SDF-class: Class "SDF"
In ChemmineR: Cheminformatics Toolkit for R
Description
Objects from the Class
Slots
Methods
Author(s)
References
See Also
Examples
Description
Container for storing every element of a single molecule defined in an SD/MOL
file without information loss in a list-like container. The import occurs via
the SDFstr container class. The header block is stored as named
character vector, the atom/bond blocks as matrices and the data block as named
character vector.
Objects from the Class
Objects can be created by calls of the form new("SDF", ...).
Slots
header:Object of class "character"
atomblock:Object of class "matrix"
bondblock:Object of class "matrix"
datablock:Object of class "character"
obmolRef:Object of class "ExternalReferenceOrNULL"
version:Object of class "character"
Methods
- [
signature(x = "SDF"): subsetting of class with bracket operator
- [[
signature(x = "SDF"): returns one of the four object components
- [[<-
signature(x = "SDF"): replacement method for the four sub-components
- [<-
signature(x = "SDF"): replacement method for the four sub-components
- atomblock
signature(x = "SDF"): returns atom block as matrix
- atomcount
signature(x = "SDF"): returns atom frequency
- bondblock
signature(x = "SDF"): returns bond block as matrix
- obmol
signature(x = "SDF"): returns an OBMol pointer
- coerce
signature(from = "character", to = "SDF"): as(character, "SDF")
- coerce
signature(from = "list", to = "SDF"): as(list, "SDF")
- coerce
signature(from = "SDF", to = "character"): as(sdf, "character")
- coerce
signature(from = "SDF", to = "list"): as(sdf, "list")
- coerce
signature(from = "SDF", to = "SDFset"): as(sdf, "SDFset")
- coerce
signature(from = "SDF", to = "SDFstr"): as(SDF, "SDFstr")
- coerce
signature(from = "SDFset", to = "SDF"): as(sdfset, "SDF")
- datablock
signature(x = "SDF"): returns data block as named character vector
- datablocktag
signature(x = "SDF"): returns data block as named character vector with subsetting support
- header
signature(x = "SDF"): returns header block as named character vector
- plot
signature(x = "SDF"): plots molecule structure for SDF object
- sdf2list
signature(x = "SDF"): returns SDF object as list
- sdf2str
signature(sdf = "SDF"): returns SDF object as character vector
- sdfid
signature(x = "SDF"): returns molecule ID field from header block
- show
signature(object = "SDF"): prints summary of SDF
Author(s)
Thomas Girke
References
SDF format definition: http://www.symyx.com/downloads/public/ctfile/ctfile.jsp
See Also
Related classes: SDFset, SDFstr, AP, APset
Examples
1
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13
showClass("SDF")
## Instances of SDF class
data(sdfsample); sdfset <- sdfsample
(sdf <- sdfset[[1]]) # returns first molecule in sdfset as SDF object
## Accessing SDF components
header(sdf); atomblock(sdf); bondblock(sdf); datablock(sdf)
sdfid(sdf)
## Plot molecule structure of SDF
plot(sdf) # plots to R graphics device
# sdf.visualize(sdf) # viewing in browser
Example output
Class "SDF" [package "ChemmineR"]
Slots:
Name: header atomblock bondblock
Class: character matrix matrix
Name: datablock obmolRef version
Class: character ExternalReferenceOrNULL character
Known Subclasses: "ExtSDF"
An instance of "SDF"
<<header>>
Molecule_Name
"650001"
Source
" -OEChem-07071010512D"
Comment
""
Counts_Line
" 61 64 0 0 0 0 0 0 0999 V2000"
<<atomblock>>
C1 C2 C3 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16
O_1 7.0468 0.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
O_2 12.2708 1.0492 0 0 0 0 0 0 0 0 0 0 0 0 0
... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
H_60 1.8411 -1.5985 0 0 0 0 0 0 0 0 0 0 0 0 0
H_61 2.6597 -1.2843 0 0 0 0 0 0 0 0 0 0 0 0 0
<<bondblock>>
C1 C2 C3 C4 C5 C6 C7
1 1 16 2 0 0 0 0
2 2 23 1 0 0 0 0
... ... ... ... ... ... ... ...
63 33 60 1 0 0 0 0
64 33 61 1 0 0 0 0
<<datablock>> (33 data items)
PUBCHEM_COMPOUND_CID PUBCHEM_COMPOUND_CANONICALIZED
"650001" "1"
PUBCHEM_CACTVS_COMPLEXITY PUBCHEM_CACTVS_HBOND_ACCEPTOR
"700" "7"
"..."
Molecule_Name
"650001"
Source
" -OEChem-07071010512D"
Comment
""
Counts_Line
" 61 64 0 0 0 0 0 0 0999 V2000"
C1 C2 C3 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16
O_1 7.0468 0.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
O_2 12.2708 1.0492 0 0 0 0 0 0 0 0 0 0 0 0 0
O_3 12.2708 3.1186 0 0 0 0 0 0 0 0 0 0 0 0 0
O_4 7.9128 2.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
O_5 5.3147 0.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
O_6 2.0000 0.7475 0 0 0 0 0 0 0 0 0 0 0 0 0
N_7 7.9128 -1.4161 0 0 0 0 0 0 0 0 0 0 0 0 0
N_8 8.7788 1.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
N_9 4.4487 1.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
N_10 2.6691 1.4906 0 0 0 0 0 0 0 0 0 0 0 0 0
C_11 7.0468 -1.9161 0 0 0 0 0 0 0 0 0 0 0 0 0
C_12 6.1332 -1.5094 0 0 0 0 0 0 0 0 0 0 0 0 0
C_13 6.9422 -2.9106 0 0 0 0 0 0 0 0 0 0 0 0 0
C_14 5.4641 -2.2525 0 0 0 0 0 0 0 0 0 0 0 0 0
C_15 5.9641 -3.1186 0 0 0 0 0 0 0 0 0 0 0 0 0
C_16 7.9128 -0.4161 0 0 0 0 0 0 0 0 0 0 0 0 0
C_17 8.7788 0.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_18 9.6448 1.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_19 7.9128 1.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_20 7.0468 1.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_21 10.5109 1.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_22 9.6448 2.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_23 11.3769 1.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_24 6.1808 1.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_25 11.3769 2.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_26 10.5109 3.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_27 13.1769 1.5631 0 0 0 0 0 0 0 0 0 0 0 0 0
C_28 13.1769 2.6047 0 0 0 0 0 0 0 0 0 0 0 0 0
C_29 5.3147 1.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_30 3.5827 1.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_31 3.4782 0.0894 0 0 0 0 0 0 0 0 0 0 0 0 0
C_32 2.5000 -0.1185 0 0 0 0 0 0 0 0 0 0 0 0 0
C_33 2.0933 -1.0321 0 0 0 0 0 0 0 0 0 0 0 0 0
H_34 7.0143 -1.2970 0 0 0 0 0 0 0 0 0 0 0 0 0
H_35 6.4432 -0.9724 0 0 0 0 0 0 0 0 0 0 0 0 0
H_36 5.6316 -1.1450 0 0 0 0 0 0 0 0 0 0 0 0 0
H_37 7.0071 -3.5272 0 0 0 0 0 0 0 0 0 0 0 0 0
H_38 7.5622 -2.9106 0 0 0 0 0 0 0 0 0 0 0 0 0
H_39 5.0492 -1.7918 0 0 0 0 0 0 0 0 0 0 0 0 0
H_40 4.9625 -2.6170 0 0 0 0 0 0 0 0 0 0 0 0 0
H_41 5.3977 -3.3707 0 0 0 0 0 0 0 0 0 0 0 0 0
H_42 6.1557 -3.7082 0 0 0 0 0 0 0 0 0 0 0 0 0
H_43 8.4497 -1.7261 0 0 0 0 0 0 0 0 0 0 0 0 0
H_44 8.9909 -0.4987 0 0 0 0 0 0 0 0 0 0 0 0 0
H_45 9.3894 0.1915 0 0 0 0 0 0 0 0 0 0 0 0 0
H_46 6.6482 0.6089 0 0 0 0 0 0 0 0 0 0 0 0 0
H_47 7.4453 0.6089 0 0 0 0 0 0 0 0 0 0 0 0 0
H_48 10.5109 0.4639 0 0 0 0 0 0 0 0 0 0 0 0 0
H_49 9.1079 2.8939 0 0 0 0 0 0 0 0 0 0 0 0 0
H_50 6.5793 2.0588 0 0 0 0 0 0 0 0 0 0 0 0 0
H_51 5.7822 2.0588 0 0 0 0 0 0 0 0 0 0 0 0 0
H_52 10.5109 3.7039 0 0 0 0 0 0 0 0 0 0 0 0 0
H_53 13.3860 0.9794 0 0 0 0 0 0 0 0 0 0 0 0 0
H_54 13.7878 1.6692 0 0 0 0 0 0 0 0 0 0 0 0 0
H_55 13.7878 2.4986 0 0 0 0 0 0 0 0 0 0 0 0 0
H_56 13.3860 3.1884 0 0 0 0 0 0 0 0 0 0 0 0 0
H_57 4.4487 2.2039 0 0 0 0 0 0 0 0 0 0 0 0 0
H_58 3.9389 -0.3255 0 0 0 0 0 0 0 0 0 0 0 0 0
H_59 1.5269 -0.7799 0 0 0 0 0 0 0 0 0 0 0 0 0
H_60 1.8411 -1.5985 0 0 0 0 0 0 0 0 0 0 0 0 0
H_61 2.6597 -1.2843 0 0 0 0 0 0 0 0 0 0 0 0 0
C1 C2 C3 C4 C5 C6 C7
1 1 16 2 0 0 0 0
2 2 23 1 0 0 0 0
3 2 27 1 0 0 0 0
4 3 25 1 0 0 0 0
5 3 28 1 0 0 0 0
6 4 19 2 0 0 0 0
7 5 29 2 0 0 0 0
8 6 10 1 0 0 0 0
9 6 32 1 0 0 0 0
10 7 11 1 0 0 0 0
11 7 16 1 0 0 0 0
12 7 43 1 0 0 0 0
13 8 17 1 0 0 0 0
14 8 18 1 0 0 0 0
15 8 19 1 0 0 0 0
16 9 29 1 0 0 0 0
17 9 30 1 0 0 0 0
18 9 57 1 0 0 0 0
19 10 30 2 0 0 0 0
20 11 12 1 0 0 0 0
21 11 13 1 0 0 0 0
22 11 34 1 0 0 0 0
23 12 14 1 0 0 0 0
24 12 35 1 0 0 0 0
25 12 36 1 0 0 0 0
26 13 15 1 0 0 0 0
27 13 37 1 0 0 0 0
28 13 38 1 0 0 0 0
29 14 15 1 0 0 0 0
30 14 39 1 0 0 0 0
31 14 40 1 0 0 0 0
32 15 41 1 0 0 0 0
33 15 42 1 0 0 0 0
34 16 17 1 0 0 0 0
35 17 44 1 0 0 0 0
36 17 45 1 0 0 0 0
37 18 21 2 0 0 0 0
38 18 22 1 0 0 0 0
39 19 20 1 0 0 0 0
40 20 24 1 0 0 0 0
41 20 46 1 0 0 0 0
42 20 47 1 0 0 0 0
43 21 23 1 0 0 0 0
44 21 48 1 0 0 0 0
45 22 26 2 0 0 0 0
46 22 49 1 0 0 0 0
47 23 25 2 0 0 0 0
48 24 29 1 0 0 0 0
49 24 50 1 0 0 0 0
50 24 51 1 0 0 0 0
51 25 26 1 0 0 0 0
52 26 52 1 0 0 0 0
53 27 28 1 0 0 0 0
54 27 53 1 0 0 0 0
55 27 54 1 0 0 0 0
56 28 55 1 0 0 0 0
57 28 56 1 0 0 0 0
58 30 31 1 0 0 0 0
59 31 32 2 0 0 0 0
60 31 58 1 0 0 0 0
61 32 33 1 0 0 0 0
62 33 59 1 0 0 0 0
63 33 60 1 0 0 0 0
64 33 61 1 0 0 0 0
PUBCHEM_COMPOUND_CID
"650001"
PUBCHEM_COMPOUND_CANONICALIZED
"1"
PUBCHEM_CACTVS_COMPLEXITY
"700"
PUBCHEM_CACTVS_HBOND_ACCEPTOR
"7"
PUBCHEM_CACTVS_HBOND_DONOR
"2"
PUBCHEM_CACTVS_ROTATABLE_BOND
"8"
PUBCHEM_CACTVS_SUBSKEYS
"AAADceB7uAAAAAAAAAAAAAAAAAAAAeIAAAA0QAAAAAAAAACRwAAAHgAUAAAACCzhkgYz9pPQBACpAKdycgCCCAAlIgApmKG+7NqNZjrEubuWOKrm1xvK6Ee1UAMAAEAAAgAAQAAAgAAEAACAAAAAAAAAAA=="
PUBCHEM_IUPAC_OPENEYE_NAME
"N'-[2-(cyclopentylamino)-2-oxo-ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methylisoxazol-3-yl)butanediamide"
PUBCHEM_IUPAC_CAS_NAME
"N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-3-isoxazolyl)butanediamide"
PUBCHEM_IUPAC_NAME
"N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide"
PUBCHEM_IUPAC_SYSTEMATIC_NAME
"N'-[2-(cyclopentylamino)-2-oxidanylidene-ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide"
PUBCHEM_IUPAC_TRADITIONAL_NAME
"N'-[2-(cyclopentylamino)-2-keto-ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methylisoxazol-3-yl)succinamide"
PUBCHEM_NIST_INCHI
"InChI=1S/C23H28N4O6/c1-15-12-20(26-33-15)25-21(28)8-9-23(30)27(14-22(29)24-16-4-2-3-5-16)17-6-7-18-19(13-17)32-11-10-31-18/h6-7,12-13,16H,2-5,8-11,14H2,1H3,(H,24,29)(H,25,26,28)"
PUBCHEM_NIST_INCHIKEY
"DFGRXLCBXZBMEZ-UHFFFAOYSA-N"
PUBCHEM_XLOGP3_AA
"1.5"
PUBCHEM_EXACT_MASS
"456.200885"
PUBCHEM_MOLECULAR_FORMULA
"C23H28N4O6"
PUBCHEM_MOLECULAR_WEIGHT
"456.49162"
PUBCHEM_OPENEYE_CAN_SMILES
"CC1=CC(=NO1)NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)C3=CC4=C(C=C3)OCCO4"
PUBCHEM_OPENEYE_ISO_SMILES
"CC1=CC(=NO1)NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)C3=CC4=C(C=C3)OCCO4"
PUBCHEM_CACTVS_TPSA
"123"
PUBCHEM_MONOISOTOPIC_WEIGHT
"456.200885"
PUBCHEM_TOTAL_CHARGE
"0"
PUBCHEM_HEAVY_ATOM_COUNT
"33"
PUBCHEM_ATOM_DEF_STEREO_COUNT
"0"
PUBCHEM_ATOM_UDEF_STEREO_COUNT
"0"
PUBCHEM_BOND_DEF_STEREO_COUNT
"0"
PUBCHEM_BOND_UDEF_STEREO_COUNT
"0"
PUBCHEM_ISOTOPIC_ATOM_COUNT
"0"
PUBCHEM_COMPONENT_COUNT
"1"
PUBCHEM_CACTVS_TAUTO_COUNT
"16"
PUBCHEM_COORDINATE_TYPE
"1 __ 3"
PUBCHEM_BONDANNOTATIONS
"10 30 8 __ 18 21 8 __ 18 22 8 __ 21 23 8 __ 22 26 8 __ 23 25 8 __ 25 26 8 __ 30 31 8 __ 31 32 8 __ 6 10 8 __ 6 32 8 __ "
Molecule_Name
"650001"
An instance of "SDF"
<<header>>
Molecule_Name
"650001"
Source
" -OEChem-07071010512D"
Comment
""
Counts_Line
" 61 64 0 0 0 0 0 0 0999 V2000"
<<atomblock>>
C1 C2 C3 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16
O_1 7.0468 0.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
O_2 12.2708 1.0492 0 0 0 0 0 0 0 0 0 0 0 0 0
... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
H_60 1.8411 -1.5985 0 0 0 0 0 0 0 0 0 0 0 0 0
H_61 2.6597 -1.2843 0 0 0 0 0 0 0 0 0 0 0 0 0
<<bondblock>>
C1 C2 C3 C4 C5 C6 C7
1 1 16 2 0 0 0 0
2 2 23 1 0 0 0 0
... ... ... ... ... ... ... ...
63 33 60 1 0 0 0 0
64 33 61 1 0 0 0 0
<<datablock>> (33 data items)
PUBCHEM_COMPOUND_CID PUBCHEM_COMPOUND_CANONICALIZED
"650001" "1"
PUBCHEM_CACTVS_COMPLEXITY PUBCHEM_CACTVS_HBOND_ACCEPTOR
"700" "7"
"..."
ChemmineR documentation built on Feb. 28, 2021, 2:02 a.m.
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Description Objects from the Class Slots Methods Author(s) References See Also Examples
Description
Container for storing every element of a single molecule defined in an SD/MOL
file without information loss in a list-like container. The import occurs via
the SDFstr container class. The header block is stored as named
character vector, the atom/bond blocks as matrices and the data block as named
character vector.
Objects from the Class
Objects can be created by calls of the form new("SDF", ...).
Slots
header:Object of class
"character"atomblock:Object of class
"matrix"bondblock:Object of class
"matrix"datablock:Object of class
"character"obmolRef:Object of class
"ExternalReferenceOrNULL"version:Object of class
"character"
Methods
- [
signature(x = "SDF"): subsetting of class with bracket operator- [[
signature(x = "SDF"): returns one of the four object components- [[<-
signature(x = "SDF"): replacement method for the four sub-components- [<-
signature(x = "SDF"): replacement method for the four sub-components- atomblock
signature(x = "SDF"): returns atom block as matrix- atomcount
signature(x = "SDF"): returns atom frequency- bondblock
signature(x = "SDF"): returns bond block as matrix- obmol
signature(x = "SDF"): returns an OBMol pointer- coerce
signature(from = "character", to = "SDF"):as(character, "SDF")- coerce
signature(from = "list", to = "SDF"):as(list, "SDF")- coerce
signature(from = "SDF", to = "character"):as(sdf, "character")- coerce
signature(from = "SDF", to = "list"):as(sdf, "list")- coerce
signature(from = "SDF", to = "SDFset"):as(sdf, "SDFset")- coerce
signature(from = "SDF", to = "SDFstr"):as(SDF, "SDFstr")- coerce
signature(from = "SDFset", to = "SDF"):as(sdfset, "SDF")- datablock
signature(x = "SDF"): returns data block as named character vector- datablocktag
signature(x = "SDF"): returns data block as named character vector with subsetting support- header
signature(x = "SDF"): returns header block as named character vector- plot
signature(x = "SDF"): plots molecule structure forSDFobject- sdf2list
signature(x = "SDF"): returnsSDFobject aslist- sdf2str
signature(sdf = "SDF"): returnsSDFobject ascharactervector- sdfid
signature(x = "SDF"): returns molecule ID field from header block- show
signature(object = "SDF"): prints summary ofSDF
Author(s)
Thomas Girke
References
SDF format definition: http://www.symyx.com/downloads/public/ctfile/ctfile.jsp
See Also
Related classes: SDFset, SDFstr, AP, APset
Examples
1 2 3 4 5 6 7 8 9 10 11 12 13 | showClass("SDF")
## Instances of SDF class
data(sdfsample); sdfset <- sdfsample
(sdf <- sdfset[[1]]) # returns first molecule in sdfset as SDF object
## Accessing SDF components
header(sdf); atomblock(sdf); bondblock(sdf); datablock(sdf)
sdfid(sdf)
## Plot molecule structure of SDF
plot(sdf) # plots to R graphics device
# sdf.visualize(sdf) # viewing in browser
|
Example output
Class "SDF" [package "ChemmineR"]
Slots:
Name: header atomblock bondblock
Class: character matrix matrix
Name: datablock obmolRef version
Class: character ExternalReferenceOrNULL character
Known Subclasses: "ExtSDF"
An instance of "SDF"
<<header>>
Molecule_Name
"650001"
Source
" -OEChem-07071010512D"
Comment
""
Counts_Line
" 61 64 0 0 0 0 0 0 0999 V2000"
<<atomblock>>
C1 C2 C3 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16
O_1 7.0468 0.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
O_2 12.2708 1.0492 0 0 0 0 0 0 0 0 0 0 0 0 0
... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
H_60 1.8411 -1.5985 0 0 0 0 0 0 0 0 0 0 0 0 0
H_61 2.6597 -1.2843 0 0 0 0 0 0 0 0 0 0 0 0 0
<<bondblock>>
C1 C2 C3 C4 C5 C6 C7
1 1 16 2 0 0 0 0
2 2 23 1 0 0 0 0
... ... ... ... ... ... ... ...
63 33 60 1 0 0 0 0
64 33 61 1 0 0 0 0
<<datablock>> (33 data items)
PUBCHEM_COMPOUND_CID PUBCHEM_COMPOUND_CANONICALIZED
"650001" "1"
PUBCHEM_CACTVS_COMPLEXITY PUBCHEM_CACTVS_HBOND_ACCEPTOR
"700" "7"
"..."
Molecule_Name
"650001"
Source
" -OEChem-07071010512D"
Comment
""
Counts_Line
" 61 64 0 0 0 0 0 0 0999 V2000"
C1 C2 C3 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16
O_1 7.0468 0.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
O_2 12.2708 1.0492 0 0 0 0 0 0 0 0 0 0 0 0 0
O_3 12.2708 3.1186 0 0 0 0 0 0 0 0 0 0 0 0 0
O_4 7.9128 2.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
O_5 5.3147 0.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
O_6 2.0000 0.7475 0 0 0 0 0 0 0 0 0 0 0 0 0
N_7 7.9128 -1.4161 0 0 0 0 0 0 0 0 0 0 0 0 0
N_8 8.7788 1.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
N_9 4.4487 1.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
N_10 2.6691 1.4906 0 0 0 0 0 0 0 0 0 0 0 0 0
C_11 7.0468 -1.9161 0 0 0 0 0 0 0 0 0 0 0 0 0
C_12 6.1332 -1.5094 0 0 0 0 0 0 0 0 0 0 0 0 0
C_13 6.9422 -2.9106 0 0 0 0 0 0 0 0 0 0 0 0 0
C_14 5.4641 -2.2525 0 0 0 0 0 0 0 0 0 0 0 0 0
C_15 5.9641 -3.1186 0 0 0 0 0 0 0 0 0 0 0 0 0
C_16 7.9128 -0.4161 0 0 0 0 0 0 0 0 0 0 0 0 0
C_17 8.7788 0.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_18 9.6448 1.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_19 7.9128 1.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_20 7.0468 1.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_21 10.5109 1.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_22 9.6448 2.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_23 11.3769 1.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_24 6.1808 1.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_25 11.3769 2.5839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_26 10.5109 3.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_27 13.1769 1.5631 0 0 0 0 0 0 0 0 0 0 0 0 0
C_28 13.1769 2.6047 0 0 0 0 0 0 0 0 0 0 0 0 0
C_29 5.3147 1.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_30 3.5827 1.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
C_31 3.4782 0.0894 0 0 0 0 0 0 0 0 0 0 0 0 0
C_32 2.5000 -0.1185 0 0 0 0 0 0 0 0 0 0 0 0 0
C_33 2.0933 -1.0321 0 0 0 0 0 0 0 0 0 0 0 0 0
H_34 7.0143 -1.2970 0 0 0 0 0 0 0 0 0 0 0 0 0
H_35 6.4432 -0.9724 0 0 0 0 0 0 0 0 0 0 0 0 0
H_36 5.6316 -1.1450 0 0 0 0 0 0 0 0 0 0 0 0 0
H_37 7.0071 -3.5272 0 0 0 0 0 0 0 0 0 0 0 0 0
H_38 7.5622 -2.9106 0 0 0 0 0 0 0 0 0 0 0 0 0
H_39 5.0492 -1.7918 0 0 0 0 0 0 0 0 0 0 0 0 0
H_40 4.9625 -2.6170 0 0 0 0 0 0 0 0 0 0 0 0 0
H_41 5.3977 -3.3707 0 0 0 0 0 0 0 0 0 0 0 0 0
H_42 6.1557 -3.7082 0 0 0 0 0 0 0 0 0 0 0 0 0
H_43 8.4497 -1.7261 0 0 0 0 0 0 0 0 0 0 0 0 0
H_44 8.9909 -0.4987 0 0 0 0 0 0 0 0 0 0 0 0 0
H_45 9.3894 0.1915 0 0 0 0 0 0 0 0 0 0 0 0 0
H_46 6.6482 0.6089 0 0 0 0 0 0 0 0 0 0 0 0 0
H_47 7.4453 0.6089 0 0 0 0 0 0 0 0 0 0 0 0 0
H_48 10.5109 0.4639 0 0 0 0 0 0 0 0 0 0 0 0 0
H_49 9.1079 2.8939 0 0 0 0 0 0 0 0 0 0 0 0 0
H_50 6.5793 2.0588 0 0 0 0 0 0 0 0 0 0 0 0 0
H_51 5.7822 2.0588 0 0 0 0 0 0 0 0 0 0 0 0 0
H_52 10.5109 3.7039 0 0 0 0 0 0 0 0 0 0 0 0 0
H_53 13.3860 0.9794 0 0 0 0 0 0 0 0 0 0 0 0 0
H_54 13.7878 1.6692 0 0 0 0 0 0 0 0 0 0 0 0 0
H_55 13.7878 2.4986 0 0 0 0 0 0 0 0 0 0 0 0 0
H_56 13.3860 3.1884 0 0 0 0 0 0 0 0 0 0 0 0 0
H_57 4.4487 2.2039 0 0 0 0 0 0 0 0 0 0 0 0 0
H_58 3.9389 -0.3255 0 0 0 0 0 0 0 0 0 0 0 0 0
H_59 1.5269 -0.7799 0 0 0 0 0 0 0 0 0 0 0 0 0
H_60 1.8411 -1.5985 0 0 0 0 0 0 0 0 0 0 0 0 0
H_61 2.6597 -1.2843 0 0 0 0 0 0 0 0 0 0 0 0 0
C1 C2 C3 C4 C5 C6 C7
1 1 16 2 0 0 0 0
2 2 23 1 0 0 0 0
3 2 27 1 0 0 0 0
4 3 25 1 0 0 0 0
5 3 28 1 0 0 0 0
6 4 19 2 0 0 0 0
7 5 29 2 0 0 0 0
8 6 10 1 0 0 0 0
9 6 32 1 0 0 0 0
10 7 11 1 0 0 0 0
11 7 16 1 0 0 0 0
12 7 43 1 0 0 0 0
13 8 17 1 0 0 0 0
14 8 18 1 0 0 0 0
15 8 19 1 0 0 0 0
16 9 29 1 0 0 0 0
17 9 30 1 0 0 0 0
18 9 57 1 0 0 0 0
19 10 30 2 0 0 0 0
20 11 12 1 0 0 0 0
21 11 13 1 0 0 0 0
22 11 34 1 0 0 0 0
23 12 14 1 0 0 0 0
24 12 35 1 0 0 0 0
25 12 36 1 0 0 0 0
26 13 15 1 0 0 0 0
27 13 37 1 0 0 0 0
28 13 38 1 0 0 0 0
29 14 15 1 0 0 0 0
30 14 39 1 0 0 0 0
31 14 40 1 0 0 0 0
32 15 41 1 0 0 0 0
33 15 42 1 0 0 0 0
34 16 17 1 0 0 0 0
35 17 44 1 0 0 0 0
36 17 45 1 0 0 0 0
37 18 21 2 0 0 0 0
38 18 22 1 0 0 0 0
39 19 20 1 0 0 0 0
40 20 24 1 0 0 0 0
41 20 46 1 0 0 0 0
42 20 47 1 0 0 0 0
43 21 23 1 0 0 0 0
44 21 48 1 0 0 0 0
45 22 26 2 0 0 0 0
46 22 49 1 0 0 0 0
47 23 25 2 0 0 0 0
48 24 29 1 0 0 0 0
49 24 50 1 0 0 0 0
50 24 51 1 0 0 0 0
51 25 26 1 0 0 0 0
52 26 52 1 0 0 0 0
53 27 28 1 0 0 0 0
54 27 53 1 0 0 0 0
55 27 54 1 0 0 0 0
56 28 55 1 0 0 0 0
57 28 56 1 0 0 0 0
58 30 31 1 0 0 0 0
59 31 32 2 0 0 0 0
60 31 58 1 0 0 0 0
61 32 33 1 0 0 0 0
62 33 59 1 0 0 0 0
63 33 60 1 0 0 0 0
64 33 61 1 0 0 0 0
PUBCHEM_COMPOUND_CID
"650001"
PUBCHEM_COMPOUND_CANONICALIZED
"1"
PUBCHEM_CACTVS_COMPLEXITY
"700"
PUBCHEM_CACTVS_HBOND_ACCEPTOR
"7"
PUBCHEM_CACTVS_HBOND_DONOR
"2"
PUBCHEM_CACTVS_ROTATABLE_BOND
"8"
PUBCHEM_CACTVS_SUBSKEYS
"AAADceB7uAAAAAAAAAAAAAAAAAAAAeIAAAA0QAAAAAAAAACRwAAAHgAUAAAACCzhkgYz9pPQBACpAKdycgCCCAAlIgApmKG+7NqNZjrEubuWOKrm1xvK6Ee1UAMAAEAAAgAAQAAAgAAEAACAAAAAAAAAAA=="
PUBCHEM_IUPAC_OPENEYE_NAME
"N'-[2-(cyclopentylamino)-2-oxo-ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methylisoxazol-3-yl)butanediamide"
PUBCHEM_IUPAC_CAS_NAME
"N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-3-isoxazolyl)butanediamide"
PUBCHEM_IUPAC_NAME
"N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide"
PUBCHEM_IUPAC_SYSTEMATIC_NAME
"N'-[2-(cyclopentylamino)-2-oxidanylidene-ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide"
PUBCHEM_IUPAC_TRADITIONAL_NAME
"N'-[2-(cyclopentylamino)-2-keto-ethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methylisoxazol-3-yl)succinamide"
PUBCHEM_NIST_INCHI
"InChI=1S/C23H28N4O6/c1-15-12-20(26-33-15)25-21(28)8-9-23(30)27(14-22(29)24-16-4-2-3-5-16)17-6-7-18-19(13-17)32-11-10-31-18/h6-7,12-13,16H,2-5,8-11,14H2,1H3,(H,24,29)(H,25,26,28)"
PUBCHEM_NIST_INCHIKEY
"DFGRXLCBXZBMEZ-UHFFFAOYSA-N"
PUBCHEM_XLOGP3_AA
"1.5"
PUBCHEM_EXACT_MASS
"456.200885"
PUBCHEM_MOLECULAR_FORMULA
"C23H28N4O6"
PUBCHEM_MOLECULAR_WEIGHT
"456.49162"
PUBCHEM_OPENEYE_CAN_SMILES
"CC1=CC(=NO1)NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)C3=CC4=C(C=C3)OCCO4"
PUBCHEM_OPENEYE_ISO_SMILES
"CC1=CC(=NO1)NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)C3=CC4=C(C=C3)OCCO4"
PUBCHEM_CACTVS_TPSA
"123"
PUBCHEM_MONOISOTOPIC_WEIGHT
"456.200885"
PUBCHEM_TOTAL_CHARGE
"0"
PUBCHEM_HEAVY_ATOM_COUNT
"33"
PUBCHEM_ATOM_DEF_STEREO_COUNT
"0"
PUBCHEM_ATOM_UDEF_STEREO_COUNT
"0"
PUBCHEM_BOND_DEF_STEREO_COUNT
"0"
PUBCHEM_BOND_UDEF_STEREO_COUNT
"0"
PUBCHEM_ISOTOPIC_ATOM_COUNT
"0"
PUBCHEM_COMPONENT_COUNT
"1"
PUBCHEM_CACTVS_TAUTO_COUNT
"16"
PUBCHEM_COORDINATE_TYPE
"1 __ 3"
PUBCHEM_BONDANNOTATIONS
"10 30 8 __ 18 21 8 __ 18 22 8 __ 21 23 8 __ 22 26 8 __ 23 25 8 __ 25 26 8 __ 30 31 8 __ 31 32 8 __ 6 10 8 __ 6 32 8 __ "
Molecule_Name
"650001"
An instance of "SDF"
<<header>>
Molecule_Name
"650001"
Source
" -OEChem-07071010512D"
Comment
""
Counts_Line
" 61 64 0 0 0 0 0 0 0999 V2000"
<<atomblock>>
C1 C2 C3 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16
O_1 7.0468 0.0839 0 0 0 0 0 0 0 0 0 0 0 0 0
O_2 12.2708 1.0492 0 0 0 0 0 0 0 0 0 0 0 0 0
... ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
H_60 1.8411 -1.5985 0 0 0 0 0 0 0 0 0 0 0 0 0
H_61 2.6597 -1.2843 0 0 0 0 0 0 0 0 0 0 0 0 0
<<bondblock>>
C1 C2 C3 C4 C5 C6 C7
1 1 16 2 0 0 0 0
2 2 23 1 0 0 0 0
... ... ... ... ... ... ... ...
63 33 60 1 0 0 0 0
64 33 61 1 0 0 0 0
<<datablock>> (33 data items)
PUBCHEM_COMPOUND_CID PUBCHEM_COMPOUND_CANONICALIZED
"650001" "1"
PUBCHEM_CACTVS_COMPLEXITY PUBCHEM_CACTVS_HBOND_ACCEPTOR
"700" "7"
"..."
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