PC-Compounds ::= {
{
id {
id cid 28425
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
19
},
aid2 {
10,
19,
31,
4,
6,
7,
10,
5,
8,
9,
20,
5,
21,
22,
23,
24,
8,
11,
9,
12,
13,
14,
25,
26,
15,
27,
16,
28,
17,
29,
18,
30,
17,
32,
18,
33,
34,
35,
36,
37,
38
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 58616, 10, -4 },
{ 54133, 10, -4 },
{ 56721, 10, -4 },
{ 44355, 10, -4 },
{ 53015, 10, -4 },
{ 68122, 10, -4 },
{ 40406, 10, -4 },
{ 70711, 10, -4 },
{ 36986, 10, -4 },
{ 51545, 10, -4 },
{ 75373, 10, -4 },
{ 33834, 10, -4 },
{ 80729, 10, -4 },
{ 26757, 10, -4 },
{ 85455, 10, -4 },
{ 23563, 10, -4 },
{ 88151, 10, -4 },
{ 2, 10, 0 },
{ 56028, 10, -4 },
{ 61278, 10, -4 },
{ 41308, 10, -4 },
{ 38926, 10, -4 },
{ 58832, 10, -4 },
{ 50383, 10, -4 },
{ 45926, 10, -4 },
{ 47989, 10, -4 },
{ 737, 10, -2 },
{ 36022, 10, -4 },
{ 82264, 10, -4 },
{ 24704, 10, -4 },
{ 64605, 10, -4 },
{ 89822, 10, -4 },
{ 19596, 10, -4 },
{ 94134, 10, -4 },
{ 13898, 10, -4 },
{ 50039, 10, -4 },
{ 54423, 10, -4 },
{ 62016, 10, -4 }
},
y {
{ -15108, 10, -4 },
{ 1622, 10, -4 },
{ 11281, 10, -4 },
{ 19768, 10, -4 },
{ 24768, 10, -4 },
{ -3466, 10, -4 },
{ -4298, 10, -4 },
{ 6193, 10, -4 },
{ 5099, 10, -4 },
{ -8037, 10, -4 },
{ -10944, 10, -4 },
{ -1238, 10, -3 },
{ 9044, 10, -4 },
{ 7065, 10, -4 },
{ -8326, 10, -4 },
{ -1065, 10, -3 },
{ 1735, 10, -4 },
{ -862, 10, -4 },
{ -24768, 10, -4 },
{ 15485, 10, -4 },
{ 25167, 10, -4 },
{ 16773, 10, -4 },
{ 26913, 10, -4 },
{ 30381, 10, -4 },
{ -5417, 10, -4 },
{ -13116, 10, -4 },
{ -16914, 10, -4 },
{ -18181, 10, -4 },
{ 15051, 10, -4 },
{ 12916, 10, -4 },
{ -13504, 10, -4 },
{ -12727, 10, -4 },
{ -15415, 10, -4 },
{ 3363, 10, -4 },
{ 238, 10, -4 },
{ -23163, 10, -4 },
{ -30756, 10, -4 },
{ -26372, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
9,
11,
12,
13,
14,
15,
16
},
aid2 {
8,
11,
9,
12,
13,
14,
15,
16,
17,
18,
17,
18
}
}
}
}
}
},
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 { 313, 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 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 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 '00000371E07A00000000000000000000000000000000000000003060
C1830000000000C14000001C00100000000F00C11804320082C000008002204200000200002000
000888800800880820228091118420002080000888071080C00F80000000001000008000040000
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 "N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9
,11,13-hexaenyl)methanamine"
},
{
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-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9
,11,13-hexaenyl)methanamine"
},
{
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-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine"
},
{
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-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9
,11,13-hexaenyl)methanamine"
},
{
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-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9
,11,13-hexaenyl)methanamine"
},
{
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 "methyl(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,1
3-hexaenylmethyl)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/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)
15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GNRXCIONJWKSEA-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 { 37, 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 "249.151749610"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H19N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "249.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24"
},
{
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 { 12, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "249.151749610"
}
},
count {
heavy-atom 19,
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
}
}
}