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S9N
S9N
Name:3-(4-fluorophenyl)-1-sulfamoyl-pyrrole-2-carboxylic acid
Formula:C11 H9 F N2 O4 S
SMILES:N[S](=O)(=O)n1ccc(c2ccc(F)cc2)c1C(O)=O
InChi:InChI=1S/C11H9FN2O4S/c12-8-3-1-7(2-4-8)9-5-6-14(19(13,17)18)10(9)11(15)16/h1-6H,(H,15,16)(H2,13,17,18)
Definition date:2020-11-12
Last modified:2021-05-07
Release date:2021-05-12
Identifier:3-(4-fluorophenyl)-1-sulfamoyl-pyrrole-2-carboxylic acid
YQJ
YQJ
Name:N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine
Formula:C21 H34 N6 O2
SMILES:CN(C)CCCNc1nc2cc(OC)c(OC)cc2c(n1)N1CCC(C1)N(C)C
InChi:InChI=1S/C21H34N6O2/c1-25(2)10-7-9-22-21-23-17-13-19(29-6)18(28-5)12-16(17)20(24-21)27-11-8-15(14-27)26(3)4/h12-13,15H,7-11,14H2,1-6H3,(H,22,23,24)
Definition date:2021-03-22
Last modified:2021-05-07
Release date:2021-05-12
Identifier:N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine
YDY
YDY
Name:(2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide
Formula:C26 H26 F8 N2 O6 S2
SMILES:c1(C(C(F)(F)F)(F)C(F)(F)F)nc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(C)(CS(C)(=O)=O)O)S(c4ccc(F)cc4)(=O)=O
InChi:InChI=1S/C26H26F8N2O6S2/c1-22(38,13-43(2,39)40)21(37)36-19-11-12-23(44(41,42)15-5-3-14(27)4-6-15)16(19)7-9-18-17(23)8-10-20(35-18)24(28,25(29,30)31)26(32,33)34/h3-6,8,10,16,19,38H,7,9,11-13H2,1-2H3,(H,36,37)/t16-,19+,22+,23-/m0/s1
Definition date:2021-02-23
Last modified:2021-05-07
Release date:2021-05-12
Identifier:(2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide
PWB
PWB
Name:3',3'-c-[2'FdAMP-2'FdAM(PS)]
Formula:C20 H24 F2 N10 O9 P2 S
SMILES:[NH3+]c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c([NH3+])ncnc67
InChi:InChI=1S/C20H22F2N10O9P2S/c21-9-13-8(39-19(9)31-5-29-11-15(23)25-3-27-17(11)31)2-37-43(35,44)41-14-7(1-36-42(33,34)40-13)38-20(10(14)22)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,44)(H2,23,25,27)(H2,24,26,28)/p+2/t7-,8-,9-,10-,13-,14-,19-,20-,43-/m1/s1
Synonyms:9-[(1~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3-oxidanyl-3,12-bis(oxidanylidene)-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine
Definition date:2020-04-29
Last modified:2021-05-07
Release date:2021-05-12
Identifier:[9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(6-azaniumylpurin-9-yl)-9,18-bis(fluoranyl)-3-oxidanyl-3,12-bis(oxidanylidene)-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-yl]azanium
PZK
PZK
Name:4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Formula:C15 H11 F N6
SMILES:Nc1ncnc(c2cnn(Cc3cccc(F)c3)c2)c1C#N
InChi:InChI=1S/C15H11FN6/c16-12-3-1-2-10(4-12)7-22-8-11(6-21-22)14-13(5-17)15(18)20-9-19-14/h1-4,6,8-9H,7H2,(H2,18,19,20)
Definition date:2020-05-04
Last modified:2021-05-07
Release date:2021-05-12
Identifier:4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
V5M
V5M
Name:(2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoic acid
Formula:C19 H18 O6
SMILES:c1(c(cc(cc1)C=Cc2cc(cc(c2O)OC)C=CC(=O)O)OC)O
InChi:InChI=1S/C19H18O6/c1-24-16-10-12(4-7-15(16)20)3-6-14-9-13(5-8-18(21)22)11-17(25-2)19(14)23/h3-11,20,23H,1-2H3,(H,21,22)/b6-3+,8-5+
Definition date:2020-06-30
Last modified:2021-05-07
Release date:2021-05-12
Identifier:(2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoic acid
V5P
V5P
Name:lignostilbene
Formula:C16 H16 O4
SMILES:c1(ccc(O)c(c1)OC)C=Cc2cc(c(cc2)O)OC
InChi:InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+
Synonyms:4,4'-[(E)-ethene-1,2-diyl]bis(2-methoxyphenol)
Definition date:2020-06-30
Last modified:2021-05-07
Release date:2021-05-12
Identifier:4,4'-[(E)-ethene-1,2-diyl]bis(2-methoxyphenol)
Q0E
Q0E
Name:4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
Formula:C14 H11 N7
SMILES:Nc1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N
InChi:InChI=1S/C14H11N7/c15-4-12-13(18-9-19-14(12)16)11-6-20-21(8-11)7-10-2-1-3-17-5-10/h1-3,5-6,8-9H,7H2,(H2,16,18,19)
Definition date:2020-05-04
Last modified:2021-05-07
Release date:2021-05-12
Identifier:4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
Q0H
Q0H
Name:4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Formula:C15 H10 F2 N6
SMILES:Nc1ncnc(c2cnn(Cc3ccc(F)c(F)c3)c2)c1C#N
InChi:InChI=1S/C15H10F2N6/c16-12-2-1-9(3-13(12)17)6-23-7-10(5-22-23)14-11(4-18)15(19)21-8-20-14/h1-3,5,7-8H,6H2,(H2,19,20,21)
Definition date:2020-05-04
Last modified:2021-05-07
Release date:2021-05-12
Identifier:4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Q0N
Q0N
Name:4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
Formula:C14 H17 N7 O
SMILES:Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N
InChi:InChI=1S/C14H17N7O/c15-7-12-13(17-10-18-14(12)16)11-8-19-21(9-11)2-1-20-3-5-22-6-4-20/h8-10H,1-6H2,(H2,16,17,18)
Definition date:2020-05-04
Last modified:2021-05-07
Release date:2021-05-12
Identifier:4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
Q0Q
Q0Q
Name:4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Formula:C16 H14 N6
SMILES:C[CH](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc3
InChi:InChI=1S/C16H14N6/c1-11(12-5-3-2-4-6-12)22-9-13(8-21-22)15-14(7-17)16(18)20-10-19-15/h2-6,8-11H,1H3,(H2,18,19,20)/t11-/m1/s1
Definition date:2020-05-04
Last modified:2021-05-07
Release date:2021-05-12
Identifier:4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Q0T
Q0T
Name:ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate
Formula:C12 H12 N6 O2
SMILES:CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N
InChi:InChI=1S/C12H12N6O2/c1-2-20-10(19)6-18-5-8(4-17-18)11-9(3-13)12(14)16-7-15-11/h4-5,7H,2,6H2,1H3,(H2,14,15,16)
Definition date:2020-05-04
Last modified:2021-05-07
Release date:2021-05-12
Identifier:ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate
Q0W
Q0W
Name:4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile
Formula:C10 H10 N6
SMILES:CCn1cc(cn1)c2ncnc(N)c2C#N
InChi:InChI=1S/C10H10N6/c1-2-16-5-7(4-15-16)9-8(3-11)10(12)14-6-13-9/h4-6H,2H2,1H3,(H2,12,13,14)
Definition date:2020-05-04
Last modified:2021-05-07
Release date:2021-05-12
Identifier:4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile
Q0Z
Q0Z
Name:5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine
Formula:C14 H11 Cl F N5
SMILES:Nc1ncnc(c1Cl)c2cnn(Cc3cccc(F)c3)c2
InChi:InChI=1S/C14H11ClFN5/c15-12-13(18-8-19-14(12)17)10-5-20-21(7-10)6-9-2-1-3-11(16)4-9/h1-5,7-8H,6H2,(H2,17,18,19)
Definition date:2020-05-04
Last modified:2021-05-07
Release date:2021-05-12
Identifier:5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine
Q1E
Q1E
Name:~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide
Formula:C13 H19 N7 O3 S
SMILES:CNC(=O)CC[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
InChi:InChI=1S/C13H19N7O3S/c1-14-13(21)4-9-24(22,23)19-7-5-18(6-8-19)12-3-2-11-16-15-10-20(11)17-12/h2-3,10H,4-9H2,1H3,(H,14,21)
Definition date:2020-05-05
Last modified:2021-05-07
Release date:2021-05-12
Identifier:~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide
Q1H
Q1H
Name:1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine
Formula:C13 H10 F3 N3 O
SMILES:Nc1nc2cc(ccc2n1Cc3occc3)C(F)(F)F
InChi:InChI=1S/C13H10F3N3O/c14-13(15,16)8-3-4-11-10(6-8)18-12(17)19(11)7-9-2-1-5-20-9/h1-6H,7H2,(H2,17,18)
Definition date:2020-05-05
Last modified:2021-05-07
Release date:2021-05-12
Identifier:1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine
Q1K
Q1K
Name:6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
Formula:C10 H14 N6 O2 S
SMILES:C[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
InChi:InChI=1S/C10H14N6O2S/c1-19(17,18)15-6-4-14(5-7-15)10-3-2-9-12-11-8-16(9)13-10/h2-3,8H,4-7H2,1H3
Definition date:2020-05-05
Last modified:2021-05-07
Release date:2021-05-12
Identifier:6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
Q1Q
Q1Q
Name:(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine
Formula:C14 H15 N3
SMILES:N[CH]1CCc2nc(ncc2C1)c3ccccc3
InChi:InChI=1S/C14H15N3/c15-12-6-7-13-11(8-12)9-16-14(17-13)10-4-2-1-3-5-10/h1-5,9,12H,6-8,15H2/t12-/m1/s1
Definition date:2020-05-05
Last modified:2021-05-07
Release date:2021-05-12
Identifier:(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine
U8B
U8B
Name:(2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
Formula:C22 H29 N5 O9 S2
SMILES:N[CH](CCC(=O)N[CH](CS[C]1(Cc2ccccc2)NC(=O)[C](S)(CO)NC1=O)C(=O)NCC(O)=O)C(O)=O
InChi:InChI=1S/C22H29N5O9S2/c23-13(18(33)34)6-7-15(29)25-14(17(32)24-9-16(30)31)10-38-22(8-12-4-2-1-3-5-12)20(36)26-21(37,11-28)19(35)27-22/h1-5,13-14,28,37H,6-11,23H2,(H,24,32)(H,25,29)(H,26,36)(H,27,35)(H,30,31)(H,33,34)/t13-,14-,21+,22+/m0/s1
Definition date:2021-01-28
Last modified:2021-05-07
Release date:2021-05-12
Identifier:(2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
SL7
SL7
Name:5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid
Formula:C19 H18 N6 O4
SMILES:CN(C)c1noc(n1)c2cccc(CNc3ccc4n[nH]c(C(O)=O)c4c3)c2O
InChi:InChI=1S/C19H18N6O4/c1-25(2)19-21-17(29-24-19)12-5-3-4-10(16(12)26)9-20-11-6-7-14-13(8-11)15(18(27)28)23-22-14/h3-8,20,26H,9H2,1-2H3,(H,22,23)(H,27,28)
Definition date:2020-03-11
Last modified:2021-05-07
Release date:2021-05-12
Identifier:5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid
SLG
SLG
Name:2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
Formula:C24 H17 Cl2 F N2 O3
SMILES:CN(Cc1ccc(F)cc1c2ccc(C(O)=O)c(Cl)c2)C(=O)c3[nH]c4cc(Cl)ccc4c3
InChi:InChI=1S/C24H17Cl2FN2O3/c1-29(23(30)22-9-14-2-5-16(25)10-21(14)28-22)12-15-3-6-17(27)11-19(15)13-4-7-18(24(31)32)20(26)8-13/h2-11,28H,12H2,1H3,(H,31,32)
Definition date:2020-03-11
Last modified:2021-05-07
Release date:2021-05-12
Identifier:2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
MW8
MW8
Name:5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide
Formula:C27 H25 Br N4 O2
SMILES:Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5
InChi:InChI=1S/C27H25BrN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2
Definition date:2019-10-25
Last modified:2021-05-07
Release date:2021-05-12
Identifier:5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide
SLJ
SLJ
Name:5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid
Formula:C18 H20 N4 O3
SMILES:CCCOc1ncccc1CN(C)c2ccc3n[nH]c(C(O)=O)c3c2
InChi:InChI=1S/C18H20N4O3/c1-3-9-25-17-12(5-4-8-19-17)11-22(2)13-6-7-15-14(10-13)16(18(23)24)21-20-15/h4-8,10H,3,9,11H2,1-2H3,(H,20,21)(H,23,24)
Definition date:2020-03-11
Last modified:2021-05-07
Release date:2021-05-12
Identifier:5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid
SQH
SQH
Name:2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one
Formula:C15 H10 O6
SMILES:Oc1ccc(cc1O)C2=CC(=O)c3ccc(O)c(O)c3O2
InChi:InChI=1S/C15H10O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,16-17,19-20H
Synonyms:3',4',7,8-Tetrahydroxyflavone
Definition date:2020-05-15
Last modified:2021-05-07
Release date:2021-05-12
Identifier:2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one
FZL
FZL
Name:4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:C24 H27 N7 O2
SMILES:COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)N5CCCC5=O
InChi:InChI=1S/C24H27N7O2/c1-33-19-12-17(31-11-5-8-20(31)32)9-10-18(19)28-24-29-22-21(15(13-25)14-26-22)23(30-24)27-16-6-3-2-4-7-16/h9-10,12,14,16H,2-8,11H2,1H3,(H3,26,27,28,29,30)
Definition date:2020-07-10
Last modified:2021-05-07
Release date:2021-05-12
Identifier:4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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數據於2025-10-29公開中

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