PC-Compounds ::= {
{
id {
id cid 25382
},
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
},
element {
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
20,
21,
22,
3,
4,
8,
9,
5,
10,
6,
11,
7,
13,
7,
14,
12,
23,
24,
25,
26,
27,
28,
16,
29,
17,
30,
15,
31,
18,
32,
19,
33,
20,
34,
35,
18,
36,
19,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47
},
conformers {
{
x {
{ 2934, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 5166, 10, -3 },
{ 4166, 10, -3 },
{ 29061, 10, -4 },
{ 6426, 10, -3 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 6426, 10, -3 },
{ 38, 10, -1 },
{ 2, 10, 0 },
{ 73321, 10, -4 },
{ 2, 10, 0 },
{ 73321, 10, -4 },
{ 38, 10, -1 },
{ 2934, 10, -3 },
{ 2068, 10, -3 },
{ 5703, 10, -3 },
{ 5476, 10, -3 },
{ 46291, 10, -4 },
{ 4703, 10, -3 },
{ 3856, 10, -3 },
{ 36291, 10, -4 },
{ 29132, 10, -4 },
{ 64188, 10, -4 },
{ 5203, 10, -3 },
{ 29132, 10, -4 },
{ 64188, 10, -4 },
{ 3588, 10, -3 },
{ 31894, 10, -4 },
{ 14643, 10, -4 },
{ 78678, 10, -4 },
{ 14643, 10, -4 },
{ 78678, 10, -4 },
{ 40121, 10, -4 },
{ 44106, 10, -4 },
{ 2314, 10, -3 },
{ 2934, 10, -3 },
{ 3554, 10, -3 },
{ 2378, 10, -3 },
{ 1531, 10, -3 },
{ 1758, 10, -3 }
},
y {
{ -2433, 10, -3 },
{ 2567, 10, -3 },
{ 2067, 10, -3 },
{ 2067, 10, -3 },
{ 1067, 10, -3 },
{ 1067, 10, -3 },
{ 567, 10, -3 },
{ 3433, 10, -3 },
{ 3433, 10, -3 },
{ 26016, 10, -4 },
{ 26016, 10, -4 },
{ -433, 10, -3 },
{ 5323, 10, -4 },
{ 5323, 10, -4 },
{ -933, 10, -3 },
{ 20878, 10, -4 },
{ 20878, 10, -4 },
{ 10462, 10, -4 },
{ 10462, 10, -4 },
{ -1933, 10, -3 },
{ -3433, 10, -3 },
{ -1933, 10, -3 },
{ 3123, 10, -3 },
{ 397, 10, -2 },
{ 3743, 10, -3 },
{ 3743, 10, -3 },
{ 397, 10, -2 },
{ 3123, 10, -3 },
{ 32216, 10, -4 },
{ 32216, 10, -4 },
{ -743, 10, -3 },
{ -876, 10, -4 },
{ -876, 10, -4 },
{ -3504, 10, -4 },
{ -10407, 10, -4 },
{ 23999, 10, -4 },
{ 23999, 10, -4 },
{ 7341, 10, -4 },
{ 7341, 10, -4 },
{ -25156, 10, -4 },
{ -18254, 10, -4 },
{ -3433, 10, -3 },
{ -4053, 10, -3 },
{ -3433, 10, -3 },
{ -13961, 10, -4 },
{ -1623, 10, -3 },
{ -247, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
6,
10,
11,
13,
14,
16,
17
},
aid2 {
5,
10,
6,
11,
13,
14,
16,
17,
18,
19,
18,
19
}
}
}
}
}
},
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 { 378, 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 1
},
{
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 3
},
{
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 '00000371E07A00000000000000000000000000000000000000003060
C0000000000000C14000001C00000000000E00C118043200830000008002204200000200002000
000888000800880820228011108420002080000888070080C00F80000000001000008000040000
200000000000000000'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 "3-(10,10-dimethyl-9-anthrylidene)-N,N-dimethyl-propan-1-am
ine"
},
{
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 "3-(10,10-dimethyl-9-anthracenylidene)-N,N-dimethyl-1-propa
namine"
},
{
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 "3-(10,10-dimethylanthracen-9-ylidene)-N,N-di
methylpropan-1-amine"
},
{
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 "3-(10,10-dimethylanthracen-9-ylidene)-N,N-dimethylpropan-1
-amine"
},
{
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 "3-(10,10-dimethylanthracen-9-ylidene)-N,N-dimethyl-propan-
1-amine"
},
{
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 "3-(10,10-dimethyl-9-anthrylidene)propyl-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/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(
3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GWWLWDURRGNSRS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 56, 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 "291.198699802"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H25N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "291.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2=CC=CC=C2C(=CCCN(C)C)C3=CC=CC=C31)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2=CC=CC=C2C(=CCCN(C)C)C3=CC=CC=C31)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 { 32, 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 "291.198699802"
}
},
count {
heavy-atom 22,
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
}
}
}