PC-Compounds ::= {
{
id {
id cid 67132368
},
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
},
element {
o,
o,
n,
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,
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,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38
},
aid2 {
18,
19,
9,
10,
11,
7,
8,
45,
12,
18,
20,
19,
21,
56,
9,
13,
39,
10,
14,
40,
41,
42,
43,
44,
12,
46,
47,
15,
48,
49,
50,
51,
52,
53,
16,
19,
17,
22,
18,
23,
25,
26,
24,
28,
54,
27,
55,
29,
57,
32,
58,
59,
30,
60,
31,
61,
29,
62,
33,
34,
63,
35,
67,
35,
68,
64,
65,
66,
36,
69,
37,
70,
71,
38,
72,
38,
73,
74
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 9,
bottom 13,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 10,
bottom 14,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 24,
bottom 28,
below 54,
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
},
conformers {
{
x {
{ 49462, 10, -4 },
{ 60542, 10, -4 },
{ 71782, 10, -4 },
{ 81782, 10, -4 },
{ 58122, 10, -4 },
{ 46454, 10, -4 },
{ 86782, 10, -4 },
{ 71782, 10, -4 },
{ 81782, 10, -4 },
{ 66782, 10, -4 },
{ 66782, 10, -4 },
{ 58122, 10, -4 },
{ 96782, 10, -4 },
{ 66782, 10, -4 },
{ 49462, 10, -4 },
{ 40801, 10, -4 },
{ 40801, 10, -4 },
{ 49462, 10, -4 },
{ 52882, 10, -4 },
{ 66782, 10, -4 },
{ 37057, 10, -4 },
{ 31862, 10, -4 },
{ 31862, 10, -4 },
{ 29397, 10, -4 },
{ 66782, 10, -4 },
{ 75442, 10, -4 },
{ 22801, 10, -4 },
{ 3532, 10, -3 },
{ 22801, 10, -4 },
{ 75442, 10, -4 },
{ 84102, 10, -4 },
{ 2, 10, 0 },
{ 42981, 10, -4 },
{ 25924, 10, -4 },
{ 84102, 10, -4 },
{ 41244, 10, -4 },
{ 24187, 10, -4 },
{ 31847, 10, -4 },
{ 89882, 10, -4 },
{ 74882, 10, -4 },
{ 80705, 10, -4 },
{ 87608, 10, -4 },
{ 62032, 10, -4 },
{ 62032, 10, -4 },
{ 84882, 10, -4 },
{ 67859, 10, -4 },
{ 62398, 10, -4 },
{ 96782, 10, -4 },
{ 102982, 10, -4 },
{ 96782, 10, -4 },
{ 72151, 10, -4 },
{ 63682, 10, -4 },
{ 61413, 10, -4 },
{ 41807, 10, -4 },
{ 31934, 10, -4 },
{ 48574, 10, -4 },
{ 31934, 10, -4 },
{ 26297, 10, -4 },
{ 34147, 10, -4 },
{ 61413, 10, -4 },
{ 75442, 10, -4 },
{ 17444, 10, -4 },
{ 17444, 10, -4 },
{ 22121, 10, -4 },
{ 14174, 10, -4 },
{ 17879, 10, -4 },
{ 75442, 10, -4 },
{ 89472, 10, -4 },
{ 48807, 10, -4 },
{ 21174, 10, -4 },
{ 89472, 10, -4 },
{ 45994, 10, -4 },
{ 18361, 10, -4 },
{ 30771, 10, -4 }
},
y {
{ -37511, 10, -4 },
{ 8314, 10, -4 },
{ 1149, 10, -4 },
{ 1847, 10, -3 },
{ -22511, 10, -4 },
{ 9546, 10, -4 },
{ 981, 10, -3 },
{ 1847, 10, -3 },
{ 1149, 10, -4 },
{ 981, 10, -3 },
{ -7511, 10, -4 },
{ -12511, 10, -4 },
{ 981, 10, -3 },
{ 2713, 10, -3 },
{ -7511, 10, -4 },
{ -12511, 10, -4 },
{ -22511, 10, -4 },
{ -27511, 10, -4 },
{ 1886, 10, -4 },
{ -27511, 10, -4 },
{ 12967, 10, -4 },
{ -7164, 10, -4 },
{ -27858, 10, -4 },
{ 654, 10, -3 },
{ -37511, 10, -4 },
{ -22511, 10, -4 },
{ -12303, 10, -4 },
{ 22815, 10, -4 },
{ -22719, 10, -4 },
{ -42511, 10, -4 },
{ -27511, 10, -4 },
{ 996, 10, -3 },
{ 29243, 10, -4 },
{ 26235, 10, -4 },
{ -37511, 10, -4 },
{ 39091, 10, -4 },
{ 36083, 10, -4 },
{ 42511, 10, -4 },
{ 15179, 10, -4 },
{ 23839, 10, -4 },
{ -4956, 10, -4 },
{ -971, 10, -4 },
{ 13795, 10, -4 },
{ 5824, 10, -4 },
{ 23839, 10, -4 },
{ -13617, 10, -4 },
{ -3127, 10, -4 },
{ 361, 10, -3 },
{ 981, 10, -3 },
{ 1601, 10, -3 },
{ 3023, 10, -3 },
{ 325, 10, -2 },
{ 2403, 10, -3 },
{ 16953, 10, -4 },
{ -965, 10, -4 },
{ 15373, 10, -4 },
{ -34057, 10, -4 },
{ 117, 10, -3 },
{ 2554, 10, -4 },
{ -40611, 10, -4 },
{ -16311, 10, -4 },
{ -9182, 10, -4 },
{ -2584, 10, -3 },
{ 15786, 10, -4 },
{ 12081, 10, -4 },
{ 4134, 10, -4 },
{ -48711, 10, -4 },
{ -24411, 10, -4 },
{ 27122, 10, -4 },
{ 2225, 10, -3 },
{ -40611, 10, -4 },
{ 43076, 10, -4 },
{ 38204, 10, -4 },
{ 48617, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
8,
12,
15,
16,
16,
17,
17,
20,
20,
21,
22,
23,
25,
26,
27,
28,
28,
30,
31,
33,
34,
36,
37
},
aid2 {
12,
18,
13,
14,
15,
16,
17,
22,
18,
23,
25,
26,
6,
27,
29,
30,
31,
29,
33,
34,
35,
35,
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 { 85, 10, 1 }
},
{
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 4
},
{
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 2
},
{
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 '00000371F07FB0000000000000000000000000000000000000003C60
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-[(3,5-dimethylpiperazin-1-yl)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-[(3,5-dimethyl-1-piperazinyl)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-[(3,5-dimethylpiperazin-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-[(3,5-dimethylpiperazin-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-[(3,5-dimethylpiperazin-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-[(3,5-dimethylpiperazino)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/C32H36N4O2/c1-4-28(24-13-7-5-8-14-24)34-31(37)30-
26-17-11-12-18-27(26)32(38)36(25-15-9-6-10-16-25)29(30)21-35-19-22(2)33-23(3)2
0-35/h5-18,22-23,28,33H,4,19-21H2,1-3H3,(H,34,37)/t22?,23?,28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NIPVLZOOFTUVNB-BSYJTBJZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 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 "508.28382640"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H36N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "508.7"
},
{
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
)CN5CC(NC(C5)C)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)CN5CC(NC(C5)C)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 { 647, 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 "508.28382640"
}
},
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
}
}
}