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38N
38N
Name:N-(morpholin-4-ylacetyl)-L-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide
Formula:C31 H48 N4 O7
SMILES:O=C(NC(C(=O)NC(C(=O)NC(C(=O)C(C)CO)CC1CCCCC1)Cc2ccc(OC)cc2)C)CN3CCOCC3
InChi:InChI=1S/C31H48N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h9-12,21-23,26-27,36H,4-8,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22+,26+,27+/m1/s1
Definition date:2014-07-08
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-(morpholin-4-ylacetyl)-L-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide
38T
38T
Name:5-methyluridine
Formula:C10 H14 N2 O6
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2O)CO
InChi:InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
Definition date:2014-07-08
Last modified:2014-07-18
Release date:2014-07-23
Identifier:5-methyluridine
38X
38X
Name:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide
Formula:C37 H46 N4 O5
SMILES:O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)CC5CCCCC5
InChi:InChI=1S/C37H46N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h7-10,13-16,20,22,24-25,32-33,38,42H,4-6,11-12,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1
Definition date:2014-07-09
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide
38Z
38Z
Name:(3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide
Formula:C33 H33 N9 O2
SMILES:O=C(N3CCN(c2ccc(c1ncccn1)cc2)CC3)CN7CCC(C(=O)Nc5cc6c(c4ccncc4)nnc6cc5)C7
InChi:InChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/t25-/m1/s1
Definition date:2014-07-09
Last modified:2014-07-18
Release date:2014-07-23
Identifier:(3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide
390
390
Name:4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
Formula:C24 H20 Cl2 F N5 O2
SMILES:Clc1cccc(c1)C(NC(=O)c4cc(c2nc(ncc2C)Nc3ccc(F)cc3Cl)cn4)CO
InChi:InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
Definition date:2014-07-09
Last modified:2014-07-18
Release date:2014-07-23
Identifier:4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
39Q
39Q
Name:N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosinamide
Formula:C31 H42 N4 O7
SMILES:O=C(NC(C(=O)NC(C(=O)NC(C(=O)C(C)CO)Cc1ccccc1)Cc2ccc(OC)cc2)C)CN3CCOCC3
InChi:InChI=1S/C31H42N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,36H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22-,26+,27+/m1/s1
Definition date:2014-07-10
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosinamide
39V
39V
Name:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
Formula:C37 H40 N4 O5
SMILES:O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)Cc5ccccc5
InChi:InChI=1S/C37H40N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h4-16,20,22,24,32-33,38,42H,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1
Definition date:2014-07-13
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
26M
26M
Name:N-[(biphenyl-4-yloxy)acetyl]-beta-D-glucopyranosylamine
Formula:C20 H23 N O7
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)COc3ccc(c2ccccc2)cc3
InChi:InChI=1S/C20H23NO7/c22-10-15-17(24)18(25)19(26)20(28-15)21-16(23)11-27-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15,17-20,22,24-26H,10-11H2,(H,21,23)/t15-,17-,18+,19-,20-/m1/s1
Definition date:2013-09-03
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-[(biphenyl-4-yloxy)acetyl]-beta-D-glucopyranosylamine
26Q
26Q
Name:N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyranosylamine
Formula:C21 H23 N O6
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)C=Cc3ccc(c2ccccc2)cc3
InChi:InChI=1S/C21H23NO6/c23-12-16-18(25)19(26)20(27)21(28-16)22-17(24)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-11,16,18-21,23,25-27H,12H2,(H,22,24)/b11-8+/t16-,18-,19+,20-,21-/m1/s1
Definition date:2013-09-03
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyranosylamine
26R
26R
Name:N-{(2R)-2-methyl-3-[4-(propan-2-yl)phenyl]propanoyl}-beta-D-glucopyranosylamine
Formula:C19 H29 N O6
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)C(C)Cc2ccc(cc2)C(C)C
InChi:InChI=1S/C19H29NO6/c1-10(2)13-6-4-12(5-7-13)8-11(3)18(25)20-19-17(24)16(23)15(22)14(9-21)26-19/h4-7,10-11,14-17,19,21-24H,8-9H2,1-3H3,(H,20,25)/t11-,14-,15-,16+,17-,19-/m1/s1
Definition date:2013-09-03
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-{(2R)-2-methyl-3-[4-(propan-2-yl)phenyl]propanoyl}-beta-D-glucopyranosylamine
26V
26V
Name:N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta-D-glucopyranosylamine
Formula:C20 H29 N O6
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)CCCc2ccc3c(c2)CCCC3
InChi:InChI=1S/C20H29NO6/c22-11-15-17(24)18(25)19(26)20(27-15)21-16(23)7-3-4-12-8-9-13-5-1-2-6-14(13)10-12/h8-10,15,17-20,22,24-26H,1-7,11H2,(H,21,23)/t15-,17-,18+,19-,20-/m1/s1
Definition date:2013-09-03
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta-D-glucopyranosylamine
26W
26W
Name:N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosylamine
Formula:C18 H27 N O6
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)CC(c2ccc(cc2)CC)C
InChi:InChI=1S/C18H27NO6/c1-3-11-4-6-12(7-5-11)10(2)8-14(21)19-18-17(24)16(23)15(22)13(9-20)25-18/h4-7,10,13,15-18,20,22-24H,3,8-9H2,1-2H3,(H,19,21)/t10-,13-,15-,16+,17-,18-/m1/s1
Definition date:2013-09-03
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosylamine
26Y
26Y
Name:N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyranosylamine
Formula:C18 H25 N O6
SMILES:O=C(NC1OC(C(O)C(O)C1O)CO)C=Cc2ccc(cc2)C(C)C
InChi:InChI=1S/C18H25NO6/c1-10(2)12-6-3-11(4-7-12)5-8-14(21)19-18-17(24)16(23)15(22)13(9-20)25-18/h3-8,10,13,15-18,20,22-24H,9H2,1-2H3,(H,19,21)/b8-5+/t13-,15-,16+,17-,18-/m1/s1
Definition date:2013-09-04
Last modified:2014-07-18
Release date:2014-07-23
Identifier:N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyranosylamine
953
953
Name:5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
Formula:C16 H11 Cl F3 N5 O
SMILES:FC(F)(F)c3ccc(Cl)c(c2c(cc(c1nc(ncc1)N)n2)C(=O)N)c3
InChi:InChI=1S/C16H11ClF3N5O/c17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(21)26)6-12(24-13)11-3-4-23-15(22)25-11/h1-6,24H,(H2,21,26)(H2,22,23,25)
Definition date:2014-04-30
Last modified:2014-07-18
Release date:2014-07-23
Identifier:5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
B3B
B3B
Name:2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde
Formula:C17 H13 N3 O S
SMILES:O=Cc3c(/C=N/Nc1nc(cs1)c2ccccc2)cccc3
InChi:InChI=1S/C17H13N3OS/c21-11-15-9-5-4-8-14(15)10-18-20-17-19-16(12-22-17)13-6-2-1-3-7-13/h1-12H,(H,19,20)/b18-10+
Definition date:2013-08-01
Last modified:2014-07-18
Release date:2014-07-23
Identifier:2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde
XA2
XA2
Name:(R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid
Formula:C18 H28 B Cl2 N2 O5
SMILES:O=C(O)C(N)(C2CCN(Cc1cc(Cl)c(Cl)cc1)CC2)CCCC[B-](O)(O)O
InChi:InChI=1S/C18H28BCl2N2O5/c20-15-4-3-13(11-16(15)21)12-23-9-5-14(6-10-23)18(22,17(24)25)7-1-2-8-19(26,27)28/h3-4,11,14,26-28H,1-2,5-10,12,22H2,(H,24,25)/q-1/t18-/m1/s1
Definition date:2014-04-16
Last modified:2014-07-11
Release date:2014-07-16
Identifier:{(5R)-5-amino-5-carboxy-5-[1-(3,4-dichlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)
KK1
KK1
Name:6-(4-methoxyphenyl)-N~4~-octylpyrimidine-2,4-diamine
Formula:C19 H28 N4 O
SMILES:n2c(c1ccc(OC)cc1)cc(nc2N)NCCCCCCCC
InChi:InChI=1S/C19H28N4O/c1-3-4-5-6-7-8-13-21-18-14-17(22-19(20)23-18)15-9-11-16(24-2)12-10-15/h9-12,14H,3-8,13H2,1-2H3,(H3,20,21,22,23)
Definition date:2014-05-06
Last modified:2014-07-11
Release date:2014-07-16
Identifier:6-(4-methoxyphenyl)-N~4~-octylpyrimidine-2,4-diamine
KK2
KK2
Name:4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
Formula:C15 H15 F3 N4 O
SMILES:FC(F)(F)c1ccc(cc1)c3nc(nc(N2CCOCC2)c3)N
InChi:InChI=1S/C15H15F3N4O/c16-15(17,18)11-3-1-10(2-4-11)12-9-13(21-14(19)20-12)22-5-7-23-8-6-22/h1-4,9H,5-8H2,(H2,19,20,21)
Definition date:2014-05-05
Last modified:2014-07-11
Release date:2014-07-16
Identifier:4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
KK3
KK3
Name:4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
Formula:C17 H19 F3 N4
SMILES:FC(F)(F)c1ccc(cc1)c2nc(nc(c2)N3CCC(CC3)C)N
InChi:InChI=1S/C17H19F3N4/c1-11-6-8-24(9-7-11)15-10-14(22-16(21)23-15)12-2-4-13(5-3-12)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H2,21,22,23)
Definition date:2014-05-05
Last modified:2014-07-11
Release date:2014-07-16
Identifier:4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
0NK
0NK
Name:6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine
Formula:C16 H23 N3 O3
SMILES:n2c1c(cc(OC)c(OC)c1OC)c(nc2)NC(CC)CC
InChi:InChI=1S/C16H23N3O3/c1-6-10(7-2)19-16-11-8-12(20-3)14(21-4)15(22-5)13(11)17-9-18-16/h8-10H,6-7H2,1-5H3,(H,17,18,19)
Definition date:2012-08-16
Last modified:2014-07-11
Release date:2014-07-16
Identifier:6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine
0NY
0NY
Name:7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine
Formula:C17 H21 N5 O2
SMILES:O(c3ccc2c(ncnc2NC(Cc1cc(nn1)C)C)c3OC)C
InChi:InChI=1S/C17H21N5O2/c1-10(7-12-8-11(2)21-22-12)20-17-13-5-6-14(23-3)16(24-4)15(13)18-9-19-17/h5-6,8-10H,7H2,1-4H3,(H,21,22)(H,18,19,20)/t10-/m0/s1
Definition date:2012-08-16
Last modified:2014-07-11
Release date:2014-07-16
Identifier:7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinazolin-4-amine
2WU
2WU
Name:6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:C10 H10 N6 O
SMILES:O=C2c3cc1nc(NC)nc1cc3N=C(N)N2
InChi:InChI=1S/C10H10N6O/c1-12-10-14-6-2-4-5(3-7(6)15-10)13-9(11)16-8(4)17/h2-3H,1H3,(H2,12,14,15)(H3,11,13,16,17)
Definition date:2014-03-21
Last modified:2014-07-11
Release date:2014-07-16
Identifier:6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
31R
31R
Name:3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid
Formula:C18 H14 O5
SMILES:O=C(O)CCc2c(O)cc1OC(=O)C=C(c1c2)c3ccccc3
InChi:InChI=1S/C18H14O5/c19-15-10-16-14(8-12(15)6-7-17(20)21)13(9-18(22)23-16)11-4-2-1-3-5-11/h1-5,8-10,19H,6-7H2,(H,20,21)
Definition date:2014-05-22
Last modified:2014-07-11
Release date:2014-07-16
Identifier:3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid
31T
31T
Name:4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]pyridazin-3(2H)-one
Formula:C21 H16 N2 O5
SMILES:O=C1C(O)=CC(=NN1)CCc3c(O)cc2OC(=O)C=C(c2c3)c4ccccc4
InChi:InChI=1S/C21H16N2O5/c24-17-11-19-16(15(10-20(26)28-19)12-4-2-1-3-5-12)8-13(17)6-7-14-9-18(25)21(27)23-22-14/h1-5,8-11,24H,6-7H2,(H,22,25)(H,23,27)
Definition date:2014-05-22
Last modified:2014-07-11
Release date:2014-07-16
Identifier:4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]pyridazin-3(2H)-one
35S
35S
Name:{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
Formula:C31 H32 Cl2 N2 O3
SMILES:O=C(O)CC5(C(=O)N(C(c1nc(ccc1)C2CC2)CC)C(c3ccc(Cl)cc3)C(c4cccc(Cl)c4)C5)C
InChi:InChI=1S/C31H32Cl2N2O3/c1-3-27(26-9-5-8-25(34-26)19-10-11-19)35-29(20-12-14-22(32)15-13-20)24(21-6-4-7-23(33)16-21)17-31(2,30(35)38)18-28(36)37/h4-9,12-16,19,24,27,29H,3,10-11,17-18H2,1-2H3,(H,36,37)/t24-,27+,29-,31-/m1/s1
Definition date:2014-06-20
Last modified:2014-07-11
Release date:2014-07-16
Identifier:{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid

223532

數據於2024-08-07公開中

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