PC-Compounds ::= {
{
id {
id cid 70361380
},
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
element {
o,
o,
n,
n,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22,
24,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
23,
62,
23,
5,
11,
28,
16,
59,
60,
8,
9,
10,
7,
13,
14,
29,
12,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
16,
41,
42,
18,
19,
43,
44,
45,
46,
47,
48,
17,
20,
21,
49,
50,
22,
23,
51,
20,
52,
21,
53,
54,
55,
56,
57,
58,
25,
26,
27,
61,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 15,
top 22,
bottom 23,
below 51,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
conformers {
{
x {
{ 10539, 10, -3 },
{ 11405, 10, -3 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 1403, 10, -3 },
{ 8807, 10, -3 },
{ 9673, 10, -3 },
{ 5369, 10, -4 },
{ 903, 10, -3 },
{ 1903, 10, -3 },
{ 3135, 10, -3 },
{ 9673, 10, -3 },
{ 8807, 10, -3 },
{ 79409, 10, -4 },
{ 9673, 10, -3 },
{ 4001, 10, -3 },
{ 9673, 10, -3 },
{ 8807, 10, -3 },
{ 10539, 10, -3 },
{ 8807, 10, -3 },
{ 10539, 10, -3 },
{ 8807, 10, -3 },
{ 10539, 10, -3 },
{ 94045, 10, -4 },
{ 102705, 10, -4 },
{ 85385, 10, -4 },
{ 94045, 10, -4 },
{ 2269, 10, -3 },
{ 8807, 10, -3 },
{ 9885, 10, -3 },
{ 102836, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 14399, 10, -4 },
{ 593, 10, -3 },
{ 366, 10, -3 },
{ 1366, 10, -3 },
{ 2213, 10, -3 },
{ 24399, 10, -4 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 8187, 10, -3 },
{ 8807, 10, -3 },
{ 9427, 10, -3 },
{ 82509, 10, -4 },
{ 7404, 10, -3 },
{ 76309, 10, -4 },
{ 43996, 10, -4 },
{ 36025, 10, -4 },
{ 9673, 10, -3 },
{ 827, 10, -2 },
{ 110759, 10, -4 },
{ 827, 10, -2 },
{ 110759, 10, -4 },
{ 9117, 10, -3 },
{ 827, 10, -2 },
{ 8497, 10, -3 },
{ 5404, 10, -3 },
{ 48671, 10, -4 },
{ 88676, 10, -4 },
{ 110759, 10, -4 },
{ 105805, 10, -4 },
{ 108075, 10, -4 },
{ 99605, 10, -4 },
{ 88485, 10, -4 },
{ 80016, 10, -4 },
{ 82285, 10, -4 },
{ 87845, 10, -4 },
{ 94045, 10, -4 },
{ 100245, 10, -4 }
},
y {
{ 762, 10, -2 },
{ 612, 10, -2 },
{ 67935, 10, -4 },
{ 62935, 10, -4 },
{ 62935, 10, -4 },
{ 162, 10, -2 },
{ 212, 10, -2 },
{ 57935, 10, -4 },
{ 71595, 10, -4 },
{ 54274, 10, -4 },
{ 62935, 10, -4 },
{ 312, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 512, 10, -2 },
{ 67935, 10, -4 },
{ 612, 10, -2 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 662, 10, -2 },
{ 662, 10, -2 },
{ 1155, 10, -2 },
{ 1205, 10, -2 },
{ 1205, 10, -2 },
{ 1055, 10, -2 },
{ 74135, 10, -4 },
{ 224, 10, -2 },
{ 15374, 10, -4 },
{ 22277, 10, -4 },
{ 63304, 10, -4 },
{ 54835, 10, -4 },
{ 52565, 10, -4 },
{ 74695, 10, -4 },
{ 76964, 10, -4 },
{ 68495, 10, -4 },
{ 51174, 10, -4 },
{ 48905, 10, -4 },
{ 57374, 10, -4 },
{ 58185, 10, -4 },
{ 58185, 10, -4 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 26569, 10, -4 },
{ 243, 10, -2 },
{ 15831, 10, -4 },
{ 72684, 10, -4 },
{ 72684, 10, -4 },
{ 674, 10, -2 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 493, 10, -2 },
{ 493, 10, -2 },
{ 71569, 10, -4 },
{ 693, 10, -2 },
{ 60831, 10, -4 },
{ 66035, 10, -4 },
{ 56735, 10, -4 },
{ 1124, 10, -2 },
{ 793, 10, -2 },
{ 115131, 10, -4 },
{ 1236, 10, -2 },
{ 125869, 10, -4 },
{ 125869, 10, -4 },
{ 1236, 10, -2 },
{ 115131, 10, -4 },
{ 1055, 10, -2 },
{ 993, 10, -2 },
{ 1055, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic
},
aid1 {
12,
12,
15,
15,
17,
18,
19
},
aid2 {
18,
19,
20,
21,
22,
20,
21
}
}
}
}
}
},
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 { 261, 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 4
},
{
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 3
},
{
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 7
},
{
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 '00000371F07B30000000000000000000000000000000000000003000
00000000000000010000001E00100800000D88C19804320882C00200880220D208000200002000
0008888108008808603280151090600024D00188880788C8E08EC0000000000000008000000000
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 "N
'-tert-butylethane-1,2-diamine;isobutane;2-(4-isobutylphenyl)propanoic acid"
},
{
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
'-tert-butylethane-1,2-diamine;2-methylpropane;2-[4-(2-methylpropyl)phenyl]pro
panoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N'-tert-butylethane-1,2-diamine;2-methy
lpropane;2-[4-(2-methylpropyl)phenyl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-tert-butylethane-1,2-diamine;2-methylpropane;2-[4-(2-methylpropyl)phenyl]pro
panoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-tert-butylethane-1,2-diamine;2-methylpropane;2-[4-(2-methylpropyl)phenyl]pro
panoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-aminoethyl(tert-butyl)amine;isobutane;2-(4-isobutylpheny
l)propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C13H18O2.C6H16N2.C4H10/c1-9(2)8-11-4-6-12(7-5-11)
10(3)13(14)15;1-6(2,3)8-5-4-7;1-4(2)3/h4-7,9-10H,8H2,1-3H3,(H,14,15);8H,4-5,7H
2,1-3H3;4H,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DKWNHERXUPCZAO-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "380.34027865"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H44N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "380.6"
},
{
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.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(C)(C)NCCN"
},
{
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.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(C)(C)NCCN"
},
{
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 { 754, 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 "380.34027865"
}
},
count {
heavy-atom 27,
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 3,
tautomers -1
}
}
}