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A1ANB
A1ANB
Name:2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
Formula:C11 H15 N O2
SMILES:O=C(Nc1c(C)cc(C)cc1C)CO
InChi:InChI=1S/C11H15NO2/c1-7-4-8(2)11(9(3)5-7)12-10(14)6-13/h4-5,13H,6H2,1-3H3,(H,12,14)
Definition date:2024-04-15
Last modified:2024-04-19
Release date:2024-04-24
Identifier:2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
A1ANE
A1ANE
Name:5-phenyl-1,3,4-oxadiazol-2-ol
Formula:C8 H6 N2 O2
SMILES:Oc1nnc(o1)c1ccccc1
InChi:InChI=1S/C8H6N2O2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
Definition date:2024-04-15
Last modified:2024-04-19
Release date:2024-04-24
Identifier:5-phenyl-1,3,4-oxadiazol-2-ol
A1ANF
A1ANF
Name:1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
Formula:C12 H14 Cl N O
SMILES:O=C(CN1CCCC1)c1ccccc1Cl
InChi:InChI=1S/C12H14ClNO/c13-11-6-2-1-5-10(11)12(15)9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-9H2
Definition date:2024-04-15
Last modified:2024-04-19
Release date:2024-04-24
Identifier:1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
DQC
DQC
Name:7-nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile
Formula:C9 H4 N4 O4
SMILES:[O-][N+](=O)c1c(C#N)cc2c(c1)NC(=O)C(=O)N2
InChi:InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)
Definition date:2008-01-03
Last modified:2024-04-12
Release date:2024-04-17
Identifier:7-nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile
GXF
GXF
Name:5'-S-{3-[N'-(4'-chloro[1,1'-biphenyl]-3-yl)carbamimidamido]propyl}-5'-thioadenosine
Formula:C26 H29 Cl N8 O3 S
SMILES:Clc1ccc(cc1)c1cc(ccc1)NC(=N)NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C26H29ClN8O3S/c27-17-7-5-15(6-8-17)16-3-1-4-18(11-16)34-26(29)30-9-2-10-39-12-19-21(36)22(37)25(38-19)35-14-33-20-23(28)31-13-32-24(20)35/h1,3-8,11,13-14,19,21-22,25,36-37H,2,9-10,12H2,(H2,28,31,32)(H3,29,30,34)/t19-,21-,22-,25-/m1/s1
Definition date:2023-05-01
Last modified:2024-04-12
Release date:2024-04-17
Identifier:5'-S-{3-[N'-(4'-chloro[1,1'-biphenyl]-3-yl)carbamimidamido]propyl}-5'-thioadenosine
HIY
HIY
Name:5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine
Formula:C19 H23 N7 O4 S
SMILES:Nc1ncnc2c1ncn2C1OC(CSCCNC(=O)Nc2ccccc2)C(O)C1O
InChi:InChI=1S/C19H23N7O4S/c20-16-13-17(23-9-22-16)26(10-24-13)18-15(28)14(27)12(30-18)8-31-7-6-21-19(29)25-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,27-28H,6-8H2,(H2,20,22,23)(H2,21,25,29)/t12-,14-,15-,18-/m1/s1
Definition date:2023-05-01
Last modified:2024-04-12
Release date:2024-04-17
Identifier:5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine
KJ9
KJ9
Name:(2R,5S,8S)-2,5-dihydroxy-5,10-dioxo-8-[(undecanoyloxy)methyl]-4,6,9-trioxa-5lambda~5~-phosphahenicosan-1-yl 3-deoxy-alpha-L-altro-oct-2-ulopyranosidonic acid
Formula:C37 H69 O17 P
SMILES:CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(O)COC1(CC(O)C(O)C(O1)C(O)CO)C(=O)O
InChi:InChI=1S/C37H69O17P/c1-3-5-7-9-11-13-15-17-19-21-33(43)53-29(26-49-32(42)20-18-16-14-12-10-8-6-4-2)27-52-55(47,48)51-25-28(39)24-50-37(36(45)46)22-30(40)34(44)35(54-37)31(41)23-38/h28-31,34-35,38-41,44H,3-27H2,1-2H3,(H,45,46)(H,47,48)/t28-,29+,30+,31+,34-,35+,37+/m1/s1
Definition date:2023-08-14
Last modified:2024-04-12
Release date:2024-04-17
Identifier:(2R,5S,8S)-2,5-dihydroxy-5,10-dioxo-8-[(undecanoyloxy)methyl]-4,6,9-trioxa-5lambda~5~-phosphahenicosan-1-yl 3-deoxy-alpha-L-altro-oct-2-ulopyranosidonic acid
A2U
A2U
Name:S-Ethyl-CoA
Formula:C23 H40 N7 O16 P3 S
SMILES:CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C23H40N7O16P3S/c1-4-50-8-7-25-14(31)5-6-26-21(34)18(33)23(2,3)10-43-49(40,41)46-48(38,39)42-9-13-17(45-47(35,36)37)16(32)22(44-13)30-12-29-15-19(24)27-11-28-20(15)30/h11-13,16-18,22,32-33H,4-10H2,1-3H3,(H,25,31)(H,26,34)(H,38,39)(H,40,41)(H2,24,27,28)(H2,35,36,37)/t13-,16-,17-,18+,22+/m1/s1
Definition date:2023-07-17
Last modified:2024-04-12
Release date:2024-04-17
Identifier:[[(2~{R},3~{S},4~{R},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-(2-ethylsulfanylethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
A1AF7
A1AF7
Name:(19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate
Formula:C40 H77 O10 P
SMILES:O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC/C=CCCCCCCCC
InChi:InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37-,38-/m1/s1
Definition date:2024-02-28
Last modified:2024-04-12
Release date:2024-04-17
Identifier:(19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate
A1AHB
A1AHB
Name:(1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
Formula:C44 H58 N8 O5 S
SMILES:CN1CCN(CC1)c1cc(c(nc1)C(C)OC)c1n(CC)c2ccc3cc2c1CC(C)(C)COC(=O)C1CCCN(N1)C(=O)C(Cc1nc3cs1)NC(=O)C1CC1C
InChi:InChI=1S/C44H58N8O5S/c1-8-51-37-12-11-28-19-31(37)33(40(51)32-20-29(23-45-39(32)27(3)56-7)50-16-14-49(6)15-17-50)22-44(4,5)25-57-43(55)34-10-9-13-52(48-34)42(54)35(21-38-46-36(28)24-58-38)47-41(53)30-18-26(30)2/h11-12,19-20,23-24,26-27,30,34-35,48H,8-10,13-18,21-22,25H2,1-7H3,(H,47,53)/t26-,27+,30+,34+,35-/m0/s1
Definition date:2024-03-06
Last modified:2024-04-12
Release date:2024-04-17
Identifier:(1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (non-preferred name)
A1AHE
A1AHE
Name:N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide
Formula:C22 H18 F2 N4 O5 S
SMILES:CNS(=O)(=O)Nc1nccc(CC2=C(C)c3ccc(cc3OC2=O)Oc2ncccc2F)c1F
InChi:InChI=1S/C22H18F2N4O5S/c1-12-15-6-5-14(32-21-17(23)4-3-8-27-21)11-18(15)33-22(29)16(12)10-13-7-9-26-20(19(13)24)28-34(30,31)25-2/h3-9,11,25H,10H2,1-2H3,(H,26,28)
Definition date:2024-03-07
Last modified:2024-04-12
Release date:2024-04-17
Identifier:N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide
A1H5E
A1H5E
Name:[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-octoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
Formula:C14 H28 O8 S
SMILES:CCCCCCCCO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C14H28O8S/c1-2-3-4-5-6-7-8-21-14-13(17)12(16)11(15)10(22-14)9-23(18,19)20/h10-17H,2-9H2,1H3,(H,18,19,20)/t10-,11-,12+,13-,14+/m1/s1
Definition date:2024-02-27
Last modified:2024-04-12
Release date:2024-04-17
Identifier:[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-octoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid
C74
C74
Name:4-[5-[3-[bis(oxidanylidene)-$l^5-sulfanyl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
Formula:C16 H15 N4 O4 S
SMILES:O=[S+](=O)Oc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
InChi:InChI=1S/C16H15N4O4S/c21-25(22)24-12-3-1-2-11(8-12)13-9-17-15-14(13)16(19-10-18-15)20-4-6-23-7-5-20/h1-3,8-10H,4-7H2,(H,17,18,19)/q+1
Definition date:2023-05-23
Last modified:2024-04-12
Release date:2024-04-17
Identifier:4-[5-[3-[bis(oxidanylidene)-$l^{5}-sulfanyl]oxyphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
II1
II1
Name:Aspergillomarasmine A
Formula:C10 H17 N3 O8
SMILES:NC(CNC(CNC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChi:InChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5-,6-/m0/s1
Synonyms:N-[(2S)-2-{[(2S)-2-amino-2-carboxyethyl]amino}-2-carboxyethyl]-L-aspartic acid
Definition date:2023-05-04
Last modified:2024-04-05
Release date:2024-04-10
Identifier:N-[(2S)-2-{[(2S)-2-amino-2-carboxyethyl]amino}-2-carboxyethyl]-L-aspartic acid
A1H69
A1H69
Name:[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate
Formula:C21 H35 N O4 S
SMILES:CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](N)(=O)=O
InChi:InChI=1S/C21H35NO4S/c1-13(23)17-6-7-18-16-5-4-14-12-15(26-27(22,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3,(H2,22,24,25)/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1
Definition date:2024-03-28
Last modified:2024-04-05
Release date:2024-04-10
Identifier:[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate
A1HZ2
A1HZ2
Name:(5~{S})-3-(2,3,4-trimethoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
Formula:C16 H18 N2 O6
SMILES:COc1ccc(C2=NO[C]3(CCC(=O)NC3=O)C2)c(OC)c1OC
InChi:InChI=1S/C16H18N2O6/c1-21-11-5-4-9(13(22-2)14(11)23-3)10-8-16(24-18-10)7-6-12(19)17-15(16)20/h4-5H,6-8H2,1-3H3,(H,17,19,20)/t16-/m0/s1
Definition date:2023-12-12
Last modified:2024-04-05
Release date:2024-04-10
Identifier:(5~{S})-3-(2,3,4-trimethoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
A1HZ3
A1HZ3
Name:(5~{S})-3-(2-nitrophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
Formula:C13 H11 N3 O5
SMILES:O=C1CC[C]2(CC(=NO2)c3ccccc3[N](=O)=O)C(=O)N1
InChi:InChI=1S/C13H11N3O5/c17-11-5-6-13(12(18)14-11)7-9(15-21-13)8-3-1-2-4-10(8)16(19)20/h1-4H,5-7H2,(H,14,17,18)/t13-/m0/s1
Definition date:2023-12-12
Last modified:2024-04-05
Release date:2024-04-10
Identifier:(5~{S})-3-(2-nitrophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
A1HZ6
A1HZ6
Name:(5~{S})-3-(2-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
Formula:C14 H14 N2 O4
SMILES:COc1ccccc1C2=NO[C]3(CCC(=O)NC3=O)C2
InChi:InChI=1S/C14H14N2O4/c1-19-11-5-3-2-4-9(11)10-8-14(20-16-10)7-6-12(17)15-13(14)18/h2-5H,6-8H2,1H3,(H,15,17,18)/t14-/m0/s1
Definition date:2023-12-13
Last modified:2024-04-05
Release date:2024-04-10
Identifier:(5~{S})-3-(2-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
A1HZ7
A1HZ7
Name:(5~{S})-3-(2-chlorophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
Formula:C13 H11 Cl N2 O3
SMILES:Clc1ccccc1C2=NO[C]3(CCC(=O)NC3=O)C2
InChi:InChI=1S/C13H11ClN2O3/c14-9-4-2-1-3-8(9)10-7-13(19-16-10)6-5-11(17)15-12(13)18/h1-4H,5-7H2,(H,15,17,18)/t13-/m0/s1
Definition date:2023-12-13
Last modified:2024-04-05
Release date:2024-04-10
Identifier:(5~{S})-3-(2-chlorophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
A1LVT
A1LVT
Name:5-amino-2-((6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino)-8-(2-(trifluoromethyl)benzyl)pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:C26 H25 F3 N6 O2
SMILES:COc1cc2CCN(C)Cc2cc1Nc3ncc4C(=CC(=O)N(Cc5ccccc5C(F)(F)F)c4n3)N
InChi:InChI=1S/C26H25F3N6O2/c1-34-8-7-15-10-22(37-2)21(9-17(15)13-34)32-25-31-12-18-20(30)11-23(36)35(24(18)33-25)14-16-5-3-4-6-19(16)26(27,28)29/h3-6,9-12H,7-8,13-14,30H2,1-2H3,(H,31,32,33)
Definition date:2024-01-05
Last modified:2024-04-05
Release date:2024-04-10
Identifier:5-azanyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl)amino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
A1LVW
A1LVW
Name:Lys01
Formula:C23 H23 Cl2 N5
SMILES:CN(CCNc1ccnc2cc(Cl)ccc12)CCNc3ccnc4cc(Cl)ccc34
InChi:InChI=1S/C23H23Cl2N5/c1-30(12-10-28-20-6-8-26-22-14-16(24)2-4-18(20)22)13-11-29-21-7-9-27-23-15-17(25)3-5-19(21)23/h2-9,14-15H,10-13H2,1H3,(H,26,28)(H,27,29)
Synonyms:~{N}-(7-chloranylquinolin-4-yl)-~{N}'-[2-[(7-chloranylquinolin-4-yl)amino]ethyl]-~{N}'-methyl-ethane-1,2-diamine
Definition date:2024-01-09
Last modified:2024-04-05
Release date:2024-04-10
Identifier:~{N}-(7-chloranylquinolin-4-yl)-~{N}'-[2-[(7-chloranylquinolin-4-yl)amino]ethyl]-~{N}'-methyl-ethane-1,2-diamine
A1AIO
A1AIO
Name:beta-L-glucofuranose
Formula:C6 H12 O6
SMILES:OC1C(OC(O)C1O)C(O)CO
InChi:InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1
Definition date:2024-03-21
Last modified:2024-04-05
Release date:2024-04-10
Identifier:beta-L-glucofuranose
ILR
ILR
Name:Spiroimine (+)-4 R
Formula:C13 H21 N O2
SMILES:CC1=NCCC[C]12CCCCC23OCCO3
InChi:InChI=1S/C13H21NO2/c1-11-12(6-4-8-14-11)5-2-3-7-13(12)15-9-10-16-13/h2-10H2,1H3/t12-/m1/s1
Synonyms:(6~{R})-7-methyl-1,4-dioxa-8-azadispiro[4.0.5^{6}.4^{5}]pentadec-7-ene
Definition date:2023-08-01
Last modified:2024-03-29
Release date:2024-04-03
Identifier:(6~{R})-7-methyl-1,4-dioxa-8-azadispiro[4.0.5^{6}.4^{5}]pentadec-7-ene
A1H2K
A1H2K
Name:7.10 monoacylglycerol (S-form)
Formula:C20 H38 O4
SMILES:CCCCCCCCCC=CCCCCCC(=O)OC[CH](O)CO
InChi:InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h10-11,19,21-22H,2-9,12-18H2,1H3/b11-10+/t19-/m0/s1
Synonyms:[(2S)-2,3-bis(oxidanyl)propyl] (E)-heptadec-7-enoate
Definition date:2024-01-19
Last modified:2024-03-29
Release date:2024-04-03
Identifier:[(2~{S})-2,3-bis(oxidanyl)propyl] (~{E})-heptadec-7-enoate
BYW
BYW
Name:2-hydroxy-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-2-methylpropanamide
Formula:C18 H17 F3 N2 O4
SMILES:Fc1cc(cc(F)c1F)c1ccc(cc1)C(NC(=O)C(C)(C)O)C(=O)NO
InChi:InChI=1S/C18H17F3N2O4/c1-18(2,26)17(25)22-15(16(24)23-27)10-5-3-9(4-6-10)11-7-12(19)14(21)13(20)8-11/h3-8,15,26-27H,1-2H3,(H,22,25)(H,23,24)/t15-/m1/s1
Definition date:2023-04-24
Last modified:2024-03-29
Release date:2024-04-03
Identifier:2-hydroxy-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-2-methylpropanamide

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