PC-Compounds ::= {
{
id {
id cid 70739929
},
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
element {
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
25,
29,
27,
30,
8,
9,
11,
6,
10,
12,
14,
18,
7,
8,
31,
9,
32,
33,
34,
35,
36,
37,
13,
38,
39,
40,
41,
42,
43,
44,
45,
14,
15,
17,
16,
46,
18,
19,
21,
22,
20,
24,
47,
23,
48,
25,
49,
26,
50,
24,
28,
51,
27,
27,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
order {
single,
single,
single,
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,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 8,
below 31,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 81282, 10, -4 },
{ 98602, 10, -4 },
{ 97109, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 81282, 10, -4 },
{ 82327, 10, -4 },
{ 90418, 10, -4 },
{ 92109, 10, -4 },
{ 72622, 10, -4 },
{ 107054, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 72622, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 72622, 10, -4 },
{ 81282, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 2, 10, 0 },
{ 72622, 10, -4 },
{ 107263, 10, -4 },
{ 81606, 10, -4 },
{ 81679, 10, -4 },
{ 76127, 10, -4 },
{ 87318, 10, -4 },
{ 95433, 10, -4 },
{ 97773, 10, -4 },
{ 90193, 10, -4 },
{ 74742, 10, -4 },
{ 78728, 10, -4 },
{ 106406, 10, -4 },
{ 11322, 10, -3 },
{ 107702, 10, -4 },
{ 67062, 10, -4 },
{ 58592, 10, -4 },
{ 60862, 10, -4 },
{ 55301, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 67252, 10, -4 },
{ 81282, 10, -4 },
{ 23284, 10, -4 },
{ 95312, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 },
{ 69522, 10, -4 },
{ 67252, 10, -4 },
{ 75722, 10, -4 },
{ 110363, 10, -4 },
{ 112632, 10, -4 },
{ 104163, 10, -4 }
},
y {
{ -33512, 10, -4 },
{ -23512, 10, -4 },
{ 29852, 10, -4 },
{ 21488, 10, -4 },
{ -8512, 10, -4 },
{ 26488, 10, -4 },
{ 36433, 10, -4 },
{ 2242, 10, -3 },
{ 38512, 10, -4 },
{ 11488, 10, -4 },
{ 28807, 10, -4 },
{ 26488, 10, -4 },
{ 6488, 10, -4 },
{ -3512, 10, -4 },
{ 11488, 10, -4 },
{ 6488, 10, -4 },
{ -8512, 10, -4 },
{ -3512, 10, -4 },
{ 11834, 10, -4 },
{ -8859, 10, -4 },
{ -18512, 10, -4 },
{ -3512, 10, -4 },
{ -372, 10, -3 },
{ 6696, 10, -4 },
{ -23512, 10, -4 },
{ -8512, 10, -4 },
{ -18512, 10, -4 },
{ -8754, 10, -4 },
{ -38512, 10, -4 },
{ -18512, 10, -4 },
{ 20296, 10, -4 },
{ 42599, 10, -4 },
{ 36433, 10, -4 },
{ 17051, 10, -4 },
{ 18776, 10, -4 },
{ 41034, 10, -4 },
{ 44409, 10, -4 },
{ 5662, 10, -4 },
{ 12564, 10, -4 },
{ 22641, 10, -4 },
{ 28159, 10, -4 },
{ 34973, 10, -4 },
{ 31857, 10, -4 },
{ 29588, 10, -4 },
{ 21118, 10, -4 },
{ 17688, 10, -4 },
{ 18034, 10, -4 },
{ -15058, 10, -4 },
{ -21612, 10, -4 },
{ 2688, 10, -4 },
{ 9817, 10, -4 },
{ -5412, 10, -4 },
{ -3396, 10, -4 },
{ -11874, 10, -4 },
{ -14111, 10, -4 },
{ -33143, 10, -4 },
{ -41612, 10, -4 },
{ -43882, 10, -4 },
{ -23882, 10, -4 },
{ -15412, 10, -4 },
{ -13143, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
13,
13,
15,
16,
16,
17,
17,
18,
19,
20,
21,
22,
23,
25,
26
},
aid2 {
14,
18,
4,
14,
15,
16,
18,
19,
21,
22,
20,
24,
23,
25,
26,
24,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 547, 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 "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 6
},
{
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 "2021.05.07"
},
value binary '00000371E07B30000000000000000000000000000001600000003C60
80000000000000B1F400001E00000000000C2CC19E0632C6F3081400A003246244008288202122
200898203EEC980D66E2C4F19B94302A64C011CAE807B0D0F30E6000014000024000C000028000
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolyl]methyl]-N,
1-dimethyl-pyrrolidin-3-amine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolinyl]methyl]-
N,1-dimethyl-3-pyrrolidinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]m
ethyl]-N,1-dimethylpyrrolidin-3-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]-
N,1-dimethylpyrrolidin-3-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[2-(3,4-dimethoxyphenyl)-7-methyl-quinolin-3-yl]methyl]
-N,1-dimethyl-pyrrolidin-3-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2-(3,4-dimethoxyphenyl)-7-methyl-3-quinolyl]methyl-methyl
-(1-methylpyrrolidin-3-yl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H31N3O2/c1-17-6-7-18-13-20(15-28(3)21-10-11-27
(2)16-21)25(26-22(18)12-17)19-8-9-23(29-4)24(14-19)30-5/h6-9,12-14,21H,10-11,1
5-16H2,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BVUIFIDEHJZEQR-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "405.24162724"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H31N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "405.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=NC(=C(C=C2C=C1)CN(C)C3CCN(C3)C)C4=CC(=C(C=C4)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=NC(=C(C=C2C=C1)CN(C)C3CCN(C3)C)C4=CC(=C(C=C4)OC)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 378, 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 "405.24162724"
}
},
count {
heavy-atom 30,
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
}
}
}