PC-Compounds ::= {
{
id {
id cid 70644181
},
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,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
element {
o,
o,
n,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21
},
aid2 {
10,
22,
53,
10,
17,
48,
5,
6,
8,
10,
11,
12,
13,
7,
23,
24,
9,
14,
15,
25,
26,
27,
16,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
18,
19,
20,
49,
21,
50,
22,
51,
22,
52
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 6,
bottom 8,
below 10,
parity any,
type tetrahedral
}
},
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,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3232, 10, -3 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 2732, 10, -3 },
{ 60981, 10, -4 },
{ 3732, 10, -3 },
{ 2732, 10, -3 },
{ 40981, 10, -4 },
{ 2232, 10, -3 },
{ 64641, 10, -4 },
{ 50981, 10, -4 },
{ 70981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 452, 10, -2 },
{ 45716, 10, -4 },
{ 2732, 10, -3 },
{ 2112, 10, -3 },
{ 2732, 10, -3 },
{ 55155, 10, -4 },
{ 62057, 10, -4 },
{ 3269, 10, -3 },
{ 2422, 10, -3 },
{ 21951, 10, -4 },
{ 44081, 10, -4 },
{ 4635, 10, -3 },
{ 37881, 10, -4 },
{ 22321, 10, -4 },
{ 1612, 10, -3 },
{ 2232, 10, -3 },
{ 67741, 10, -4 },
{ 7001, 10, -3 },
{ 61541, 10, -4 },
{ 5635, 10, -3 },
{ 47881, 10, -4 },
{ 45611, 10, -4 },
{ 70981, 10, -4 },
{ 77181, 10, -4 },
{ 70981, 10, -4 },
{ 23291, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 539, 10, -3 },
{ -3461, 10, -3 },
{ 539, 10, -3 },
{ 2039, 10, -3 },
{ 2905, 10, -3 },
{ 2039, 10, -3 },
{ 2539, 10, -3 },
{ 2039, 10, -3 },
{ 1673, 10, -3 },
{ 1039, 10, -3 },
{ 3771, 10, -3 },
{ 3405, 10, -3 },
{ 2905, 10, -3 },
{ 3039, 10, -3 },
{ 3405, 10, -3 },
{ 1673, 10, -3 },
{ -461, 10, -3 },
{ -961, 10, -3 },
{ -961, 10, -3 },
{ -1961, 10, -3 },
{ -1961, 10, -3 },
{ -2461, 10, -3 },
{ 14564, 10, -4 },
{ 26378, 10, -4 },
{ 2659, 10, -3 },
{ 2039, 10, -3 },
{ 1419, 10, -3 },
{ 14609, 10, -4 },
{ 10624, 10, -4 },
{ 4081, 10, -3 },
{ 4308, 10, -3 },
{ 3461, 10, -3 },
{ 28681, 10, -4 },
{ 3715, 10, -3 },
{ 39419, 10, -4 },
{ 3525, 10, -3 },
{ 29051, 10, -4 },
{ 2285, 10, -3 },
{ 2502, 10, -3 },
{ 3349, 10, -3 },
{ 35759, 10, -4 },
{ 3715, 10, -3 },
{ 39419, 10, -4 },
{ 3095, 10, -3 },
{ 1053, 10, -3 },
{ 1673, 10, -3 },
{ 2293, 10, -3 },
{ 849, 10, -3 },
{ -651, 10, -3 },
{ -651, 10, -3 },
{ -2271, 10, -3 },
{ -2271, 10, -3 },
{ -3771, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
17,
17,
18,
19,
20,
21
},
aid2 {
8,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
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 { 375, 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 6
},
{
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 '00000371E07A30000000000000000000000000000000000000003000
00000000000000010000001E00100800000E0C81900032C682C002008800255250008200002122
00088801066C88082632C2919384700864D411C8D807B8C8400F80400000000000000080000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-tert-butyl-N-(4-hydroxyphenyl)-2,4,4-trimethyl-hexanamide"
},
{
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 "2-tert-butyl-N-(4-hydroxyphenyl)-2,4,4-trimethylhexanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-tert-butyl-N-(4-hydroxyphenyl)-2,4,4-trime
thylhexanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-tert-butyl-N-(4-hydroxyphenyl)-2,4,4-trimethylhexanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-tert-butyl-N-(4-hydroxyphenyl)-2,4,4-trimethyl-hexanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-tert-butyl-N-(4-hydroxyphenyl)-2,4,4-trimethyl-hexanamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H31NO2/c1-8-18(5,6)13-19(7,17(2,3)4)16(22)20-1
4-9-11-15(21)12-10-14/h9-12,21H,8,13H2,1-7H3,(H,20,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SNDQGIPHEBLUBE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 54, 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 "305.235479232"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H31NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "305.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)(C)CC(C)(C(=O)NC1=CC=C(C=C1)O)C(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)(C)CC(C)(C(=O)NC1=CC=C(C=C1)O)C(C)(C)C"
},
{
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 "305.235479232"
}
},
count {
heavy-atom 22,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}