PC-Compounds ::= {
{
id {
id cid 88675
},
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
},
element {
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16
},
aid2 {
4,
13,
14,
5,
15,
16,
4,
5,
6,
7,
8,
9,
10,
11,
17,
12,
18,
11,
19,
12,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 60215, 10, -4 },
{ 29849, 10, -4 },
{ 44936, 10, -4 },
{ 53876, 10, -4 },
{ 36276, 10, -4 },
{ 44936, 10, -4 },
{ 62936, 10, -4 },
{ 27616, 10, -4 },
{ 53876, 10, -4 },
{ 36276, 10, -4 },
{ 62936, 10, -4 },
{ 27616, 10, -4 },
{ 70082, 10, -4 },
{ 56686, 10, -4 },
{ 2, 10, 0 },
{ 33268, 10, -4 },
{ 68294, 10, -4 },
{ 22246, 10, -4 },
{ 53804, 10, -4 },
{ 36276, 10, -4 },
{ 68294, 10, -4 },
{ 22246, 10, -4 },
{ 71088, 10, -4 },
{ 762, 10, -2 },
{ 69076, 10, -4 },
{ 50885, 10, -4 },
{ 54498, 10, -4 },
{ 62487, 10, -4 },
{ 21077, 10, -4 },
{ 13894, 10, -4 },
{ 18923, 10, -4 },
{ 27442, 10, -4 },
{ 35388, 10, -4 },
{ 39094, 10, -4 }
},
y {
{ -9535, 10, -4 },
{ -9116, 10, -4 },
{ 3545, 10, -4 },
{ -1801, 10, -4 },
{ -1455, 10, -4 },
{ 13546, 10, -4 },
{ 3337, 10, -4 },
{ 3545, 10, -4 },
{ 18892, 10, -4 },
{ 18546, 10, -4 },
{ 13754, 10, -4 },
{ 13546, 10, -4 },
{ -7913, 10, -4 },
{ -18892, 10, -4 },
{ -7379, 10, -4 },
{ -18512, 10, -4 },
{ 217, 10, -4 },
{ 445, 10, -4 },
{ 25092, 10, -4 },
{ 24745, 10, -4 },
{ 16874, 10, -4 },
{ 16646, 10, -4 },
{ -14031, 10, -4 },
{ -6907, 10, -4 },
{ -1795, 10, -4 },
{ -16704, 10, -4 },
{ -24693, 10, -4 },
{ -2108, 10, -3 },
{ -1273, 10, -4 },
{ -6302, 10, -4 },
{ -13485, 10, -4 },
{ -20632, 10, -4 },
{ -24338, 10, -4 },
{ -16392, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
3,
4,
5,
6,
6,
7,
8,
9,
10
},
aid2 {
4,
5,
6,
7,
8,
9,
10,
11,
12,
11,
12
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 203, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07300000000000000000000000000000000000000003060
00000000000000C15000001C00000000000C0881180432C0C30000008002244240008200002102
00088800086488082022C0D1D184200860800048C8071080800E80000040001200000000008000
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N1,N1,N8,N8-tetramethylnaphthalene-1,8-diamine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N1,N1,N8,N8-tetramethylnaphthalene-1,8-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-N,1-N,8-N,8-N-tetramethylnap
hthalene-1,8-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-N,1-N,8-N,8-N-tetramethylnaphthalene-1,8-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N1,N1,N8,N8-tetramethylnaphthalene-1,8-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[8-(dimethylamino)-1-naphthyl]-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)1
6(3)4/h5-10H,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GJFNRSDCSTVPCJ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "214.146998583"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H18N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "214.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=CC2=C1C(=CC=C2)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=CC2=C1C(=CC=C2)N(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 65, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "214.146998583"
}
},
count {
heavy-atom 16,
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
}
}
}