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F3V
F3V
Name:1-aminopropan-2-one
Formula:C3 H7 N O
SMILES:NCC(=O)C
InChi:InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3
Definition date:2018-02-26
Last modified:2024-09-27
Release date:2018-05-30
Identifier:1-aminopropan-2-one
F3Y
F3Y
Name:~{N}-[3-[(3-pentoxyphenyl)amino]phenyl]propanamide
Formula:C20 H26 N2 O2
SMILES:CCCCCOc1cccc(Nc2cccc(NC(=O)CC)c2)c1
InChi:InChI=1S/C20H26N2O2/c1-3-5-6-13-24-19-12-8-11-18(15-19)21-16-9-7-10-17(14-16)22-20(23)4-2/h7-12,14-15,21H,3-6,13H2,1-2H3,(H,22,23)
Definition date:2023-07-18
Last modified:2024-09-27
Release date:2023-12-13
Identifier:~{N}-[3-[(3-pentoxyphenyl)amino]phenyl]propanamide
F4F
F4F
Name:(5aS,6R,9S,9aS)-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
Formula:C15 H22 O5
SMILES:CC(C)[CH]1CC[C](C)(O)[CH]2[CH]1C=C(COC2=O)C(O)=O
InChi:InChI=1S/C15H22O5/c1-8(2)10-4-5-15(3,19)12-11(10)6-9(13(16)17)7-20-14(12)18/h6,8,10-12,19H,4-5,7H2,1-3H3,(H,16,17)/t10-,11-,12-,15+/m1/s1
Definition date:2020-03-23
Last modified:2024-09-27
Release date:2020-12-30
Identifier:(5~{a}~{S},6~{R},9~{S},9~{a}~{S})-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl-3,5~{a},6,7,8,9~{a}-hexahydro-2-benzoxepine-4-carboxylic acid
F4P
F4P
Name:1-[bis(4-fluorophenyl)methyl]-4-(1H-1,2,4-triazol-1-ylcarbonyl)piperazine
Formula:C20 H19 F2 N5 O
SMILES:O=C(N3CCN(C(c1ccc(F)cc1)c2ccc(F)cc2)CC3)n4ncnc4
InChi:InChI=1S/C20H19F2N5O/c21-17-5-1-15(2-6-17)19(16-3-7-18(22)8-4-16)25-9-11-26(12-10-25)20(28)27-14-23-13-24-27/h1-8,13-14,19H,9-12H2
Definition date:2009-09-28
Last modified:2024-09-27
Identifier:{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}(1H-1,2,4-triazol-1-yl)methanone
F4R
F4R
Name:N-dodecylmethanethioamide
Formula:C13 H27 N S
SMILES:CCCCCCCCCCCCNC=S
InChi:InChI=1S/C13H27NS/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h13H,2-12H2,1H3,(H,14,15)
Definition date:2020-03-26
Last modified:2024-09-27
Release date:2021-03-24
Identifier:~{N}-dodecylmethanethioamide
1E3
1E3
Name:(2S)-2,9-diaminononanoic acid
Formula:C9 H20 N2 O2
SMILES:O=C(O)C(N)CCCCCCCN
InChi:InChI=1S/C9H20N2O2/c10-7-5-3-1-2-4-6-8(11)9(12)13/h8H,1-7,10-11H2,(H,12,13)/t8-/m0/s1
Definition date:2012-12-18
Last modified:2024-09-27
Release date:2013-03-06
Identifier:(2S)-2,9-diaminononanoic acid
F5L
F5L
Name:(1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:C26 H44 N4 O9 S
SMILES:O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C(=O)C(C)C)C1)C(O)S(=O)(=O)O
InChi:InChI=1S/C26H44N4O9S/c1-15(2)11-19(22(32)28-20(24(34)40(36,37)38)12-17-5-8-27-21(17)31)29-25(35)39-18-13-26(14-18)6-9-30(10-7-26)23(33)16(3)4/h15-20,24,34H,5-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,35)(H,36,37,38)/t17-,19-,20-,24+/m0/s1
Definition date:2021-12-14
Last modified:2024-09-27
Release date:2021-12-22
Identifier:(1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
F62
F62
Name:N-[3-[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
Formula:C29 H31 N7 O3
SMILES:COc1cc(ccc1Nc2ncc3C(=CC(=O)N(c4cccc(NC(=O)C=C)c4)c3n2)C)N5CCN(C)CC5
InChi:InChI=1S/C29H31N7O3/c1-5-26(37)31-20-7-6-8-22(16-20)36-27(38)15-19(2)23-18-30-29(33-28(23)36)32-24-10-9-21(17-25(24)39-4)35-13-11-34(3)12-14-35/h5-10,15-18H,1,11-14H2,2-4H3,(H,31,37)(H,30,32,33)
Definition date:2016-09-30
Last modified:2024-09-27
Release date:2017-06-28
Identifier:~{N}-[3-[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
F6K
F6K
Name:Homosalinosporamide A - bound form
Formula:C16 H24 Cl N O4
SMILES:C[C]1(O)[CH](CCCCl)C(=O)N[C]1(C=O)[CH](O)[CH]2CCCC=C2
InChi:InChI=1S/C16H24ClNO4/c1-15(22)12(8-5-9-17)14(21)18-16(15,10-19)13(20)11-6-3-2-4-7-11/h3,6,10-13,20,22H,2,4-5,7-9H2,1H3,(H,18,21)/t11-,12+,13+,15+,16-/m1/s1
Definition date:2018-06-02
Last modified:2024-09-27
Release date:2018-08-01
Identifier:(2~{R},3~{S},4~{R})-4-(3-chloranylpropyl)-2-[(~{S})-[(1~{S})-cyclohex-2-en-1-yl]-oxidanyl-methyl]-3-methyl-3-oxidanyl-5-oxidanylidene-pyrrolidine-2-carbaldehyde
F6M
F6M
Name:N-[(2S)-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-2-yl]-4-(dimethylamino)-N-methyl-but-2-enamide
Formula:C29 H38 N8 O2
SMILES:CCCNc1nc(Nc2ccc(cc2)C#N)ncc1C#CCCCNC(=O)[CH](C)N(C)C(=O)C=CCN(C)C
InChi:InChI=1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/b12-10+/t22-/m0/s1
Definition date:2017-01-24
Last modified:2024-09-27
Release date:2018-01-24
Identifier:~{N}-[(2~{S})-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-2-yl]-4-(dimethylamino)-~{N}-methyl-but-2-enamide
F6N
F6N
Name:2-(aminomethyl)-1,3-oxazole-4-carboxylic acid
Formula:C5 H6 N2 O3
SMILES:NCc1occ(n1)C(O)=O
InChi:InChI=1S/C5H6N2O3/c6-1-4-7-3(2-10-4)5(8)9/h2H,1,6H2,(H,8,9)
Definition date:2018-06-04
Last modified:2024-09-27
Release date:2019-01-30
Identifier:2-(aminomethyl)-1,3-oxazole-4-carboxylic acid
F6R
F6R
Name:FRUCTOSE -6-PHOSPHATE
Formula:C6 H13 O9 P
SMILES:C(C(C(C(C(COP(O)(O)=O)O)O)O)=O)O
InChi:InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
Definition date:2005-02-21
Last modified:2024-09-27
Identifier:6-O-phosphono-D-fructose
F6Z
F6Z
Name:3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-5-CARBOXYLIC ACID
Formula:C21 H12 O7
SMILES:O=C(O)c1cc2c(cc1)C4(OC2=O)c5ccc(O)cc5Oc3cc(O)ccc34
InChi:InChI=1S/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)
Definition date:2010-07-30
Last modified:2024-09-27
Identifier:3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
A1A7S
A1A7S
Name:S-{2-[(N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl)amino]ethyl} 2-hydroxybenzene-1-carbothioate
Formula:C18 H27 N2 O9 P S
SMILES:Oc1ccccc1C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:InChI=1S/C18H27N2O9PS/c1-18(2,11-29-30(26,27)28)15(23)16(24)20-8-7-14(22)19-9-10-31-17(25)12-5-3-4-6-13(12)21/h3-6,15,21,23H,7-11H2,1-2H3,(H,19,22)(H,20,24)(H2,26,27,28)/t15-/m0/s1
Definition date:2024-09-17
Last modified:2024-09-27
Release date:2024-09-25
Identifier:S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 2-hydroxybenzene-1-carbothioate
F75
F75
Name:2-(aminomethyl)-1,3-thiazole-4-carboxylic acid
Formula:C5 H6 N2 O2 S
SMILES:NCc1scc(n1)C(O)=O
InChi:InChI=1S/C5H6N2O2S/c6-1-4-7-3(2-10-4)5(8)9/h2H,1,6H2,(H,8,9)
Definition date:2018-06-05
Last modified:2024-09-27
Release date:2019-01-30
Identifier:2-(aminomethyl)-1,3-thiazole-4-carboxylic acid
F7C
F7C
Name:(2~{S})-2-oxidanyl-3-oxidanylidene-butanedioic acid
Formula:C4 H4 O6
SMILES:O[CH](C(O)=O)C(=O)C(O)=O
InChi:InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m0/s1
Definition date:2020-04-06
Last modified:2024-09-27
Release date:2020-07-15
Identifier:(2~{S})-2-oxidanyl-3-oxidanylidene-butanedioic acid
F7P
F7P
Name:1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan
Formula:C16 H22 N2 O3
SMILES:C(C(N)C(O)=O)c2c1ccccc1n(c2)C(C(C)O)(C)C
InChi:InChI=1S/C16H22N2O3/c1-10(19)16(2,3)18-9-11(8-13(17)15(20)21)12-6-4-5-7-14(12)18/h4-7,9-10,13,19H,8,17H2,1-3H3,(H,20,21)/t10-,13+/m1/s1
Definition date:2018-03-09
Last modified:2024-09-27
Release date:2019-06-05
Identifier:1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan
F7Q
F7Q
Name:(2~{S})-2-azanyl-3-[1-(dioxidanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-yl]propanoic acid
Formula:C9 H11 N O5
SMILES:N[CH](CC1(OO)C=CC(=O)C=C1)C(O)=O
InChi:InChI=1S/C9H11NO5/c10-7(8(12)13)5-9(15-14)3-1-6(11)2-4-9/h1-4,7,14H,5,10H2,(H,12,13)/t7-/m0/s1
Definition date:2018-06-07
Last modified:2024-09-27
Release date:2019-02-27
Identifier:(2~{S})-2-azanyl-3-[1-(dioxidanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-yl]propanoic acid
F7S
F7S
Name:(4S)-5-hydroxy-N-methyl-L-leucine
Formula:C7 H15 N O3
SMILES:CNC(CC(C)CO)C(O)=O
InChi:InChI=1S/C7H15NO3/c1-5(4-9)3-6(8-2)7(10)11/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m0/s1
Definition date:2018-03-09
Last modified:2024-09-27
Release date:2019-06-05
Identifier:(4S)-5-hydroxy-N-methyl-L-leucine
F7V
F7V
Name:(2S,4E)-2-aminohex-4-enoic acid
Formula:C6 H11 N O2
SMILES:NC(C(O)=O)CC=CC
InChi:InChI=1S/C6H11NO2/c1-2-3-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m0/s1
Definition date:2018-03-09
Last modified:2024-09-27
Release date:2019-06-05
Identifier:(2S,4E)-2-aminohex-4-enoic acid
F7W
F7W
Name:7-Fluorotryptophan
Formula:C11 H11 F N2 O2
SMILES:N[CH](Cc1c[nH]c2c(F)cccc12)C(O)=O
InChi:InChI=1S/C11H11FN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1
Definition date:2017-06-09
Last modified:2024-09-27
Release date:2018-06-06
Identifier:(2~{S})-2-azanyl-3-(7-fluoranyl-1~{H}-indol-3-yl)propanoic acid
A1ADF
A1ADF
Name:4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid
Formula:C15 H15 N3 O2
SMILES:CN(C)c1ccc(/N=N/c2ccc(cc2)C(=O)O)cc1
InChi:InChI=1S/C15H15N3O2/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+
Definition date:2024-01-21
Last modified:2024-09-27
Release date:2024-08-07
Identifier:4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid
A1ADO
A1ADO
Name:(4R)-5-fluoro-L-leucine
Formula:C6 H12 F N O2
SMILES:FCC(C)CC(N)C(=O)O
InChi:InChI=1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5+/m1/s1
Definition date:2024-01-23
Last modified:2024-09-27
Release date:2024-05-22
Identifier:(4R)-5-fluoro-L-leucine
A1ADP
A1ADP
Name:(2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid
Formula:C23 H27 N5 O8 S
SMILES:OC(=O)C1NC(SCC1=C)C(C=O)NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1
InChi:InChI=1S/C23H27N5O8S/c1-3-27-8-9-28(21(33)20(27)32)23(36)26-17(13-4-6-14(30)7-5-13)18(31)24-15(10-29)19-25-16(22(34)35)12(2)11-37-19/h4-7,10,15-17,19,25,30H,2-3,8-9,11H2,1H3,(H,24,31)(H,26,36)(H,34,35)/t15-,16-,17-,19-/m1/s1
Definition date:2024-01-24
Last modified:2024-09-27
Release date:2024-03-20
Identifier:(2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid
F86
F86
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:C12 H14 N5 O7 P
SMILES:OP(=O)(O)OCC1OC(C#N)(C(O)C1O)c1ccc2c(N)ncnn21
InChi:InChI=1S/C12H14N5O7P/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(24-12)3-23-25(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1
Synonyms:Remdesivir, bound form
Definition date:2020-04-14
Last modified:2024-09-27
Release date:2020-04-22
Identifier:{(2R,3S,4R,5R)-5-[(8R)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl}methyl dihydrogen phosphate (non-preferred name)

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数据于2025-01-08公开中

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