PC-Compounds ::= {
{
id {
id cid 19692479
},
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
},
element {
cl,
cl,
cl,
o,
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,
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,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
32,
33,
33,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40
},
aid2 {
32,
34,
76,
17,
23,
20,
31,
13,
14,
16,
10,
20,
49,
26,
30,
31,
11,
12,
15,
13,
41,
42,
14,
43,
44,
45,
46,
47,
48,
18,
19,
17,
50,
51,
52,
53,
21,
54,
22,
55,
24,
25,
56,
25,
57,
26,
27,
58,
59,
60,
61,
62,
63,
64,
28,
29,
32,
65,
33,
66,
67,
68,
69,
35,
34,
34,
70,
36,
37,
38,
71,
39,
72,
40,
73,
40,
74,
75
},
order {
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 4,
top 26,
bottom 27,
below 58,
parity any,
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
},
conformers {
{
x {
{ 7001, 10, -3 },
{ 87331, 10, -4 },
{ 0, 10, 0 },
{ 95991, 10, -4 },
{ 84651, 10, -4 },
{ 6135, 10, -3 },
{ 104651, 10, -4 },
{ 99651, 10, -4 },
{ 7001, 10, -3 },
{ 104651, 10, -4 },
{ 113312, 10, -4 },
{ 95991, 10, -4 },
{ 113312, 10, -4 },
{ 95991, 10, -4 },
{ 113312, 10, -4 },
{ 104651, 10, -4 },
{ 95991, 10, -4 },
{ 121972, 10, -4 },
{ 113312, 10, -4 },
{ 89651, 10, -4 },
{ 130632, 10, -4 },
{ 121972, 10, -4 },
{ 87331, 10, -4 },
{ 84651, 10, -4 },
{ 130632, 10, -4 },
{ 78671, 10, -4 },
{ 87331, 10, -4 },
{ 78671, 10, -4 },
{ 95991, 10, -4 },
{ 7001, 10, -3 },
{ 6135, 10, -3 },
{ 78671, 10, -4 },
{ 95991, 10, -4 },
{ 87331, 10, -4 },
{ 5269, 10, -3 },
{ 5269, 10, -3 },
{ 4403, 10, -3 },
{ 4403, 10, -3 },
{ 35369, 10, -4 },
{ 35369, 10, -4 },
{ 119417, 10, -4 },
{ 115432, 10, -4 },
{ 93871, 10, -4 },
{ 89885, 10, -4 },
{ 115432, 10, -4 },
{ 119417, 10, -4 },
{ 89885, 10, -4 },
{ 93871, 10, -4 },
{ 99651, 10, -4 },
{ 106772, 10, -4 },
{ 110757, 10, -4 },
{ 93871, 10, -4 },
{ 89885, 10, -4 },
{ 121972, 10, -4 },
{ 107942, 10, -4 },
{ 136002, 10, -4 },
{ 121972, 10, -4 },
{ 927, 10, -2 },
{ 90021, 10, -4 },
{ 81551, 10, -4 },
{ 79282, 10, -4 },
{ 136002, 10, -4 },
{ 82656, 10, -4 },
{ 74685, 10, -4 },
{ 73301, 10, -4 },
{ 10136, 10, -3 },
{ 6381, 10, -3 },
{ 7001, 10, -3 },
{ 7621, 10, -3 },
{ 10136, 10, -3 },
{ 58059, 10, -4 },
{ 4403, 10, -3 },
{ 4403, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 1, 10, 0 }
},
y {
{ 1, 10, 0 },
{ 0, 10, 0 },
{ 556, 10, -2 },
{ 45, 10, -1 },
{ 9, 10, 0 },
{ 55, 10, -1 },
{ 7, 10, 0 },
{ 9866, 10, -3 },
{ 4, 10, 0 },
{ 9, 10, 0 },
{ 85, 10, -1 },
{ 85, 10, -1 },
{ 75, 10, -1 },
{ 75, 10, -1 },
{ 95, 10, -1 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ 9, 10, 0 },
{ 105, 10, -1 },
{ 9866, 10, -3 },
{ 95, 10, -1 },
{ 11, 10, 0 },
{ 4, 10, 0 },
{ 107321, 10, -4 },
{ 105, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 83923, 10, -4 },
{ 90826, 10, -4 },
{ 90826, 10, -4 },
{ 83923, 10, -4 },
{ 69174, 10, -4 },
{ 76077, 10, -4 },
{ 76077, 10, -4 },
{ 69174, 10, -4 },
{ 10486, 10, -3 },
{ 54174, 10, -4 },
{ 61077, 10, -4 },
{ 60826, 10, -4 },
{ 53923, 10, -4 },
{ 838, 10, -2 },
{ 1081, 10, -2 },
{ 919, 10, -2 },
{ 1162, 10, -2 },
{ 369, 10, -2 },
{ 110421, 10, -4 },
{ 11269, 10, -3 },
{ 104221, 10, -4 },
{ 1081, 10, -2 },
{ 4975, 10, -3 },
{ 4975, 10, -3 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 3, 10, 0 },
{ 238, 10, -2 },
{ 3, 10, 0 },
{ 119, 10, -2 },
{ 269, 10, -2 },
{ 512, 10, -2 },
{ 188, 10, -2 },
{ 431, 10, -2 },
{ 269, 10, -2 },
{ 556, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
18,
19,
21,
22,
23,
27,
27,
28,
29,
32,
33,
35,
35,
36,
37,
38,
39
},
aid2 {
18,
19,
21,
22,
25,
25,
26,
28,
29,
32,
33,
34,
34,
36,
37,
38,
39,
40,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 779, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F07B30000600000000000000000000000000000000003C60
C1000000000000015000001E02100000000C9EE19826320083C004008802215210008200002405
00088A41080EC80A263281F71987310864D60198A98798C8E08E84000020000000040800004000
000008000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-[2-(4-acetamido-4-phenyl-1-piperidyl)ethoxy]-2-(3,4-d
ichlorophenyl)ethyl]-N-methyl-benzamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-[2-(4-acetamido-4-phenyl-1-piperidinyl)ethoxy]-2-(3,4
-dichlorophenyl)ethyl]-N-methylbenzamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]
-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4
-dichlorophenyl)ethyl]-N-methylbenzamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-[2-(4-acetamido-4-phenyl-piperidin-1-yl)ethoxy]-2-(3,
4-dichlorophenyl)ethyl]-N-methyl-benzamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-[2-(4-acetamido-4-phenyl-piperidino)ethoxy]-2-(3,4-di
chlorophenyl)ethyl]-N-methyl-benzamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H35Cl2N3O3.ClH/c1-23(37)34-31(26-11-7-4-8-12-2
6)15-17-36(18-16-31)19-20-39-29(25-13-14-27(32)28(33)21-25)22-35(2)30(38)24-9-
5-3-6-10-24;/h3-14,21,29H,15-20,22H2,1-2H3,(H,34,37);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VUCGIJOTWCGKBI-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "603.182225"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H36Cl3N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "605.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1(CCN(CC1)CCOC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3
)Cl)Cl)C4=CC=CC=C4.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1(CCN(CC1)CCOC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3
)Cl)Cl)C4=CC=CC=C4.Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 619, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "603.182225"
}
},
count {
heavy-atom 40,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}