PC-Compounds ::= {
{
id {
id cid 59999678
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41
},
element {
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18
},
aid2 {
12,
41,
13,
11,
13,
38,
5,
7,
8,
9,
10,
12,
13,
14,
15,
16,
19,
20,
21,
22,
23,
24,
25,
26,
27,
11,
28,
17,
18,
29,
30,
31,
32,
33,
34,
35,
36,
37,
18,
39,
40
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 5269, 10, -3 },
{ 3269, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 63671, 10, -4 },
{ 73671, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4889, 10, -3 },
{ 4269, 10, -3 },
{ 3649, 10, -3 },
{ 5269, 10, -3 },
{ 5889, 10, -3 },
{ 5269, 10, -3 },
{ 3269, 10, -3 },
{ 2649, 10, -3 },
{ 3269, 10, -3 },
{ 5672, 10, -3 },
{ 74231, 10, -4 },
{ 827, 10, -2 },
{ 80431, 10, -4 },
{ 58301, 10, -4 },
{ 60571, 10, -4 },
{ 6904, 10, -3 },
{ 7904, 10, -3 },
{ 76771, 10, -4 },
{ 68301, 10, -4 },
{ 6538, 10, -3 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 1183, 10, -3 },
{ -2317, 10, -3 },
{ -817, 10, -3 },
{ 2183, 10, -3 },
{ 1183, 10, -3 },
{ -2317, 10, -3 },
{ 3183, 10, -3 },
{ 2183, 10, -3 },
{ 2183, 10, -3 },
{ 683, 10, -3 },
{ -317, 10, -3 },
{ 683, 10, -3 },
{ -1817, 10, -3 },
{ -2817, 10, -3 },
{ -3183, 10, -3 },
{ -1451, 10, -3 },
{ -817, 10, -3 },
{ -317, 10, -3 },
{ 3183, 10, -3 },
{ 3803, 10, -3 },
{ 3183, 10, -3 },
{ 1563, 10, -3 },
{ 2183, 10, -3 },
{ 2803, 10, -3 },
{ 2803, 10, -3 },
{ 2183, 10, -3 },
{ 1563, 10, -3 },
{ 993, 10, -3 },
{ -33539, 10, -4 },
{ -3127, 10, -3 },
{ -228, 10, -2 },
{ -2873, 10, -3 },
{ -372, 10, -2 },
{ -3493, 10, -3 },
{ -1761, 10, -3 },
{ -914, 10, -3 },
{ -1141, 10, -3 },
{ -507, 10, -3 },
{ -1437, 10, -3 },
{ -627, 10, -3 },
{ 873, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
10,
11,
12,
17
},
aid2 {
10,
12,
11,
17,
18,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 299, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07230000000000000000000000000000000000000003000
00000000000000010000001E00100800000E0C81980032C682C002008802255250008200002122
00088801066C88082622C2919384700864D411C8D807B0C0E00F80400040000800000080008000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-tert-butyl-4-hydroxy-phenyl)-2,2-dimethyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-tert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-tert-butyl-4-hydroxyphenyl)-2,2-dimethy
lpropanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-tert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-tert-butyl-4-oxidanyl-phenyl)-2,2-dimethyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-tert-butyl-4-hydroxy-phenyl)-2,2-dimethyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H23NO2/c1-14(2,3)11-9-10(7-8-12(11)17)16-13(18
)15(4,5)6/h7-9,17H,1-6H3,(H,16,18)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JKQLSXLWTSWNDI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 38, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "249.172878976"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H23NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "249.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)C1=C(C=CC(=C1)NC(=O)C(C)(C)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)C1=C(C=CC(=C1)NC(=O)C(C)(C)C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 493, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "249.172878976"
}
},
count {
heavy-atom 18,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}