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WGA
WGA
Name:(3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
Formula:C11 H15 F N2 O
SMILES:c2ccnc(N1CC(C(C)(C1)C)O)c2F
InChi:InChI=1S/C11H15FN2O/c1-11(2)7-14(6-9(11)15)10-8(12)4-3-5-13-10/h3-5,9,15H,6-7H2,1-2H3/t9-/m1/s1
Definition date:2020-10-29
Last modified:2020-11-20
Release date:2020-11-25
Identifier:(3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
WGD
WGD
Name:1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine
Formula:C10 H16 F N3 S
SMILES:n1c(C)scc1CN2CC(F)CC2CN
InChi:InChI=1S/C10H16FN3S/c1-7-13-9(6-15-7)5-14-4-8(11)2-10(14)3-12/h6,8,10H,2-5,12H2,1H3/t8-,10-/m0/s1
Definition date:2020-10-29
Last modified:2020-11-20
Release date:2020-11-25
Identifier:1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine
WUV
WUV
Name:5'-thiothymidine
Formula:C10 H14 N2 O4 S
SMILES:C(S)C2C(CC(N1C(NC(C(C)=C1)=O)=O)O2)O
InChi:InChI=1S/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(4-17)16-8/h3,6-8,13,17H,2,4H2,1H3,(H,11,14,15)/t6-,7+,8+/m0/s1
Definition date:2020-11-17
Last modified:2020-11-20
Release date:2020-11-25
Identifier:5'-thiothymidine
GS0
GS0
Name:Bacteriochlorophyll A isomer
Formula:C55 H74 Mg N4 O6
SMILES:CC[CH]1[CH](C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C(C)=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
InChi:InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3
Definition date:2020-08-07
Last modified:2020-11-20
Release date:2020-11-25
FGU
FGU
Name:S-(2-acetamidoethyl) (2S)-2-azanyl-4-methyl-pentanethioate
Formula:C10 H20 N2 O2 S
SMILES:CC(C)C[CH](N)C(=O)SCCNC(C)=O
InChi:InChI=1S/C10H20N2O2S/c1-7(2)6-9(11)10(14)15-5-4-12-8(3)13/h7,9H,4-6,11H2,1-3H3,(H,12,13)/t9-/m0/s1
Definition date:2020-05-12
Last modified:2020-11-20
Release date:2020-11-25
Identifier:~{S}-(2-acetamidoethyl) (2~{S})-2-azanyl-4-methyl-pentanethioate
FJ0
FJ0
Name:2-(2-methylpyridin-4-yl)-N-[2-morpholin-4-yl-5-[(3R)-3-oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-oxazole-4-carboxamide
Formula:C24 H25 N7 O5
SMILES:Cc1cc(ccn1)c2occ(n2)C(=O)Nc3cc4oc(nc4nc3N5CC[CH](O)C5)N6CCOCC6
InChi:InChI=1S/C24H25N7O5/c1-14-10-15(2-4-25-14)23-27-18(13-35-23)22(33)26-17-11-19-20(28-21(17)31-5-3-16(32)12-31)29-24(36-19)30-6-8-34-9-7-30/h2,4,10-11,13,16,32H,3,5-9,12H2,1H3,(H,26,33)/t16-/m1/s1
Definition date:2020-05-14
Last modified:2020-11-20
Release date:2020-11-25
Identifier:2-(2-methylpyridin-4-yl)-~{N}-[2-morpholin-4-yl-5-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-oxazole-4-carboxamide
FJ9
FJ9
Name:N-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-4-yl-pyridine-2-carboxamide
Formula:C22 H19 N5 O3
SMILES:O=C(Nc1ccc2nc(oc2c1)N3CCOCC3)c4cccc(n4)c5ccncc5
InChi:InChI=1S/C22H19N5O3/c28-21(19-3-1-2-17(25-19)15-6-8-23-9-7-15)24-16-4-5-18-20(14-16)30-22(26-18)27-10-12-29-13-11-27/h1-9,14H,10-13H2,(H,24,28)
Definition date:2020-05-14
Last modified:2020-11-20
Release date:2020-11-25
Identifier:~{N}-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-4-yl-pyridine-2-carboxamide
E83
E83
Name:2-[[3-[(2E)-2-[1,3-bis(oxidanylidene)-1-phenyl-butan-2-ylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
Formula:C23 H19 N3 O6 S
SMILES:CC(=O)C(=NNc1cccc(c1)[S](=O)(=O)Nc2ccccc2C(O)=O)C(=O)c3ccccc3
InChi:InChI=1S/C23H19N3O6S/c1-15(27)21(22(28)16-8-3-2-4-9-16)25-24-17-10-7-11-18(14-17)33(31,32)26-20-13-6-5-12-19(20)23(29)30/h2-14,24,26H,1H3,(H,29,30)/b25-21+
Definition date:2019-11-19
Last modified:2020-11-20
Release date:2020-11-25
Identifier:2-[[3-[(2~{E})-2-[1,3-bis(oxidanylidene)-1-phenyl-butan-2-ylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
E9R
E9R
Name:(2~{S})-6-[4-(hydroxymethyl)-3-oxidanyl-pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid
Formula:C20 H25 N2 O6
SMILES:OCc1cc[n+](CCCC[CH](NC(=O)OCc2ccccc2)C(O)=O)cc1O
InChi:InChI=1S/C20H24N2O6/c23-13-16-9-11-22(12-18(16)24)10-5-4-8-17(19(25)26)21-20(27)28-14-15-6-2-1-3-7-15/h1-3,6-7,9,11-12,17,23H,4-5,8,10,13-14H2,(H2-,21,24,25,26,27)/p+1/t17-/m0/s1
Definition date:2019-11-26
Last modified:2020-11-20
Release date:2020-11-25
Identifier:(2~{S})-6-[4-(hydroxymethyl)-3-oxidanyl-pyridin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)hexanoic acid
K2R
K2R
Name:3-[3-[9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]phenyl]propanoic acid
Formula:C19 H21 N4 O9 P
SMILES:O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c2ncnc3c4cccc(CCC(O)=O)c4
InChi:InChI=1S/C19H21N4O9P/c24-13(25)5-4-10-2-1-3-11(6-10)14-15-18(21-8-20-14)23(9-22-15)19-17(27)16(26)12(32-19)7-31-33(28,29)30/h1-3,6,8-9,12,16-17,19,26-27H,4-5,7H2,(H,24,25)(H2,28,29,30)/t12-,16-,17-,19-/m1/s1
Definition date:2020-05-25
Last modified:2020-11-20
Release date:2020-11-25
Identifier:3-[3-[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]phenyl]propanoic acid
EHL
EHL
Name:5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide
Formula:C14 H10 N4 O4 S
SMILES:Cc1onc(c2ccccc2)c1C(=O)Nc3sc(cn3)[N+]([O-])=O
InChi:InChI=1S/C14H10N4O4S/c1-8-11(12(17-22-8)9-5-3-2-4-6-9)13(19)16-14-15-7-10(23-14)18(20)21/h2-7H,1H3,(H,15,16,19)
Definition date:2019-12-24
Last modified:2020-11-20
Release date:2020-11-25
Identifier:5-methyl-~{N}-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide
ER0
ER0
Name:[(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate
Formula:C26 H52 O5
SMILES:CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(=O)OC[CH](O)[CH](O)CO
InChi:InChI=1S/C26H52O5/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-9-17-26(30)31-19-25(29)24(28)18-27/h20-25,27-29H,6-19H2,1-5H3/t21-,22-,23-,24+,25-/m1/s1
Definition date:2020-01-16
Last modified:2020-11-20
Release date:2020-11-25
Identifier:[(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate
GT3
GT3
Name:2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-N-[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]ethanamide
Formula:C11 H16 N6 O4
SMILES:C[CH](O)[CH](CO)NC(=O)Cn1cnc2C(=O)NC(=Nc12)N
InChi:InChI=1S/C11H16N6O4/c1-5(19)6(3-18)14-7(20)2-17-4-13-8-9(17)15-11(12)16-10(8)21/h4-6,18-19H,2-3H2,1H3,(H,14,20)(H3,12,15,16,21)/t5-,6-/m1/s1
Definition date:2020-04-03
Last modified:2020-11-20
Release date:2020-11-25
Identifier:2-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-~{N}-[(2~{R},3~{R})-1,3-bis(oxidanyl)butan-2-yl]ethanamide
N9N
N9N
Name:(4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone
Formula:C13 H10 O5
SMILES:Oc1ccc(cc1)C(=O)c2ccc(O)c(O)c2O
InChi:InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H
Definition date:2019-11-19
Last modified:2020-11-20
Release date:2020-11-25
Identifier:(4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone
EXF
EXF
Name:N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
Formula:C20 H25 F2 N7 O2
SMILES:CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[CH](F)C(C)(C)O
InChi:InChI=1S/C20H25F2N7O2/c1-11(2)26-14-7-16(27-18-13(21)10-29-17(28-18)5-6-25-29)23-8-12(14)19(30)24-9-15(22)20(3,4)31/h5-8,10-11,15,31H,9H2,1-4H3,(H,24,30)(H2,23,26,27,28)/t15-/m1/s1
Definition date:2020-02-14
Last modified:2020-11-20
Release date:2020-11-25
Identifier:~{N}-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
F26
F26
Name:2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,4-trimethyl-benzene
Formula:C40 H52
SMILES:CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C
InChi:InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+
Definition date:2020-03-17
Last modified:2020-11-20
Release date:2020-11-25
Identifier:2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,4-trimethyl-benzene
F39
F39
Name:[(2R,3S,4S,5R,6R)-6-[(10E,12E,14E)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dodecanoate
Formula:C58 H86 O7
SMILES:CCCCCCCCCCCC(=O)OC[CH]1O[CH](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc2c(C)ccc(C)c2C)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C58H86O7/c1-12-13-14-15-16-17-18-19-20-36-53(59)63-42-52-54(60)55(61)56(62)57(64-52)65-58(10,11)41-26-35-46(5)33-24-32-45(4)31-23-29-43(2)27-21-22-28-44(3)30-25-34-47(6)37-40-51-49(8)39-38-48(7)50(51)9/h21-25,27-34,37-40,52,54-57,60-62H,12-20,26,35-36,41-42H2,1-11H3/b22-21?,29-23+,30-25?,32-24+,40-37+,43-27+,44-28?,45-31+,46-33?,47-34-/t52-,54-,55+,56-,57-/m1/s1
Definition date:2020-03-18
Last modified:2020-11-20
Release date:2020-11-25
Identifier:[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(10~{E},12~{E},14~{E})-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dodecanoate
F6U
F6U
Name:[(2R,3R)-3-[2-(6-aminopurin-9-yl)ethanoylamino]-4-oxidanyl-butan-2-yl] dihydrogen phosphate
Formula:C11 H17 N6 O6 P
SMILES:C[CH](O[P](O)(O)=O)[CH](CO)NC(=O)Cn1cnc2c(N)ncnc12
InChi:InChI=1S/C11H17N6O6P/c1-6(23-24(20,21)22)7(3-18)16-8(19)2-17-5-15-9-10(12)13-4-14-11(9)17/h4-7,18H,2-3H2,1H3,(H,16,19)(H2,12,13,14)(H2,20,21,22)/t6-,7-/m1/s1
Definition date:2020-04-03
Last modified:2020-11-20
Release date:2020-11-25
Identifier:[(2~{R},3~{R})-3-[2-(6-aminopurin-9-yl)ethanoylamino]-4-oxidanyl-butan-2-yl] dihydrogen phosphate
F6X
F6X
Name:[(2R,3R)-3-[2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)ethanoylamino]-4-oxidanyl-butan-2-yl] dihydrogen phosphate
Formula:C10 H17 N4 O7 P
SMILES:C[CH](O[P](O)(O)=O)[CH](CO)NC(=O)CN1C=CC(=NC1=O)N
InChi:InChI=1S/C10H17N4O7P/c1-6(21-22(18,19)20)7(5-15)12-9(16)4-14-3-2-8(11)13-10(14)17/h2-3,6-7,15H,4-5H2,1H3,(H,12,16)(H2,11,13,17)(H2,18,19,20)/t6-,7-/m1/s1
Definition date:2020-04-03
Last modified:2020-11-20
Release date:2020-11-25
Identifier:[(2~{R},3~{R})-3-[2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)ethanoylamino]-4-oxidanyl-butan-2-yl] dihydrogen phosphate
F73
F73
Name:[(2R,3R)-3-[2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)ethanoylamino]-4-oxidanyl-butan-2-yl] dihydrogen phosphate
Formula:C11 H17 N6 O7 P
SMILES:C[CH](O[P](O)(O)=O)[CH](CO)NC(=O)Cn1cnc2C(=O)NC(=Nc12)N
InChi:InChI=1S/C11H17N6O7P/c1-5(24-25(21,22)23)6(3-18)14-7(19)2-17-4-13-8-9(17)15-11(12)16-10(8)20/h4-6,18H,2-3H2,1H3,(H,14,19)(H2,21,22,23)(H3,12,15,16,20)/t5-,6-/m1/s1
Definition date:2020-04-03
Last modified:2020-11-20
Release date:2020-11-25
Identifier:[(2~{R},3~{R})-3-[2-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)ethanoylamino]-4-oxidanyl-butan-2-yl] dihydrogen phosphate
F7O
F7O
Name:[(2R)-2-[2-(6-aminopurin-9-yl)ethanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
Formula:C10 H15 N6 O6 P
SMILES:Nc1ncnc2n(CC(=O)N[CH](CO)CO[P](O)(O)=O)cnc12
InChi:InChI=1S/C10H15N6O6P/c11-9-8-10(13-4-12-9)16(5-14-8)1-7(18)15-6(2-17)3-22-23(19,20)21/h4-6,17H,1-3H2,(H,15,18)(H2,11,12,13)(H2,19,20,21)/t6-/m1/s1
Definition date:2020-04-07
Last modified:2020-11-20
Release date:2020-11-25
Identifier:[(2~{R})-2-[2-(6-aminopurin-9-yl)ethanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
F7R
F7R
Name:[(2R)-2-[2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)ethanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
Formula:C9 H15 N4 O7 P
SMILES:NC1=NC(=O)N(CC(=O)N[CH](CO)CO[P](O)(O)=O)C=C1
InChi:InChI=1S/C9H15N4O7P/c10-7-1-2-13(9(16)12-7)3-8(15)11-6(4-14)5-20-21(17,18)19/h1-2,6,14H,3-5H2,(H,11,15)(H2,10,12,16)(H2,17,18,19)/t6-/m1/s1
Definition date:2020-04-07
Last modified:2020-11-20
Release date:2020-11-25
Identifier:[(2~{R})-2-[2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)ethanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
F7U
F7U
Name:2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-N-[1,3-bis(oxidanyl)propan-2-yl]ethanamide
Formula:C10 H14 N6 O4
SMILES:NC1=Nc2n(CC(=O)NC(CO)CO)cnc2C(=O)N1
InChi:InChI=1S/C10H14N6O4/c11-10-14-8-7(9(20)15-10)12-4-16(8)1-6(19)13-5(2-17)3-18/h4-5,17-18H,1-3H2,(H,13,19)(H3,11,14,15,20)
Definition date:2020-04-07
Last modified:2020-11-20
Release date:2020-11-25
Identifier:2-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-~{N}-[1,3-bis(oxidanyl)propan-2-yl]ethanamide
F7X
F7X
Name:[(2R)-2-[2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)ethanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
Formula:C10 H15 N6 O7 P
SMILES:NC1=Nc2n(CC(=O)N[CH](CO)CO[P](O)(O)=O)cnc2C(=O)N1
InChi:InChI=1S/C10H15N6O7P/c11-10-14-8-7(9(19)15-10)12-4-16(8)1-6(18)13-5(2-17)3-23-24(20,21)22/h4-5,17H,1-3H2,(H,13,18)(H2,20,21,22)(H3,11,14,15,19)/t5-/m1/s1
Definition date:2020-04-07
Last modified:2020-11-20
Release date:2020-11-25
Identifier:[(2~{R})-2-[2-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)ethanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
QMH
QMH
Name:(2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid
Formula:C18 H27 N O4
SMILES:CCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(O)=O
InChi:InChI=1S/C18H27NO4/c1-4-5-6-7-12-23-15-10-8-14(9-11-15)17(20)19-16(13(2)3)18(21)22/h8-11,13,16H,4-7,12H2,1-3H3,(H,19,20)(H,21,22)/t16-/m0/s1
Definition date:2020-07-01
Last modified:2020-11-20
Release date:2020-11-25
Identifier:(2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid

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数据于2024-07-17公开中

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