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76Y
76Y
Name:1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide
Formula:C12 H11 Cl N2 O
SMILES:NC(=O)c1cccn1Cc2ccccc2Cl
InChi:InChI=1S/C12H11ClN2O/c13-10-5-2-1-4-9(10)8-15-7-3-6-11(15)12(14)16/h1-7H,8H2,(H2,14,16)
Definition date:2016-09-08
Last modified:2017-01-06
Release date:2017-01-11
Identifier:1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide
76Z
76Z
Name:10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
Formula:C17 H17 N3 O3
SMILES:CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N)=O
InChi:InChI=1S/C17H17N3O3/c1-17(2,22)6-5-11-3-4-14-12(9-11)16-19-13(15(18)21)10-20(16)7-8-23-14/h3-4,9-10,22H,7-8H2,1-2H3,(H2,18,21)
Definition date:2016-09-08
Last modified:2017-01-06
Release date:2017-01-11
Identifier:10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
774
774
Name:6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide
Formula:C12 H10 N2 O2 S
SMILES:NC(=O)c1ccc2OCCc3ccsc3c2n1
InChi:InChI=1S/C12H10N2O2S/c13-12(15)8-1-2-9-10(14-8)11-7(3-5-16-9)4-6-17-11/h1-2,4,6H,3,5H2,(H2,13,15)
Definition date:2016-09-08
Last modified:2017-01-06
Release date:2017-01-11
Identifier:6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide
7C0
7C0
Name:(1S)-6-amino-1-(3-chlorophenyl)hexyl hydrogen carbonate
Formula:C13 H18 Cl N O3
SMILES:O=C(OC(CCCCCN)c1cc(ccc1)Cl)O
InChi:InChI=1S/C13H18ClNO3/c14-11-6-4-5-10(9-11)12(18-13(16)17)7-2-1-3-8-15/h4-6,9,12H,1-3,7-8,15H2,(H,16,17)/t12-/m0/s1
Definition date:2016-09-30
Last modified:2017-01-06
Release date:2017-01-11
Identifier:(1S)-6-amino-1-(3-chlorophenyl)hexyl hydrogen carbonate
7C2
7C2
Name:(6R)-1-aminoundecan-6-yl hydrogen carbonate
Formula:C12 H25 N O3
SMILES:CCCCCC(CCCCCN)OC(O)=O
InChi:InChI=1S/C12H25NO3/c1-2-3-5-8-11(16-12(14)15)9-6-4-7-10-13/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m1/s1
Definition date:2016-09-30
Last modified:2017-01-06
Release date:2017-01-11
Identifier:(6R)-1-aminoundecan-6-yl hydrogen carbonate
7C7
7C7
Name:N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide
Formula:C32 H40 N4 O5
SMILES:C(NC(C(=O)NC(C(=O)NCc1c2c(ccc1)cccc2)COC)CC(N(CC)CC)=O)(=O)CCc3ccccc3
InChi:InChI=1S/C32H40N4O5/c1-4-36(5-2)30(38)20-27(34-29(37)19-18-23-12-7-6-8-13-23)32(40)35-28(22-41-3)31(39)33-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,27-28H,4-5,18-22H2,1-3H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1
Definition date:2016-10-03
Last modified:2017-01-06
Release date:2017-01-11
Identifier:N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide
7CD
7CD
Name:1-(naphthalen-1-yl)methanamine
Formula:C11 H11 N
SMILES:c1ccc(c2c1cccc2)CN
InChi:InChI=1S/C11H11N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8,12H2
Definition date:2016-10-03
Last modified:2017-01-06
Release date:2017-01-11
Identifier:1-(naphthalen-1-yl)methanamine
7CU
7CU
Name:5-{[(2S)-2-aminopropyl]amino}-3-(1H-indol-2-yl)pyrazine-2-carboxamide
Formula:C16 H18 N6 O
SMILES:c1(ncc(nc1c2cc3c(n2)cccc3)NCC(C)N)C(=O)N
InChi:InChI=1S/C16H18N6O/c1-9(17)7-19-13-8-20-15(16(18)23)14(22-13)12-6-10-4-2-3-5-11(10)21-12/h2-6,8-9,21H,7,17H2,1H3,(H2,18,23)(H,19,22)/t9-/m0/s1
Definition date:2016-10-05
Last modified:2017-01-06
Release date:2017-01-11
Identifier:5-{[(2S)-2-aminopropyl]amino}-3-(1H-indol-2-yl)pyrazine-2-carboxamide
7D9
7D9
Name:(16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-8-[(2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid
Formula:C22 H31 N4 O12 P S
SMILES:Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)[S](O)(=O)=O)C(=O)NC(=O)N3
InChi:InChI=1S/C22H31N4O12PS/c1-9-5-11-16-15(10(9)2)22(3,4)6-14(40(35,36)37)26(16)17-19(23-21(31)24-20(17)30)25(11)7-12(27)18(29)13(28)8-38-39(32,33)34/h5,12-14,18,27-29H,6-8H2,1-4H3,(H2,32,33,34)(H,35,36,37)(H2,23,24,30,31)/t12-,13+,14+,18-/m0/s1
Definition date:2016-10-10
Last modified:2017-01-06
Release date:2017-01-11
Identifier:(16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-8-[(2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid
7E5
7E5
Name:(2~{S},4~{R})-4-(2-carboxyphenoxy)pyrrolidine-2-carboxylic acid
Formula:C12 H13 N O5
SMILES:OC(=O)[CH]1C[CH](CN1)Oc2ccccc2C(O)=O
InChi:InChI=1S/C12H13NO5/c14-11(15)8-3-1-2-4-10(8)18-7-5-9(12(16)17)13-6-7/h1-4,7,9,13H,5-6H2,(H,14,15)(H,16,17)/t7-,9+/m1/s1
Definition date:2016-10-14
Last modified:2017-01-06
Release date:2017-01-11
Identifier:(2~{S},4~{R})-4-(2-carboxyphenoxy)pyrrolidine-2-carboxylic acid
7GS
7GS
Name:{2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone
Formula:C31 H31 F N8 O2
SMILES:c7c(c(c1cc2c(cc1)c(nn2)c4nc3CCN(Cc3n4)C(=O)c5ncc(nc5)N6CCCCC6)cc(c7O)F)CC
InChi:InChI=1S/C31H31FN8O2/c1-2-18-13-27(41)22(32)14-21(18)19-6-7-20-24(12-19)37-38-29(20)30-35-23-8-11-40(17-26(23)36-30)31(42)25-15-34-28(16-33-25)39-9-4-3-5-10-39/h6-7,12-16,41H,2-5,8-11,17H2,1H3,(H,35,36)(H,37,38)
Definition date:2016-10-24
Last modified:2017-01-06
Release date:2017-01-11
Identifier:{2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone
7GT
7GT
Name:{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone
Formula:C24 H30 N6 O3 S
SMILES:c1cccc(c1)S(C5CCN(C(N2CCC(C(C2)N(C)c4c3ccnc3ncn4)C)=O)C5)(=O)=O
InChi:InChI=1S/C24H30N6O3S/c1-17-9-12-30(15-21(17)28(2)23-20-8-11-25-22(20)26-16-27-23)24(31)29-13-10-19(14-29)34(32,33)18-6-4-3-5-7-18/h3-8,11,16-17,19,21H,9-10,12-15H2,1-2H3,(H,25,26,27)/t17-,19-,21+/m1/s1
Definition date:2016-10-24
Last modified:2017-01-06
Release date:2017-01-11
Identifier:{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone
7GV
7GV
Name:{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}(pyrrolidin-1-yl)methanone
Formula:C18 H26 N6 O
SMILES:C3CC(C(N(C)c2c1c(ncc1)ncn2)CN3C(=O)N4CCCC4)C
InChi:InChI=1S/C18H26N6O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1
Definition date:2016-10-24
Last modified:2017-01-06
Release date:2017-01-11
Identifier:{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}(pyrrolidin-1-yl)methanone
7GX
7GX
Name:6-(2-ethyl-4-hydroxyphenyl)-N-(6-methylpyridin-3-yl)-1H-indazole-3-carboxamide
Formula:C22 H20 N4 O2
SMILES:c1c(c(ccc1O)c4cc3nnc(C(Nc2ccc(C)nc2)=O)c3cc4)CC
InChi:InChI=1S/C22H20N4O2/c1-3-14-10-17(27)7-9-18(14)15-5-8-19-20(11-15)25-26-21(19)22(28)24-16-6-4-13(2)23-12-16/h4-12,27H,3H2,1-2H3,(H,24,28)(H,25,26)
Definition date:2016-10-24
Last modified:2017-01-06
Release date:2017-01-11
Identifier:6-(2-ethyl-4-hydroxyphenyl)-N-(6-methylpyridin-3-yl)-1H-indazole-3-carboxamide
7GY
7GY
Name:6-(2-ethyl-4-hydroxyphenyl)-1H-indazole-3-carboxamide
Formula:C16 H15 N3 O2
SMILES:c1c(c(ccc1O)c2ccc3c(c2)nnc3C(=O)N)CC
InChi:InChI=1S/C16H15N3O2/c1-2-9-7-11(20)4-6-12(9)10-3-5-13-14(8-10)18-19-15(13)16(17)21/h3-8,20H,2H2,1H3,(H2,17,21)(H,18,19)
Definition date:2016-10-24
Last modified:2017-01-06
Release date:2017-01-11
Identifier:6-(2-ethyl-4-hydroxyphenyl)-1H-indazole-3-carboxamide
7GZ
7GZ
Name:4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol
Formula:C22 H18 N4 O
SMILES:c5c(ccc(c1ccc4c(c1)nnc4c3nc2ccccc2n3)c5CC)O
InChi:InChI=1S/C22H18N4O/c1-2-13-11-15(27)8-10-16(13)14-7-9-17-20(12-14)25-26-21(17)22-23-18-5-3-4-6-19(18)24-22/h3-12,27H,2H2,1H3,(H,23,24)(H,25,26)
Definition date:2016-10-24
Last modified:2017-01-06
Release date:2017-01-11
Identifier:4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol
7HJ
7HJ
Name:N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide
Formula:C37 H39 F N4 O4
SMILES:C([C@H]=Cc1ccccc1)(=O)NC(C(=O)NC(Cc2ccc(cc2)F)C(=O)NCc3c4c(ccc3)cccc4)CC(=O)N(CC)CC
InChi:InChI=1S/C37H39FN4O4/c1-3-42(4-2)35(44)24-33(40-34(43)22-19-26-11-6-5-7-12-26)37(46)41-32(23-27-17-20-30(38)21-18-27)36(45)39-25-29-15-10-14-28-13-8-9-16-31(28)29/h5-22,32-33H,3-4,23-25H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)/b22-19+/t32-,33-/m0/s1
Definition date:2016-10-28
Last modified:2017-01-06
Release date:2017-01-11
Identifier:N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide
7HY
7HY
Name:N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide
Formula:C31 H38 N4 O4
SMILES:C(=O)(CCc1ccccc1)NC(C(=O)NC(C)C(=O)NCc2c3c(ccc2)cccc3)CC(=O)N(CC)CC
InChi:InChI=1S/C31H38N4O4/c1-4-35(5-2)29(37)20-27(34-28(36)19-18-23-12-7-6-8-13-23)31(39)33-22(3)30(38)32-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,22,27H,4-5,18-21H2,1-3H3,(H,32,38)(H,33,39)(H,34,36)/t22-,27-/m0/s1
Definition date:2016-10-31
Last modified:2017-01-06
Release date:2017-01-11
Identifier:N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide
7HZ
7HZ
Name:N-tert-butoxy-N~2~-(5-methyl-1,2-oxazole-3-carbonyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide
Formula:C28 H35 N5 O7
SMILES:c1c(onc1C(=O)NC(C(=O)NC(COC)C(=O)NCc2c3c(ccc2)cccc3)CC(NOC(C)(C)C)=O)C
InChi:InChI=1S/C28H35N5O7/c1-17-13-22(32-39-17)27(37)30-21(14-24(34)33-40-28(2,3)4)26(36)31-23(16-38-5)25(35)29-15-19-11-8-10-18-9-6-7-12-20(18)19/h6-13,21,23H,14-16H2,1-5H3,(H,29,35)(H,30,37)(H,31,36)(H,33,34)/t21-,23-/m0/s1
Definition date:2016-10-31
Last modified:2017-01-06
Release date:2017-01-11
Identifier:N-tert-butoxy-N~2~-(5-methyl-1,2-oxazole-3-carbonyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide
P6M
P6M
Name:(4S,6R)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
Formula:C17 H20 F5 N3 S
SMILES:Fc2cc(F)c(CNC1(C(F)(F)F)CC1)cc2C3(C)N=C(SC(C3)C)N
InChi:InChI=1S/C17H20F5N3S/c1-9-7-15(2,25-14(23)26-9)11-5-10(12(18)6-13(11)19)8-24-16(3-4-16)17(20,21)22/h5-6,9,24H,3-4,7-8H2,1-2H3,(H2,23,25)/t9-,15+/m1/s1
Definition date:2016-09-29
Last modified:2017-01-06
Release date:2017-01-11
Identifier:(4S,6R)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
P6U
P6U
Name:(4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
Formula:C16 H18 F5 N3 S
SMILES:CC1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F
InChi:InChI=1S/C16H18F5N3S/c1-14(4-5-25-13(22)24-14)10-6-9(11(17)7-12(10)18)8-23-15(2-3-15)16(19,20)21/h6-7,23H,2-5,8H2,1H3,(H2,22,24)/t14-/m0/s1
Definition date:2016-08-23
Last modified:2017-01-06
Release date:2017-01-11
Identifier:(4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
7J0
7J0
Name:(2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-piperidin-1-yl-butanamide
Formula:C33 H40 N4 O5
SMILES:C(=O)(CCc1ccccc1)NC(CC(=O)N2CCCCC2)C(=O)NC(COC)C(=O)NCc3c4c(ccc3)cccc4
InChi:InChI=1S/C33H40N4O5/c1-42-23-29(32(40)34-22-26-15-10-14-25-13-6-7-16-27(25)26)36-33(41)28(21-31(39)37-19-8-3-9-20-37)35-30(38)18-17-24-11-4-2-5-12-24/h2,4-7,10-16,28-29H,3,8-9,17-23H2,1H3,(H,34,40)(H,35,38)(H,36,41)/t28-,29-/m0/s1
Definition date:2016-10-31
Last modified:2017-01-06
Release date:2017-01-11
Identifier:(2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(piperidin-1-yl)butanamide (non-preferred name)
7J1
7J1
Name:(2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)
Formula:C32 H34 N4 O5
SMILES:C(CCc1ccccc1)(=O)NC(C(=O)NC(C(NCc2c3c(ccc2)cccc3)=O)COC)CC(n4cccc4)=O
InChi:InChI=1S/C32H34N4O5/c1-41-22-28(31(39)33-21-25-14-9-13-24-12-5-6-15-26(24)25)35-32(40)27(20-30(38)36-18-7-8-19-36)34-29(37)17-16-23-10-3-2-4-11-23/h2-15,18-19,27-28H,16-17,20-22H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1
Definition date:2016-10-31
Last modified:2017-01-06
Release date:2017-01-11
Identifier:(2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)
7J3
7J3
Name:(2S)-2-amino-4-oxo-4-(piperidin-1-yl)butanoic acid
Formula:C9 H16 N2 O3
SMILES:C(CC(=O)N1CCCCC1)(N)C(=O)O
InChi:InChI=1S/C9H16N2O3/c10-7(9(13)14)6-8(12)11-4-2-1-3-5-11/h7H,1-6,10H2,(H,13,14)/t7-/m0/s1
Definition date:2016-11-01
Last modified:2017-01-06
Release date:2017-01-11
Identifier:(2S)-2-amino-4-oxo-4-(piperidin-1-yl)butanoic acid
7J4
7J4
Name:N-tert-butoxy-L-asparagine
Formula:C8 H16 N2 O4
SMILES:O=C(C(CC(NOC(C)(C)C)=O)N)O
InChi:InChI=1S/C8H16N2O4/c1-8(2,3)14-10-6(11)4-5(9)7(12)13/h5H,4,9H2,1-3H3,(H,10,11)(H,12,13)/t5-/m0/s1
Definition date:2016-11-01
Last modified:2017-01-06
Release date:2017-01-11
Identifier:N-tert-butoxy-L-asparagine

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數據於2025-04-02公開中

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