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A1LYA
A1LYA
Name:[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-octadecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate
Formula:C42 H82 N O8 P
SMILES:CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCCC)CO[P]([O-])(=O)OCC[N+](C)(C)C
InChi:InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h17,19,40H,6-16,18,20-39H2,1-5H3/b19-17+/t40-/m1/s1
Definition date:2024-02-15
Last modified:2024-02-23
Release date:2024-02-28
Identifier:[(2~{R})-3-[(~{E})-hexadec-9-enoyl]oxy-2-octadecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate
2KM
2KM
Name:L-chiro-inositol 2,3,5-trisphosphate
Formula:C6 H15 O15 P3
SMILES:O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O
InChi:InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4-,5-,6-/m1/s1
Synonyms:[(1R,2R,3R,4R,5S,6R)-2,3,5-tris(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
Definition date:2023-05-23
Last modified:2024-02-23
Release date:2024-02-28
Identifier:[(1~{R},2~{R},3~{R},4~{R},5~{S},6~{R})-2,3,5-tris(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
EZX
EZX
Name:1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one
Formula:C23 H24 F N3 O
SMILES:Fc1ccc(cc1)C(=O)CCCN2CCN3[CH](C2)Cc4c[nH]c5cccc3c45
InChi:InChI=1S/C23H24FN3O/c24-18-8-6-16(7-9-18)22(28)5-2-10-26-11-12-27-19(15-26)13-17-14-25-20-3-1-4-21(27)23(17)20/h1,3-4,6-9,14,19,25H,2,5,10-13,15H2/t19-/m1/s1
Definition date:2023-06-27
Last modified:2024-02-23
Release date:2024-02-28
4IM
4IM
Name:scyllo-inositol 1,2,3,5-tetrakisphosphate
Formula:C6 H16 O18 P4
SMILES:O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
InChi:InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-
Synonyms:[(1R,2S,4R,5S)-2,4-bis(oxidanyl)-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate
Definition date:2023-05-23
Last modified:2024-02-23
Release date:2024-02-28
Identifier:[(1~{R},2~{S},4~{R},5~{S})-2,4-bis(oxidanyl)-3,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate
JSU
JSU
Name:trichloro((3~{a}~{S},4~{S},6~{a}~{R})-4-[(5~{R})-5-oxidanyl-5-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ylidene)ethylamino]pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one)rhodium(3+)
Formula:C21 H32 Cl3 N3 O2 Rh S
SMILES:[Cl-].[Cl-].[Cl-].[Rh+3].CC1=C(C)C(=C(C)[C-]1CCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)C
InChi:InChI=1S/C21H32N3O2S.3ClH.Rh/c1-12-13(2)15(4)16(14(12)3)9-10-22-19(25)8-6-5-7-18-20-17(11-27-18)23-21(26)24-20
Definition date:2022-08-26
Last modified:2024-02-23
Release date:2024-02-28
6VO
6VO
Name:(3~{R},4~{S})-4-azanyl-2,6-dimethyl-heptane-2,3-diol
Formula:C9 H21 N O2
SMILES:CC(C)C[CH](N)[CH](O)C(C)(C)O
InChi:InChI=1S/C9H21NO2/c1-6(2)5-7(10)8(11)9(3,4)12/h6-8,11-12H,5,10H2,1-4H3/t7-,8+/m0/s1
Definition date:2016-07-07
Last modified:2024-02-22
Release date:2016-08-17
Identifier:(3~{R},4~{S})-4-azanyl-2,6-dimethyl-heptane-2,3-diol
PHZ
PHZ
Name:1-PHENYLHYDRAZINE
Formula:C6 H8 N2
SMILES:NNc1ccccc1
InChi:InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2
Synonyms:phenyldiazane
Definition date:2005-07-29
Last modified:2024-02-21
Identifier:phenylhydrazine
BE7
BE7
Name:(4-CARBOXYPHENYL)(CHLORO)MERCURY
Formula:C7 H5 Cl Hg O2
SMILES:O=C(O)c1ccc([Hg]Cl)cc1
InChi:InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6
Synonyms:P-CHLOROMERCURIBENZOIC ACID
Definition date:2005-09-13
Last modified:2024-02-21
Identifier:(4-carboxyphenyl)(chloro)mercury
M7G
M7G
Name:7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE
Formula:C11 H18 N5 O11 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC1OC(n2c[n+](C)c3c2N=C(N)NC3=O)C(O)C1O
InChi:InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1
Definition date:1999-07-08
Last modified:2024-02-21
Identifier:7-methylguanosine 5'-(trihydrogen diphosphate)
X1J
X1J
Name:1-(5-amino-1,3-dihydro-2H-isoindol-2-yl)ethan-1-one
Formula:C10 H12 N2 O
SMILES:c2c1c(CN(C1)C(=O)C)ccc2N
InChi:InChI=1S/C10H12N2O/c1-7(13)12-5-8-2-3-10(11)4-9(8)6-12/h2-4H,5-6,11H2,1H3
Definition date:2020-11-20
Last modified:2024-02-20
Release date:2021-06-30
Identifier:1-(5-amino-1,3-dihydro-2H-isoindol-2-yl)ethan-1-one
LSB
LSB
Name:(4R,5S)-3-((2R,3S,4S)-2-ethyl-5-((2R,3R)-2-ethyl-3-(2-((2R,3R)-2-ethyl-3-methyloxiran-2-yl)ethyl)oxiran-2-yl)-3-hydroxy-4-methylpentanoyl)-4-methyl-5-phenyloxazolidin-2-one
Formula:C29 H43 N O6
SMILES:O=C2OC(c1ccccc1)C(N2C(=O)C(CC)C(O)C(C)CC4(OC4CCC3(OC3C)CC)CC)C
InChi:InChI=1S/C29H43NO6/c1-7-22(26(32)30-19(5)25(34-27(30)33)21-13-11-10-12-14-21)24(31)18(4)17-29(9-3)23(36-29)15-16-28(8-2)20(6)35-28/h10-14,18-20,22-25,31H,7-9,15-17H2,1-6H3/t18-,19+,20+,22+,23+,24-,25+,28+,29+/m0/s1
Synonyms:(4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyl-oxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methyl-pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
Definition date:2011-04-13
Last modified:2024-02-19
Identifier:(4R,5S)-3-{(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-{2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl}oxiran-2-yl]-3-hydroxy-4-methylpentanoyl}-4-methyl-5-phenyl-1,3-oxazolidin-2-one (non-preferred name)
7CQ
7CQ
Name:5-bromo-2-methoxy-N-(3-(2-oxopyrrolidin-1-yl)phenyl)benzenesulfonamide
Formula:C17 H17 Br N2 O4 S
SMILES:Brc1cc(c(OC)cc1)S(=O)(=O)Nc1cccc(c1)N1CCCC1=O
InChi:InChI=1S/C17H17BrN2O4S/c1-24-15-8-7-12(18)10-16(15)25(22,23)19-13-4-2-5-14(11-13)20-9-3-6-17(20)21/h2,4-5,7-8,10-11,19H,3,6,9H2,1H3
Definition date:2016-10-04
Last modified:2024-02-19
Release date:2017-08-09
Identifier:5-bromo-2-methoxy-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
9RN
9RN
Name:3,6-anhydro-alpha-D-galactopyranose
Formula:C6 H10 O5
SMILES:OC1OC2COC(C2O)C1O
InChi:InChI=1S/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2/t2-,3+,4-,5+,6+/m1/s1
Definition date:2017-07-03
Last modified:2024-02-19
Release date:2017-10-18
Identifier:3,6-anhydro-alpha-D-galactopyranose
YTU
YTU
Name:(8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
Formula:C19 H14 F3 N5 O
SMILES:FC(F)(F)C1=CC(=O)n2nc(nc2N1)NCc1ccc(cc1)c1ccccc1
InChi:InChI=1S/C19H14F3N5O/c20-19(21,22)15-10-16(28)27-18(24-15)25-17(26-27)23-11-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,11H2,(H2,23,24,25,26)
Definition date:2023-02-21
Last modified:2024-02-16
Release date:2024-02-21
Identifier:(8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
ZHX
ZHX
Name:~{N}-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-3-methyl-butanamide
Formula:C16 H21 N3 O2
SMILES:CC(C)CC(=O)NC1=C(C)N(C)N(C1=O)c2ccccc2
InChi:InChI=1S/C16H21N3O2/c1-11(2)10-14(20)17-15-12(3)18(4)19(16(15)21)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,17,20)
Definition date:2023-06-23
Last modified:2024-02-16
Release date:2024-02-21
Identifier:~{N}-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-3-methyl-butanamide
YU2
YU2
Name:(3P)-3-{3-[(5-bromo-2-hydroxybenzamido)methyl]phenyl}-1-methyl-1H-pyrazole-5-carboxylic acid
Formula:C19 H16 Br N3 O4
SMILES:Cn1nc(cc1C(=O)O)c1cc(CNC(=O)c2cc(Br)ccc2O)ccc1
InChi:InChI=1S/C19H16BrN3O4/c1-23-16(19(26)27)9-15(22-23)12-4-2-3-11(7-12)10-21-18(25)14-8-13(20)5-6-17(14)24/h2-9,24H,10H2,1H3,(H,21,25)(H,26,27)
Definition date:2023-02-21
Last modified:2024-02-16
Release date:2024-02-21
Identifier:(3P)-3-{3-[(5-bromo-2-hydroxybenzamido)methyl]phenyl}-1-methyl-1H-pyrazole-5-carboxylic acid
YU6
YU6
Name:(5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
Formula:C27 H27 Cl N4 O2
SMILES:Cc1ccc(c(Cl)c1)c1cc2nc([NH]c2c(c1)C(=O)O)CN1CCN(CC1)Cc1ccccc1
InChi:InChI=1S/C27H27ClN4O2/c1-18-7-8-21(23(28)13-18)20-14-22(27(33)34)26-24(15-20)29-25(30-26)17-32-11-9-31(10-12-32)16-19-5-3-2-4-6-19/h2-8,13-15H,9-12,16-17H2,1H3,(H,29,30)(H,33,34)
Definition date:2023-02-21
Last modified:2024-02-16
Release date:2024-02-21
Identifier:(5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
YUB
YUB
Name:(8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
Formula:C19 H16 Cl F N6 O
SMILES:Fc1ccccc1NCC1=CC(=O)n2nc(nc2N1)NCc1ccccc1Cl
InChi:InChI=1S/C19H16ClFN6O/c20-14-6-2-1-5-12(14)10-23-18-25-19-24-13(9-17(28)27(19)26-18)11-22-16-8-4-3-7-15(16)21/h1-9,22H,10-11H2,(H2,23,24,25,26)
Definition date:2023-02-21
Last modified:2024-02-16
Release date:2024-02-21
Identifier:(8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
YUF
YUF
Name:(5M)-5-(2-chloro-4-methylphenyl)-1-phenyl-1H-benzimidazole-7-carboxylic acid
Formula:C21 H15 Cl N2 O2
SMILES:Cc1ccc(c2cc3ncn(c3c(c2)C(=O)O)c2ccccc2)c(Cl)c1
InChi:InChI=1S/C21H15ClN2O2/c1-13-7-8-16(18(22)9-13)14-10-17(21(25)26)20-19(11-14)23-12-24(20)15-5-3-2-4-6-15/h2-12H,1H3,(H,25,26)
Definition date:2023-02-21
Last modified:2024-02-16
Release date:2024-02-21
Identifier:(5M)-5-(2-chloro-4-methylphenyl)-1-phenyl-1H-benzimidazole-7-carboxylic acid
YUO
YUO
Name:(5M)-5-(2-chloro-4-methylphenyl)-1-{3-[(methanesulfonyl)amino]propyl}-1H-benzimidazole-7-carboxylic acid
Formula:C19 H20 Cl N3 O4 S
SMILES:Cc1ccc(c2cc3ncn(CCCNS(C)(=O)=O)c3c(c2)C(=O)O)c(Cl)c1
InChi:InChI=1S/C19H20ClN3O4S/c1-12-4-5-14(16(20)8-12)13-9-15(19(24)25)18-17(10-13)21-11-23(18)7-3-6-22-28(2,26)27/h4-5,8-11,22H,3,6-7H2,1-2H3,(H,24,25)
Definition date:2023-02-21
Last modified:2024-02-16
Release date:2024-02-21
Identifier:(5M)-5-(2-chloro-4-methylphenyl)-1-{3-[(methanesulfonyl)amino]propyl}-1H-benzimidazole-7-carboxylic acid
XG3
XG3
Name:N-(5-chloro-2-hydroxyphenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]urea
Formula:C14 H9 Cl2 F3 N2 O2
SMILES:Clc1ccc(cc1NC(=O)Nc1cc(Cl)ccc1O)C(F)(F)F
InChi:InChI=1S/C14H9Cl2F3N2O2/c15-8-2-4-12(22)11(6-8)21-13(23)20-10-5-7(14(17,18)19)1-3-9(10)16/h1-6,22H,(H2,20,21,23)
Definition date:2023-11-01
Last modified:2024-02-16
Release date:2024-02-21
Identifier:N-(5-chloro-2-hydroxyphenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]urea
UE0
UE0
Name:(3~{S})-1-ethanoyl-3-(4-methylphenyl)piperidine-3-carboxylic acid
Formula:C15 H19 N O3
SMILES:CC(=O)N1CCC[C](C1)(C(O)=O)c2ccc(C)cc2
InChi:InChI=1S/C15H19NO3/c1-11-4-6-13(7-5-11)15(14(18)19)8-3-9-16(10-15)12(2)17/h4-7H,3,8-10H2,1-2H3,(H,18,19)/t15-/m1/s1
Definition date:2023-02-01
Last modified:2024-02-16
Release date:2024-02-21
Identifier:(3~{S})-1-ethanoyl-3-(4-methylphenyl)piperidine-3-carboxylic acid
UE7
UE7
Name:1-ethyl-3-(4-sulfamoylphenyl)urea
Formula:C9 H13 N3 O3 S
SMILES:CCNC(=O)Nc1ccc(cc1)[S](N)(=O)=O
InChi:InChI=1S/C9H13N3O3S/c1-2-11-9(13)12-7-3-5-8(6-4-7)16(10,14)15/h3-6H,2H2,1H3,(H2,10,14,15)(H2,11,12,13)
Synonyms:4-(3-ethylureido)benzenesulfonamide
Definition date:2023-02-02
Last modified:2024-02-16
Release date:2024-02-21
Identifier:1-ethyl-3-(4-sulfamoylphenyl)urea
UEF
UEF
Name:~{N}-(3,3-dimethylcyclobutyl)imidazo[5,1-b][1,3]thiazole-3-carboxamide
Formula:C12 H15 N3 O S
SMILES:CC1(C)CC(C1)NC(=O)c2csc3cncn23
InChi:InChI=1S/C12H15N3OS/c1-12(2)3-8(4-12)14-11(16)9-6-17-10-5-13-7-15(9)10/h5-8H,3-4H2,1-2H3,(H,14,16)
Definition date:2023-02-02
Last modified:2024-02-16
Release date:2024-02-21
Identifier:~{N}-(3,3-dimethylcyclobutyl)imidazo[5,1-b][1,3]thiazole-3-carboxamide
UF3
UF3
Name:9-chloranyl-1,4-dihydropyrazino[2,3-c]quinoline-2,3-dione
Formula:C11 H6 Cl N3 O2
SMILES:Clc1ccc2ncc3NC(=O)C(=O)Nc3c2c1
InChi:InChI=1S/C11H6ClN3O2/c12-5-1-2-7-6(3-5)9-8(4-13-7)14-10(16)11(17)15-9/h1-4H,(H,14,16)(H,15,17)
Definition date:2023-02-03
Last modified:2024-02-16
Release date:2024-02-21
Identifier:9-chloranyl-1,4-dihydropyrazino[2,3-c]quinoline-2,3-dione

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数据于2024-08-07公开中

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