PC-Compounds ::= {
{
id {
id cid 67132608
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
41,
41,
42
},
aid2 {
19,
20,
21,
9,
10,
13,
11,
12,
15,
14,
19,
22,
21,
23,
56,
20,
32,
33,
11,
43,
44,
12,
45,
46,
47,
48,
49,
50,
14,
51,
52,
16,
20,
53,
54,
17,
21,
18,
24,
19,
25,
27,
28,
26,
30,
55,
29,
57,
31,
58,
34,
59,
60,
35,
61,
36,
62,
31,
63,
37,
38,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
39,
74,
39,
75,
40,
76,
41,
77,
78,
42,
79,
42,
80,
81
},
order {
double,
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,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 7,
top 26,
bottom 30,
below 55,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 110941, 10, -4 },
{ 63301, 10, -4 },
{ 78389, 10, -4 },
{ 91245, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 113949, 10, -4 },
{ 74969, 10, -4 },
{ 88238, 10, -4 },
{ 81397, 10, -4 },
{ 94665, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 97673, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 107521, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 37041, 10, -4 },
{ 37041, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 27981, 10, -4 },
{ 3732, 10, -3 },
{ 27981, 10, -4 },
{ 123797, 10, -4 },
{ 110529, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 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 },
{ 5135, 10, -3 },
{ 40611, 10, -4 },
{ 37113, 10, -4 },
{ 37113, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 22623, 10, -4 },
{ 22623, 10, -4 },
{ 12272, 10, -3 },
{ 129903, 10, -4 },
{ 124874, 10, -4 },
{ 116355, 10, -4 },
{ 108408, 10, -4 },
{ 104703, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 94651, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -35481, 10, -4 },
{ 14027, 10, -4 },
{ 9519, 10, -4 },
{ 2179, 10, -4 },
{ 175, 10, -2 },
{ -20481, 10, -4 },
{ 9519, 10, -4 },
{ 31084, 10, -4 },
{ 11576, 10, -4 },
{ 443, 10, -4 },
{ 19236, 10, -4 },
{ 8103, 10, -4 },
{ -5481, 10, -4 },
{ -10481, 10, -4 },
{ 2516, 10, -3 },
{ -5481, 10, -4 },
{ -10481, 10, -4 },
{ -20481, 10, -4 },
{ -25481, 10, -4 },
{ 23424, 10, -4 },
{ 4519, 10, -4 },
{ -25481, 10, -4 },
{ 19519, 10, -4 },
{ -5135, 10, -4 },
{ -25828, 10, -4 },
{ 24519, 10, -4 },
{ -20481, 10, -4 },
{ -35481, 10, -4 },
{ -10273, 10, -4 },
{ 24519, 10, -4 },
{ -2069, 10, -3 },
{ 29348, 10, -4 },
{ 40481, 10, -4 },
{ 34519, 10, -4 },
{ -25481, 10, -4 },
{ -40481, 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 },
{ 16419, 10, -4 },
{ 6419, 10, -4 },
{ 1065, 10, -4 },
{ -32028, 10, -4 },
{ 18693, 10, -4 },
{ 25595, 10, -4 },
{ -14281, 10, -4 },
{ -38581, 10, -4 },
{ -7153, 10, -4 },
{ -2381, 10, -3 },
{ 23242, 10, -4 },
{ 28271, 10, -4 },
{ 35454, 10, -4 },
{ 42602, 10, -4 },
{ 46307, 10, -4 },
{ 38361, 10, -4 },
{ 34519, 10, -4 },
{ 40719, 10, -4 },
{ 34519, 10, -4 },
{ -22381, 10, -4 },
{ -46681, 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 {
6,
6,
14,
16,
17,
17,
18,
18,
22,
22,
23,
24,
25,
27,
28,
29,
30,
30,
35,
36,
37,
38,
40,
41
},
aid2 {
14,
19,
16,
17,
18,
24,
19,
25,
27,
28,
7,
29,
31,
35,
36,
31,
37,
38,
39,
39,
40,
41,
42,
42
}
}
}
}
}
},
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 { 976, 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 9
},
{
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
000888818864C8086032C095B1942108609600C8C9C7188B808E80000000001000000000000000
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)-2-oxo-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)-2-oxoethyl]-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)-2-oxoethyl]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)-2-oxoethyl]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)-2-oxidanylidene-ethyl]piperazin-1
-yl]methyl]-1-oxidanylidene-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-car
boxamide"
},
{
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)-2-keto-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/C34H39N5O3/c1-4-29(25-13-7-5-8-14-25)35-33(41)32-
27-17-11-12-18-28(27)34(42)39(26-15-9-6-10-16-26)30(32)23-37-19-21-38(22-20-37
)24-31(40)36(2)3/h5-18,29H,4,19-24H2,1-3H3,(H,35,41)/t29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UFYDWCDDRHIGJE-LJAQVGFWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 37, 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 "565.30529012"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H39N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "565.7"
},
{
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)CC(=O)N(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)CC(=O)N(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 { 762, 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 "565.30529012"
}
},
count {
heavy-atom 42,
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
}
}
}