PC-Compounds ::= {
{
id {
id cid 38207
},
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
},
element {
o,
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,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22
},
aid2 {
12,
41,
17,
22,
42,
5,
7,
8,
9,
6,
10,
11,
23,
6,
24,
25,
26,
27,
10,
13,
11,
14,
12,
28,
29,
15,
16,
17,
30,
18,
31,
19,
32,
20,
33,
21,
34,
35,
36,
20,
37,
21,
38,
39,
40,
43,
44,
45
},
order {
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 9,
bottom 17,
below 30,
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,
41,
42,
43,
44,
45
},
conformers {
{
x {
{ 68275, 10, -4 },
{ 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 },
{ 63, 10, -1 },
{ 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 },
{ 72659, 10, -4 },
{ 69088, 10, -4 },
{ 54522, 10, -4 },
{ 58906, 10, -4 },
{ 66499, 10, -4 }
},
y {
{ -4155, 10, -4 },
{ -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 },
{ -11127, 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 },
{ -8539, 10, -4 },
{ -21869, 10, -4 },
{ -31528, 10, -4 },
{ -39122, 10, -4 },
{ -34738, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
10,
11,
12,
13,
14,
15,
16,
18,
19
},
aid2 {
10,
13,
11,
14,
15,
16,
1,
18,
19,
20,
21,
20,
21
}
}
}
}
}
},
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 { 371, 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 2
},
{
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 '00000371E07A20000000000000000000000000000000000000003060
C1830000000000C14000001E00100800000F14E19806320082C002008002204200000200002000
000888800800880A302280911084600024900018880790C0F00F80000000001000008000040000
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 "1-(methylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-
2,4,6,9,11,13-hexaenyl)propan-2-ol"
},
{
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 "1-(methylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-
2,4,6,9,11,13-hexaenyl)-2-propanol"
},
{
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-(methylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-2-ol"
},
{
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-(methylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-
2,4,6,9,11,13-hexaenyl)propan-2-ol"
},
{
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 "1-(methylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-
2,4,6,9,11,13-hexaenyl)propan-2-ol"
},
{
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-(methylamino)-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-
2,4,6,9,11,13-hexaenyl)propan-2-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8
-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FDXQKWSTUZCCTM-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 { 36, 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 "293.177964357"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H23NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "293.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNCC(CC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNCC(CC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O"
},
{
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 { 323, 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 "293.177964357"
}
},
count {
heavy-atom 22,
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
}
}
}