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65U
65U
Name:5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
Formula:C21 H19 N3 O4
SMILES:c1(ccccc1)Cc4cc(C(NC3COc2ccccc2N(C)C3=O)=O)no4
InChi:InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
Definition date:2016-02-01
Last modified:2016-02-26
Release date:2016-03-02
Identifier:5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
68F
68F
Name:(2S,3S,4R,5S,2'S,3'S,4'R,5'S)-2,2'-(butane-1,4-diyl)bis(5-methylpyrrolidine-3,4-diol)
Formula:C14 H28 N2 O4
SMILES:OC1C(NC(C1O)C)CCCCC2NC(C)C(O)C2O
InChi:InChI=1S/C14H28N2O4/c1-7-11(17)13(19)9(15-7)5-3-4-6-10-14(20)12(18)8(2)16-10/h7-20H,3-6H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-/m0/s1
Definition date:2016-02-17
Last modified:2016-02-26
Release date:2016-03-02
Identifier:(2S,3S,4R,5S,2'S,3'S,4'R,5'S)-2,2'-(butane-1,4-diyl)bis(5-methylpyrrolidine-3,4-diol)
6J5
6J5
Name:5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole
Formula:C8 H7 Cl N4 O
SMILES:Clc1ccccc1OCc2[nH]nnn2
InChi:InChI=1S/C8H7ClN4O/c9-6-3-1-2-4-7(6)14-5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
Definition date:2015-10-29
Last modified:2016-02-26
Release date:2016-03-02
Identifier:5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole
6ZX
6ZX
Name:(E)-3-(4-chlorophenyl)but-2-enoic acid
Formula:C10 H9 Cl O2
SMILES:CC(=CC(O)=O)c1ccc(Cl)cc1
InChi:InChI=1S/C10H9ClO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)/b7-6+
Definition date:2015-10-28
Last modified:2016-02-26
Release date:2016-03-02
Identifier:(E)-3-(4-chlorophenyl)but-2-enoic acid
5O6
5O6
Name:(~{E})-3-(4-methoxyphenyl)but-2-enoic acid
Formula:C11 H12 O3
SMILES:COc1ccc(cc1)C(C)=CC(O)=O
InChi:InChI=1S/C11H12O3/c1-8(7-11(12)13)9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/b8-7+
Definition date:2015-10-29
Last modified:2016-02-26
Release date:2016-03-02
Identifier:(~{E})-3-(4-methoxyphenyl)but-2-enoic acid
5OO
5OO
Name:(~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid
Formula:C9 H6 Cl2 O2
SMILES:OC(=O)C=Cc1ccc(Cl)cc1Cl
InChi:InChI=1S/C9H6Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
Definition date:2015-10-30
Last modified:2016-02-26
Release date:2016-03-02
Identifier:(~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid
5SL
5SL
Name:~{N}-[(1~{S},3~{S})-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C20 H21 N7 O
SMILES:Cc1ccc(Cc2noc(n2)[CH]3CC[CH](C3)Nc4ncnc5[nH]ncc45)cc1
InChi:InChI=1S/C20H21N7O/c1-12-2-4-13(5-3-12)8-17-25-20(28-27-17)14-6-7-15(9-14)24-18-16-10-23-26-19(16)22-11-21-18/h2-5,10-11,14-15H,6-9H2,1H3,(H2,21,22,23,24,26)/t14-,15-/m0/s1
Definition date:2015-11-23
Last modified:2016-02-26
Release date:2016-03-02
Identifier:~{N}-[(1~{S},3~{S})-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine
5SM
5SM
Name:5-[3-[bis(fluoranyl)methyl]-4-fluoranyl-phenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine
Formula:C16 H13 F3 N4
SMILES:Cc1nccn1Cc2cc(cnn2)c3ccc(F)c(c3)C(F)F
InChi:InChI=1S/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3
Definition date:2015-11-23
Last modified:2016-02-26
Release date:2016-03-02
Identifier:5-[3-[bis(fluoranyl)methyl]-4-fluoranyl-phenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine
5WK
5WK
Name:2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol
Formula:C11 H8 F4 N2 O
SMILES:Oc1ccccc1c2cc([nH]n2)C(F)(F)C(F)F
InChi:InChI=1S/C11H8F4N2O/c12-10(13)11(14,15)9-5-7(16-17-9)6-3-1-2-4-8(6)18/h1-5,10,18H,(H,16,17)
Definition date:2015-12-15
Last modified:2016-02-26
Release date:2016-03-02
Identifier:2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol
5WL
5WL
Name:6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide
Formula:C23 H21 Cl N2 O4 S
SMILES:C[S](=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc3cccc4ccccc34
InChi:InChI=1S/C23H21ClN2O4S/c1-31(28,29)26-23(27)22-19(18-12-11-16(24)14-20(18)25-22)9-5-13-30-21-10-4-7-15-6-2-3-8-17(15)21/h2-4,6-8,10-12,14,25H,5,9,13H2,1H3,(H,26,27)
Definition date:2015-12-15
Last modified:2016-02-26
Release date:2016-03-02
Identifier:6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide
5X2
5X2
Name:3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide
Formula:C26 H25 Cl N2 O4 S
SMILES:Cc1cc(OCCCc2c([nH]c3ccccc23)C(=O)N[S](=O)(=O)c4ccccc4)cc(C)c1Cl
InChi:InChI=1S/C26H25ClN2O4S/c1-17-15-19(16-18(2)24(17)27)33-14-8-12-22-21-11-6-7-13-23(21)28-25(22)26(30)29-34(31,32)20-9-4-3-5-10-20/h3-7,9-11,13,15-16,28H,8,12,14H2,1-2H3,(H,29,30)
Definition date:2015-12-17
Last modified:2016-02-26
Release date:2016-03-02
Identifier:3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide
5X3
5X3
Name:5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid
Formula:C30 H28 Cl2 N4 O7 S
SMILES:Cc1[nH]nc(C)c1c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)N[S](=O)(=O)c5oc(cc5)C(O)=O
InChi:InChI=1S/C30H28Cl2N4O7S/c1-14-12-18(13-15(2)26(14)32)42-11-5-6-19-20-7-8-21(31)25(24-16(3)34-35-17(24)4)27(20)33-28(19)29(37)36-44(40,41)23-10-9-22(43-23)30(38)39/h7-10,12-13,33H,5-6,11H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)
Definition date:2015-12-17
Last modified:2016-02-26
Release date:2016-03-02
Identifier:5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid
5XN
5XN
Name:(1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium
Formula:C14 H14 Cl N6 O4
SMILES:C=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)Cl)=O)CC([NH3+])C(=O)O
InChi:InChI=1S/C14H13ClN6O4/c15-8-3-1-2-7(4-8)6-21-18-12(17-20-21)11-9(13(22)19-25-11)5-10(16)14(23)24/h1-4,10H,5-6,16H2,(H,19,22)(H,23,24)/p+1/t10-/m0/s1
Definition date:2015-12-22
Last modified:2016-02-26
Release date:2016-03-02
Identifier:(1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium
5XO
5XO
Name:(S)-2-Amino-3-(5-(2-(3-methylbenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid
Formula:C15 H16 N6 O4
SMILES:C=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)C)=O)CC(N)C(=O)O
InChi:InChI=1S/C15H16N6O4/c1-8-3-2-4-9(5-8)7-21-18-13(17-20-21)12-10(14(22)19-25-12)6-11(16)15(23)24/h2-5,11H,6-7,16H2,1H3,(H,19,22)(H,23,24)/t11-/m0/s1
Definition date:2015-12-22
Last modified:2016-02-26
Release date:2016-03-02
Identifier:3-{5-[2-(3-methylbenzyl)-2H-tetrazol-5-yl]-3-oxo-2,3-dihydro-1,2-oxazol-4-yl}-L-alanine
5XP
5XP
Name:(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid
Formula:C15 H17 N7 O4
SMILES:NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[CH](N)C(O)=O)c1
InChi:InChI=1S/C15H17N7O4/c16-6-8-2-1-3-9(4-8)7-22-19-13(18-21-22)12-10(14(23)20-26-12)5-11(17)15(24)25/h1-4,11H,5-7,16-17H2,(H,20,23)(H,24,25)/t11-/m0/s1
Definition date:2015-12-22
Last modified:2016-02-26
Release date:2016-03-02
Identifier:(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid
61G
61G
Name:2-methylbuta-1,3-diene
Formula:C5 H8
SMILES:CC(=C)[C@H]=C
InChi:InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
Definition date:2016-01-13
Last modified:2016-02-26
Release date:2016-03-02
Identifier:2-methylbuta-1,3-diene
61H
61H
Name:(1R)-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy(oxido)-lambda~5~-phosphanyl]-1-phenanthren-2-yl-D-erythro-pentitol
Formula:C19 H19 O5 P
SMILES:P(=O)(O)OCC4OC(c3cc2ccc1ccccc1c2cc3)CC4O
InChi:InChI=1S/C19H19O5P/c20-17-10-18(24-19(17)11-23-25(21)22)14-7-8-16-13(9-14)6-5-12-3-1-2-4-15(12)16/h1-9,17-20,25H,10-11H2,(H,21,22)/t17-,18+,19+/m0/s1
Definition date:2016-01-13
Last modified:2016-02-26
Release date:2016-03-02
Identifier:(1R)-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy(oxido)-lambda~5~-phosphanyl]-1-phenanthren-2-yl-D-erythro-pentitol
KI3
KI3
Name:3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol
Formula:C15 H12 N2 O2 S
SMILES:Oc1nc2c(c(c1)C)c(c(s2)C(c3ccccc3)=O)N
InChi:InChI=1S/C15H12N2O2S/c1-8-7-10(18)17-15-11(8)12(16)14(20-15)13(19)9-5-3-2-4-6-9/h2-7H,16H2,1H3,(H,17,18)
Definition date:2016-01-27
Last modified:2016-02-19
Release date:2016-02-24
Identifier:(3-amino-6-hydroxy-4-methylthieno[2,3-b]pyridin-2-yl)(phenyl)methanone
SKT
SKT
Name:(3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid
Formula:C16 H16 O7
SMILES:O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O
InChi:InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1
Definition date:2015-12-14
Last modified:2016-02-19
Release date:2016-02-24
Identifier:(3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid
M2A
M2A
Name:[(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
Formula:C18 H22 N6 O11 P2
SMILES:CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34
InChi:InChI=1S/C18H22N6O11P2/c1-20-10-5-3-2-4-9(10)18(26)34-14-13(25)11(6-32-37(30,31)35-36(27,28)29)33-17(14)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H2,19,21,22)(H2,27,28,29)/t11-,13+,14+,17+/m0/s1
Definition date:2015-12-23
Last modified:2016-02-19
Release date:2016-02-24
Identifier:[(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
CVC
CVC
Name:[(1~{R},5~{R},6~{R},8~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,3-bis(oxidanyl)-2,4,7-trioxa-3$l^{4}-vanadabicyclo[3.3.0]octan-8-yl]methyl dihydrogen phosphate
Formula:C9 H14 N3 O10 P V
SMILES:NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH]3O[V](O)(O)O[CH]23
InChi:InChI=1S/C9H12N3O8P.2H2O.V/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18
Definition date:2015-10-19
Last modified:2016-02-19
Release date:2016-02-24
Identifier:[(1~{R},5~{R},6~{R},8~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,3-bis(oxidanyl)-2,4,7-trioxa-3$l^{4}-vanadabicyclo[3.3.0]octan-8-yl]methyl dihydrogen phosphate
3K3
3K3
Name:5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one
Formula:C25 H17 F3 N4 O3
SMILES:FC(F)(F)c1cc2nc(nc2cc1)C4C3c7c(OC34)ccc(Oc6ccnc5NC(=O)CCc56)c7
InChi:InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1
Definition date:2014-08-28
Last modified:2016-02-19
Release date:2016-02-24
Identifier:5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one
44V
44V
Name:(6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one
Formula:C7 H11 N5 O
SMILES:O=C1C2=C(N=C(N)N1)NCC(N2)C
InChi:InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)/t3-/m0/s1
Definition date:2015-02-05
Last modified:2016-02-19
Release date:2016-02-24
Identifier:(6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one
44W
44W
Name:2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one
Formula:C7 H9 N5 O
SMILES:O=C1C=2N=C(CNC=2N=C(N)N1)C
InChi:InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)
Definition date:2015-02-05
Last modified:2016-02-19
Release date:2016-02-24
Identifier:2-amino-6-methyl-7,8-dihydropteridin-4(3H)-one
4W9
4W9
Name:(4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione
Formula:C30 H45 N O5
SMILES:C32(C(C5=C(C1(CC(C(=CC1(CC(CC)C(CC2CCC4C3CCCC4O)O)C)C)C)NC5=O)O)=O)C
InChi:InChI=1S/C30H45NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h13,17-23,32-33,35H,6-12,14-15H2,1-5H3,(H,31,36)/t17-,18-,19+,20+,21-,22+,23-,28+,29-,30-/m1/s1
Definition date:2015-06-11
Last modified:2016-02-19
Release date:2016-02-24
Identifier:(4S,4aS,6aS,8R,9R,10aR,13R,14aS,18aR,18bR)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10a,13,14,18a,18b-hexadecahydro-1H-14a,17-(metheno)benzo[b]naphtho[2,1-h]azacyclododecine-16,18(15H,17H)-dione

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数据于2024-11-13公开中

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