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QFM
QFM
表記:2-((2-chlorobenzyl)thio)-4,5-dihydro-1H-imidazole
組成式:C10 H11 Cl N2 S
SMILES:C1N=C(NC1)SCc2ccccc2Cl
InChi:InChI=1S/C10H11ClN2S/c11-9-4-2-1-3-8(9)7-14-10-12-5-6-13-10/h1-4H,5-7H2,(H,12,13)
別名:2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
定義日:2019-10-22
最終更新日:2021-03-13
公開日:2019-11-20
識別子（ID）:2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
MR8
MR8
表記:28-O-Methylrapamycin
組成式:C52 H81 N O13
SMILES:O=C1C(=O)C4(O)OC(CC(OC)C(=CC=CC=CC(C)CC(C(=O)C(OC)C(OC)C(=CC(C(=O)CC(OC(=O)C2N1CCCC2)C(C)CC3CCC(O)C(OC)C3)C)C)C)C)CCC4C
InChi:InChI=1S/C52H81NO13/c1-31-17-13-12-14-18-32(2)43(61-8)29-39-22-20-37(7)52(60,66-39)49(57)50(58)53-24-16-15-19-40(53)51(59)65-44(34(4)27-38-21-23-41(54)45(28-38)62-9)30-42(55)33(3)26-36(6)47(63-10)48(64-11)46(56)35(5)25-31/h12-14,17-18,26,31,33-35,37-41,43-45,47-48,54,60H,15-16,19-25,27-30H2,1-11H3/b14-12+,17-13+,32-18+,36-26+/t31-,33-,34-,35-,37-,38+,39+,40+,41-,43+,44+,45-,47-,48+,52-/m1/s1
別名:(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-27-hydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-9,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone 28-O-Methylrapamycin
定義日:2012-02-03
最終更新日:2021-03-13
識別子（ID）:(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-27-hydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-9,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone
C6V
C6V
表記:LSZ102
組成式:C25 H17 F3 O4 S
SMILES:[C@H](c4ccc(Oc3c1c(cc(cc1)O)sc3c2c(C(C)(F)F)cc(cc2)F)cc4)=[C@H]C(=O)O
InChi:InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+
別名:(2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic acid
定義日:2017-09-15
最終更新日:2021-03-13
公開日:2018-04-04
識別子（ID）:(2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic acid
MC
MC
表記:1,2-CIS-1-HYDROXY-2,7-DIAMINO-MITOSENE
組成式:C14 H16 N4 O5
SMILES:O=C1c2c(C(=O)C(N)=C1C)c(c3n2CC(N)C3O)COC(=O)N
InChi:InChI=1S/C14H16N4O5/c1-4-8(16)13(21)7-5(3-23-14(17)22)9-12(20)6(15)2-18(9)10(7)11(4)19/h6,12,20H,2-3,15-16H2,1H3,(H2,17,22)/t6-,12-/m0/s1
別名:CARBAMIC ACID 2,6-DIAMINO-1-HYDROXY-5-METHYL-4,7-DIOXO-2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER
定義日:2001-12-27
最終更新日:2021-03-13
識別子（ID）:[(1S,2S)-2,7-diamino-1-hydroxy-6-methyl-5,8-dioxo-2,3,5,8-tetrahydro-1H-pyrrolo[1,2-a]indol-9-yl]methyl carbamate
NYM
NYM
表記:3'-DEOXY-3'-AMINOTHYMIDINE MONOPHOSPHATE
組成式:C10 H16 N3 O7 P
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(N)C2)COP(=O)(O)O
InChi:InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
別名:PHOSPHORIC ACID MONO-[3-AMINO-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
定義日:2003-01-15
最終更新日:2021-03-13
識別子（ID）:3'-amino-3'-deoxythymidine 5'-(dihydrogen phosphate)
MC0
MC0
表記:(S)-Methylmalonyl-Coenzyme A
組成式:C25 H40 N7 O19 P3 S
SMILES:c3n(C1OC(C(C1O)OP(O)(O)=O)COP(O)(=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(C)C(O)=O)c2ncnc(c2n3)N
InChi:InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18-,22+/m0/s1
別名:(3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name)
定義日:2020-06-11
最終更新日:2021-03-13
公開日:2020-07-08
識別子（ID）:(3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name)
TA8
TA8
表記:POLYACRYLIC ACID
組成式:C12 H18 O8
SMILES:O=C(O)C(CC(C(=O)O)CCC(=O)O)CC(C(=O)O)C
InChi:InChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1
別名:OCTANE-1,3,5,7-TETRACARBOXYLIC ACID
定義日:2011-11-08
最終更新日:2021-03-13
識別子（ID）:(3S,5S,7S)-octane-1,3,5,7-tetracarboxylic acid
L4D
L4D
表記:{(S)-N-(2-{methyl[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-N-[(pyridin-2-yl-kappaN)methyl]glycinato-kappa~2~N,O}iron(2+)
組成式:C17 H21 Fe N4 O2
SMILES:O=C5O[Fe+2]346n1ccccc1CN6(CCN4(Cc2ccccn23)C)C5
InChi:InChI=1S/C17H22N4O2.Fe/c1-20(12-15-6-2-4-8-18-15)10-11-21(14-17(22)23)13-16-7-3-5-9-19-16
別名:{N,N'-Bis(2-pyridylmethyl)-N-carboxymethyl-N'-methyl}iron(2+)
定義日:2012-12-13
最終更新日:2021-03-13
公開日:2013-04-17
識別子（ID）:{(S)-N-(2-{methyl[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-N-[(pyridin-2-yl-kappaN)methyl]glycinato-kappa~2~N,O}iron(2+)
MRR
MRR
表記:(R)-2-METHYLMYRISTOYL-COENZYME A
組成式:C36 H64 N7 O17 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C(C)CCCCCCCCCCCC
InChi:InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24-,25-,28-,29-,30+,34-/m1/s1
別名:[5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-METHYLTETRADECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID
定義日:2006-03-22
最終更新日:2021-03-13
識別子（ID）:S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (2R)-2-methyltetradecanethioate (non-preferred name)
QGB
QGB
表記:5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4H-1,2,4-triazol-3-amine
組成式:C19 H27 Cl N6 O
SMILES:C[CH]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[CH](CO1)Cc4ccc(Cl)cc4
InChi:InChI=1S/C19H27ClN6O/c1-13-11-26(17(12-27-13)10-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19/h2-5,13,16-17H,6-12H2,1H3,(H3,21,22,23,24)/t13-,17-/m0/s1
別名:5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine
定義日:2020-06-16
最終更新日:2021-03-13
公開日:2020-11-11
識別子（ID）:5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine
B08
B08
表記:(1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID
組成式:C20 H20 O7 P2
SMILES:O=P(O)(O)C(O)(P(=O)(O)O)Cc1cccc(c1)c3cccc(c2ccccc2)c3
InChi:InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
別名:[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YL)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
定義日:2007-01-30
最終更新日:2021-03-13
識別子（ID）:[1-hydroxy-2-(1,1':3',1''-terphenyl-3-yl)ethane-1,1-diyl]bis(phosphonic acid)
MRS
MRS
表記:(S)-2-METHYLMYRISTOYL-COENZYME A
組成式:C36 H64 N7 O17 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C(C)CCCCCCCCCCCC
InChi:InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24-,25+,28+,29+,30-,34+/m0/s1
別名:[5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-METHYLTETRADECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID
定義日:2006-03-22
最終更新日:2021-03-13
識別子（ID）:S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (2S)-2-methyltetradecanethioate (non-preferred name)
TOY
TOY
表記:TOBRAMYCIN
組成式:C18 H37 N5 O9
SMILES:O(C2C(O)C(OC1OC(CN)C(O)CC1N)C(N)CC2N)C3OC(C(O)C(N)C3O)CO
InChi:InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1
別名:4-AMINO-2-[4,6-DIAMINO-3-(3-AMINO-6-AMINOMETHYL-5-HYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-2-HYDROXY-CYCLOHEXYLOXY]-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL
定義日:2002-04-09
最終更新日:2021-03-13
識別子（ID）:(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside
TAO
TAO
表記:TROLEANDOMYCIN
組成式:C41 H67 N O15
SMILES:O=C(OC4C(N(C)C)CC(OC4OC3C(C(OC1OC(C(OC(=O)C)C(OC)C1)C)C(C(=O)OC(C)C(C)C(OC(=O)C)C(C(=O)C2(OC2)CC3C)C)C)C)C)C
InChi:InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20-,21+,22-,23-,24-,25-,26+,30+,31+,32+,33+,34-,35+,36+,37-,40+,41-/m1/s1
別名:(3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12-[(4-O-ACETYL-2,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL)OXY]-14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-5,7,8,11,13,15-HEXAMETHYL-4,10-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL ACETATE
定義日:2003-03-03
最終更新日:2021-03-13
識別子（ID）:(3R,5R,6R,7S,8R,11R,12S,13R,14S,15R)-12-[(4-O-acetyl-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-{[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadec-6-yl acetate
JH3
JH3
表記:methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
組成式:C16 H26 O3
SMILES:O=C(OC)C=C(CC/C=C(/CCC1OC1(C)C)C)C
InChi:InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1
別名:JH III
定義日:2009-05-07
最終更新日:2021-03-13
識別子（ID）:methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
KRA
KRA
表記:KURASOIN A
組成式:C16 H14 O3
SMILES:O=C(C(=O)Cc1ccc(O)cc1)Cc2ccccc2
InChi:InChI=1S/C16H14O3/c17-14-8-6-13(7-9-14)11-16(19)15(18)10-12-4-2-1-3-5-12/h1-9,17H,10-11H2
別名:1-(4-HYDROXY-PHENYL)-4-PHENYL-BUTANE-2,3-DIONE
定義日:1999-07-08
最終更新日:2021-03-13
識別子（ID）:1-(4-hydroxyphenyl)-4-phenylbutane-2,3-dione
KRB
KRB
表記:KURASOIN B
組成式:C18 H15 N O2
SMILES:O=C(C(=O)Cc2c1ccccc1nc2)Cc3ccccc3
InChi:InChI=1S/C18H15NO2/c20-17(10-13-6-2-1-3-7-13)18(21)11-14-12-19-16-9-5-4-8-15(14)16/h1-9,12,19H,10-11H2
別名:1-(2H-INDOL-3-YL)-4-PHENYL-BUTANE-2,3-DIONE
定義日:1999-07-08
最終更新日:2021-03-13
識別子（ID）:1-(1H-indol-3-yl)-4-phenylbutane-2,3-dione
NKN
NKN
表記:(2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate
組成式:C17 H35 O7 P
SMILES:O=P(OCC(O)COC(=O)CCCCCCCCCCCCC)(O)O
InChi:InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/t16-/m1/s1
別名:14:0 LPA
定義日:2010-11-05
最終更新日:2021-03-13
識別子（ID）:(2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate
NKO
NKO
表記:(2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate
組成式:C19 H39 O7 P
SMILES:O=P(OCC(O)COC(=O)CCCCCCCCCCCCCCC)(O)O
InChi:InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/t18-/m1/s1
別名:16:0 LPA
定義日:2010-11-05
最終更新日:2021-03-13
識別子（ID）:(2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate
NKP
NKP
表記:(2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate
組成式:C21 H41 O7 P
SMILES:O=P(OCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCC)(O)O
InChi:InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9+/t20-/m1/s1
別名:18:1 LPA
定義日:2010-11-05
最終更新日:2021-03-13
識別子（ID）:(2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate
NKR
NKR
表記:(2R)-2-hydroxy-3-(phosphonooxy)propyl (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
組成式:C25 H39 O7 P
SMILES:O=P(OCC(O)COC(=O)CCC=C/C/C=C/C/C=C/CC=C/CC=C/CC=C/CC)(O)O
InChi:InChI=1S/C25H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h3-4,6-7,9-10,12-13,15-16,18-19,24,26H,2,5,8,11,14,17,20-23H2,1H3,(H2,28,29,30)/b4-3-,7-6-,10-9-,13-12+,16-15+,19-18-/t24-/m1/s1
別名:22:6 LPA
定義日:2010-11-05
最終更新日:2021-03-13
識別子（ID）:(2R)-2-hydroxy-3-(phosphonooxy)propyl (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
JI2
JI2
表記:N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine
組成式:C12 H21 N5
SMILES:n1c(N)cccc1CC2CNCC2NCCN
InChi:InChI=1S/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1
別名:(+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine
定義日:2007-10-23
最終更新日:2021-03-13
識別子（ID）:N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine
JI4
JI4
表記:N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
組成式:C21 H30 F N5
SMILES:Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1
別名:N1-[(3' S,4' S)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
定義日:2009-09-22
最終更新日:2021-03-13
識別子（ID）:N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
JI7
JI7
表記:N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine
組成式:C20 H28 Cl N5
SMILES:Clc1cccc(c1)CNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1
別名:(+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)ethane-1,2-diamine
定義日:2007-10-23
最終更新日:2021-03-13
識別子（ID）:N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine
PAU
PAU
表記:PANTOTHENOIC ACID
組成式:C9 H17 N O5
SMILES:O=C(NCCC(=O)O)C(O)C(C)(C)CO
InChi:InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
別名:N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE
定義日:2004-03-26
最終更新日:2021-03-13
識別子（ID）:N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanine

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