PC-Compounds ::= {
{
id {
id cid 4011
},
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
},
element {
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21
},
aid2 {
16,
21,
41,
4,
6,
7,
8,
5,
9,
10,
22,
5,
23,
24,
25,
26,
9,
12,
10,
13,
11,
27,
28,
14,
15,
16,
29,
30,
17,
31,
18,
32,
19,
33,
20,
34,
35,
36,
19,
37,
20,
38,
39,
40,
42,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
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,
39,
40,
41,
42,
43,
44
},
conformers {
{
x {
{ 63099, 10, -4 },
{ 54133, 10, -4 },
{ 56721, 10, -4 },
{ 44355, 10, -4 },
{ 53015, 10, -4 },
{ 68122, 10, -4 },
{ 40406, 10, -4 },
{ 51545, 10, -4 },
{ 70711, 10, -4 },
{ 36986, 10, -4 },
{ 58616, 10, -4 },
{ 75373, 10, -4 },
{ 33834, 10, -4 },
{ 80729, 10, -4 },
{ 26757, 10, -4 },
{ 56028, 10, -4 },
{ 85455, 10, -4 },
{ 23563, 10, -4 },
{ 88151, 10, -4 },
{ 2, 10, 0 },
{ 60511, 10, -4 },
{ 61278, 10, -4 },
{ 41308, 10, -4 },
{ 38926, 10, -4 },
{ 58832, 10, -4 },
{ 50383, 10, -4 },
{ 45926, 10, -4 },
{ 47989, 10, -4 },
{ 64235, 10, -4 },
{ 62172, 10, -4 },
{ 737, 10, -2 },
{ 36022, 10, -4 },
{ 82264, 10, -4 },
{ 24704, 10, -4 },
{ 50409, 10, -4 },
{ 52472, 10, -4 },
{ 89822, 10, -4 },
{ 19596, 10, -4 },
{ 94134, 10, -4 },
{ 13898, 10, -4 },
{ 69088, 10, -4 },
{ 54522, 10, -4 },
{ 58906, 10, -4 },
{ 66499, 10, -4 }
},
y {
{ -23474, 10, -4 },
{ 9987, 10, -4 },
{ 19646, 10, -4 },
{ 28133, 10, -4 },
{ 33133, 10, -4 },
{ 4899, 10, -4 },
{ 4067, 10, -4 },
{ 328, 10, -4 },
{ 14558, 10, -4 },
{ 13464, 10, -4 },
{ -6743, 10, -4 },
{ -2579, 10, -4 },
{ -4015, 10, -4 },
{ 17409, 10, -4 },
{ 15431, 10, -4 },
{ -16402, 10, -4 },
{ 39, 10, -4 },
{ -2285, 10, -4 },
{ 101, 10, -2 },
{ 7503, 10, -4 },
{ -33133, 10, -4 },
{ 2385, 10, -3 },
{ 33532, 10, -4 },
{ 25138, 10, -4 },
{ 35278, 10, -4 },
{ 38746, 10, -4 },
{ 2948, 10, -4 },
{ -4751, 10, -4 },
{ -9363, 10, -4 },
{ -1664, 10, -4 },
{ -8549, 10, -4 },
{ -9816, 10, -4 },
{ 23416, 10, -4 },
{ 21281, 10, -4 },
{ -13782, 10, -4 },
{ -21481, 10, -4 },
{ -4362, 10, -4 },
{ -705, 10, -3 },
{ 11728, 10, -4 },
{ 8603, 10, -4 },
{ -21869, 10, -4 },
{ -31528, 10, -4 },
{ -39122, 10, -4 },
{ -34738, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
10,
12,
13,
14,
15,
17,
18
},
aid2 {
9,
12,
10,
13,
14,
15,
17,
18,
19,
20,
19,
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 { 339, 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 4
},
{
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
000888800800880820228091108420002090000888071080C00F80000000001000008000040000
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-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9
,11,13-hexaenyl)propan-1-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-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9
,11,13-hexaenyl)-1-propanamine"
},
{
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-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-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 "N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9
,11,13-hexaenyl)propan-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 "N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9
,11,13-hexaenyl)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 "methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,
11,13-hexaenyl)propyl]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/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(1
6)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QSLMDECMDJKHMQ-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 { 46, 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 "277.183049738"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H23N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "277.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNCCCC12CCC(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 "CNCCCC12CCC(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 "277.183049738"
}
},
count {
heavy-atom 21,
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
}
}
}