43)13-24-19(11-35(58)59)18(4-7-32(52)53)38(46-24)37-39-21(10-28(63-3)40(37)62)20(12-36(60)61)25(47-39)14-29(41)45-27
定義日:2011-09-29
最終更新日:2011-11-25
識別子（ID）:{3,3',3''-[(1R,3S,4S,5S,8R,11S,13S,17S,18S,22S,23S,29S)-5-(2-amino-2-oxoethyl)-18,29-bis(carboxymethyl)-5,23-dimethyl-13-(methylsulfanyl)-14,25-dioxo-9,26,27,28,30-pentaazaheptacyclo[19.5.1.1~3,6~.1~8,11~.1~16,19~.0~1,23~.0~10,15~]triaconta-6(30),9,15,19,21(27)-pentaene-4,17,22-triyl-kappa~4~N~9~,N~27~,N~28~,N~30~]tripropanoato}nickel(1+) (non-preferred name)
07U
07U
表記:2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]propane-1,2-diamine
組成式:C17 H19 N5
SMILES:n2cc1cc(nc(c1cc2)NCC(N)(C)C)c3ccncc3
InChi:InChI=1S/C17H19N5/c1-17(2,18)11-21-16-14-5-8-20-10-13(14)9-15(22-16)12-3-6-19-7-4-12/h3-10H,11,18H2,1-2H3,(H,21,22)
定義日:2011-10-06
最終更新日:2011-11-25
識別子（ID）:2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]propane-1,2-diamine
RX6
RX6
表記:methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate
組成式:C26 H41 Cl N4 O5
SMILES:Clc1cccc(c1)C(OCCNC(=O)OC)C3CCCN(C(=O)NC(CC2CCCOC2)CNC)C3
InChi:InChI=1S/C26H41ClN4O5/c1-28-16-23(14-19-6-5-12-35-18-19)30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1
定義日:2011-02-14
最終更新日:2011-11-25
識別子（ID）:methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate
XPT
XPT
表記:1-[chloro(dipropyl)-lambda~4~-sulfanyl]propane
組成式:C9 H21 Cl S
SMILES:ClS(CCC)(CCC)CCC
InChi:InChI=1S/C9H21ClS/c1-4-7-11(10,8-5-2)9-6-3/h4-9H2,1-3H3
定義日:2010-11-24
最終更新日:2011-11-18
識別子（ID）:1-[chloro(dipropyl)-lambda~4~-sulfanyl]propane
SVV
SVV
表記:O-[(S)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE
組成式:C3 H9 N2 O5 P
SMILES:O=P(O)(OCC(C(=O)O)N)N
InChi:InChI=1S/C3H9N2O5P/c4-2(3(6)7)1-10-11(5,8)9/h2H,1,4H2,(H,6,7)(H3,5,8,9)/t2-/m0/s1
定義日:2007-02-13
最終更新日:2011-11-17
識別子（ID）:O-[(S)-amino(hydroxy)phosphoryl]-L-serine
SVW
SVW
表記:O-[(R)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE
組成式:C3 H9 N2 O5 P
SMILES:O=P(O)(OCC(C(=O)O)N)N
InChi:InChI=1S/C3H9N2O5P/c4-2(3(6)7)1-10-11(5,8)9/h2H,1,4H2,(H,6,7)(H3,5,8,9)/t2-/m0/s1
定義日:2007-02-13
最終更新日:2011-11-17
識別子（ID）:O-[(R)-amino(hydroxy)phosphoryl]-L-serine
27U
27U
表記:N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide
組成式:C22 H26 N4 O2
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CCc2ccccc2)CCC3
InChi:InChI=1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
定義日:2008-02-11
最終更新日:2011-11-17
識別子（ID）:N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide
ABQ
ABQ
表記:[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]amino}pyrazin-2-yl)methanone
組成式:C24 H24 F N7 O2
SMILES:Fc1ccc(cc1)C5COCC5Nc4nc(C(=O)c3c2c(ncnc2n(c3)C(C)C)N)cnc4
InChi:InChI=1S/C24H24FN7O2/c1-13(2)32-9-16(21-23(26)28-12-29-24(21)32)22(33)18-7-27-8-20(30-18)31-19-11-34-10-17(19)14-3-5-15(25)6-4-14/h3-9,12-13,17,19H,10-11H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,19-/m1/s1
定義日:2011-05-10
最終更新日:2011-11-11
識別子（ID）:[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]amino}pyrazin-2-yl)methanone
3RW
3RW
表記:[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone
組成式:C21 H22 N8 O
SMILES:O=C(c2c1c(ncnc1n(c2)C(C)C)N)c4nc(NCCc3cccnc3)cnc4
InChi:InChI=1S/C21H22N8O/c1-13(2)29-11-15(18-20(22)26-12-27-21(18)29)19(30)16-9-24-10-17(28-16)25-7-5-14-4-3-6-23-8-14/h3-4,6,8-13H,5,7H2,1-2H3,(H,25,28)(H2,22,26,27)
定義日:2011-05-11
最終更新日:2011-11-11
識別子（ID）:[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone
LX8
LX8
表記:2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate
組成式:C21 H24 O5
SMILES:O=C(OC(C)(C)C3Oc2cc1OC(=O)C(=Cc1cc2C3)C(/C=C)(C)C)C
InChi:InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1
定義日:2010-11-11
最終更新日:2011-11-11
識別子（ID）:2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate
NPU
NPU
表記:(1R,2R)-2-amino-1-phenylpropan-1-ol
組成式:C9 H13 N O
SMILES:OC(c1ccccc1)C(N)C
InChi:InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m1/s1
定義日:2011-10-24
最終更新日:2011-11-11
識別子（ID）:(1R,2R)-2-amino-1-phenylpropan-1-ol
ATW
ATW
表記:(1-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid
組成式:C20 H20 N6 O2
SMILES:O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc3ccc(cc34)NC(C)C
InChi:InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)
定義日:2011-01-05
最終更新日:2011-11-04
識別子（ID）:(1-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid
X94
X94
表記:PERINDOPRILAT
組成式:C17 H28 N2 O5
SMILES:O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCC
InChi:InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1
定義日:2010-03-14
最終更新日:2011-11-03
識別子（ID）:(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name)
X95
X95
表記:(S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL-L-TRYPTOPHAN
組成式:C27 H34 N4 O5
SMILES:O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CCCCN)CCc3ccccc3
InChi:InChI=1S/C27H34N4O5/c28-15-7-6-12-22(30-23(26(33)34)14-13-18-8-2-1-3-9-18)25(32)31-24(27(35)36)16-19-17-29-21-11-5-4-10-20(19)21/h1-5,8-11,17,22-24,29-30H,6-7,12-16,28H2,(H,31,32)(H,33,34)(H,35,36)/t22-,23-,24+/m0/s1
定義日:2010-03-14
最終更新日:2011-11-03
識別子（ID）:N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-D-tryptophan
980
980
表記:(2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one
組成式:C23 H30 N8 O3 S
SMILES:O=C(N1CCN(CC1)Cc3sc2c(nc(nc2c3C)c4cnc(nc4)N)N5CCOCC5)C(O)C
InChi:InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1
定義日:2011-09-02
最終更新日:2011-10-28
識別子（ID）:(2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one

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