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B82
B82
Name:2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid
Formula:C18 H19 Br N2 O5 S
SMILES:CCN(CC)[S](=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(O)=O
InChi:InChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)
Synonyms:2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)benzoic acid
Definition date:2009-08-10
Last modified:2021-03-01
Identifier:2-[[4-bromo-3-(diethylsulfamoyl)phenyl]carbonylamino]benzoic acid
TEB
TEB
Name:(4R,5S)-3-(1-(4,5-dihydrothiazol-2-yl)azetidin-3-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4-methyl-4,5- dihydro-1H-pyrrole-2-carboxylic acid
Formula:C16 H23 N3 O4 S2
SMILES:O=C(O)C=3NC(C(C=O)C(O)C)C(C=3SC2CN(C1=NCCS1)C2)C
InChi:InChI=1S/C16H23N3O4S2/c1-8-12(11(7-20)9(2)21)18-13(15(22)23)14(8)25-10-5-19(6-10)16-17-3-4-24-16/h7-12,18,21H,3-6H2,1-2H3,(H,22,23)/t8-,9-,11-,12-/m1/s1
Synonyms:Tebipenem (open form)
Definition date:2007-11-04
Last modified:2021-03-01
Identifier:(4R,5S)-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
B89
B89
Name:(5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one
Formula:C17 H24 Cl N O4
SMILES:Cl[C@H]=CCON=C(C=2C(=O)CC(C1CCOCC1)CC=2O)CC
InChi:InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+/t13-/m0/s1
Synonyms:tepraloxydim
Definition date:2009-10-19
Last modified:2021-03-01
Identifier:(5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one
TEF
TEF
Name:4-(2H-tetrazol-2-yl)-L-phenylalanine
Formula:C10 H11 N5 O2
SMILES:O=C(O)C(N)Cc1ccc(cc1)n2ncnn2
InChi:InChI=1S/C10H11N5O2/c11-9(10(16)17)5-7-1-3-8(4-2-7)15-13-6-12-14-15/h1-4,6,9H,5,11H2,(H,16,17)/t9-/m0/s1
Synonyms:p-(2-tetrazolyl)-phenylalanine
Definition date:2010-06-03
Last modified:2021-03-01
Identifier:4-(2H-tetrazol-2-yl)-L-phenylalanine
B8L
B8L
Name:3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXY-5-METHOXYBENZOYL)BENZOATE
Formula:C32 H36 N2 O7
SMILES:O=C(c1cc(OC)ccc1O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)c(c3)C(C)CC
InChi:InChI=1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29+/m0/s1
Synonyms:BALANOL ANALOG 8
Definition date:2003-12-03
Last modified:2021-03-01
Identifier:(3R,4R)-3-[({4-hydroxy-3-[(1S)-1-methylpropyl]phenyl}carbonyl)amino]azepan-4-yl 4-[(2-hydroxy-5-methoxyphenyl)carbonyl]benzoate
TEX
TEX
Name:(2S,5S)-9-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one
Formula:C27 H39 N3 O2
SMILES:c1cc(c3c2c1N(C)C(C(=O)NC(Cc2cn3)CO)C(C)C)C(C)([C@H]=C)CCC=C(/C)C
InChi:InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/t20-,25-,27-/m0/s1
Synonyms:Teleocidin A 1
Definition date:2016-03-31
Last modified:2021-03-01
Release date:2016-09-28
Identifier:(2S,5S)-9-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one
TFO
TFO
Name:[2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYLPHOSPHONIC ACID
Formula:C9 H14 N5 O4 P
SMILES:O=P(O)(O)COC(C)Cn1c2ncnc(c2nc1)N
InChi:InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1
Synonyms:TENOFOVIR
Definition date:2004-04-21
Last modified:2021-03-01
Identifier:{[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl}phosphonic acid
TFX
TFX
Name:2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium
Formula:C17 H19 N2 S
SMILES:s2c1cc(ccc1[n+](c2c3ccc(N(C)C)cc3)C)C
InChi:InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1
Synonyms:Thioflavin T
Definition date:2010-05-12
Last modified:2021-03-01
Identifier:2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium
BA0
BA0
Name:(7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C27 H31 N5 O3
SMILES:C1CN(C(CC)=O)CCC1C3CCNc2c(C(N)=O)c(nn23)c4ccc(cc4)Oc5ccccc5
InChi:InChI=1S/C27H31N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h3-11,18,22,29H,2,12-17H2,1H3,(H2,28,34)/t22-/m0/s1
Synonyms:Zanubrutinib
Definition date:2019-01-30
Last modified:2021-03-01
Release date:2019-10-23
Identifier:(7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
BA5
BA5
Name:methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxylate
Formula:C10 H9 N3 O4
SMILES:COC(=O)C1=C(N)c2cccnc2N(O)C1=O
InChi:InChI=1S/C10H9N3O4/c1-17-10(15)6-7(11)5-3-2-4-12-8(5)13(16)9(6)14/h2-4,16H,11H2,1H3
Synonyms:XZ462
Definition date:2017-09-29
Last modified:2021-03-01
Release date:2018-04-11
Identifier:methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxylate
TGL
TGL
Name:TRISTEAROYLGLYCEROL
Formula:C57 H110 O6
SMILES:O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3
Synonyms:TRIACYLGLYCEROL
Definition date:2003-12-02
Last modified:2021-03-01
Identifier:propane-1,2,3-triyl trioctadecanoate
BB1
BB1
Name:2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIMETHYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE
Formula:C16 H31 N3 O4
SMILES:O=C(N(C)C)C(NC(=O)C(CCCC)CN(O)C=O)C(C)(C)C
InChi:InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1
Synonyms:BB-3497
Definition date:2000-10-22
Last modified:2021-03-01
Identifier:(2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-{[formyl(hydroxy)amino]methyl}hexanamide
BB2
BB2
Name:ACTINONIN
Formula:C19 H35 N3 O5
SMILES:O=C(N1C(CO)CCC1)C(NC(=O)C(CC(=O)NO)CCCCC)C(C)C
InChi:InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
Synonyms:2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE
Definition date:2000-10-23
Last modified:2021-03-01
Identifier:(2R)-N~4~-hydroxy-N~1~-[(1S)-1-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-methylpropyl]-2-pentylbutanediamide
BBA
BBA
Name:2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE
Formula:C23 H28 N4 O
SMILES:O=C1C(CCCCC1Cc2ccc(C(=[N@H])N)cc2)Cc3ccc(C(=[N@H])N)cc3
InChi:InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m0/s1
Synonyms:BIS-BENZAMIDINE
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:4,4'-{[(1S,3S)-2-oxocycloheptane-1,3-diyl]dimethanediyl}dibenzenecarboximidamide
TI3
TI3
Name:[(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLINE)
Formula:C22 H24 N2 O4 S
SMILES:O=C(N2C(C(=O)O)CCC2c1ccccc1)CNC(=O)C(S)Cc3ccccc3
InChi:InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1
Synonyms:RB106
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:N-[(2S)-3-phenyl-2-sulfanylpropanoyl]glycyl-(5R)-5-phenyl-L-proline
TIM
TIM
Name:(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
Formula:C13 H24 N4 O3 S
SMILES:OC(COc1nsnc1N2CCOCC2)CNC(C)(C)C
InChi:InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
Synonyms:Timolol maleate
Definition date:2008-05-22
Last modified:2021-03-01
Identifier:(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
TIO
TIO
Name:(2-MERCAPTOMETHYL-3-PHENYL-PROPIONYL)-GLYCINE
Formula:C12 H15 N O3 S
SMILES:O=C(O)CNC(=O)C(CS)Cc1ccccc1
InChi:InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1
Synonyms:THIORPHAN
Definition date:1999-12-20
Last modified:2021-03-01
Identifier:N-[(2S)-2-benzyl-3-sulfanylpropanoyl]glycine
TIV
TIV
Name:(3R,4R)-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
Formula:C23 H19 N3 O2
SMILES:O=C1NC(=O)[CH]([CH]1c2c[nH]c3ccccc23)c4cn5CCCc6cccc4c56
InChi:InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1
Synonyms:Tivantinib
Definition date:2015-10-20
Last modified:2021-03-01
Release date:2015-11-04
BD2
BD2
Name:3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZOYL)BENZOATE
Formula:C27 H26 N2 O6
SMILES:O=C(c1ccccc1O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)cc3
InChi:InChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/t22-,24-/m1/s1
Synonyms:BALANOL ANALOG 2
Definition date:2003-12-01
Last modified:2021-03-01
Identifier:(3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl 4-[(2-hydroxyphenyl)carbonyl]benzoate
TIZ
TIZ
Name:(1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-ANHYDRO-D-RIBITOL
Formula:C9 H12 N2 O5 S
SMILES:O=C(c1nc(sc1)C2OC(C(O)C2O)CO)N
InChi:InChI=1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1
Synonyms:TIAZOFURIN
Definition date:2007-03-08
Last modified:2021-03-01
Identifier:(1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol
BDA
BDA
Name:4-METHYLBENZYL-N-BIS[DAUNOMYCIN]
Formula:C62 H66 N2 O20
SMILES:O=C2c1c(O)c%11c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)CC%11OC4OC(C)C(O)C(C4)[NH2+]Cc5ccc(cc5)C[NH2+]C%10C(O)C(OC(OC9c8c(O)c7C(=O)c6c(OC)cccc6C(=O)c7c(O)c8CC(O)(C(=O)C)C9)C%10)C
InChi:InChI=1S/C62H64N2O20/c1-25-51(67)35(17-41(81-25)83-39-21-61(77,27(3)65)19-33-45(39)59(75)49-47(55(33)71)53(69)31-9-7-11-37(79-5)43(31)57(49)73)63-23-29-13-15-30(16-14-29)24-64-36-18-42(82-26(2)52(36)68)84-40-22-62(78,28(4)66)20-34-46(40)60(76)50-48(56(34)72)54(70)32-10-8-12-38(80-6)44(32)58(50)74/h7-16,25-26,35-36,39-42,51-52,63-64,67-68,71-72,75-78H,17-24H2,1-6H3/p+2/t25-,26-,35-,36-,39-,40-,41-,42-,51+,52+,61-,62-/m0/s1
Synonyms:WP631
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:(2S,3S,4S,6R,2'S,3'S,4'S,6'R)-N,N'-(benzene-1,4-diyldimethanediyl)bis(6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyltetrahydro-2H-pyran-4-aminium) (non-preferred name)
BDC
BDC
Name:BIS-(9-OCTYLAMINO(2-DIMETHYLAMINOETHYL)ACRIDINE-4-CARBOXAMIDE
Formula:C44 H54 N8 O2
SMILES:O=C(NCCN(C)C)c3c2nc1c(cccc1)c(c2ccc3)NCCCCCCCCNc4c6c(nc5c4cccc5C(=O)NCCN(C)C)cccc6
InChi:InChI=1S/C44H54N8O2/c1-51(2)29-27-47-43(53)35-21-15-19-33-39(31-17-9-11-23-37(31)49-41(33)35)45-25-13-7-5-6-8-14-26-46-40-32-18-10-12-24-38(32)50-42-34(40)20-16-22-36(42)44(54)48-28-30-52(3)4/h9-12,15-24H,5-8,13-14,25-30H2,1-4H3,(H,45,49)(H,46,50)(H,47,53)(H,48,54)
Synonyms:BIS-DACA
Definition date:2001-10-12
Last modified:2021-03-01
Identifier:9,9'-(octane-1,8-diyldiimino)bis{N-[2-(dimethylamino)ethyl]acridine-4-carboxamide}
BE6
BE6
Name:(2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXANEDIAMIDE
Formula:C38 H36 F4 N2 O8
SMILES:Fc1cc(c(F)cc1)COC(C(=O)NC3c2ccccc2CC3O)C(O)C(O)C(OCc4cc(F)ccc4F)C(=O)NC6c5ccccc5CC6O
InChi:InChI=1S/C38H36F4N2O8/c39-23-9-11-27(41)21(13-23)17-51-35(37(49)43-31-25-7-3-1-5-19(25)15-29(31)45)33(47)34(48)36(52-18-22-14-24(40)10-12-28(22)42)38(50)44-32-26-8-4-2-6-20(26)16-30(32)46/h1-14,29-36,45-48H,15-18H2,(H,43,49)(H,44,50)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
Synonyms:HIV-1 INHIBITOR
Definition date:2004-08-10
Last modified:2021-03-01
Identifier:(2R,3R,4R,5R)-2,5-bis[(2,5-difluorobenzyl)oxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)
SQD
SQD
Name:1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL
Formula:C41 H78 O12 S
SMILES:O=S(=O)(O)CC1OC(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)C(O)C(O)C1O
InChi:InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)/t34-,35-,38-,39+,40-,41+/m1/s1
Synonyms:SULFOQUINOVOSYLDIACYLGLYCEROL
Definition date:2003-11-03
Last modified:2021-03-01
Identifier:(2S)-2,3-bis(hexadecanoyloxy)propyl 6-deoxy-6-sulfo-alpha-D-glucopyranoside
SQL
SQL
Name:(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Formula:C30 H50
SMILES:C(=C/CC/C(=C/CCC(=C/CCC=C(/C)CCC=C(/C)CCC=C(/C)C)/C)C)(C)C
InChi:InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
Synonyms:squalene
Definition date:2012-06-07
Last modified:2021-03-01
Release date:2013-05-15
Identifier:(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

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数据于2024-07-17公开中

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