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B2P
B2P
Name:2-bromo-2-methylpropanoic acid
Formula:C4 H7 Br O2
SMILES:BrC(C(=O)O)(C)C
InChi:InChI=1S/C4H7BrO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)
Definition date:2013-10-16
Last modified:2013-11-22
Release date:2013-11-27
Identifier:2-bromo-2-methylpropanoic acid
2KD
2KD
Name:6-(3-chlorophenyl)-2-{[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid
Formula:C27 H21 Cl N2 O6
SMILES:O=C(OC)C(NC(=O)c1nc2ccc(cc2c(c1)C(=O)O)c3cccc(Cl)c3)Cc4ccc(O)cc4
InChi:InChI=1S/C27H21ClN2O6/c1-36-27(35)24(11-15-5-8-19(31)9-6-15)30-25(32)23-14-21(26(33)34)20-13-17(7-10-22(20)29-23)16-3-2-4-18(28)12-16/h2-10,12-14,24,31H,11H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1
Definition date:2013-11-18
Last modified:2013-11-22
Release date:2013-11-27
Identifier:6-(3-chlorophenyl)-2-{[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid
1K0
1K0
Name:2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one
Formula:C20 H22 N2 O5
SMILES:O=C2c3c(N=C(c1cc(c(OCCO)c(c1)C)C)N2)cc(OC)cc3OC
InChi:InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
Definition date:2013-02-25
Last modified:2013-11-22
Release date:2013-11-27
Identifier:2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one
21F
21F
Name:N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
Formula:C16 H23 Cl I N3 O4 S
SMILES:O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(I)c(Cl)cc2OC
InChi:InChI=1S/C16H23ClIN3O4S/c1-3-26(23,24)20-11-4-6-21(7-5-11)16(22)10-19-14-9-13(18)12(17)8-15(14)25-2/h8-9,11,19-20H,3-7,10H2,1-2H3
Definition date:2013-08-15
Last modified:2013-11-22
Release date:2013-11-27
Identifier:N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
21J
21J
Name:N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide
Formula:C18 H24 Cl2 N2 O6 S
SMILES:O=S(=O)(NC3CCN(C(=O)COc2c(Cl)cc(Cl)c1OC(Oc12)(C)C)CC3)CC
InChi:InChI=1S/C18H24Cl2N2O6S/c1-4-29(24,25)21-11-5-7-22(8-6-11)14(23)10-26-15-12(19)9-13(20)16-17(15)28-18(2,3)27-16/h9,11,21H,4-8,10H2,1-3H3
Definition date:2013-08-16
Last modified:2013-11-22
Release date:2013-11-27
Identifier:N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide
21M
21M
Name:N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide
Formula:C15 H20 Cl2 N2 O4 S
SMILES:O=C(N1CCC(NS(=O)(=O)CC)CC1)COc2ccc(Cl)cc2Cl
InChi:InChI=1S/C15H20Cl2N2O4S/c1-2-24(21,22)18-12-5-7-19(8-6-12)15(20)10-23-14-4-3-11(16)9-13(14)17/h3-4,9,12,18H,2,5-8,10H2,1H3
Definition date:2013-08-19
Last modified:2013-11-22
Release date:2013-11-27
Identifier:N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide
21S
21S
Name:N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide
Formula:C15 H19 Cl2 N5 O3 S2
SMILES:O=S(=O)(NC3CCN(C(=O)CNc1c(Cl)cc(Cl)c2nsnc12)CC3)CC
InChi:InChI=1S/C15H19Cl2N5O3S2/c1-2-27(24,25)21-9-3-5-22(6-4-9)12(23)8-18-13-10(16)7-11(17)14-15(13)20-26-19-14/h7,9,18,21H,2-6,8H2,1H3
Definition date:2013-08-21
Last modified:2013-11-22
Release date:2013-11-27
Identifier:N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide
21Y
21Y
Name:1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one
Formula:C16 H21 Cl2 N3 O3
SMILES:O=C(N1CCN(C(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2OC
InChi:InChI=1S/C16H21Cl2N3O3/c1-3-15(22)20-4-6-21(7-5-20)16(23)10-19-13-8-11(17)12(18)9-14(13)24-2/h8-9,19H,3-7,10H2,1-2H3
Definition date:2013-08-22
Last modified:2013-11-22
Release date:2013-11-27
Identifier:1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one
22C
22C
Name:1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one
Formula:C15 H18 Cl2 N2 O3
SMILES:O=C(N1CCN(C(=O)CC)CC1)COc2ccc(Cl)cc2Cl
InChi:InChI=1S/C15H18Cl2N2O3/c1-2-14(20)18-5-7-19(8-6-18)15(21)10-22-13-4-3-11(16)9-12(13)17/h3-4,9H,2,5-8,10H2,1H3
Definition date:2013-08-22
Last modified:2013-11-22
Release date:2013-11-27
Identifier:1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one
ULF
ULF
Name:[(1R,3R,4R,5R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-5-fluoro-7-hydroxy-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
Formula:C11 H14 F N2 O8 P
SMILES:O=P(O)(O)OCC23OC(N1C(=O)NC(=O)C=C1)C(C(F)C2)C3O
InChi:InChI=1S/C11H14FN2O8P/c12-5-3-11(4-21-23(18,19)20)8(16)7(5)9(22-11)14-2-1-6(15)13-10(14)17/h1-2,5,7-9,16H,3-4H2,(H,13,15,17)(H2,18,19,20)/t5-,7-,8+,9-,11-/m1/s1
Definition date:2012-10-29
Last modified:2013-11-15
Release date:2013-11-20
Identifier:[(1R,3R,4R,5R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-5-fluoro-7-hydroxy-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
YRO
YRO
Name:5-(3,3-dimethylbutyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C11 H16 N2 O4
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCC(C)(C)C
InChi:InChI=1S/C11H16N2O4/c1-11(2,3)5-4-6-7(9(15)16)12-10(17)13-8(6)14/h4-5H2,1-3H3,(H,15,16)(H2,12,13,14,17)
Definition date:2012-11-21
Last modified:2013-11-15
Release date:2013-11-20
Identifier:5-(3,3-dimethylbutyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
1MF
1MF
Name:4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid
Formula:C40 H39 N O6
SMILES:O=C(O)c1ccc(cc1)CN(CCCCC(=O)O)CCc5ccccc5OCc4ccc(c3ccc(Oc2ccccc2)cc3)cc4
InChi:InChI=1S/C40H39NO6/c42-39(43)12-6-7-26-41(28-30-13-19-35(20-14-30)40(44)45)27-25-34-8-4-5-11-38(34)46-29-31-15-17-32(18-16-31)33-21-23-37(24-22-33)47-36-9-2-1-3-10-36/h1-5,8-11,13-24H,6-7,12,25-29H2,(H,42,43)(H,44,45)
Definition date:2013-03-27
Last modified:2013-11-15
Release date:2013-11-20
Identifier:4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid
1YY
1YY
Name:(2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol
Formula:C23 H30 F3 N3 O4 S2
SMILES:O=S(=O)(N2CC(N(c1ccc(cc1)C(O)(C)C(F)(F)F)CC2)CN3C(C)COCC3)c4sccc4
InChi:InChI=1S/C23H30F3N3O4S2/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3/t17-,20-,22+/m0/s1
Definition date:2013-08-09
Last modified:2013-11-15
Release date:2013-11-20
Identifier:(2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol
MRO
MRO
Name:2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C13 H12 N2 O4
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2
InChi:InChI=1S/C13H12N2O4/c16-11-9(7-6-8-4-2-1-3-5-8)10(12(17)18)14-13(19)15-11/h1-5H,6-7H2,(H,17,18)(H2,14,15,16,19)
Definition date:2012-11-21
Last modified:2013-11-15
Release date:2013-11-20
Identifier:2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
11G
11G
Name:(7R)-8-cyclopentyl-7-ethyl-5-methyl-7,8-dihydropteridin-6(5H)-one
Formula:C14 H20 N4 O
SMILES:O=C1N(c3cncnc3N(C1CC)C2CCCC2)C
InChi:InChI=1S/C14H20N4O/c1-3-11-14(19)17(2)12-8-15-9-16-13(12)18(11)10-6-4-5-7-10/h8-11H,3-7H2,1-2H3/t11-/m1/s1
Definition date:2012-12-03
Last modified:2013-11-15
Release date:2013-11-20
Identifier:(7R)-8-cyclopentyl-7-ethyl-5-methyl-7,8-dihydropteridin-6(5H)-one
B6F
B6F
Name:[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{6-[(6-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}hexanoyl)amino]hexanoyl}cyclopentadienyl]iron
Formula:C32 H38 Fe N4 O4 S
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)C3%10C%12=C%11C6=C3[Fe]4=564789%10C(=C4C=57)C9C=58
InChi:InChI=1S/C27H37N4O4S.C5H.Fe/c32-22(20-11-5-6-12-20)13-3-1-9-17-28-24(33)15-4-2-10-18-29-25(34)16-8-7-14-23-26-21(19-36-23)30-27(35)31-26
Definition date:2013-03-13
Last modified:2013-11-15
Release date:2013-11-20
Identifier:[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{6-[(6-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}hexanoyl)amino]hexanoyl}cyclopentadienyl]iron
Q1A
Q1A
Name:1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
Formula:C23 H23 N5 O2
SMILES:O=C(Nc1noc(c1)C(C)(C)C)Nc4ccc(c3c2ccnc(N)c2ccc3)cc4
InChi:InChI=1S/C23H23N5O2/c1-23(2,3)19-13-20(28-30-19)27-22(29)26-15-9-7-14(8-10-15)16-5-4-6-18-17(16)11-12-25-21(18)24/h4-13H,1-3H3,(H2,24,25)(H2,26,27,28,29)
Definition date:2013-11-08
Last modified:2013-11-15
Release date:2013-11-20
Identifier:1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
BVB
BVB
Name:5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol
Formula:C14 H11 Br O2
SMILES:Brc2ccc(/C=C/c1cc(O)cc(O)c1)cc2
InChi:InChI=1S/C14H11BrO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H/b2-1+
Definition date:2013-09-20
Last modified:2013-11-15
Release date:2013-11-20
Identifier:5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol
2B7
2B7
Name:1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea
Formula:C20 H23 N5 O2 S
SMILES:O=C1C(=Cc2nc(sc2N1CCC(C)C)NC(=O)NC/C=C)c3cccnc3
InChi:InChI=1S/C20H23N5O2S/c1-4-8-22-19(27)24-20-23-16-11-15(14-6-5-9-21-12-14)17(26)25(18(16)28-20)10-7-13(2)3/h4-6,9,11-13H,1,7-8,10H2,2-3H3,(H2,22,23,24,27)
Definition date:2013-09-18
Last modified:2013-11-15
Release date:2013-11-20
Identifier:1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea
2J9
2J9
Name:4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
Formula:C10 H11 F N2 O2 S
SMILES:Fc1ccc2c(c1)S(=O)(=O)NCN2C3CC3
InChi:InChI=1S/C10H11FN2O2S/c11-7-1-4-9-10(5-7)16(14,15)12-6-13(9)8-2-3-8/h1,4-5,8,12H,2-3,6H2
Definition date:2013-10-28
Last modified:2013-11-15
Release date:2013-11-20
Identifier:4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
19P
19P
Name:1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one
Formula:C24 H26 N6 O3
SMILES:O=C(N5CCC(N3C(=O)N(c2cnc1ccc(nc1c23)c4ccc(nc4)C)C)CC5)C(O)C
InChi:InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1
Definition date:2012-11-12
Last modified:2013-11-15
Release date:2013-11-20
Identifier:1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one
1C7
1C7
Name:(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenyl-1H-imidazol-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:C23 H26 N6 O
SMILES:O=C1N(c3cnc(nc3N(C1CC)C2CCCC2)n5ccnc5c4ccccc4)C
InChi:InChI=1S/C23H26N6O/c1-3-18-22(30)27(2)19-15-25-23(26-21(19)29(18)17-11-7-8-12-17)28-14-13-24-20(28)16-9-5-4-6-10-16/h4-6,9-10,13-15,17-18H,3,7-8,11-12H2,1-2H3/t18-/m1/s1
Definition date:2012-12-03
Last modified:2013-11-15
Release date:2013-11-20
Identifier:(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenyl-1H-imidazol-1-yl)-7,8-dihydropteridin-6(5H)-one
29K
29K
Name:(7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
Formula:C28 H30 N4 O
SMILES:O=C5c4c1c6c(nc1c3c(c2ccccc2n3CCCCN)c4C(N5)CC(C)C)cccc6
InChi:InChI=1S/C28H30N4O/c1-16(2)15-20-24-23-18-10-4-6-12-21(18)32(14-8-7-13-29)27(23)26-22(25(24)28(33)31-20)17-9-3-5-11-19(17)30-26/h3-6,9-12,16,20,30H,7-8,13-15,29H2,1-2H3,(H,31,33)/t20-/m0/s1
Definition date:2013-09-11
Last modified:2013-11-15
Release date:2013-11-20
Identifier:(7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
VSI
VSI
Name:N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide
Formula:C21 H18 Cl2 N6 O2
SMILES:Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[N@H])NC(=O)Cn3c2cc(C#N)ccc2cc3
InChi:InChI=1S/C21H18Cl2N6O2/c1-12(30)27-20-16(22)6-14(7-17(20)23)10-26-21(25)28-19(31)11-29-5-4-15-3-2-13(9-24)8-18(15)29/h2-8H,10-11H2,1H3,(H,27,30)(H3,25,26,28,31)
Definition date:2013-01-28
Last modified:2013-11-08
Release date:2013-11-13
Identifier:N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide
VTI
VTI
Name:N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide
Formula:C20 H19 Cl2 N5 O2
SMILES:Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[N@H])NC(=O)Cn3c2ccccc2cc3
InChi:InChI=1S/C20H19Cl2N5O2/c1-12(28)25-19-15(21)8-13(9-16(19)22)10-24-20(23)26-18(29)11-27-7-6-14-4-2-3-5-17(14)27/h2-9H,10-11H2,1H3,(H,25,28)(H3,23,24,26,29)
Definition date:2013-01-28
Last modified:2013-11-08
Release date:2013-11-13
Identifier:N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide

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數據於2024-09-11公開中

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