PC-Compounds ::= {
{
id {
id cid 3850682
},
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
},
element {
cl,
o,
o,
o,
o,
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,
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,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
26,
21,
29,
17,
28,
34,
31,
35,
9,
12,
17,
8,
10,
11,
36,
9,
37,
38,
39,
40,
13,
14,
15,
16,
18,
41,
42,
19,
43,
20,
44,
22,
45,
23,
46,
26,
24,
27,
21,
47,
21,
48,
25,
49,
25,
50,
28,
51,
52,
53,
54,
30,
55,
31,
32,
33,
56,
31,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 11,
below 36,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 123923, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 83913, 10, -4 },
{ 97942, 10, -4 },
{ 94651, 10, -4 },
{ 66592, 10, -4 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 66592, 10, -4 },
{ 31951, 10, -4 },
{ 80622, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 6001, 10, -3 },
{ 118554, 10, -4 },
{ 6001, 10, -3 },
{ 135683, 10, -4 },
{ 137953, 10, -4 },
{ 129483, 10, -4 },
{ 117723, 10, -4 },
{ 123923, 10, -4 },
{ 130123, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ 375, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ -225, 10, -2 },
{ -325, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ 225, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 225, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ 275, 10, -2 },
{ -75, 10, -2 },
{ -175, 10, -2 },
{ 225, 10, -2 },
{ -175, 10, -2 },
{ -225, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -375, 10, -2 },
{ 137, 10, -2 },
{ 1725, 10, -3 },
{ 1725, 10, -3 },
{ 2751, 10, -4 },
{ 2751, 10, -4 },
{ 13326, 10, -4 },
{ 6423, 10, -4 },
{ 256, 10, -2 },
{ 13, 10, -2 },
{ -44, 10, -2 },
{ -44, 10, -2 },
{ 337, 10, -2 },
{ 94, 10, -2 },
{ -206, 10, -2 },
{ -206, 10, -2 },
{ -44, 10, -2 },
{ -287, 10, -2 },
{ 21674, 10, -4 },
{ 28577, 10, -4 },
{ -44, 10, -2 },
{ 194, 10, -2 },
{ -206, 10, -2 },
{ 22131, 10, -4 },
{ 306, 10, -2 },
{ 32869, 10, -4 },
{ 125, 10, -2 },
{ 63, 10, -2 },
{ 125, 10, -2 },
{ -12131, 10, -4 },
{ -144, 10, -2 },
{ -22869, 10, -4 },
{ -42869, 10, -4 },
{ -406, 10, -2 },
{ -32131, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
10,
10,
11,
11,
13,
14,
15,
16,
18,
18,
19,
20,
22,
23,
24,
27,
28,
30
},
aid2 {
8,
13,
14,
15,
16,
19,
20,
22,
23,
24,
27,
21,
21,
25,
25,
28,
30,
31,
31
}
}
}
}
}
},
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 { 604, 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 0
},
{
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 12
},
{
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 '00000371F07A38000400000000000000000000000000000000003060
C0000000000000015000001E02000000000D17E198463206830004008802215210008208002020
000888000E8C884D262284B11BC6382AE4C6118AA807B0D0F20EA0000100000040004000020000
008000000000000000'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 "2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[3-(4-isopropox
yphenyl)-3-phenyl-propyl]acetamide"
},
{
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 "2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[3-phenyl-3-(4-
propan-2-yloxyphenyl)propyl]acetamide"
},
{
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 "2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[
3-phenyl-3-(4-propan-2-yloxyphenyl)propyl]acetamide"
},
{
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 "2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[3-phenyl-3-(4-
propan-2-yloxyphenyl)propyl]acetamide"
},
{
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 "2-chloranyl-N-[(3,4-dimethoxyphenyl)methyl]-N-[3-phenyl-3-
(4-propan-2-yloxyphenyl)propyl]ethanamide"
},
{
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 "2-chloro-N-[3-(4-isopropoxyphenyl)-3-phenyl-propyl]-N-vera
tryl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H34ClNO4/c1-21(2)35-25-13-11-24(12-14-25)26(23
-8-6-5-7-9-23)16-17-31(29(32)19-30)20-22-10-15-27(33-3)28(18-22)34-4/h5-15,18,
21,26H,16-17,19-20H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PVPILTHRWJFZAS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 63, 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 "495.2176363"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H34ClNO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "496.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)OC1=CC=C(C=C1)C(CCN(CC2=CC(=C(C=C2)OC)OC)C(=O)CCl)C3=
CC=CC=C3"
},
{
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)OC1=CC=C(C=C1)C(CCN(CC2=CC(=C(C=C2)OC)OC)C(=O)CCl)C3=
CC=CC=C3"
},
{
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 { 48, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "495.2176363"
}
},
count {
heavy-atom 35,
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
}
}
}