PC-Compounds ::= {
{
id {
id cid 67740709
},
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 {
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
35,
35,
36,
36,
37,
37,
38,
38,
39
},
aid2 {
32,
34,
16,
24,
19,
28,
12,
13,
15,
9,
19,
48,
25,
27,
28,
10,
11,
14,
12,
40,
41,
13,
42,
43,
44,
45,
46,
47,
17,
18,
16,
49,
50,
51,
52,
20,
53,
21,
54,
22,
23,
55,
23,
56,
57,
58,
59,
60,
25,
61,
62,
26,
63,
29,
30,
64,
65,
66,
31,
32,
67,
33,
68,
35,
36,
34,
34,
69,
37,
70,
38,
71,
39,
72,
39,
73,
74
},
order {
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,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 8,
top 24,
bottom 26,
below 63,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 51962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 66962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 56962, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 51962, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 66962, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 57331, 10, -4 },
{ 48862, 10, -4 },
{ 46592, 10, -4 },
{ 103312, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 54641, 10, -4 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ -225, 10, -2 },
{ -425, 10, -2 },
{ -75, 10, -2 },
{ 375, 10, -2 },
{ -425, 10, -2 },
{ 175, 10, -2 },
{ 4616, 10, -3 },
{ -275, 10, -2 },
{ 375, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ 425, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 375, 10, -2 },
{ 525, 10, -2 },
{ 4616, 10, -3 },
{ 425, 10, -2 },
{ 575, 10, -2 },
{ 5482, 10, -3 },
{ 525, 10, -2 },
{ -125, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ -425, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ -525, 10, -2 },
{ -425, 10, -2 },
{ -575, 10, -2 },
{ -525, 10, -2 },
{ 31423, 10, -4 },
{ 38326, 10, -4 },
{ 38326, 10, -4 },
{ 31423, 10, -4 },
{ 16674, 10, -4 },
{ 23577, 10, -4 },
{ 23577, 10, -4 },
{ 16674, 10, -4 },
{ 5236, 10, -3 },
{ 1674, 10, -4 },
{ 8577, 10, -4 },
{ 8326, 10, -4 },
{ 1423, 10, -4 },
{ 313, 10, -2 },
{ 556, 10, -2 },
{ 394, 10, -2 },
{ 637, 10, -2 },
{ 5792, 10, -3 },
{ 6019, 10, -3 },
{ 5172, 10, -3 },
{ 556, 10, -2 },
{ -6674, 10, -4 },
{ -13577, 10, -4 },
{ -287, 10, -2 },
{ -27869, 10, -4 },
{ -194, 10, -2 },
{ -17131, 10, -4 },
{ -163, 10, -2 },
{ -406, 10, -2 },
{ -487, 10, -2 },
{ -313, 10, -2 },
{ -556, 10, -2 },
{ -394, 10, -2 },
{ -637, 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 {
14,
14,
17,
18,
20,
21,
25,
26,
26,
29,
30,
31,
31,
32,
33,
35,
36,
37,
38
},
aid2 {
17,
18,
20,
21,
23,
23,
24,
29,
30,
32,
33,
35,
36,
34,
34,
37,
38,
39,
39
}
}
}
}
}
},
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 1
},
{
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
C1000000000000015000001E02100000000CAAE19826320083C004008802215210008200002405
00088A410806C80A203281D71187210864D60198898798C8E08E84000020000000040800004000
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]-1-(3,4-d
ichlorophenyl)ethyl]-N-methyl-benzamide"
},
{
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]-1-(3,4
-dichlorophenyl)ethyl]-N-methylbenzamide"
},
{
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]
-1-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide"
},
{
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]-1-(3,4
-dichlorophenyl)ethyl]-N-methylbenzamide"
},
{
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]-1-(3,
4-dichlorophenyl)ethyl]-N-methyl-benzamide"
},
{
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]-1-(3,4-di
chlorophenyl)ethyl]-N-methyl-benzamide"
},
{
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/c1-23(37)34-31(26-11-7-4-8-12-26)15
-17-36(18-16-31)19-20-39-22-29(25-13-14-27(32)28(33)21-25)35(2)30(38)24-9-5-3-
6-10-24/h3-14,21,29H,15-20,22H2,1-2H3,(H,34,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BCSQNBVOTKLRKV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "567.2055474"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H35Cl2N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "568.5"
},
{
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)CCOCC(C2=CC(=C(C=C2)Cl)Cl)N(C)C(=O)C3=CC
=CC=C3)C4=CC=CC=C4"
},
{
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)CCOCC(C2=CC(=C(C=C2)Cl)Cl)N(C)C(=O)C3=CC
=CC=C3)C4=CC=CC=C4"
},
{
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 "567.2055474"
}
},
count {
heavy-atom 39,
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 1,
tautomers -1
}
}
}