PC-Compounds ::= {
{
id {
id cid 25904
},
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,
46,
47,
48,
49
},
element {
cl,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
20,
21,
21,
21
},
aid2 {
19,
4,
11,
14,
17,
18,
5,
6,
10,
7,
22,
23,
8,
24,
25,
9,
26,
27,
9,
28,
29,
30,
31,
12,
13,
14,
32,
33,
15,
34,
16,
35,
36,
37,
19,
38,
19,
39,
20,
40,
41,
21,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
45,
46,
47,
48,
49
},
conformers {
{
x {
{ 85, 10, -1 },
{ 6, 10, 0 },
{ 35, 10, -1 },
{ 65, 10, -1 },
{ 5634, 10, -3 },
{ 7366, 10, -3 },
{ 5634, 10, -3 },
{ 7366, 10, -3 },
{ 65, 10, -1 },
{ 7, 10, 0 },
{ 5, 10, 0 },
{ 65, 10, -1 },
{ 8, 10, 0 },
{ 45, 10, -1 },
{ 7, 10, 0 },
{ 85, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 8, 10, 0 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 54219, 10, -4 },
{ 50234, 10, -4 },
{ 79766, 10, -4 },
{ 75781, 10, -4 },
{ 50234, 10, -4 },
{ 54219, 10, -4 },
{ 75781, 10, -4 },
{ 79766, 10, -4 },
{ 61015, 10, -4 },
{ 68985, 10, -4 },
{ 44174, 10, -4 },
{ 51077, 10, -4 },
{ 588, 10, -2 },
{ 831, 10, -2 },
{ 50826, 10, -4 },
{ 43923, 10, -4 },
{ 669, 10, -2 },
{ 912, 10, -2 },
{ 35826, 10, -4 },
{ 28923, 10, -4 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 }
},
y {
{ 2732, 10, -3 },
{ 134, 10, -3 },
{ 1, 10, 0 },
{ -7321, 10, -4 },
{ -1232, 10, -3 },
{ -1232, 10, -3 },
{ -2232, 10, -3 },
{ -2232, 10, -3 },
{ -2732, 10, -3 },
{ 134, 10, -3 },
{ 134, 10, -3 },
{ 1, 10, 0 },
{ 134, 10, -3 },
{ 1, 10, 0 },
{ 1866, 10, -3 },
{ 1, 10, 0 },
{ 1866, 10, -3 },
{ 134, 10, -3 },
{ 1866, 10, -3 },
{ 1866, 10, -3 },
{ 134, 10, -3 },
{ -6494, 10, -4 },
{ -13397, 10, -4 },
{ -13397, 10, -4 },
{ -6494, 10, -4 },
{ -21244, 10, -4 },
{ -28147, 10, -4 },
{ -28147, 10, -4 },
{ -21244, 10, -4 },
{ -3207, 10, -3 },
{ -3207, 10, -3 },
{ -781, 10, -4 },
{ -4766, 10, -4 },
{ 1, 10, 0 },
{ -403, 10, -3 },
{ 1212, 10, -3 },
{ 16106, 10, -4 },
{ 2403, 10, -3 },
{ 1, 10, 0 },
{ 20781, 10, -4 },
{ 24766, 10, -4 },
{ -4766, 10, -4 },
{ -781, 10, -4 },
{ 2486, 10, -3 },
{ 1866, 10, -3 },
{ 1246, 10, -3 },
{ 754, 10, -3 },
{ 134, 10, -3 },
{ -486, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
12,
13,
15,
16
},
aid2 {
12,
13,
15,
16,
19,
19
}
}
}
}
}
},
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 { 279, 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 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 7
},
{
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 '00000371E07A20000400000000000000000000000000000000003060
00000000000000010000001E02000000000C46E198263200830004008002204200000200002005
00088800080A880A262281331883300024C00198A80780C0E00E84000000000000000800000000
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 "2-[1-(4-chlorophenyl)cyclohexoxy]-N,N-diethyl-ethanamine"
},
{
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 "2-[1-(4-chlorophenyl)cyclohexyl]oxy-N,N-diethylethanamine"
},
{
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 "2-[1-(4-chlorophenyl)cyclohexyl]oxy-N,N-diet
hylethanamine"
},
{
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 "2-[1-(4-chlorophenyl)cyclohexyl]oxy-N,N-diethylethanamine"
},
{
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 "2-[1-(4-chlorophenyl)cyclohexyl]oxy-N,N-diethyl-ethanamine"
},
{
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 "2-[1-(4-chlorophenyl)cyclohexoxy]ethyl-diethyl-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/C18H28ClNO/c1-3-20(4-2)14-15-21-18(12-6-5-7-13-18
)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FFCARBNHUSWRGK-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 "309.1859422"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H28ClNO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "309.9"
},
{
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)CCOC1(CCCCC1)C2=CC=C(C=C2)Cl"
},
{
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)CCOC1(CCCCC1)C2=CC=C(C=C2)Cl"
},
{
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 { 125, 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 "309.1859422"
}
},
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
}
}
}