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IB0
IB0
Name:(7-methyl-2,3-dihydroindol-1-yl)-(1,2,3-triazol-1-yl)methanone
Formula:C12 H12 N4 O
SMILES:Cc1cccc2CCN(C(=O)n3ccnn3)c12
InChi:InChI=1S/C12H12N4O/c1-9-3-2-4-10-5-7-15(11(9)10)12(17)16-8-6-13-14-16/h2-4,6,8H,5,7H2,1H3
Definition date:2022-06-24
Last modified:2024-11-29
Release date:2024-12-04
Identifier:(7-methyl-2,3-dihydroindol-1-yl)-(1,2,3-triazol-1-yl)methanone
K0O
K0O
Name:Aspterric Acid
Formula:C15 H22 O4
SMILES:CC(C)=C1CC[C]23CO[CH](C2)[C](O)(CC[CH]13)C(O)=O
InChi:InChI=1S/C15H22O4/c1-9(2)10-3-5-14-7-12(19-8-14)15(18,13(16)17)6-4-11(10)14/h11-12,18H,3-8H2,1-2H3,(H,16,17)/t11-,12+,14+,15+/m0/s1
Synonyms:(1~{S},5~{S},8~{R},9~{R})-8-oxidanyl-4-propan-2-ylidene-10-oxatricyclo[7.2.1.0^{1,5}]dodecane-8-carboxylic acid
Definition date:2022-09-02
Last modified:2024-11-29
Release date:2024-12-04
Identifier:(1~{S},5~{S},8~{R},9~{R})-8-oxidanyl-4-propan-2-ylidene-10-oxatricyclo[7.2.1.0^{1,5}]dodecane-8-carboxylic acid
X5U
X5U
Name:(S)-alpha-methyl-4-Iodophenylalanine
Formula:C10 H12 I N O2
SMILES:C[C](N)(Cc1ccc(I)cc1)C(O)=O
InChi:InChI=1S/C10H12INO2/c1-10(12,9(13)14)6-7-2-4-8(11)5-3-7/h2-5H,6,12H2,1H3,(H,13,14)/t10-/m0/s1
Synonyms:(2S)-2-azanyl-3-(4-iodophenyl)-2-methyl-propanoic acid
Definition date:2023-10-23
Last modified:2024-11-29
Release date:2024-12-04
Identifier:(2~{S})-2-azanyl-3-(4-iodophenyl)-2-methyl-propanoic acid
X7T
X7T
Name:1-{2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-{[(3R)-oxolan-3-yl]amino}-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl}ethan-1-one
Formula:C24 H29 F2 N5 O3
SMILES:Fc1ccc(OC2CCN(CC2)c2nc3CCN(Cc3nc2NC2CCOC2)C(C)=O)c(F)c1
InChi:InChI=1S/C24H29F2N5O3/c1-15(32)31-10-6-20-21(13-31)28-23(27-17-7-11-33-14-17)24(29-20)30-8-4-18(5-9-30)34-22-3-2-16(25)12-19(22)26/h2-3,12,17-18H,4-11,13-14H2,1H3,(H,27,28)/t17-/m1/s1
Definition date:2023-06-05
Last modified:2024-11-29
Release date:2024-12-04
Identifier:1-{2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-{[(3R)-oxolan-3-yl]amino}-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl}ethan-1-one
XY8
XY8
Name:3-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-7-methyl-N-(propan-2-yl)pyrido[3,4-b]pyrazin-2-amine
Formula:C22 H26 F2 N6
SMILES:CC(C)Nc1nc2cc(C)ncc2nc1N1CCN(Cc2ccc(F)cc2F)CC1
InChi:InChI=1S/C22H26F2N6/c1-14(2)26-21-22(28-20-12-25-15(3)10-19(20)27-21)30-8-6-29(7-9-30)13-16-4-5-17(23)11-18(16)24/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,26,27)
Definition date:2023-06-05
Last modified:2024-11-29
Release date:2024-12-04
Identifier:3-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-7-methyl-N-(propan-2-yl)pyrido[3,4-b]pyrazin-2-amine
Y86
Y86
Name:[(2~{R})-1-[(9~{Z},12~{Z},15~{E})-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxy-propan-2-yl] nonadecanoate
Formula:C40 H73 O8 P
SMILES:O=C(OC(COP(O)(O)=O)COC(=O)CCCCCCC/C=CC/C=CCC=CCC)CCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C40H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38H,3-5,7,9-11,13,15-17,19,21-37H2,1-2H3,(H2,43,44,45)/b8-6+,14-12-,20-18-/t38-/m1/s1
Definition date:2023-11-27
Last modified:2024-11-28
Release date:2024-11-27
Identifier:(2R)-1-{[(9Z,12Z,15E)-octadeca-9,12,15-trienoyl]oxy}-3-(phosphonooxy)propan-2-yl nonadecanoate
A1HZ9
A1HZ9
Name:[(4~{R},5~{S})-4-(aminomethyl)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boron
Formula:C7 H18 B N2 O5
SMILES:NC[CH](CCC[B](O)(O)O)[CH](N)C(O)=O
InChi:InChI=1S/C7H18BN2O5/c9-4-5(6(10)7(11)12)2-1-3-8(13,14)15/h5-6,13-15H,1-4,9-10H2,(H,11,12)/t5-,6+/m1/s1
Definition date:2023-12-14
Last modified:2024-11-27
Release date:2024-11-27
Identifier:[(4~{R},5~{S})-4-(aminomethyl)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boron
A1LZV
A1LZV
Name:Cdp-DG(16:0/16:0)
Formula:C44 H81 N3 O15 P2
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/t36-,37-,41-,42-,43-/m1/s1
Synonyms:1,2-dihexadecanoyl-sn-glycero-3-cytidine-5'-diphosphate
Definition date:2024-03-29
Last modified:2024-11-27
Release date:2024-11-20
Identifier:[(2~{R})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate
P7I
P7I
Name:(2-aminoethyl)phosphonic acid
Formula:C2 H8 N O3 P
SMILES:O=P(O)(O)CCN
InChi:InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
Definition date:2010-10-20
Last modified:2024-11-26
Identifier:(2-aminoethyl)phosphonic acid
MLA
MLA
Name:MALONIC ACID
Formula:C3 H4 O4
SMILES:O=C(O)CC(=O)O
InChi:InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
Synonyms:DICARBOXYLIC ACID C3
Definition date:2001-08-17
Last modified:2024-11-26
Identifier:propanedioic acid
ZRY
ZRY
Name:(1Z,3Z)-3-(2-phenylhydrazinylidene)-2,3-dihydro-1H-isoindol-1-imine
Formula:C14 H12 N4
SMILES:NC1=N/C(=NNc2ccccc2)c2ccccc12
InChi:InChI=1S/C14H12N4/c15-13-11-8-4-5-9-12(11)14(16-13)18-17-10-6-2-1-3-7-10/h1-9,17H,(H2,15,16,18)
Definition date:2021-05-28
Last modified:2024-11-25
Release date:2021-09-01
Identifier:(1Z)-1-(2-phenylhydrazinylidene)-1H-isoindol-3-amine
PCS
PCS
Name:PHENYLALANYLMETHYLCHLORIDE
Formula:C10 H12 Cl N O
SMILES:ClCC(=O)C(N)Cc1ccccc1
InChi:InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1
Definition date:2000-04-05
Last modified:2024-11-25
Identifier:(3S)-3-amino-1-chloro-4-phenylbutan-2-one
Y3H
Y3H
Name:~{O}3-~{tert}-butyl ~{O}1-prop-2-ynyl (1~{S},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
Formula:C16 H22 O5
SMILES:CC(C)(C)OC(=O)[CH]1C[C](C)(CCC1=O)C(=O)OCC#C
InChi:InChI=1S/C16H22O5/c1-6-9-20-14(19)16(5)8-7-12(17)11(10-16)13(18)21-15(2,3)4/h1,11H,7-10H2,2-5H3/t11-,16-/m0/s1
Definition date:2023-11-16
Last modified:2024-11-22
Release date:2024-11-27
Identifier:~{O}3-~{tert}-butyl ~{O}1-prop-2-ynyl (1~{S},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
ZKI
ZKI
Name:6,7-dichloro-N-[(3R)-oxolan-3-yl]-4-(pyridin-4-yl)phthalazin-1-amine
Formula:C17 H14 Cl2 N4 O
SMILES:Clc1cc2c(nnc(c3ccncc3)c2cc1Cl)NC1CCOC1
InChi:InChI=1S/C17H14Cl2N4O/c18-14-7-12-13(8-15(14)19)17(21-11-3-6-24-9-11)23-22-16(12)10-1-4-20-5-2-10/h1-2,4-5,7-8,11H,3,6,9H2,(H,21,23)/t11-/m1/s1
Definition date:2023-06-27
Last modified:2024-11-22
Release date:2024-11-27
Identifier:6,7-dichloro-N-[(3R)-oxolan-3-yl]-4-(pyridin-4-yl)phthalazin-1-amine
Y6K
Y6K
Name:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
Formula:C16 H22 O5
SMILES:COC(=O)[C]12C[CH](C(=C)C1)C(=O)[CH](C2)C(=O)OC(C)(C)C
InChi:InChI=1S/C16H22O5/c1-9-6-16(14(19)20-5)7-10(9)12(17)11(8-16)13(18)21-15(2,3)4/h10-11H,1,6-8H2,2-5H3/t10-,11-,16+/m1/s1
Definition date:2023-11-23
Last modified:2024-11-22
Release date:2024-11-27
Identifier:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
A1D5V
A1D5V
Name:(2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-19-azanyl-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid
Formula:C34 H59 N O15
SMILES:CCCC[CH](C)[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](C[CH](C)C[CH](O)CCCC[CH](O)C[CH](O)[CH](C)N)OC(=O)C[CH](CC(O)=O)C(O)=O
InChi:InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1
Synonyms:Fumonisin b1
Definition date:2024-02-01
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-19-azanyl-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid
A1D74
A1D74
Name:(2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-19-(hexacosanoylamino)-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid
Formula:C60 H109 N O16
SMILES:CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](C)[CH](O)C[CH](O)CCCC[CH](O)C[CH](C)C[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](C)CCCC
InChi:InChI=1S/C60H109NO16/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-36-53(65)61-46(5)51(64)43-50(63)35-32-31-34-49(62)37-44(3)38-52(76-56(70)41-47(59(72)73)39-54(66)67)58(45(4)33-9-7-2)77-57(71)42-48(60(74)75)40-55(68)69/h44-52,58,62-64H,6-43H2,1-5H3,(H,61,65)(H,66,67)(H,68,69)(H,72,73)(H,74,75)/t44-,45+,46-,47+,48+,49+,50+,51-,52-,58+/m0/s1
Definition date:2024-04-29
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-19-(hexacosanoylamino)-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid
YKW
YKW
Name:~{N}-(4-chlorophenyl)-2-(4-ethylpiperazin-1-yl)pteridin-4-amine
Formula:C18 H20 Cl N7
SMILES:CCN1CCN(CC1)c2nc(Nc3ccc(Cl)cc3)c4nccnc4n2
InChi:InChI=1S/C18H20ClN7/c1-2-25-9-11-26(12-10-25)18-23-16-15(20-7-8-21-16)17(24-18)22-14-5-3-13(19)4-6-14/h3-8H,2,9-12H2,1H3,(H,21,22,23,24)
Definition date:2023-12-05
Last modified:2024-11-22
Release date:2024-11-27
Identifier:~{N}-(4-chlorophenyl)-2-(4-ethylpiperazin-1-yl)pteridin-4-amine
Y7U
Y7U
Name:2',2'-Difluorodeoxyuridine
Formula:C9 H10 F2 N2 O5
SMILES:OC[CH]1O[CH](N2C=CC(=O)NC2=O)C(F)(F)[CH]1O
InChi:InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)
Synonyms:1-[(2~{R},4~{R},5~{R})-3,3-bis(fluoranyl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidine-2,4-dione
Definition date:2023-11-27
Last modified:2024-11-22
Release date:2024-11-27
Identifier:1-[(2~{R},4~{R},5~{R})-3,3-bis(fluoranyl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidine-2,4-dione
Y8F
Y8F
Name:[(2~{S})-1-dodecanoyloxy-3-phosphonooxy-propan-2-yl] tridecanoate
Formula:C28 H55 O8 P
SMILES:CCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCC)CO[P](O)(O)=O
InChi:InChI=1S/C28H55O8P/c1-3-5-7-9-11-13-15-17-19-21-23-28(30)36-26(25-35-37(31,32)33)24-34-27(29)22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H2,31,32,33)/t26-/m0/s1
Definition date:2023-11-27
Last modified:2024-11-22
Release date:2024-11-27
Identifier:[(2~{S})-1-dodecanoyloxy-3-phosphonooxy-propan-2-yl] tridecanoate
YLW
YLW
Name:2,5-bis(fluoranyl)pyridine-3-carbonitrile
Formula:C6 H2 F2 N2
SMILES:Fc1cnc(F)c(c1)C#N
InChi:InChI=1S/C6H2F2N2/c7-5-1-4(2-9)6(8)10-3-5/h1,3H
Definition date:2023-12-05
Last modified:2024-11-22
Release date:2024-11-27
Identifier:2,5-bis(fluoranyl)pyridine-3-carbonitrile
YM0
YM0
Name:3-azanylpyrazine-2,6-dicarbonitrile
Formula:C6 H3 N5
SMILES:Nc1ncc(nc1C#N)C#N
InChi:InChI=1S/C6H3N5/c7-1-4-3-10-6(9)5(2-8)11-4/h3H,(H2,9,10)
Definition date:2023-12-05
Last modified:2024-11-22
Release date:2024-11-27
Identifier:3-azanylpyrazine-2,6-dicarbonitrile
YAL
YAL
Name:(4~{S})-6-[(2-chloranyl-4-methyl-phenyl)amino]-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxidanylidene-hexanoic acid
Formula:C28 H37 Cl N2 O4
SMILES:Cc1ccc(NC(=O)C[CH](CCC(O)=O)c2noc([CH]3C[CH](C3)CC(C)(C)C)c2C4CC4)c(Cl)c1
InChi:InChI=1S/C28H37ClN2O4/c1-16-5-9-22(21(29)11-16)30-23(32)14-19(8-10-24(33)34)26-25(18-6-7-18)27(35-31-26)20-12-17(13-20)15-28(2,3)4/h5,9,11,17-20H,6-8,10,12-15H2,1-4H3,(H,30,32)(H,33,34)/t17-,19-,20+/m0/s1
Definition date:2023-11-28
Last modified:2024-11-22
Release date:2024-11-27
Identifier:(4~{S})-6-[(2-chloranyl-4-methyl-phenyl)amino]-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxidanylidene-hexanoic acid
A1IHW
A1IHW
Name:4-[11-(4-cyanophenyl)-1,5-bis($l^{1}-oxidanyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{5},5$l^{5}-diruthenatricyclo[3.3.3.0^{1,5}]undecan-9-yl]benzenecarbonitrile
Formula:C19 H20 N4 O6 Ru2
SMILES:C[CH]1O[Ru]2(O)O[CH](C)O[Ru](O)(O1)N(CN2c3ccc(cc3)C#N)c4ccc(cc4)C#N
InChi:InChI=1S/C15H10N4.2C2H4O2.2H2O.2Ru/c16-9-12-1-5-14(6-2-12)18-11-19-15-7-3-13(10-17)4-8-15
Definition date:2024-07-09
Last modified:2024-11-22
Release date:2024-11-27
Identifier:4-[11-(4-cyanophenyl)-3,7-dimethyl-1,5-bis(oxidanyl)-2,4,6,8-tetraoxa-9,11-diaza-1$l^{5},5$l^{5}-diruthenatricyclo[3.3.3.0^{1,5}]undecan-9-yl]benzenecarbonitrile
A1IJO
A1IJO
Name:1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid
Formula:C21 H17 F3 N2 O5
SMILES:COc1ccc(cc1)N2C=C(C(O)=O)C(=O)N(Cc3cccc(c3C)C(F)(F)F)C2=O
InChi:InChI=1S/C21H17F3N2O5/c1-12-13(4-3-5-17(12)21(22,23)24)10-26-18(27)16(19(28)29)11-25(20(26)30)14-6-8-15(31-2)9-7-14/h3-9,11H,10H2,1-2H3,(H,28,29)
Definition date:2024-08-01
Last modified:2024-11-22
Release date:2024-11-27
Identifier:1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid

238582

数据于2025-07-09公开中

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