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NN3
NN3
表記:3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
組成式:C22 H27 N O3 S
SMILES:O=C(O)c2sc(cc2N(C(=O)C1CCC(C)CC1)C(C)C)c3ccccc3
InChi:InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
定義日:2006-04-10
最終更新日:2011-06-04
識別子（ID）:3-{[(trans-4-methylcyclohexyl)carbonyl](1-methylethyl)amino}-5-phenylthiophene-2-carboxylic acid
11B
11B
表記:(5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HYDROXY-3-OXO-5-PENTYL-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE
組成式:C23 H31 N4 O7 P
SMILES:O=C(OCc1ccccc1)NC(CCCCC)P(=O)(O)OC(c2cc(NC(=[N@H])N)ccc2)C(=O)O
InChi:InChI=1S/C23H31N4O7P/c1-2-3-5-13-19(27-23(30)33-15-16-9-6-4-7-10-16)35(31,32)34-20(21(28)29)17-11-8-12-18(14-17)26-22(24)25/h4,6-12,14,19-20H,2-3,5,13,15H2,1H3,(H,27,30)(H,28,29)(H,31,32)(H4,24,25,26)/t19-,20+/m1/s1
定義日:2007-04-20
最終更新日:2011-06-04
識別子（ID）:(5R,6S,8S)-8-(3-carbamimidamidophenyl)-6-hydroxy-3-oxo-5-pentyl-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide
NNB
NNB
表記:O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate
組成式:C17 H13 Br N2 O3 S
SMILES:Brc1ccc(cc1)NC(=S)OCCN3C(=O)c2ccccc2C3=O
InChi:InChI=1S/C17H13BrN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
定義日:2007-11-08
最終更新日:2011-06-04
識別子（ID）:O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate
NNC
NNC
表記:O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate
組成式:C17 H13 Cl N2 O3 S
SMILES:Clc1ccc(cc1)NC(=S)OCCN3C(=O)c2ccccc2C3=O
InChi:InChI=1S/C17H13ClN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
定義日:2007-11-08
最終更新日:2011-06-04
識別子（ID）:O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate
11J
11J
表記:N-biphenyl-3-yl-2-iodobenzamide
組成式:C19 H14 I N O
SMILES:Ic1ccccc1C(=O)Nc2cccc(c2)c3ccccc3
InChi:InChI=1S/C19H14INO/c20-18-12-5-4-11-17(18)19(22)21-16-10-6-9-15(13-16)14-7-2-1-3-8-14/h1-13H,(H,21,22)
定義日:2010-02-23
最終更新日:2011-06-04
識別子（ID）:2-iodo-N-(3-phenylphenyl)benzamide
11M
11M
表記:1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine
組成式:C23 H24 N2 O2 S2
SMILES:O=C(c1sc(SC)c2ccccc12)N5CCC3(c4cc(ccc4OC3)CN)CC5
InChi:InChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3
定義日:2008-01-10
最終更新日:2011-06-04
識別子（ID）:1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine
11N
11N
表記:1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine
組成式:C22 H24 N2 O2
SMILES:O=C(N3CCC1(c2c(OC1)ccc(c2)CN)CC3)C=Cc4ccccc4
InChi:InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+
定義日:2008-01-10
最終更新日:2011-06-04
識別子（ID）:1-{1'-[(2E)-3-phenylprop-2-enoyl]spiro[1-benzofuran-3,4'-piperidin]-5-yl}methanamine
NNI
NNI
表記:O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate
組成式:C17 H13 I N2 O3 S
SMILES:Ic1ccc(cc1)NC(=S)OCCN3C(=O)c2ccccc2C3=O
InChi:InChI=1S/C17H13IN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
定義日:2007-11-08
最終更新日:2011-06-04
識別子（ID）:O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate
11S
11S
表記:5-chloro-1H-indole
組成式:C8 H6 Cl N
SMILES:Clc1cc2c(cc1)ncc2
InChi:InChI=1S/C8H6ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
定義日:2009-01-20
最終更新日:2011-06-04
識別子（ID）:5-chloro-1H-indole
NNO
NNO
表記:6-HYDROXYISONICOTINIC ACID N-OXIDE
組成式:C6 H5 N O4
SMILES:O=C(O)c1c[n+]([O-])c(O)cc1
InChi:InChI=1S/C6H5NO4/c8-5-2-1-4(6(9)10)3-7(5)11/h1-3,8H,(H,9,10)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:6-hydroxypyridine-3-carboxylic acid 1-oxide
120
120
表記:2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
組成式:C13 H12 N5 O
SMILES:O=C3NC=CC=C3c2nc1cc(ccc1n2)C(=[NH2+])N
InChi:InChI=1S/C13H11N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6H,(H3,14,15)(H,16,19)(H,17,18)/p+1
定義日:2001-01-25
最終更新日:2011-06-04
識別子（ID）:amino[2-(2-oxo-1,2-dihydropyridin-3-yl)-1H-benzimidazol-5-yl]methaniminium
121
121
表記:2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
組成式:C13 H12 N5 O
SMILES:Oc3cccnc3c2nc1cc(ccc1n2)C(=[NH2+])N
InChi:InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)/p+1
定義日:2001-01-25
最終更新日:2011-06-04
識別子（ID）:amino[2-(3-hydroxypyridin-2-yl)-1H-benzimidazol-5-yl]methaniminium
122
122
表記:2-(2-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
組成式:C14 H13 N4 O
SMILES:Oc3ccccc3c2nc1ccc(cc1n2)C(=[NH2+])N
InChi:InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)/p+1
定義日:2001-01-29
最終更新日:2011-06-04
識別子（ID）:amino[2-(2-hydroxyphenyl)-1H-benzimidazol-6-yl]methaniminium
124
124
表記:2-(2-HYDROXY-PHENYL)-1H-INDOLE-5-CARBOXAMIDINE
組成式:C15 H14 N3 O
SMILES:Oc3ccccc3c2cc1cc(ccc1n2)C(=[NH2+])N
InChi:InChI=1S/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)/p+1
定義日:2001-01-31
最終更新日:2011-06-04
識別子（ID）:amino[2-(2-hydroxyphenyl)-1H-indol-5-yl]methaniminium
125
125
表記:2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE
組成式:C12 H18 F N2 O9 P
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCCF)COP(=O)(O)O
InChi:InChI=1S/C12H18FN2O9P/c1-6-4-15(12(18)14-10(6)17)11-9(22-3-2-13)8(16)7(24-11)5-23-25(19,20)21/h4,7-9,11,16H,2-3,5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9-,11-/m1/s1
定義日:2001-02-09
最終更新日:2011-06-04
識別子（ID）:2'-O-(2-fluoroethyl)-5-methyluridine 5'-(dihydrogen phosphate)
126
126
表記:2'-O-METHYL-[TRI(OXYETHYL)]-5-METHYL-URIDINE-5'-MONOPHOSPHATE
組成式:C17 H29 N2 O12 P
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCCOCCOCCOC)COP(=O)(O)O
InChi:InChI=1S/C17H29N2O12P/c1-11-9-19(17(22)18-15(11)21)16-14(13(20)12(31-16)10-30-32(23,24)25)29-8-7-28-6-5-27-4-3-26-2/h9,12-14,16,20H,3-8,10H2,1-2H3,(H,18,21,22)(H2,23,24,25)/t12-,13-,14-,16-/m1/s1
定義日:2001-02-09
最終更新日:2011-06-04
識別子（ID）:2'-O-{2-[2-(2-methoxyethoxy)ethoxy]ethyl}-5-methyluridine 5'-(dihydrogen phosphate)
127
127
表記:2'-O-AMINOOXY-ETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE
組成式:C12 H20 N3 O10 P
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCCON)COP(=O)(O)O
InChi:InChI=1S/C12H20N3O10P/c1-6-4-15(12(18)14-10(6)17)11-9(22-2-3-23-13)8(16)7(25-11)5-24-26(19,20)21/h4,7-9,11,16H,2-3,5,13H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9-,11-/m1/s1
定義日:2001-02-09
最終更新日:2011-06-04
識別子（ID）:2'-O-[2-(aminooxy)ethyl]-5-methyluridine 5'-(dihydrogen phosphate)
129
129
表記:[2(FORMYL-HYDROXY-AMINO)-ETHYL]-PHOSPHONIC ACID
組成式:C3 H8 N O5 P
SMILES:O=P(O)(O)CCN(O)C=O
InChi:InChI=1S/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)
定義日:2001-04-24
最終更新日:2011-06-04
識別子（ID）:{2-[formyl(hydroxy)amino]ethyl}phosphonic acid
12A
12A
表記:2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE-5'-MONOPHOSPHATE
組成式:C16 H23 N6 O11 P S
SMILES:O=C(O)C(NC(=O)Nc3nc(SC)nc1c3ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(O)C
InChi:InChI=1S/C16H23N6O11PS/c1-5(23)7(14(26)27)18-15(28)19-11-8-12(21-16(20-11)35-2)22(4-17-8)13-10(25)9(24)6(33-13)3-32-34(29,30)31/h4-7,9-10,13,23-25H,3H2,1-2H3,(H,26,27)(H2,29,30,31)(H2,18,19,20,21,28)/t5-,6-,7+,9-,10-,13-/m1/s1
定義日:2000-08-09
最終更新日:2011-06-04
識別子（ID）:(2S,3R)-2-({[9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2-(methylsulfanyl)-9H-purin-6-yl]carbamoyl}amino)-3-hydroxybutanoic acid (non-preferred name)
12B
12B
表記:BENZO[CD]INDOL-2(1H)-ONE
組成式:C11 H7 N O
SMILES:O=C3c2cccc1cccc(c12)N3
InChi:InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13)
定義日:2005-11-30
最終更新日:2011-06-04
識別子（ID）:benzo[cd]indol-2(1H)-one
12C
12C
表記:4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE
組成式:C23 H22 Cl N5 O
SMILES:Clc1ccc6c(c1)C(NC3C2CCN(CC2)C3)=C(c4nc5ccccc5n4)C(=O)N6
InChi:InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1
定義日:2006-03-27
最終更新日:2011-06-04
識別子（ID）:4-[(3S)-1-azabicyclo[2.2.2]oct-3-ylamino]-3-(1H-benzimidazol-2-yl)-6-chloroquinolin-2(1H)-one
12D
12D
表記:2',3'-O-[(1R,6R)-2,4,6-trinitrocyclohexa-2,4-diene-1,1-diyl]adenosine 5'-(trihydrogen diphosphate)
組成式:C16 H16 N8 O16 P2
SMILES:[O-][N+](=O)C5=CC([N+]([O-])=O)=CC([N+]([O-])=O)C35OC4C(OC(n1c2ncnc(N)c2nc1)C4O3)COP(=O)(O)OP(=O)(O)O
InChi:InChI=1S/C16H16N8O16P2/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(37-15)3-36-42(34,35)40-41(31,32)33)38-16(39-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7-8,11-12,15H,3H2,(H,34,35)(H2,17,18,19)(H2,31,32,33)/t7-,8-,11-,12-,15-,16-/m1/s1
定義日:2007-11-01
最終更新日:2011-06-04
識別子（ID）:2',3'-O-[(1R,6R)-2,4,6-trinitrocyclohexa-2,4-diene-1,1-diyl]adenosine 5'-(trihydrogen diphosphate)
NOA
NOA
表記:NAPHTHYLOXYACETIC ACID
組成式:C12 H10 O3
SMILES:O=C(O)COc2cccc1ccccc12
InChi:InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(naphthalen-1-yloxy)acetic acid
NOD
NOD
表記:N-ETHYLHYDROXY-DOXORUBICIN
組成式:C29 H33 N O12
SMILES:O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)CO)CC5OC4OC(C(O)C(NCCO)C4)C
InChi:InChI=1S/C29H33NO12/c1-12-24(34)15(30-6-7-31)8-19(41-12)42-17-10-29(39,18(33)11-32)9-14-21(17)28(38)23-22(26(14)36)25(35)13-4-3-5-16(40-2)20(13)27(23)37/h3-5,12,15,17,19,24,30-32,34,36,38-39H,6-11H2,1-2H3/t12-,15+,17-,19-,24+,29-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2-hydroxyethyl)amino]-alpha-L-xylo-hexopyranoside
NOL
NOL
表記:N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE
組成式:C32 H50 N4 O7
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CO)CC3CCCCC3)C(OC(C)(C)C)C
InChi:InChI=1S/C32H50N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,21-22,24-27,37H,5,7-8,11-12,15-20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24+,25+,26+,27+/m1/s1
定義日:2006-06-14
最終更新日:2011-06-04
識別子（ID）:N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-[(1S)-2-hydroxy-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}ethyl]-L-alaninamide

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