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0I2
0I2
Name:(4~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]oxepane-4-carboxamide
Formula:C19 H23 N3 O2 S
SMILES:NC(=N)c1sc(CNC(=O)[CH]2CCCOCC2)c(c1)c3ccccc3
InChi:InChI=1S/C19H23N3O2S/c20-18(21)16-11-15(13-5-2-1-3-6-13)17(25-16)12-22-19(23)14-7-4-9-24-10-8-14/h1-3,5-6,11,14H,4,7-10,12H2,(H3,20,21)(H,22,23)/t14-/m0/s1
Definition date:2021-06-07
Last modified:2022-06-17
Release date:2022-06-22
Identifier:(4~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]oxepane-4-carboxamide
0IC
0IC
Name:4-[(2S)-2-oxidanyl-3-(3,4,5-trimethoxyphenyl)tellanyl-propyl]selanylbenzenesulfonamide
Formula:C18 H23 N O6 S Se Te
SMILES:COc1cc([Te]C[CH](O)C[Se]c2ccc(cc2)[S](N)(=O)=O)cc(OC)c1OC
InChi:InChI=1S/C18H23NO6SSeTe/c1-23-16-8-15(9-17(24-2)18(16)25-3)28-11-12(20)10-27-14-6-4-13(5-7-14)26(19,21)22/h4-9,12,20H,10-11H2,1-3H3,(H2,19,21,22)/t12-/m0/s1
Synonyms:4-((2-hydroxy-3-((3,4,5-trimethoxyphenyl)tellanyl)propyl)selanyl)benzenesulfonamide
Definition date:2021-06-07
Last modified:2022-06-17
Release date:2022-06-22
Identifier:4-[(2~{S})-2-oxidanyl-3-(3,4,5-trimethoxyphenyl)tellanyl-propyl]selanylbenzenesulfonamide
0IG
0IG
Name:~{N}-[4-[4-[(azanylidene-$l^{4}-azanylidene)amino]phenyl]-1,3-thiazol-2-yl]-2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanamide
Formula:C18 H16 N9 O3 S
SMILES:CN1C(=O)N(C)c2ncn(CC(=O)Nc3scc(n3)c4ccc(cc4)N=[N+]=N)c2C1=O
InChi:InChI=1S/C18H15N9O3S/c1-25-15-14(16(29)26(2)18(25)30)27(9-20-15)7-13(28)22-17-21-12(8-31-17)10-3-5-11(6-4-10)23-24-19/h3-6,8-9,19H,7H2,1-2H3/p+1
Definition date:2021-06-07
Last modified:2022-06-17
Release date:2022-06-22
Identifier:azanylidene-[4-[2-[2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoylamino]-1,3-thiazol-4-yl]phenyl]imino-azanium
HT9
HT9
Name:coproporphyrin III
Formula:C36 H38 N4 O8
SMILES:Cc1c(CCC(O)=O)c2[nH]c1cc3nc(cc4nc(cc5[nH]c(c2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C
InChi:InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
Definition date:2021-02-01
Last modified:2022-06-17
Release date:2022-06-22
Identifier:3-[(1~{Z},14~{Z})-8,13,18-tris(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
HWP
HWP
Name:[(E,2S,3R)-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Formula:C39 H79 N2 O6 P
SMILES:CCCCCCCCCCCCCCCC(=O)N[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC
InChi:InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1
Synonyms:N-Palmitoylsphingomyelin
Definition date:2022-05-27
Last modified:2022-06-17
Release date:2022-06-22
Identifier:[(~{E},2~{S},3~{R})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
0V1
0V1
Name:(2~{S})-butane-1,2,4-triol
Formula:C4 H10 O3
SMILES:OCC[CH](O)CO
InChi:InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m0/s1
Synonyms:(S)-1,2,4-butanentriol
Definition date:2021-06-09
Last modified:2022-06-17
Release date:2022-06-22
Identifier:(2~{S})-butane-1,2,4-triol
2I2
2I2
Name:pentadecaoxodiphosphopentatungstate
Formula:H10 O23 P2 W5
SMILES:O[W]123(O)O[P]4(=O)[O+]5[W]6(O)(O)(O[P]7(=O)[O+]1[W]8(O)(O)(O2)O[W]9(O)(O)(O[W]5(O)(O)(O6)[O+]79)[O+]48)O3
InChi:InChI=1S/2HO4P.10H2O.5O.5W/c2*1-5(2,3)4
Definition date:2021-06-15
Last modified:2022-06-17
Release date:2022-06-22
C3U
C3U
Name:1-chloranyl-2-methyl-benzene
Formula:C7 H7 Cl
SMILES:Cc1ccccc1Cl
InChi:InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
Synonyms:1-Chloro-2-methylbenzene
Definition date:2019-04-10
Last modified:2022-06-17
Release date:2022-06-22
Identifier:1-chloranyl-2-methyl-benzene
C4O
C4O
Name:1-chloranyl-4-methyl-benzene
Formula:C7 H7 Cl
SMILES:Cc1ccc(Cl)cc1
InChi:InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
Synonyms:1-chloro-4-methylbenzene
Definition date:2019-04-10
Last modified:2022-06-17
Release date:2022-06-22
Identifier:1-chloranyl-4-methyl-benzene
C4U
C4U
Name:1-chloranyl-3-methyl-benzene
Formula:C7 H7 Cl
SMILES:Cc1cccc(Cl)c1
InChi:InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
Synonyms:1-chloro-3-methylbenzene
Definition date:2019-04-10
Last modified:2022-06-17
Release date:2022-06-22
Identifier:1-chloranyl-3-methyl-benzene
C5O
C5O
Name:1-bromanyl-4-methyl-benzene
Formula:C7 H7 Br
SMILES:Cc1ccc(Br)cc1
InChi:InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
Synonyms:1-bromo-4-methylbenzene
Definition date:2019-04-10
Last modified:2022-06-17
Release date:2022-06-22
Identifier:1-bromanyl-4-methyl-benzene
09W
09W
Name:~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
Formula:C21 H19 N3 O2 S
SMILES:NC(=N)c1sc(CNC(=O)c2cccc3CCOc23)c(c1)c4ccccc4
InChi:InChI=1S/C21H19N3O2S/c22-20(23)17-11-16(13-5-2-1-3-6-13)18(27-17)12-24-21(25)15-8-4-7-14-9-10-26-19(14)15/h1-8,11H,9-10,12H2,(H3,22,23)(H,24,25)
Definition date:2021-06-03
Last modified:2022-06-17
Release date:2022-06-22
Identifier:~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
0B7
0B7
Name:~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-1~{H}-indole-6-carboxamide
Formula:C21 H18 N4 O S
SMILES:NC(=N)c1sc(CNC(=O)c2ccc3cc[nH]c3c2)c(c1)c4ccccc4
InChi:InChI=1S/C21H18N4OS/c22-20(23)18-11-16(13-4-2-1-3-5-13)19(27-18)12-25-21(26)15-7-6-14-8-9-24-17(14)10-15/h1-11,24H,12H2,(H3,22,23)(H,25,26)
Definition date:2021-06-03
Last modified:2022-06-17
Release date:2022-06-22
Identifier:~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-1~{H}-indole-6-carboxamide
0BL
0BL
Name:(2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
Formula:C22 H21 N3 O2 S
SMILES:C[CH]1[CH](Oc2ccccc12)C(=O)NCc3sc(cc3c4ccccc4)C(N)=N
InChi:InChI=1S/C22H21N3O2S/c1-13-15-9-5-6-10-17(15)27-20(13)22(26)25-12-19-16(11-18(28-19)21(23)24)14-7-3-2-4-8-14/h2-11,13,20H,12H2,1H3,(H3,23,24)(H,25,26)/t13-,20-/m0/s1
Definition date:2021-06-04
Last modified:2022-06-17
Release date:2022-06-22
Identifier:(2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
0BS
0BS
Name:2-(1,3-benzodioxol-5-yl)-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]ethanamide
Formula:C21 H19 N3 O3 S
SMILES:NC(=N)c1sc(CNC(=O)Cc2ccc3OCOc3c2)c(c1)c4ccccc4
InChi:InChI=1S/C21H19N3O3S/c22-21(23)18-10-15(14-4-2-1-3-5-14)19(28-18)11-24-20(25)9-13-6-7-16-17(8-13)27-12-26-16/h1-8,10H,9,11-12H2,(H3,22,23)(H,24,25)
Definition date:2021-06-04
Last modified:2022-06-17
Release date:2022-06-22
Identifier:2-(1,3-benzodioxol-5-yl)-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]ethanamide
8IZ
8IZ
Name:5-[(2S,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-pyrimidine-2,4-dione
Formula:C10 H14 N2 O6
SMILES:CN1C=C([CH]2O[CH](CO)[CH](O)[CH]2O)C(=O)NC1=O
InChi:InChI=1S/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,8+/m1/s1
Definition date:2021-12-17
Last modified:2022-06-17
Release date:2022-06-22
Identifier:5-[(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-pyrimidine-2,4-dione
5VP
5VP
Name:4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
Formula:C19 H14 Cl N3 O S
SMILES:Oc1ccc(cc1)CNc1nc(Cl)nc2scc(c12)c1ccccc1
InChi:InChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-6-8-14(24)9-7-12)16-15(11-25-18(16)23-19)13-4-2-1-3-5-13/h1-9,11,24H,10H2,(H,21,22,23)
Definition date:2021-07-23
Last modified:2022-06-17
Release date:2022-06-22
Identifier:4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
EMY
EMY
Name:S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate
Formula:C19 H16 Cl N3 O2 S
SMILES:Clc1nc(NCc2ccc(O)cc2)cc(SC(=O)Cc2ccccc2)n1
InChi:InChI=1S/C19H16ClN3O2S/c20-19-22-16(21-12-14-6-8-15(24)9-7-14)11-17(23-19)26-18(25)10-13-4-2-1-3-5-13/h1-9,11,24H,10,12H2,(H,21,22,23)
Definition date:2021-12-09
Last modified:2022-06-17
Release date:2022-06-22
Identifier:S-(2-chloro-6-{[(4-hydroxyphenyl)methyl]amino}pyrimidin-4-yl) phenylethanethioate
1K1
1K1
Name:[(2R)-1-[[(2R)-3-[(2S)-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (E)-octadec-9-enoate
Formula:C46 H89 N2 O11 P
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)COC(=O)[CH](N)CCCCN)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C46H89N2O11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35-45(51)59-42(39-55-44(50)34-29-27-25-23-21-19-16-14-12-10-8-6-4-2)40-58-60(53,54)57-38-41(49)37-56-46(52)43(48)33-31-32-36-47/h17-18,41-43,49H,3-16,19-40,47-48H2,1-2H3,(H,53,54)/b18-17+/t41-,42-,43+/m1/s1
Definition date:2021-06-29
Last modified:2022-06-17
Release date:2022-06-22
Identifier:[(2~{R})-1-[[(2~{R})-3-[(2~{S})-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{E})-octadec-9-enoate
G7L
G7L
Name:N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide
Formula:C9 H9 F3 N2 O S
SMILES:CN(Cc1scc(n1)C(F)(F)F)C(=O)C=C
InChi:InChI=1S/C9H9F3N2OS/c1-3-8(15)14(2)4-7-13-6(5-16-7)9(10,11)12/h3,5H,1,4H2,2H3
Definition date:2020-08-04
Last modified:2022-06-17
Release date:2022-06-22
Identifier:~{N}-methyl-~{N}-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide
GAY
GAY
Name:3-ethanoyl-~{N}-[2-fluoranyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxy-indolizine-1-carboxamide
Formula:C22 H19 F N4 O3
SMILES:COc1ccn2c(cc(C(=O)Nc3cccc(c3F)c4cnn(C)c4)c2c1)C(C)=O
InChi:InChI=1S/C22H19FN4O3/c1-13(28)19-10-17(20-9-15(30-3)7-8-27(19)20)22(29)25-18-6-4-5-16(21(18)23)14-11-24-26(2)12-14/h4-12H,1-3H3,(H,25,29)
Definition date:2022-05-06
Last modified:2022-06-17
Release date:2022-06-22
Identifier:3-ethanoyl-~{N}-[2-fluoranyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxy-indolizine-1-carboxamide
GJ0
GJ0
Name:(2S)-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid
Formula:C16 H13 Br F2 N2 O4
SMILES:N[CH](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(O)=O
InChi:InChI=1S/C16H13BrF2N2O4/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24/h1-6,13H,7,20H2,(H,21,22)(H,23,24)/t13-/m0/s1
Synonyms:WAY-213613
Definition date:2022-05-13
Last modified:2022-06-17
Release date:2022-06-22
Identifier:(2~{S})-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid
GOR
GOR
Name:6-nitronaphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
Formula:C16 H9 N O6
SMILES:OC(=O)c1cc2OCOc2c3c4ccccc4cc(c13)[N+]([O-])=O
InChi:InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)
Definition date:2021-06-14
Last modified:2022-06-17
Release date:2022-06-22
Identifier:6-nitronaphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
QBT
QBT
Name:[(2R,3S,5R)-3-HYDROXY-5-[(5S)-5-METHYL-2,4-DIOXO-1,3-DIAZINAN-1-YL]OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
Formula:C10 H17 N2 O8 P
SMILES:C[CH]1CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
InChi:InChI=1S/C10H17N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h5-8,13H,2-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t5-,6-,7+,8+/m0/s1
Definition date:2010-12-08
Last modified:2022-06-13
Identifier:[(2R,3S,5R)-3-hydroxy-5-[(5S)-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
T23
T23
Name:2'-O-METHYL-3'-METHYL-3'-DEOXY-ARABINOFURANOSYL-THYMINE-5'-PHOSPHATE
Formula:C12 H19 N2 O8 P
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(C2OC)C)COP(=O)(O)O
InChi:InChI=1S/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1
Definition date:1999-12-29
Last modified:2022-06-13
Identifier:3'-deoxy-3',5-dimethyl-2'-O-methyluridine 5'-(dihydrogen phosphate)

227111

数据于2024-11-06公开中

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