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KYJ
KYJ
Name:(2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
Formula:C26 H20 N4 O4
SMILES:NC(=O)c1cccc2c1OC(C2=O)=[C@H]c5ccc(C(=O)NCCc4nc3c(cccc3)n4)cc5
InChi:InChI=1S/C26H20N4O4/c27-25(32)18-5-3-4-17-23(31)21(34-24(17)18)14-15-8-10-16(11-9-15)26(33)28-13-12-22-29-19-6-1-2-7-20(19)30-22/h1-11,14H,12-13H2,(H2,27,32)(H,28,33)(H,29,30)/b21-14-
Definition date:2019-01-24
Last modified:2019-08-09
Release date:2019-08-14
Identifier:(2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
KYM
KYM
Name:(2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
Formula:C25 H21 N5 O4
SMILES:O=C(c1ccc(cc1)C=C2/Oc3c(cccc3C2=O)C(=O)N)N6Cc5nnc(C4CC4)n5CC6
InChi:InChI=1S/C25H21N5O4/c26-23(32)18-3-1-2-17-21(31)19(34-22(17)18)12-14-4-6-16(7-5-14)25(33)29-10-11-30-20(13-29)27-28-24(30)15-8-9-15/h1-7,12,15H,8-11,13H2,(H2,26,32)/b19-12-
Definition date:2019-01-24
Last modified:2019-08-09
Release date:2019-08-14
Identifier:(2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
KYP
KYP
Name:3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide
Formula:C25 H23 N5 O4
SMILES:O=C(c1ccc(cc1)Cc2oc3c(cccc3c2O)C(=O)N)N4CCN(CC4)c5ncccn5
InChi:InChI=1S/C25H23N5O4/c26-23(32)19-4-1-3-18-21(31)20(34-22(18)19)15-16-5-7-17(8-6-16)24(33)29-11-13-30(14-12-29)25-27-9-2-10-28-25/h1-10,31H,11-15H2,(H2,26,32)
Definition date:2019-01-24
Last modified:2019-08-09
Release date:2019-08-14
Identifier:3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide
KYV
KYV
Name:2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide
Formula:C28 H25 N5 O4
SMILES:N3(CCN(c1nc2c(n1)cccc2)CC3)C(c6ccc(Cc5c(O)c4cccc(C(=O)N)c4o5)cc6)=O
InChi:InChI=1S/C28H25N5O4/c29-26(35)20-5-3-4-19-24(34)23(37-25(19)20)16-17-8-10-18(11-9-17)27(36)32-12-14-33(15-13-32)28-30-21-6-1-2-7-22(21)31-28/h1-11,34H,12-16H2,(H2,29,35)(H,30,31)
Definition date:2019-01-24
Last modified:2019-08-09
Release date:2019-08-14
Identifier:2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide
KYY
KYY
Name:2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide
Formula:C17 H12 F N5 O3
SMILES:c1cc(c(cc1Cc3oc2c(cccc2c3O)C(=O)N)F)c4nnnn4
InChi:InChI=1S/C17H12FN5O3/c18-12-6-8(4-5-9(12)17-20-22-23-21-17)7-13-14(24)10-2-1-3-11(16(19)25)15(10)26-13/h1-6,24H,7H2,(H2,19,25)(H,20,21,22,23)
Definition date:2019-01-24
Last modified:2019-08-09
Release date:2019-08-14
Identifier:2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide
KJY
KJY
Name:2,4-dihydroxy-3,6-dimethylbenzaldehyde
Formula:C9 H10 O3
SMILES:Cc1cc(c(c(O)c1C=O)C)O
InChi:InChI=1S/C9H10O3/c1-5-3-8(11)6(2)9(12)7(5)4-10/h3-4,11-12H,1-2H3
Definition date:2018-12-19
Last modified:2019-08-09
Release date:2019-08-14
Identifier:2,4-dihydroxy-3,6-dimethylbenzaldehyde
FW2
FW2
Name:L-2-keto-3deoxy-gluconate
Formula:C6 H10 O6
SMILES:OC[CH](O)[CH](O)CC(=O)C(O)=O
InChi:InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m1/s1
Definition date:2018-08-01
Last modified:2019-08-09
Release date:2019-08-14
Identifier:(4~{R},5~{S})-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid
FWK
FWK
Name:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-ethyl-oxolane-3,4-diol
Formula:C11 H15 N5 O3
SMILES:CC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C11H15N5O3/c1-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Definition date:2018-08-04
Last modified:2019-08-09
Release date:2019-08-14
Identifier:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-ethyl-oxolane-3,4-diol
JKN
JKN
Name:6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one
Formula:C17 H14 F2 N2 O2
SMILES:CC(C)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc3C(=O)N2
InChi:InChI=1S/C17H14F2N2O2/c1-17(2,23)10-5-3-9(4-6-10)15-20-14-12(16(22)21-15)7-11(18)8-13(14)19/h3-8,23H,1-2H3,(H,20,21,22)
Definition date:2019-03-08
Last modified:2019-08-09
Release date:2019-08-14
Identifier:6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one
D6X
D6X
Name:N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
Formula:C18 H18 N6
SMILES:Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1
InChi:InChI=1S/C18H18N6/c1-12-11-13(2)24-18(20-12)22-17(23-24)9-10-19-16-8-7-14-5-3-4-6-15(14)21-16/h3-8,11H,9-10H2,1-2H3,(H,19,21)
Definition date:2019-07-12
Last modified:2019-08-09
Release date:2019-08-14
Identifier:~{N}-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
D79
D79
Name:4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol
Formula:C18 H16 N8 O
SMILES:Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc2n1
InChi:InChI=1S/C18H16N8O/c1-10-8-11(2)25-18(20-10)22-14(23-25)6-5-12-9-15(27)26-17(21-12)13-4-3-7-19-16(13)24-26/h3-4,7-9,27H,5-6H2,1-2H3
Definition date:2019-07-12
Last modified:2019-08-09
Release date:2019-08-14
Identifier:4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol
D7C
D7C
Name:2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone
Formula:C19 H19 N7 O
SMILES:C[CH]1Cn2c3ccccc3nc2N1C(=O)Cc4nn5c(C)cc(C)nc5n4
InChi:InChI=1S/C19H19N7O/c1-11-8-12(2)26-18(20-11)22-16(23-26)9-17(27)25-13(3)10-24-15-7-5-4-6-14(15)21-19(24)25/h4-8,13H,9-10H2,1-3H3/t13-/m0/s1
Definition date:2019-07-12
Last modified:2019-08-09
Release date:2019-08-14
Identifier:2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2~{S})-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone
H55
H55
Name:3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
Formula:C10 H13 N9 O
SMILES:O=C(N/C(N)=N)c1c(N)nc(N)c(n1)c2cn(nc2)C
InChi:InChI=1S/C10H13N9O/c1-19-3-4(2-15-19)5-7(11)17-8(12)6(16-5)9(20)18-10(13)14/h2-3H,1H3,(H4,11,12,17)(H4,13,14,18,20)
Definition date:2018-08-14
Last modified:2019-08-09
Release date:2019-08-14
Identifier:3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
H95
H95
Name:(2~{S},5~{R})-hexane-2,5-diol
Formula:C6 H14 O2
SMILES:C[CH](O)CC[CH](C)O
InChi:InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6+
Definition date:2018-11-30
Last modified:2019-08-09
Release date:2019-08-14
Identifier:(2~{S},5~{R})-hexane-2,5-diol
L8W
L8W
Name: (+)-JD1
Formula:C29 H17 Cl Fe N5 O S
SMILES:[Fe].Cc1sc2n3c(C)nnc3[CH](CC(=O)NC4C=CC=C4)N=C(c5ccc(Cl)cc5)c2c1C.C6C=CC=C6
InChi:InChI=1S/C24H17ClN5OS.C5H.Fe/c1-13-14(2)32-24-21(13)22(16-8-10-17(25)11-9-16)27-19(23-29-28-15(3)30(23)24)12-20(31)26-18-6-4-5-7-18
Definition date:2019-07-30
Last modified:2019-08-09
Release date:2019-08-14
KAZ
KAZ
Name:2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
Formula:C27 H29 N3 O3
SMILES:CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(O)=O
InChi:InChI=1S/C27H29N3O3/c1-29-13-15-30(16-14-29)19-20-9-11-21(12-10-20)22-6-4-7-24(17-22)27(33)28-25-8-3-2-5-23(25)18-26(31)32/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,31,32)
Definition date:2019-05-08
Last modified:2019-08-09
Release date:2019-08-14
Identifier:2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
G3W
G3W
Name:2-(4-fluorophenyl)-~{N}-[(4-phenoxyphenyl)methyl]ethanamine
Formula:C21 H20 F N O
SMILES:Fc1ccc(CCNCc2ccc(Oc3ccccc3)cc2)cc1
InChi:InChI=1S/C21H20FNO/c22-19-10-6-17(7-11-19)14-15-23-16-18-8-12-21(13-9-18)24-20-4-2-1-3-5-20/h1-13,23H,14-16H2
Definition date:2018-08-23
Last modified:2019-08-02
Release date:2019-08-07
Identifier:2-(4-fluorophenyl)-~{N}-[(4-phenoxyphenyl)methyl]ethanamine
A7O
A7O
Name:(3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
Formula:C30 H34 N2 O6
SMILES:c1(ccnc(c1)C(N2CC(C2)c3cc(OC)c(cc3)OCc5ccc(C4CC4)cc5)=O)COCC(O)CO
InChi:InChI=1S/C30H34N2O6/c1-36-29-13-24(8-9-28(29)38-18-20-2-4-22(5-3-20)23-6-7-23)25-14-32(15-25)30(35)27-12-21(10-11-31-27)17-37-19-26(34)16-33/h2-5,8-13,23,25-26,33-34H,6-7,14-19H2,1H3/t26-/m0/s1
Definition date:2018-10-11
Last modified:2019-08-02
Release date:2019-08-07
Identifier:(3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
J3G
J3G
Name:2-hydroxypropane-1,3-diyl dibutanoate
Formula:C11 H20 O5
SMILES:CCCC(OCC(COC(=O)CCC)O)=O
InChi:InChI=1S/C11H20O5/c1-3-5-10(13)15-7-9(12)8-16-11(14)6-4-2/h9,12H,3-8H2,1-2H3
Definition date:2018-08-06
Last modified:2019-08-02
Release date:2019-08-07
Identifier:2-hydroxypropane-1,3-diyl dibutanoate
J3J
J3J
Name:1,3-dihydroxypropan-2-yl butanoate
Formula:C7 H14 O4
SMILES:OCC(CO)OC(CCC)=O
InChi:InChI=1S/C7H14O4/c1-2-3-7(10)11-6(4-8)5-9/h6,8-9H,2-5H2,1H3
Definition date:2018-08-06
Last modified:2019-08-02
Release date:2019-08-07
Identifier:1,3-dihydroxypropan-2-yl butanoate
J6P
J6P
Name:(5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
Formula:C21 H23 Cl2 N3 O
SMILES:c1(c(cc3c(c1)nc2C(C4C6(Cc23)CN5C(C4)(CCC5)C(=O)N6)(C)C)Cl)Cl
InChi:InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1
Definition date:2018-08-15
Last modified:2019-08-02
Release date:2019-08-07
Identifier:(5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
B9L
B9L
Name:N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-Nalpha-methyl-L-phenylalaninamide
Formula:C21 H25 N3 O2
SMILES:N(C(C(=O)NC(Cc2c1c(cccc1)nc2)CO)Cc3ccccc3)C
InChi:InChI=1S/C21H25N3O2/c1-22-20(11-15-7-3-2-4-8-15)21(26)24-17(14-25)12-16-13-23-19-10-6-5-9-18(16)19/h2-10,13,17,20,22-23,25H,11-12,14H2,1H3,(H,24,26)/t17-,20-/m0/s1
Definition date:2019-01-29
Last modified:2019-08-02
Release date:2019-08-07
Identifier:N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-Nalpha-methyl-L-phenylalaninamide
B9O
B9O
Name:N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide
Formula:C17 H24 N2 O2 S
SMILES:N(C(C(=O)NC(Cc2c1ccccc1sc2)CO)C(C)C)C
InChi:InChI=1S/C17H24N2O2S/c1-11(2)16(18-3)17(21)19-13(9-20)8-12-10-22-15-7-5-4-6-14(12)15/h4-7,10-11,13,16,18,20H,8-9H2,1-3H3,(H,19,21)/t13-,16-/m0/s1
Definition date:2019-01-29
Last modified:2019-08-02
Release date:2019-08-07
Identifier:N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide
B9R
B9R
Name:N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide
Formula:C17 H25 N3 O2
SMILES:N(C)C(C(NC(Cc2c1c(cccc1)nc2)CO)=O)C(C)C
InChi:InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1
Definition date:2019-01-29
Last modified:2019-08-02
Release date:2019-08-07
Identifier:N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide
B9U
B9U
Name:(2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide
Formula:C16 H22 N2 O3
SMILES:c1cccc2c1c(cn2)CC(NC(C(O)C(C)C)=O)CO
InChi:InChI=1S/C16H22N2O3/c1-10(2)15(20)16(21)18-12(9-19)7-11-8-17-14-6-4-3-5-13(11)14/h3-6,8,10,12,15,17,19-20H,7,9H2,1-2H3,(H,18,21)/t12-,15-/m0/s1
Definition date:2019-01-29
Last modified:2019-08-02
Release date:2019-08-07
Identifier:(2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide

245663

数据于2025-12-03公开中

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