PC-Compounds ::= {
{
id {
id cid 69890966
},
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
},
element {
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
17,
17,
18,
18,
19,
21,
21,
21,
22,
22,
22
},
aid2 {
19,
21,
20,
22,
5,
35,
36,
14,
16,
6,
8,
11,
7,
23,
24,
9,
12,
25,
10,
26,
27,
10,
28,
29,
30,
31,
13,
14,
32,
33,
34,
15,
37,
38,
16,
17,
18,
19,
39,
20,
40,
20,
41,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 6,
bottom 8,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 12,
below 25,
parity clockwise,
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,
46
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 77623, 10, -4 },
{ 55301, 10, -4 },
{ 72622, 10, -4 },
{ 82622, 10, -4 },
{ 87622, 10, -4 },
{ 67622, 10, -4 },
{ 82622, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 97622, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 20038, 10, -4 },
{ 20038, 10, -4 },
{ 81545, 10, -4 },
{ 88448, 10, -4 },
{ 90722, 10, -4 },
{ 62872, 10, -4 },
{ 62872, 10, -4 },
{ 88448, 10, -4 },
{ 81545, 10, -4 },
{ 73698, 10, -4 },
{ 66796, 10, -4 },
{ 97622, 10, -4 },
{ 103822, 10, -4 },
{ 97622, 10, -4 },
{ 83822, 10, -4 },
{ 74522, 10, -4 },
{ 55301, 10, -4 },
{ 69331, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 26238, 10, -4 },
{ 20062, 10, -4 },
{ 13839, 10, -4 },
{ 13839, 10, -4 },
{ 20062, 10, -4 },
{ 26238, 10, -4 }
},
y {
{ 6702, 10, -4 },
{ -13781, 10, -4 },
{ -2199, 10, -4 },
{ -1354, 10, -3 },
{ 646, 10, -3 },
{ 646, 10, -3 },
{ 15121, 10, -4 },
{ 15121, 10, -4 },
{ 23781, 10, -4 },
{ 23781, 10, -4 },
{ 146, 10, -3 },
{ 15121, 10, -4 },
{ 646, 10, -3 },
{ -854, 10, -3 },
{ 146, 10, -3 },
{ -854, 10, -3 },
{ 6807, 10, -4 },
{ -13886, 10, -4 },
{ 1669, 10, -4 },
{ -8748, 10, -4 },
{ 16702, 10, -4 },
{ -23781, 10, -4 },
{ 355, 10, -4 },
{ 434, 10, -3 },
{ 9751, 10, -4 },
{ 19106, 10, -4 },
{ 11135, 10, -4 },
{ 25902, 10, -4 },
{ 29887, 10, -4 },
{ 29887, 10, -4 },
{ 25902, 10, -4 },
{ 8921, 10, -4 },
{ 15121, 10, -4 },
{ 21321, 10, -4 },
{ -22, 10, -2 },
{ -7569, 10, -4 },
{ 1266, 10, -3 },
{ -1164, 10, -3 },
{ 13007, 10, -4 },
{ -20086, 10, -4 },
{ 16678, 10, -4 },
{ 22902, 10, -4 },
{ 16726, 10, -4 },
{ -23805, 10, -4 },
{ -29981, 10, -4 },
{ -23757, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
7,
11,
11,
13,
15,
15,
16,
17,
18,
19
},
aid2 {
14,
16,
3,
12,
13,
14,
15,
16,
17,
18,
19,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 378, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B30000000000000000000000000000000000000003C60
80000000000000B1F000001E00100000000D8CC19E063EC6F2481400A003346744008288203122
2000D8203EEC980D26E2C4F19B84302A66D019CAE807B0D0F30EA0400102000240004080068400
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,3R)-1-(6,7-dimethoxy-3-quinolyl)-3-methyl-cyclohexanam
ine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,3R)-1-(6,7-dimethoxy-3-quinolinyl)-3-methyl-1-cyclohex
anamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,3R)-1-(6,7-dimethoxyquinolin-3-yl)-3-met
hylcyclohexan-1-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,3R)-1-(6,7-dimethoxyquinolin-3-yl)-3-methylcyclohexan-
1-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1R,3R)-1-(6,7-dimethoxyquinolin-3-yl)-3-methyl-cyclohexan
-1-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1R,3R)-1-(6,7-dimethoxy-3-quinolyl)-3-methyl-cyclohexyl]
amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H24N2O2/c1-12-5-4-6-18(19,10-12)14-7-13-8-16(2
1-2)17(22-3)9-15(13)20-11-14/h7-9,11-12H,4-6,10,19H2,1-3H3/t12-,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LYIDIWUOJXBTPI-KZULUSFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.183778013"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H24N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CCCC(C1)(C2=CN=C3C=C(C(=CC3=C2)OC)OC)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H]1CCC[C@@](C1)(C2=CN=C3C=C(C(=CC3=C2)OC)OC)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 574, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.183778013"
}
},
count {
heavy-atom 22,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}