PC-Compounds ::= {
{
id {
id cid 67132564
},
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
},
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,
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
}
},
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,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40
},
aid2 {
19,
21,
7,
8,
11,
9,
10,
12,
14,
19,
22,
21,
23,
62,
9,
41,
42,
10,
43,
44,
45,
46,
47,
48,
13,
15,
49,
14,
50,
51,
17,
52,
53,
16,
54,
55,
56,
18,
21,
57,
58,
59,
20,
24,
20,
25,
26,
27,
28,
31,
60,
29,
61,
30,
63,
32,
66,
33,
67,
34,
64,
65,
30,
68,
69,
36,
37,
35,
70,
35,
71,
72,
73,
74,
75,
38,
76,
39,
77,
40,
78,
40,
79,
80
},
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,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 13,
bottom 15,
below 49,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 6,
top 28,
bottom 31,
below 60,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 91245, 10, -4 },
{ 78389, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 81397, 10, -4 },
{ 94665, 10, -4 },
{ 74969, 10, -4 },
{ 88238, 10, -4 },
{ 97673, 10, -4 },
{ 71962, 10, -4 },
{ 107521, 10, -4 },
{ 63301, 10, -4 },
{ 94253, 10, -4 },
{ 54641, 10, -4 },
{ 113949, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 37041, 10, -4 },
{ 37041, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 27981, 10, -4 },
{ 27981, 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 },
{ 83518, 10, -4 },
{ 76028, 10, -4 },
{ 98651, 10, -4 },
{ 100035, 10, -4 },
{ 70984, 10, -4 },
{ 696, 10, -2 },
{ 86117, 10, -4 },
{ 93607, 10, -4 },
{ 91567, 10, -4 },
{ 72681, 10, -4 },
{ 67976, 10, -4 },
{ 105401, 10, -4 },
{ 11289, 10, -3 },
{ 100079, 10, -4 },
{ 92132, 10, -4 },
{ 88427, 10, -4 },
{ 118698, 10, -4 },
{ 117934, 10, -4 },
{ 1092, 10, -2 },
{ 5135, 10, -3 },
{ 37113, 10, -4 },
{ 40611, 10, -4 },
{ 37113, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 22623, 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 },
{ 1, 10, 0 },
{ 17981, 10, -4 },
{ 266, 10, -3 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ 19718, 10, -4 },
{ 8584, 10, -4 },
{ 12057, 10, -4 },
{ 924, 10, -4 },
{ 25642, 10, -4 },
{ -5, 10, -1 },
{ 23905, 10, -4 },
{ -1, 10, 0 },
{ 35039, 10, -4 },
{ -5, 10, -1 },
{ 31566, 10, -4 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ -4653, 10, -4 },
{ -25347, 10, -4 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ -9792, 10, -4 },
{ -20208, 10, -4 },
{ 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 },
{ 25544, 10, -4 },
{ 22818, 10, -4 },
{ 3835, 10, -4 },
{ 11684, 10, -4 },
{ 16807, 10, -4 },
{ 8957, 10, -4 },
{ -4902, 10, -4 },
{ -2176, 10, -4 },
{ 26718, 10, -4 },
{ -11158, 10, -4 },
{ -251, 10, -4 },
{ 18079, 10, -4 },
{ 20805, 10, -4 },
{ 37159, 10, -4 },
{ 40865, 10, -4 },
{ 32918, 10, -4 },
{ 2758, 10, -3 },
{ 36315, 10, -4 },
{ 35551, 10, -4 },
{ 169, 10, -2 },
{ 1546, 10, -4 },
{ 69, 10, -2 },
{ -31546, 10, -4 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ -381, 10, -2 },
{ -138, 10, -2 },
{ -6671, 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,
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,
11,
14,
16,
18,
18,
19,
20,
22,
22,
23,
24,
25,
26,
27,
29,
31,
31,
32,
33,
36,
37,
38,
39
},
aid2 {
14,
19,
15,
16,
18,
20,
24,
20,
25,
26,
27,
6,
29,
30,
32,
33,
30,
36,
37,
35,
35,
38,
39,
40,
40
}
}
}
}
}
},
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 { 882, 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 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 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
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 "1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-sec-butylpipe
razin-1-yl)methyl]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-butan-2-yl-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-butan-2-ylpiperazin-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-butan-2-ylpiperazin-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-butan-2-ylpiperazin-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 "1-keto-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(4-sec-butylpip
erazino)methyl]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/C34H40N4O2/c1-4-25(3)37-22-20-36(21-23-37)24-31-3
2(33(39)35-30(5-2)26-14-8-6-9-15-26)28-18-12-13-19-29(28)34(40)38(31)27-16-10-
7-11-17-27/h6-19,25,30H,4-5,20-24H2,1-3H3,(H,35,39)/t25?,30-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VVTBCPWOJRXWIG-QNGSWNHHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 55, 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 "536.31512653"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H40N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "536.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)N1CCN(CC1)CC2=C(C3=CC=CC=C3C(=O)N2C4=CC=CC=C4)C(=O)N
C(CC)C5=CC=CC=C5"
},
{
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)C(C)CC"
},
{
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 { 559, 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 "536.31512653"
}
},
count {
heavy-atom 40,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}