PC-Compounds ::= {
{
id {
id cid 160410
},
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
},
element {
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20
},
aid2 {
4,
6,
9,
3,
18,
31,
5,
7,
21,
7,
8,
6,
22,
23,
24,
25,
13,
10,
14,
12,
16,
11,
26,
27,
12,
28,
29,
17,
15,
30,
15,
32,
33,
19,
34,
20,
35,
36,
37,
38,
20,
39,
40
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 2,
top 5,
bottom 7,
below 21,
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
},
conformers {
{
x {
{ 36428, 10, -4 },
{ 38601, 10, -4 },
{ 37815, 10, -4 },
{ 45438, 10, -4 },
{ 2843, 10, -3 },
{ 27732, 10, -4 },
{ 46376, 10, -4 },
{ 54447, 10, -4 },
{ 34203, 10, -4 },
{ 56673, 10, -4 },
{ 50438, 10, -4 },
{ 40438, 10, -4 },
{ 5495, 10, -3 },
{ 6313, 10, -3 },
{ 63383, 10, -4 },
{ 2388, 10, -3 },
{ 36782, 10, -4 },
{ 3036, 10, -3 },
{ 2, 10, 0 },
{ 26494, 10, -4 },
{ 43417, 10, -4 },
{ 22265, 10, -4 },
{ 26736, 10, -4 },
{ 25255, 10, -4 },
{ 21708, 10, -4 },
{ 62259, 10, -4 },
{ 60538, 10, -4 },
{ 56024, 10, -4 },
{ 49058, 10, -4 },
{ 55037, 10, -4 },
{ 44197, 10, -4 },
{ 68406, 10, -4 },
{ 68819, 10, -4 },
{ 20071, 10, -4 },
{ 40704, 10, -4 },
{ 26848, 10, -4 },
{ 25251, 10, -4 },
{ 33873, 10, -4 },
{ 13866, 10, -4 },
{ 24252, 10, -4 }
},
y {
{ 3664, 10, -4 },
{ -26952, 10, -4 },
{ -16983, 10, -4 },
{ -675, 10, -4 },
{ -12463, 10, -4 },
{ -2071, 10, -4 },
{ -11049, 10, -4 },
{ 3664, 10, -4 },
{ 13413, 10, -4 },
{ 13413, 10, -4 },
{ 21231, 10, -4 },
{ 21231, 10, -4 },
{ -15882, 10, -4 },
{ -97, 10, -3 },
{ -10809, 10, -4 },
{ 14806, 10, -4 },
{ 30985, 10, -4 },
{ -32617, 10, -4 },
{ 24473, 10, -4 },
{ 32617, 10, -4 },
{ -19641, 10, -4 },
{ -11814, 10, -4 },
{ -18427, 10, -4 },
{ 3613, 10, -4 },
{ -3539, 10, -4 },
{ 10723, 10, -4 },
{ 1826, 10, -3 },
{ 23921, 10, -4 },
{ 27276, 10, -4 },
{ -22082, 10, -4 },
{ -2962, 10, -3 },
{ 2287, 10, -4 },
{ -13791, 10, -4 },
{ 9915, 10, -4 },
{ 35788, 10, -4 },
{ -27508, 10, -4 },
{ -36129, 10, -4 },
{ -37726, 10, -4 },
{ 25374, 10, -4 },
{ 38397, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
4,
7,
8,
9,
9,
12,
13,
14,
16,
17,
19
},
aid2 {
2,
7,
8,
13,
14,
12,
16,
17,
15,
15,
19,
20,
20
}
}
}
}
}
},
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 { 342, 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 1
},
{
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 1
},
{
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 '00000371E07B00000000000000000000000000000000000000003C60
80000580000000B14000001C00100000000C28C1180432C083C000008002244240008200002102
00088880086488082062C0D191842008609000C8C8071080C00E00000200000200000000040000
040000000000000000'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 "N-methyl-1-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,
10(18),11,13-hexaen-15-amine"
},
{
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 "N-methyl-1-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,
10(18),11,13-hexaen-15-amine"
},
{
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 "N-methyl-1-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10(18),11,13-hexaen-15-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 "N-methyl-1-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,
10(18),11,13-hexaen-15-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 "N-methyl-1-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,
10(18),11,13-hexaen-15-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 "1-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10(18),11
,13-hexaen-15-yl(methyl)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/C18H20N2/c1-19-16-11-12-20-17-8-3-2-5-13(17)9-10-
14-6-4-7-15(16)18(14)20/h2-8,16,19H,9-12H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AEOOLRRTECSMIN-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 "264.162648646"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H20N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "264.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNC1CCN2C3=CC=CC=C3CCC4=C2C1=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNC1CCN2C3=CC=CC=C3CCC4=C2C1=CC=C4"
},
{
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 { 153, 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 "264.162648646"
}
},
count {
heavy-atom 20,
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
}
}
}