PC-Compounds ::= {
{
id {
id cid 67132718
},
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,
76,
77,
78,
79,
80,
81,
82
},
element {
o,
o,
n,
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,
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,
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,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
39,
39,
40,
40,
41
},
aid2 {
19,
20,
8,
9,
12,
10,
11,
13,
14,
19,
21,
15,
25,
26,
20,
22,
58,
10,
42,
43,
11,
44,
45,
46,
47,
48,
49,
14,
50,
51,
15,
52,
53,
16,
54,
55,
17,
20,
18,
23,
19,
24,
28,
29,
27,
32,
56,
30,
57,
31,
59,
60,
61,
62,
63,
64,
65,
35,
66,
67,
33,
68,
34,
69,
31,
70,
71,
36,
37,
38,
72,
38,
73,
74,
75,
76,
39,
77,
40,
78,
79,
41,
80,
41,
81,
82
},
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 7,
top 27,
bottom 32,
below 56,
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,
76,
77,
78,
79,
80,
81,
82
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 78389, 10, -4 },
{ 91245, 10, -4 },
{ 63301, 10, -4 },
{ 113949, 10, -4 },
{ 45981, 10, -4 },
{ 74969, 10, -4 },
{ 88238, 10, -4 },
{ 81397, 10, -4 },
{ 94665, 10, -4 },
{ 71962, 10, -4 },
{ 97673, 10, -4 },
{ 63301, 10, -4 },
{ 107521, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 37041, 10, -4 },
{ 37041, 10, -4 },
{ 123797, 10, -4 },
{ 110529, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 27981, 10, -4 },
{ 27981, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 70984, 10, -4 },
{ 696, 10, -2 },
{ 86117, 10, -4 },
{ 93607, 10, -4 },
{ 83518, 10, -4 },
{ 76028, 10, -4 },
{ 98651, 10, -4 },
{ 100035, 10, -4 },
{ 72681, 10, -4 },
{ 67976, 10, -4 },
{ 99794, 10, -4 },
{ 92304, 10, -4 },
{ 105401, 10, -4 },
{ 11289, 10, -3 },
{ 5135, 10, -3 },
{ 37113, 10, -4 },
{ 40611, 10, -4 },
{ 37113, 10, -4 },
{ 12272, 10, -3 },
{ 129903, 10, -4 },
{ 124874, 10, -4 },
{ 116355, 10, -4 },
{ 108408, 10, -4 },
{ 104703, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 22623, 10, -4 },
{ 22623, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 94651, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -35481, 10, -4 },
{ 9519, 10, -4 },
{ 2179, 10, -4 },
{ 175, 10, -2 },
{ -20481, 10, -4 },
{ 31084, 10, -4 },
{ 9519, 10, -4 },
{ 11576, 10, -4 },
{ 443, 10, -4 },
{ 19236, 10, -4 },
{ 8103, 10, -4 },
{ -5481, 10, -4 },
{ 2516, 10, -3 },
{ -10481, 10, -4 },
{ 23424, 10, -4 },
{ -5481, 10, -4 },
{ -10481, 10, -4 },
{ -20481, 10, -4 },
{ -25481, 10, -4 },
{ 4519, 10, -4 },
{ -25481, 10, -4 },
{ 19519, 10, -4 },
{ -5135, 10, -4 },
{ -25828, 10, -4 },
{ 29348, 10, -4 },
{ 40481, 10, -4 },
{ 24519, 10, -4 },
{ -20481, 10, -4 },
{ -35481, 10, -4 },
{ -10273, 10, -4 },
{ -2069, 10, -3 },
{ 24519, 10, -4 },
{ -25481, 10, -4 },
{ -40481, 10, -4 },
{ 34519, 10, -4 },
{ 34519, 10, -4 },
{ 19519, 10, -4 },
{ -35481, 10, -4 },
{ 39519, 10, -4 },
{ 24519, 10, -4 },
{ 34519, 10, -4 },
{ 16326, 10, -4 },
{ 8476, 10, -4 },
{ -5383, 10, -4 },
{ -2657, 10, -4 },
{ 25063, 10, -4 },
{ 22336, 10, -4 },
{ 3354, 10, -4 },
{ 11203, 10, -4 },
{ -11639, 10, -4 },
{ -732, 10, -4 },
{ 30986, 10, -4 },
{ 2826, 10, -3 },
{ 17598, 10, -4 },
{ 20324, 10, -4 },
{ 16419, 10, -4 },
{ 1065, 10, -4 },
{ 6419, 10, -4 },
{ -32028, 10, -4 },
{ 23242, 10, -4 },
{ 28271, 10, -4 },
{ 35454, 10, -4 },
{ 42602, 10, -4 },
{ 46307, 10, -4 },
{ 38361, 10, -4 },
{ 18693, 10, -4 },
{ 25595, 10, -4 },
{ -14281, 10, -4 },
{ -38581, 10, -4 },
{ -7153, 10, -4 },
{ -2381, 10, -3 },
{ -22381, 10, -4 },
{ -46681, 10, -4 },
{ 34519, 10, -4 },
{ 40719, 10, -4 },
{ 34519, 10, -4 },
{ 37619, 10, -4 },
{ 13319, 10, -4 },
{ -38581, 10, -4 },
{ 45719, 10, -4 },
{ 21419, 10, -4 },
{ 37619, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
14,
16,
17,
17,
18,
18,
21,
21,
22,
23,
24,
28,
29,
30,
32,
32,
33,
34,
36,
37,
39,
40
},
aid2 {
14,
19,
16,
17,
18,
23,
19,
24,
28,
29,
7,
30,
31,
33,
34,
31,
36,
37,
38,
38,
39,
40,
41,
41
}
}
}
}
}
},
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 { 899, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 10
},
{
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-[[4-[2-(dimethylamino)ethyl]piperazin-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-[[4-[2-(dimethylamino)ethyl]-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-[[4-[2-(dimethylamino)ethyl]piperazin-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-[[4-[2-(dimethylamino)ethyl]piperazin-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-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-1-oxi
danylidene-2-phenyl-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-[[4-[2-(dimethylamino)ethyl]piperazino]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/C34H41N5O2/c1-4-30(26-13-7-5-8-14-26)35-33(40)32-
28-17-11-12-18-29(28)34(41)39(27-15-9-6-10-16-27)31(32)25-38-23-21-37(22-24-38
)20-19-36(2)3/h5-18,30H,4,19-25H2,1-3H3,(H,35,40)/t30-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NQPVHIMGVQVUCA-PMERELPUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 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 "551.32602557"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H41N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "551.7"
},
{
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
)CN5CCN(CC5)CCN(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)CN5CCN(CC5)CCN(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 { 591, 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 "551.32602557"
}
},
count {
heavy-atom 41,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}