PC-Compounds ::= {
{
id {
id cid 604690
},
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
},
element {
n,
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,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17
},
aid2 {
2,
9,
10,
3,
4,
8,
5,
18,
19,
6,
20,
21,
7,
22,
23,
7,
24,
25,
26,
27,
11,
12,
13,
28,
29,
14,
30,
31,
15,
32,
16,
33,
34,
35,
36,
37,
38,
39,
17,
40,
17,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 37057, 10, -4 },
{ 46454, 10, -4 },
{ 37794, 10, -4 },
{ 55115, 10, -4 },
{ 37794, 10, -4 },
{ 55115, 10, -4 },
{ 46454, 10, -4 },
{ 51454, 10, -4 },
{ 29397, 10, -4 },
{ 35321, 10, -4 },
{ 61454, 10, -4 },
{ 46454, 10, -4 },
{ 2, 10, 0 },
{ 25924, 10, -4 },
{ 66454, 10, -4 },
{ 51454, 10, -4 },
{ 61454, 10, -4 },
{ 35674, 10, -4 },
{ 31688, 10, -4 },
{ 6122, 10, -3 },
{ 57235, 10, -4 },
{ 31688, 10, -4 },
{ 35674, 10, -4 },
{ 57235, 10, -4 },
{ 6122, 10, -3 },
{ 42469, 10, -4 },
{ 5044, 10, -3 },
{ 26297, 10, -4 },
{ 34146, 10, -4 },
{ 41521, 10, -4 },
{ 36398, 10, -4 },
{ 64554, 10, -4 },
{ 40254, 10, -4 },
{ 2212, 10, -3 },
{ 14174, 10, -4 },
{ 1788, 10, -3 },
{ 28044, 10, -4 },
{ 20098, 10, -4 },
{ 23803, 10, -4 },
{ 72654, 10, -4 },
{ 48354, 10, -4 },
{ 64554, 10, -4 }
},
y {
{ 43, 10, -3 },
{ -299, 10, -3 },
{ -799, 10, -3 },
{ -799, 10, -3 },
{ -1799, 10, -3 },
{ -1799, 10, -3 },
{ -2299, 10, -3 },
{ 567, 10, -3 },
{ -5998, 10, -4 },
{ 10278, 10, -4 },
{ 567, 10, -3 },
{ 1433, 10, -3 },
{ -2578, 10, -4 },
{ 13698, 10, -4 },
{ 1433, 10, -3 },
{ 2299, 10, -3 },
{ 2299, 10, -3 },
{ -2164, 10, -4 },
{ -9067, 10, -4 },
{ -9067, 10, -4 },
{ -2164, 10, -4 },
{ -16914, 10, -4 },
{ -23816, 10, -4 },
{ -23816, 10, -4 },
{ -16914, 10, -4 },
{ -2774, 10, -3 },
{ -2774, 10, -3 },
{ -11367, 10, -4 },
{ -9983, 10, -4 },
{ 10278, 10, -4 },
{ 16384, 10, -4 },
{ 301, 10, -4 },
{ 1433, 10, -3 },
{ 3248, 10, -4 },
{ -457, 10, -4 },
{ -8404, 10, -4 },
{ 19524, 10, -4 },
{ 15819, 10, -4 },
{ 7872, 10, -4 },
{ 1433, 10, -3 },
{ 2836, 10, -3 },
{ 2836, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
11,
12,
15,
16
},
aid2 {
11,
12,
15,
16,
17,
17
}
}
}
}
}
},
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 { 208, 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 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
00000000000000010000001C00000000000C88C118043200830000008002204200008200002000
000888000804880820228091118420086080008888071080C00E80000000000000000000000000
000000000000000000'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,N-diethyl-1-phenyl-cyclohexanamine"
},
{
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,N-diethyl-1-phenyl-1-cyclohexanamine"
},
{
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,N-diethyl-1-phenylcyclohexan-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,N-diethyl-1-phenylcyclohexan-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,N-diethyl-1-phenyl-cyclohexan-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 "diethyl-(1-phenylcyclohexyl)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/C16H25N/c1-3-17(4-2)16(13-9-6-10-14-16)15-11-7-5-
8-12-15/h5,7-8,11-12H,3-4,6,9-10,13-14H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GRHWLIMQOFAGHA-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 { 41, 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 "231.198699802"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H25N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "231.38"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)C1(CCCCC1)C2=CC=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)C1(CCCCC1)C2=CC=CC=C2"
},
{
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 "231.198699802"
}
},
count {
heavy-atom 17,
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
}
}
}