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C0A
C0A
Name:3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide
Formula:C12 H16 Br F2 N2 O6 P S
SMILES:Brc1cc(ccc1C(F)(F)P(=O)(O)O)CC(C(=O)NC)NS(=O)(=O)C
InChi:InChI=1S/C12H16BrF2N2O6PS/c1-16-11(18)10(17-25(2,22)23)6-7-3-4-8(9(13)5-7)12(14,15)24(19,20)21/h3-5,10,17H,6H2,1-2H3,(H,16,18)(H2,19,20,21)/t10-/m0/s1
Definition date:2015-02-09
Last modified:2015-07-31
Release date:2015-08-05
Identifier:3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide
E23
E23
Name:N-(4-tert-butylbenzyl)-2-(trifluoromethyl)benzamide
Formula:C19 H20 F3 N O
SMILES:O=C(NCc1ccc(cc1)C(C)(C)C)c2ccccc2C(F)(F)F
InChi:InChI=1S/C19H20F3NO/c1-18(2,3)14-10-8-13(9-11-14)12-23-17(24)15-6-4-5-7-16(15)19(20,21)22/h4-11H,12H2,1-3H3,(H,23,24)
Definition date:2015-04-08
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-(4-tert-butylbenzyl)-2-(trifluoromethyl)benzamide
E24
E24
Name:N-(2,4-dichlorobenzyl)-2-(trifluoromethyl)benzamide
Formula:C15 H10 Cl2 F3 N O
SMILES:Clc1c(ccc(c1)Cl)CNC(=O)c2c(cccc2)C(F)(F)F
InChi:InChI=1S/C15H10Cl2F3NO/c16-10-6-5-9(13(17)7-10)8-21-14(22)11-3-1-2-4-12(11)15(18,19)20/h1-7H,8H2,(H,21,22)
Definition date:2015-04-08
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-(2,4-dichlorobenzyl)-2-(trifluoromethyl)benzamide
3DJ
3DJ
Name:(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
Formula:C10 H12 N2 O4
SMILES:O=C(O)C(N)CC(=O)c1cccc(O)c1N
InChi:InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1
Definition date:2014-07-29
Last modified:2015-07-31
Release date:2015-08-05
Identifier:(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
3RL
3RL
Name:Pterostilbene
Formula:C16 H16 O3
SMILES:O(c1cc(cc(OC)c1)C=Cc2ccc(O)cc2)C
InChi:InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
Definition date:2014-10-15
Last modified:2015-07-31
Release date:2015-08-05
Identifier:4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol
43R
43R
Name:N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
Formula:C14 H16 N4 O2 S
SMILES:O=C(Nc1nc3c(s1)CN(c2cc(OC)cnc2)CC3)C
InChi:InChI=1S/C14H16N4O2S/c1-9(19)16-14-17-12-3-4-18(8-13(12)21-14)10-5-11(20-2)7-15-6-10/h5-7H,3-4,8H2,1-2H3,(H,16,17,19)
Definition date:2015-02-02
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
4E5
4E5
Name:(3R)-3-(3-carboxy-5-hydroxyphenyl)-L-proline
Formula:C12 H13 N O5
SMILES:N1C(C(O)=O)C(CC1)c2cc(cc(c2)O)C(O)=O
InChi:InChI=1S/C12H13NO5/c14-8-4-6(3-7(5-8)11(15)16)9-1-2-13-10(9)12(17)18/h3-5,9-10,13-14H,1-2H2,(H,15,16)(H,17,18)/t9-,10+/m1/s1
Definition date:2015-03-06
Last modified:2015-07-31
Release date:2015-08-05
Identifier:(3R)-3-(3-carboxy-5-hydroxyphenyl)-L-proline
4E7
4E7
Name:(3R,4S)-3-(3-carboxyphenyl)-4-propyl-L-proline
Formula:C15 H19 N O4
SMILES:N1C(C(C(C1)CCC)c2cc(ccc2)C(=O)O)C(O)=O
InChi:InChI=1S/C15H19NO4/c1-2-4-11-8-16-13(15(19)20)12(11)9-5-3-6-10(7-9)14(17)18/h3,5-7,11-13,16H,2,4,8H2,1H3,(H,17,18)(H,19,20)/t11-,12+,13+/m1/s1
Definition date:2015-03-06
Last modified:2015-07-31
Release date:2015-08-05
Identifier:(3R,4S)-3-(3-carboxyphenyl)-4-propyl-L-proline
4F4
4F4
Name:N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}thiophene-2-carboxamide
Formula:C24 H19 N5 O2 S2
SMILES:c2(ccc(NC(=O)c1cccs1)cc2)N(C(=O)Cn4c3c(cccc3)nn4)Cc5cscc5
InChi:InChI=1S/C24H19N5O2S2/c30-23(15-29-21-5-2-1-4-20(21)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)25-24(31)22-6-3-12-33-22/h1-13,16H,14-15H2,(H,25,31)
Definition date:2015-03-15
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}thiophene-2-carboxamide
4F5
4F5
Name:N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
Formula:C26 H28 N6 O3 S
SMILES:CC(Nc4ccc(N(C(c1cscc1)C(NC(C)(C)C)=O)C(=O)Cn2nnc3c2cccc3)cc4)=O
InChi:InChI=1S/C26H28N6O3S/c1-17(33)27-19-9-11-20(12-10-19)32(23(34)15-31-22-8-6-5-7-21(22)29-30-31)24(18-13-14-36-16-18)25(35)28-26(2,3)4/h5-14,16,24H,15H2,1-4H3,(H,27,33)(H,28,35)/t24-/m1/s1
Definition date:2015-03-15
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide
4OB
4OB
Name:N-hydroxy-N'-phenyl-3-(trifluoromethyl)benzenecarboximidamide
Formula:C14 H11 F3 N2 O
SMILES:FC(c1cccc(c1)/C(NO)=Nc2ccccc2)(F)F
InChi:InChI=1S/C14H11F3N2O/c15-14(16,17)11-6-4-5-10(9-11)13(19-20)18-12-7-2-1-3-8-12/h1-9,20H,(H,18,19)
Definition date:2015-04-27
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-hydroxy-N'-phenyl-3-(trifluoromethyl)benzenecarboximidamide
4OD
4OD
Name:N'-(3-bromophenyl)-4-fluoro-N-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
Formula:C14 H9 Br F4 N2 O
SMILES:FC(c1c(ccc(c1)/C(NO)=Nc2cc(Br)ccc2)F)(F)F
InChi:InChI=1S/C14H9BrF4N2O/c15-9-2-1-3-10(7-9)20-13(21-22)8-4-5-12(16)11(6-8)14(17,18)19/h1-7,22H,(H,20,21)
Definition date:2015-04-27
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N'-(3-bromophenyl)-4-fluoro-N-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
4OE
4OE
Name:5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazole
Formula:C16 H9 F5 N2
SMILES:FC(c1c(ccc(c1)c2cnnc2c3ccc(F)cc3)F)(F)F
InChi:InChI=1S/C16H9F5N2/c17-11-4-1-9(2-5-11)15-12(8-22-23-15)10-3-6-14(18)13(7-10)16(19,20)21/h1-8H,(H,22,23)
Definition date:2015-04-27
Last modified:2015-07-31
Release date:2015-08-05
Identifier:5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazole
4OL
4OL
Name:N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo-1,6-dihydropyridine-2-carboxamide]
Formula:C34 H38 N8 O12
SMILES:C(=O)(C=1N(C(C=CC=1)=O)O)NCCCN(C(C2=CC=CC(=O)N2O)=O)CCCCN(C(=O)C=3N(C(C=CC=3)=O)O)CCCNC(=O)C4=CC=CC(N4O)=O
InChi:InChI=1S/C34H38N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-16,51-54H,1-2,7-8,17-22H2,(H,35,47)(H,36,48)
Definition date:2015-04-28
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo-1,6-dihydropyridine-2-carboxamide]
4OZ
4OZ
Name:methyl N-(2,3-dihydroxybenzoyl)-O-formyl-L-serinate
Formula:C12 H13 N O7
SMILES:COC(C(COC=O)NC(c1c(c(ccc1)O)O)=O)=O
InChi:InChI=1S/C12H13NO7/c1-19-12(18)8(5-20-6-14)13-11(17)7-3-2-4-9(15)10(7)16/h2-4,6,8,15-16H,5H2,1H3,(H,13,17)/t8-/m0/s1
Definition date:2015-04-29
Last modified:2015-07-31
Release date:2015-08-05
Identifier:methyl N-(2,3-dihydroxybenzoyl)-O-formyl-L-serinate
4PV
4PV
Name:2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
Formula:C18 H18 F2 N4
SMILES:C1CN(CCN1C)C=4c2c(ccc(F)c2)Nc3ccc(F)cc3N=4
InChi:InChI=1S/C18H18F2N4/c1-23-6-8-24(9-7-23)18-14-10-12(19)2-4-15(14)21-16-5-3-13(20)11-17(16)22-18/h2-5,10-11,21H,6-9H2,1H3
Definition date:2015-05-04
Last modified:2015-07-31
Release date:2015-08-05
Identifier:2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
4QA
4QA
Name:4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Formula:C29 H37 F N4 O2
SMILES:C24(CCN(Cc1cc(ccc1)OC(C)C)CC2)C(NC3CCCCC3)=NC(N4c5cccc(c5)F)=O
InChi:InChI=1S/C29H37FN4O2/c1-21(2)36-26-13-6-8-22(18-26)20-33-16-14-29(15-17-33)27(31-24-10-4-3-5-11-24)32-28(35)34(29)25-12-7-9-23(30)19-25/h6-9,12-13,18-19,21,24H,3-5,10-11,14-17,20H2,1-2H3,(H,31,32,35)
Definition date:2015-05-08
Last modified:2015-07-31
Release date:2015-08-05
Identifier:4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
4QD
4QD
Name:8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Formula:C29 H38 F N5 O2
SMILES:C23(CCN(Cc1cc(ccc1)OC(C)CN)CC2)N(C(N=C3NC4CCCCC4)=O)c5cccc(c5)F
InChi:InChI=1S/C29H38FN5O2/c1-21(19-31)37-26-12-5-7-22(17-26)20-34-15-13-29(14-16-34)27(32-24-9-3-2-4-10-24)33-28(36)35(29)25-11-6-8-23(30)18-25/h5-8,11-12,17-18,21,24H,2-4,9-10,13-16,19-20,31H2,1H3,(H,32,33,36)/t21-/m0/s1
Definition date:2015-05-08
Last modified:2015-07-31
Release date:2015-08-05
Identifier:8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
4QF
4QF
Name:(5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Formula:C27 H33 F N4 O
SMILES:C1CN(C(C)CC13C(NC2CCCCC2)=NC(N3c4cccc(c4)F)=O)Cc5ccccc5
InChi:InChI=1S/C27H33FN4O/c1-20-18-27(15-16-31(20)19-21-9-4-2-5-10-21)25(29-23-12-6-3-7-13-23)30-26(33)32(27)24-14-8-11-22(28)17-24/h2,4-5,8-11,14,17,20,23H,3,6-7,12-13,15-16,18-19H2,1H3,(H,29,30,33)/t20-,27+/m0/s1
Definition date:2015-05-08
Last modified:2015-07-31
Release date:2015-08-05
Identifier:(5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
4SN
4SN
Name:(6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol
Formula:C19 H32 N2 O14 S2
SMILES:C1(OC(C(C(C1OC(C)=O)OC(=O)C)OC(C)=O)COC(C)=O)S(=O)(=O)NCCCCCOS(=O)(=O)N
InChi:InChI=1S/C19H32N2O14S2/c1-11(22)30-10-15-16(32-12(2)23)17(33-13(3)24)18(34-14(4)25)19(35-15)36(26,27)21-8-6-5-7-9-31-37(20,28)29/h15-19,21H,5-10H2,1-4H3,(H2,20,28,29)/t15-,16+,17+,18+,19-/m0/s1
Definition date:2015-05-21
Last modified:2015-07-31
Release date:2015-08-05
Identifier:(6S)-1,3,4,5-tetra-O-acetyl-2,6-anhydro-6-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-L-altritol
4TX
4TX
Name:5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
Formula:C15 H22 O3
SMILES:c1c(OCCCC(C(=O)O)(C)C)c(ccc1C)C
InChi:InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
Definition date:2015-05-27
Last modified:2015-07-31
Release date:2015-08-05
Identifier:5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
4VC
4VC
Name:1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea
Formula:C13 H12 Cl N3 O
SMILES:c1(Cl)ccccc1NC(NCc2cnccc2)=O
InChi:InChI=1S/C13H12ClN3O/c14-11-5-1-2-6-12(11)17-13(18)16-9-10-4-3-7-15-8-10/h1-8H,9H2,(H2,16,17,18)
Definition date:2015-06-05
Last modified:2015-07-31
Release date:2015-08-05
Identifier:1-(2-chlorophenyl)-3-(pyridin-3-ylmethyl)urea
4VE
4VE
Name:N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide
Formula:C24 H20 F N5 O2
SMILES:CC(Nc1oc2c(n1)cc(cc2)F)c5ccc(C)c(NC(=O)c4n3c(cccc3)nc4)c5
InChi:InChI=1S/C24H20FN5O2/c1-14-6-7-16(15(2)27-24-29-19-12-17(25)8-9-21(19)32-24)11-18(14)28-23(31)20-13-26-22-5-3-4-10-30(20)22/h3-13,15H,1-2H3,(H,27,29)(H,28,31)/t15-/m0/s1
Definition date:2015-06-05
Last modified:2015-07-31
Release date:2015-08-05
Identifier:N-(5-{(1S)-1-[(5-fluoro-1,3-benzoxazol-2-yl)amino]ethyl}-2-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide
4WA
4WA
Name:4-[(E)-(4-aminophenyl)diazenyl]benzenesulfonamide
Formula:C12 H12 N4 O2 S
SMILES:O=S(=O)(N)c1ccc(cc1)N=Nc2ccc(N)cc2
InChi:InChI=1S/C12H12N4O2S/c13-9-1-3-10(4-2-9)15-16-11-5-7-12(8-6-11)19(14,17)18/h1-8H,13H2,(H2,14,17,18)/b16-15+
Definition date:2015-06-11
Last modified:2015-07-31
Release date:2015-08-05
Identifier:4-[(E)-(4-aminophenyl)diazenyl]benzenesulfonamide
52M
52M
Name:2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid
Formula:C21 H13 N O6 S
SMILES:SC(=O)Nc1cc(C(O)=O)c(cc1)C3=C2C=CC(C=C2Oc4c3ccc(c4)O)=O
InChi:InChI=1S/C21H13NO6S/c23-11-2-5-14-17(8-11)28-18-9-12(24)3-6-15(18)19(14)13-4-1-10(22-21(27)29)7-16(13)20(25)26/h1-9,23H,(H,25,26)(H2,22,27,29)
Definition date:2015-07-16
Last modified:2015-07-31
Release date:2015-08-05
Identifier:2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid

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數據於2024-11-13公開中

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