PC-Compounds ::= {
{
id {
id cid 67132797
},
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
17,
20,
6,
7,
11,
14,
17,
19,
20,
22,
56,
8,
12,
39,
9,
13,
40,
10,
41,
42,
10,
43,
44,
45,
46,
14,
47,
48,
49,
50,
51,
52,
53,
54,
15,
16,
20,
18,
21,
18,
23,
24,
25,
26,
55,
28,
29,
57,
27,
58,
30,
59,
31,
60,
27,
61,
64,
32,
62,
63,
34,
35,
33,
65,
33,
66,
67,
68,
69,
70,
36,
71,
37,
72,
38,
73,
38,
74,
75
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 8,
bottom 12,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 9,
bottom 13,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 28,
bottom 29,
below 57,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 37041, 10, -4 },
{ 45981, 10, -4 },
{ 37041, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 27981, 10, -4 },
{ 27981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 83913, 10, -4 },
{ 75252, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 71962, 10, -4 },
{ 75062, 10, -4 },
{ 83082, 10, -4 },
{ 89282, 10, -4 },
{ 95482, 10, -4 },
{ 75062, 10, -4 },
{ 66592, 10, -4 },
{ 68862, 10, -4 },
{ 37113, 10, -4 },
{ 40611, 10, -4 },
{ 5135, 10, -3 },
{ 37113, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 22623, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 22623, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -35, 10, -1 },
{ 15, 10, -1 },
{ -0, 10, 0 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ 5, 10, -1 },
{ -4653, 10, -4 },
{ 2, 10, 0 },
{ -25347, 10, -4 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ -9792, 10, -4 },
{ -20208, 10, -4 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ -81, 10, -2 },
{ 69, 10, -2 },
{ -5826, 10, -4 },
{ 1077, 10, -4 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 8923, 10, -4 },
{ 15826, 10, -4 },
{ 12, 10, -2 },
{ -10369, 10, -4 },
{ -15, 10, -1 },
{ -212, 10, -2 },
{ -15, 10, -1 },
{ 20369, 10, -4 },
{ 181, 10, -2 },
{ 9631, 10, -4 },
{ 1546, 10, -4 },
{ 69, 10, -2 },
{ 169, 10, -2 },
{ -31546, 10, -4 },
{ -381, 10, -2 },
{ -138, 10, -2 },
{ -6671, 10, -4 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ -23329, 10, -4 },
{ -462, 10, -2 },
{ -219, 10, -2 },
{ 35, 10, -1 },
{ 412, 10, -2 },
{ 35, 10, -1 },
{ -381, 10, -2 },
{ 381, 10, -2 },
{ 138, 10, -2 },
{ 462, 10, -2 },
{ 219, 10, -2 },
{ 381, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
7,
14,
15,
16,
16,
17,
18,
19,
19,
21,
22,
23,
24,
25,
26,
29,
29,
30,
31,
34,
35,
36,
37
},
aid2 {
14,
17,
12,
13,
15,
16,
18,
21,
18,
23,
24,
25,
26,
5,
27,
30,
31,
27,
34,
35,
33,
33,
36,
37,
38,
38
}
}
}
}
}
},
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 { 846, 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 3
},
{
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 1
},
{
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 '00000371F07F30000000000000000000000000000000000000003C60
C1020000000000815000001E00100000000C28C1980432C083C000008802255250008200002502
000888810864C8086032C09591942108609600C8C9C7188B808E80000000001000000000000000
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 "3-[(2,6-dimethyl-1-piperidyl)methyl]-1-oxo-2-phenyl-N-[(1S
)-1-phenylpropyl]isoquinoline-4-carboxamide"
},
{
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 "3-[(2,6-dimethyl-1-piperidinyl)methyl]-1-oxo-2-phenyl-N-[(
1S)-1-phenylpropyl]-4-isoquinolinecarboxamide"
},
{
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 "3-[(2,6-dimethylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N
-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide"
},
{
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 "3-[(2,6-dimethylpiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(
1S)-1-phenylpropyl]isoquinoline-4-carboxamide"
},
{
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 "3-[(2,6-dimethylpiperidin-1-yl)methyl]-1-oxidanylidene-2-p
henyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide"
},
{
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 "3-[(2,6-dimethylpiperidino)methyl]-1-keto-2-phenyl-N-[(1S)
-1-phenylpropyl]isoquinoline-4-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C33H37N3O2/c1-4-29(25-16-7-5-8-17-25)34-32(37)31-
27-20-11-12-21-28(27)33(38)36(26-18-9-6-10-19-26)30(31)22-35-23(2)14-13-15-24(
35)3/h5-12,16-21,23-24,29H,4,13-15,22H2,1-3H3,(H,34,37)/t23?,24?,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VKQVKUMLIZHXRI-DHCVZJGKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "507.28857743"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C33H37N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "507.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C1=CC=CC=C1)NC(=O)C2=C(N(C(=O)C3=CC=CC=C32)C4=CC=CC=C4
)CN5C(CCCC5C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(N(C(=O)C3=CC=CC=C32)C4=CC=
CC=C4)CN5C(CCCC5C)C"
},
{
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 { 526, 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 "507.28857743"
}
},
count {
heavy-atom 38,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}