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1G7
1G7
Name:(3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione
Formula:C18 H18 N2 O5
SMILES:O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cc(O)c(O)cc3
InChi:InChI=1S/C18H18N2O5/c21-12-4-1-10(2-5-12)7-13-17(24)20-14(18(25)19-13)8-11-3-6-15(22)16(23)9-11/h1-6,9,13-14,21-23H,7-8H2,(H,19,25)(H,20,24)/t13-,14-/m0/s1
Definition date:2013-01-22
Last modified:2013-04-26
Release date:2013-05-01
Identifier:(3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione
1G9
1G9
Name:(3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione
Formula:C12 H14 N2 O3
SMILES:O=C1NC(C(=O)NC1C)Cc2ccc(O)cc2
InChi:InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16)/t7-,10-/m0/s1
Definition date:2013-01-22
Last modified:2013-04-26
Release date:2013-05-01
Identifier:(3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione
1GB
1GB
Name:(3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
Formula:C20 H19 N3 O3
SMILES:O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cnc4ccccc34
InChi:InChI=1S/C20H19N3O3/c24-14-7-5-12(6-8-14)9-17-19(25)23-18(20(26)22-17)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21,24H,9-10H2,(H,22,26)(H,23,25)/t17-,18-/m0/s1
Definition date:2013-01-22
Last modified:2013-04-26
Release date:2013-05-01
Identifier:(3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
1H5
1H5
Name:N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C18 H14 F3 N5 O2
SMILES:FCC1(N=C(OCC1F)N)c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F
InChi:InChI=1S/C18H14F3N5O2/c19-9-18(15(21)8-28-17(23)26-18)12-5-11(2-3-13(12)20)25-16(27)14-4-1-10(6-22)7-24-14/h1-5,7,15H,8-9H2,(H2,23,26)(H,25,27)/t15-,18+/m0/s1
Definition date:2013-02-04
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1H6
1H6
Name:N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C18 H15 F2 N5 O2
SMILES:FC1C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
InChi:InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18-/m1/s1
Definition date:2013-02-04
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1MY
1MY
Name:{(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid
Formula:C22 H23 Cl2 N O5
SMILES:Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(CC)CO)CC(=O)O
InChi:InChI=1S/C22H23Cl2NO5/c1-2-17(12-26)25-20(13-6-8-15(23)9-7-13)21(14-4-3-5-16(24)10-14)30-18(22(25)29)11-19(27)28/h3-10,17-18,20-21,26H,2,11-12H2,1H3,(H,27,28)/t17-,18-,20+,21-/m0/s1
Definition date:2013-04-02
Last modified:2013-04-26
Release date:2013-05-01
Identifier:{(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid
1H7
1H7
Name:N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C18 H15 F2 N5 O2
SMILES:FC1C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
InChi:InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1
Definition date:2013-02-04
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1HG
1HG
Name:N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C19 H14 F5 N5 O2
SMILES:FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
InChi:InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1
Definition date:2013-02-07
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1HH
1HH
Name:N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C19 H14 F5 N5 O2
SMILES:FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
InChi:InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15+,18+/m0/s1
Definition date:2013-02-07
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1PJ
1PJ
Name:1-(4-methoxyphenyl)cyclopropanecarboxylic acid
Formula:C11 H12 O3
SMILES:O=C(O)C2(c1ccc(OC)cc1)CC2
InChi:InChI=1S/C11H12O3/c1-14-9-4-2-8(3-5-9)11(6-7-11)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)
Definition date:2013-04-20
Last modified:2013-04-26
Release date:2013-05-01
Identifier:1-(4-methoxyphenyl)cyclopropanecarboxylic acid
1HJ
1HJ
Name:N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C19 H15 F4 N5 O2
SMILES:FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(C)C3)N
InChi:InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18+/m1/s1
Definition date:2013-02-07
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1PK
1PK
Name:1H-perimidin-2-amine
Formula:C11 H9 N3
SMILES:N=3c2cccc1cccc(c12)NC=3N
InChi:InChI=1S/C11H9N3/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8/h1-6H,(H3,12,13,14)
Definition date:2013-04-20
Last modified:2013-04-26
Release date:2013-05-01
Identifier:1H-perimidin-2-amine
1HL
1HL
Name:N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C19 H15 F4 N5 O2
SMILES:FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(C)C3)N
InChi:InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
Definition date:2013-02-07
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1HM
1HM
Name:N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C19 H14 F5 N5 O2
SMILES:FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(CF)C3)N
InChi:InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1
Definition date:2013-02-07
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1HO
1HO
Name:N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C18 H13 F4 N5 O2
SMILES:FC1(F)C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)CF
InChi:InChI=1S/C18H13F4N5O2/c19-8-17(18(21,22)9-29-16(24)27-17)12-5-11(2-3-13(12)20)26-15(28)14-4-1-10(6-23)7-25-14/h1-5,7H,8-9H2,(H2,24,27)(H,26,28)/t17-/m1/s1
Definition date:2013-02-07
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1HQ
1HQ
Name:N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Formula:C18 H14 F3 N5 O2
SMILES:FC(F)C1(N=C(OCC1)N)c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F
InChi:InChI=1S/C18H14F3N5O2/c19-13-3-2-11(25-15(27)14-4-1-10(8-22)9-24-14)7-12(13)18(16(20)21)5-6-28-17(23)26-18/h1-4,7,9,16H,5-6H2,(H2,23,26)(H,25,27)/t18-/m0/s1
Definition date:2013-02-07
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
1L6
1L6
Name:1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one
Formula:C23 H28 N6 O2
SMILES:O=C1NCC(=Nc2c(nn(c12)CCO)C(C)(C)CC)c4ccc(n3ccnc3C)cc4
InChi:InChI=1S/C23H28N6O2/c1-5-23(3,4)21-19-20(29(27-21)12-13-30)22(31)25-14-18(26-19)16-6-8-17(9-7-16)28-11-10-24-15(28)2/h6-11,30H,5,12-14H2,1-4H3,(H,25,31)
Definition date:2013-03-14
Last modified:2013-04-26
Release date:2013-05-01
Identifier:1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one
1LX
1LX
Name:imidazo[1,2-a]pyridin-5-amine
Formula:C7 H7 N3
SMILES:n1ccn2c(cccc12)N
InChi:InChI=1S/C7H7N3/c8-6-2-1-3-7-9-4-5-10(6)7/h1-5H,8H2
Definition date:2013-03-24
Last modified:2013-04-26
Release date:2013-05-01
Identifier:imidazo[1,2-a]pyridin-5-amine
1LY
1LY
Name:imidazo[1,2-a]pyridin-6-amine
Formula:C7 H7 N3
SMILES:n1ccn2cc(ccc12)N
InChi:InChI=1S/C7H7N3/c8-6-1-2-7-9-3-4-10(7)5-6/h1-5H,8H2
Definition date:2013-03-25
Last modified:2013-04-26
Release date:2013-05-01
Identifier:imidazo[1,2-a]pyridin-6-amine
1LZ
1LZ
Name:1H-pyrrolo[3,2-b]pyridin-6-ylmethanol
Formula:C8 H8 N2 O
SMILES:n1cc(cc2c1ccn2)CO
InChi:InChI=1S/C8H8N2O/c11-5-6-3-8-7(10-4-6)1-2-9-8/h1-4,9,11H,5H2
Definition date:2013-03-25
Last modified:2013-04-26
Release date:2013-05-01
Identifier:1H-pyrrolo[3,2-b]pyridin-6-ylmethanol
1M2
1M2
Name:N-methyl-1H-benzimidazol-2-amine
Formula:C8 H9 N3
SMILES:n2c1ccccc1nc2NC
InChi:InChI=1S/C8H9N3/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,9,10,11)
Definition date:2013-03-26
Last modified:2013-04-26
Release date:2013-05-01
Identifier:N-methyl-1H-benzimidazol-2-amine
1MJ
1MJ
Name:1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde
Formula:C8 H6 N2 O
SMILES:O=Cc1cc2c(nc1)ccn2
InChi:InChI=1S/C8H6N2O/c11-5-6-3-8-7(10-4-6)1-2-9-8/h1-5,9H
Definition date:2013-03-29
Last modified:2013-04-26
Release date:2013-05-01
Identifier:1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde
1MN
1MN
Name:(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
Formula:C24 H21 Br2 N O2
SMILES:Brc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Br)cc2)C)Cc4ccccc4
InChi:InChI=1S/C24H21Br2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m0/s1
Definition date:2013-04-02
Last modified:2013-04-26
Release date:2013-05-01
Identifier:(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
1MO
1MO
Name:(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one
Formula:C24 H21 Cl2 N O2
SMILES:Clc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C)Cc4ccccc4
InChi:InChI=1S/C24H21Cl2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m0/s1
Definition date:2013-04-02
Last modified:2013-04-26
Release date:2013-05-01
Identifier:(2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one
1MQ
1MQ
Name:(2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
Formula:C28 H24 Cl2 F N O4
SMILES:Clc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(/C=C/C)C(=O)O)Cc4ccc(F)cc4
InChi:InChI=1S/C28H24Cl2FNO4/c1-2-3-23(28(34)35)32-25(18-6-10-20(29)11-7-18)26(19-8-12-21(30)13-9-19)36-24(27(32)33)16-17-4-14-22(31)15-5-17/h2-15,23-26H,16H2,1H3,(H,34,35)/b3-2+/t23-,24+,25-,26+/m1/s1
Definition date:2013-04-02
Last modified:2013-04-26
Release date:2013-05-01
Identifier:(2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid

223532

数据于2024-08-07公开中

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