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QS0
QS0
Name:N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
Formula:C24 H27 N7 O
SMILES:COc1cc(ccc1Nc2nccc(n2)c3cn(C)c4cnccc34)N5CCN(C)CC5
InChi:InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)
Synonyms:N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
Definition date:2022-11-14
Last modified:2024-01-05
Release date:2024-01-10
Identifier:~{N}-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
R6U
R6U
Name:(1,3-dimethylimidazol-1-ium-2-yl)-tris(oxidanyl)ruthenium
Formula:C5 H11 N2 O3 Ru
SMILES:Cn1cc[n+](C)c1[Ru](O)(O)O
InChi:InChI=1S/C5H8N2.3H2O.Ru/c1-6-3-4-7(2)5-6
Definition date:2023-01-04
Last modified:2024-01-05
Release date:2024-01-10
Identifier:(1,3-dimethylimidazol-1-ium-2-yl)-tris(oxidanyl)ruthenium
R7O
R7O
Name:Gossypin
Formula:C21 H20 O13
SMILES:OC[CH]1O[CH](Oc2c(O)cc(O)c3C(=O)C(=C(Oc23)c4ccc(O)c(O)c4)O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1
Synonyms:2-[3,4-bis(oxidanyl)phenyl]-8-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,7-tris(oxidanyl)chromen-4-one
Definition date:2022-11-17
Last modified:2024-01-05
Release date:2024-01-10
Identifier:2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,7-tris(oxidanyl)chromen-4-one
SJ0
SJ0
Name:N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
Formula:C23 H24 N6 O2
SMILES:CN1CCC(C1)COc1cnc(C#N)cc1c1ccn2nc(cc2c1)NC(=O)C1CC1
InChi:InChI=1S/C23H24N6O2/c1-28-6-4-15(13-28)14-31-21-12-25-18(11-24)9-20(21)17-5-7-29-19(8-17)10-22(27-29)26-23(30)16-2-3-16/h5,7-10,12,15-16H,2-4,6,13-14H2,1H3,(H,26,27,30)/t15-/m1/s1
Definition date:2023-08-25
Last modified:2024-01-05
Release date:2024-01-10
Identifier:N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
T0L
T0L
Name:4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid
Formula:C16 H9 Cl N2 O2
SMILES:OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)c(c3)C#N
InChi:InChI=1S/C16H9ClN2O2/c17-14-2-1-9(5-11(14)8-18)13-6-10(16(20)21)7-15-12(13)3-4-19-15/h1-7,19H,(H,20,21)
Definition date:2022-12-20
Last modified:2024-01-05
Release date:2024-01-10
Identifier:4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid
T0X
T0X
Name:4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid
Formula:C17 H11 Cl N2 O2
SMILES:Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)c(c3)C#N
InChi:InChI=1S/C17H11ClN2O2/c1-9-13(17(21)22)7-14(12-4-5-20-16(9)12)10-2-3-15(18)11(6-10)8-19/h2-7,20H,1H3,(H,21,22)
Definition date:2022-12-20
Last modified:2024-01-05
Release date:2024-01-10
Identifier:4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid
T1L
T1L
Name:4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide
Formula:C24 H20 Cl N3 O4 S
SMILES:Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3)c4ccc(Cl)c(Oc5ccccn5)c4
InChi:InChI=1S/C24H20ClN3O4S/c1-14-18(24(29)28-33(30,31)16-6-7-16)13-19(17-9-11-27-23(14)17)15-5-8-20(25)21(12-15)32-22-4-2-3-10-26-22/h2-5,8-13,16,27H,6-7H2,1H3,(H,28,29)
Definition date:2022-12-20
Last modified:2024-01-05
Release date:2024-01-10
Identifier:4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide
T2F
T2F
Name:4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid
Formula:C16 H12 Cl N O2
SMILES:Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)cc3
InChi:InChI=1S/C16H12ClNO2/c1-9-13(16(19)20)8-14(12-6-7-18-15(9)12)10-2-4-11(17)5-3-10/h2-8,18H,1H3,(H,19,20)
Definition date:2022-12-20
Last modified:2024-01-05
Release date:2024-01-10
Identifier:4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid
T2O
T2O
Name:4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide
Formula:C19 H17 Cl N2 O3 S
SMILES:Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3)c4ccc(Cl)cc4
InChi:InChI=1S/C19H17ClN2O3S/c1-11-16(19(23)22-26(24,25)14-6-7-14)10-17(15-8-9-21-18(11)15)12-2-4-13(20)5-3-12/h2-5,8-10,14,21H,6-7H2,1H3,(H,22,23)
Definition date:2022-12-20
Last modified:2024-01-05
Release date:2024-01-10
Identifier:4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide
T3I
T3I
Name:4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
Formula:C18 H18 Cl N3 O3 S
SMILES:CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)cc2)c3cc[nH]c3c1C
InChi:InChI=1S/C18H18ClN3O3S/c1-11-15(18(23)21-26(24,25)22(2)3)10-16(14-8-9-20-17(11)14)12-4-6-13(19)7-5-12/h4-10,20H,1-3H3,(H,21,23)
Definition date:2022-12-20
Last modified:2024-01-05
Release date:2024-01-10
Identifier:4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
T3U
T3U
Name:4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
Formula:C22 H20 Cl N5 O4 S
SMILES:CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3cnccn3)c2)c4cc[nH]c4c1C
InChi:InChI=1S/C22H20ClN5O4S/c1-13-16(22(29)27-33(30,31)28(2)3)11-17(15-6-7-26-21(13)15)14-4-5-18(23)19(10-14)32-20-12-24-8-9-25-20/h4-12,26H,1-3H3,(H,27,29)
Definition date:2022-12-20
Last modified:2024-01-05
Release date:2024-01-10
Identifier:4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
T4C
T4C
Name:4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid
Formula:C15 H10 Cl N O2
SMILES:OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)cc3
InChi:InChI=1S/C15H10ClNO2/c16-11-3-1-9(2-4-11)13-7-10(15(18)19)8-14-12(13)5-6-17-14/h1-8,17H,(H,18,19)
Definition date:2022-12-20
Last modified:2024-01-05
Release date:2024-01-10
Identifier:4-(4-chlorophenyl)-1~{H}-indole-6-carboxylic acid
T4O
T4O
Name:4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
Formula:C23 H21 Cl N4 O4 S
SMILES:CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3ccccn3)c2)c4cc[nH]c4c1C
InChi:InChI=1S/C23H21ClN4O4S/c1-14-17(23(29)27-33(30,31)28(2)3)13-18(16-9-11-26-22(14)16)15-7-8-19(24)20(12-15)32-21-6-4-5-10-25-21/h4-13,26H,1-3H3,(H,27,29)
Definition date:2022-12-20
Last modified:2024-01-05
Release date:2024-01-10
Identifier:4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
T4X
T4X
Name:3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid
Formula:C14 H9 F3 O4
SMILES:OC(=O)c1cc(O)cc(c1)c2ccc(OC(F)(F)F)cc2
InChi:InChI=1S/C14H9F3O4/c15-14(16,17)21-12-3-1-8(2-4-12)9-5-10(13(19)20)7-11(18)6-9/h1-7,18H,(H,19,20)
Definition date:2022-12-20
Last modified:2024-01-05
Release date:2024-01-10
Identifier:3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic acid
T5L
T5L
Name:(1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid
Formula:C8 H12 O4
SMILES:OC(=O)[CH]1CCCC[CH]1C(O)=O
InChi:InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
Definition date:2022-12-20
Last modified:2024-01-05
Release date:2024-01-10
Identifier:(1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid
T8K
T8K
Name:[1-[(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-methyl-imidazol-1-ium-2-yl]-nitrooxy-tris(oxidanyl)ruthenium
Formula:C10 H19 N3 O11 Ru
SMILES:Cn1cc[n+]([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)c1[Ru](O)(O)(O)O[N+]([O-])=O
InChi:InChI=1S/C10H16N2O5.NO3.3H2O.Ru/c1-11-2-3-12(5-11)10-9(16)8(15)7(14)6(4-13)17-10
Synonyms:(4'~{R},6'~{S},7'~{S})-17'-fluoranyl-4',6'-dimethyl-13'-[(4~{S})-4-methyl-2-oxidanylidene-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
Definition date:2023-01-04
Last modified:2024-01-05
Release date:2024-01-10
Identifier:[1-[(3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-methyl-imidazol-1-ium-2-yl]-nitrooxy-tris(oxidanyl)ruthenium
T9L
T9L
Name:(1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium
Formula:C5 H12 N2 O4 Ru
SMILES:Cn1cc[n+](C)c1[Ru](O)(O)(O)O
InChi:InChI=1S/C5H8N2.4H2O.Ru/c1-6-3-4-7(2)5-6
Definition date:2023-01-04
Last modified:2024-01-05
Release date:2024-01-10
Identifier:(1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium
T9U
T9U
Name:(1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium
Formula:C5 H10 N2 O2 Ru
SMILES:CN1C=CN(C)C1[Ru](O)=O
InChi:InChI=1S/C5H9N2.H2O.O.Ru/c1-6-3-4-7(2)5-6
Definition date:2023-01-04
Last modified:2024-01-05
Release date:2024-01-10
Identifier:(1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium
TE9
TE9
Name:delafloxacin
Formula:C18 H12 Cl F3 N4 O4
SMILES:Nc1nc(N2C=C(C(O)=O)C(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c23)c(F)cc1F
InChi:InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
Synonyms:1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid
Definition date:2023-01-05
Last modified:2024-01-05
Release date:2024-01-10
Identifier:1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid
TIX
TIX
Name:ailanthone
Formula:C20 H26 O7
SMILES:C[CH]1CC(=O)[CH](O)[C]2(C)[CH]1C[CH]3OC(=O)C[CH]4C(=C)[CH](O)[C]5(O)OC[C]34[CH]25
InChi:InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h8,10-11,13,15-17,23-25H,2,4-7H2,1,3H3/t8-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1
Definition date:2023-01-05
Last modified:2024-01-05
Release date:2024-01-10
8EB
8EB
Name:[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] dihydrogen phosphate
Formula:C10 H15 N5 O9 P2 Se
SMILES:NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P]([SeH])(=O)O[P](O)(O)=O)O3)c2N1
InChi:InChI=1S/C10H15N5O9P2Se/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(23-6)2-22-26(21,27)24-25(18,19)20/h3-6,16H,1-2H2,(H,21,27)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,26+/m0/s1
Definition date:2023-03-28
Last modified:2024-01-05
Release date:2024-01-10
Identifier:[[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] dihydrogen phosphate
TO9
TO9
Name:(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid
Formula:C9 H10 O5
SMILES:O[CH](Cc1ccc(O)c(O)c1)C(O)=O
InChi:InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1
Synonyms:Danshensu
Definition date:2023-04-28
Last modified:2024-01-05
Release date:2024-01-10
Identifier:(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid
978
978
Name:~{N}-[4-[(3-methylphenyl)carbonylamino]phenyl]-5-nitro-furan-2-carboxamide
Formula:C19 H15 N3 O5
SMILES:Cc1cccc(c1)C(=O)Nc2ccc(NC(=O)c3oc(cc3)[N](=O)=O)cc2
InChi:InChI=1S/C19H15N3O5/c1-12-3-2-4-13(11-12)18(23)20-14-5-7-15(8-6-14)21-19(24)16-9-10-17(27-16)22(25)26/h2-11H,1H3,(H,20,23)(H,21,24)
Definition date:2023-07-14
Last modified:2024-01-05
Release date:2024-01-10
Identifier:~{N}-[4-[(3-methylphenyl)carbonylamino]phenyl]-5-nitro-furan-2-carboxamide
KSB
KSB
Name:lambda-[Ru(tap2-dppz-CN)]2+
Formula:C39 H21 N13 Ru
SMILES:N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1
InChi:InChI=1S/C19H9N5.2C10H6N4.Ru/c20-10-11-5-6-14-15(9-11)24-19-13-4-2-8-22-17(13)16-12(18(19)23-14)3-1-7-21-16
Synonyms:Cyano-derivative of Ruthenium-dipyridophenazine
Definition date:2016-08-23
Last modified:2024-01-03
Release date:2018-01-17
9SZ
9SZ
Name:(1R,5S,9S,16R,20R,24S,28S,35R)-3,22-Bis(dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaene
Formula:C42 H32 O8 P2
SMILES:O[P](O)(=O)Oc1c2[CH]3C[CH](c4cc5[CH]6C[CH](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[CH]9C[CH](c%10cc%11[CH]%12C[CH](c%13ccccc%12%13)c%11cc9%10)c18
InChi:InChI=1S/C42H32O8P2/c43-51(44,45)49-41-37-33-15-34(30-12-26-22-9-21(25(26)11-29(30)33)17-5-1-2-6-18(17)22)38(37)42(50-52(46,47)48)40-36-16-35(39(40)41)31-13-27-23-10-24(28(27)14-32(31)36)20-8-4-3-7-19(20)23/h1-8,11-14,21-24,33-36H,9-10,15-16H2,(H2,43,44,45)(H2,46,47,48)/t21-,22+,23+,24-,33-,34+,35+,36-
Definition date:2017-07-10
Last modified:2024-01-03
Release date:2017-07-26

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數據於2024-09-11公開中

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