PC-Compounds ::= {
{
id {
id cid 25162585
},
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
},
element {
o,
o,
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,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
10,
11,
8,
9,
11,
10,
12,
13,
6,
7,
10,
33,
8,
34,
35,
9,
36,
37,
38,
39,
40,
41,
14,
15,
42,
43,
17,
18,
16,
19,
21,
22,
23,
25,
20,
44,
24,
45,
26,
46,
27,
29,
30,
47,
31,
48,
28,
49,
27,
50,
51,
52,
53,
28,
54,
55,
56,
57,
58,
59,
32,
60,
32,
61,
62
},
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,
double,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 5135, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 4269, 10, -3 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 14631, 10, -4 },
{ 40611, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 14631, 10, -4 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ 175, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -275, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -425, 10, -2 },
{ 425, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ -325, 10, -2 },
{ 425, 10, -2 },
{ -175, 10, -2 },
{ -475, 10, -2 },
{ 475, 10, -2 },
{ -425, 10, -2 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 56, 10, -2 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ -3577, 10, -4 },
{ 3326, 10, -4 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -456, 10, -2 },
{ 306, 10, -2 },
{ 63, 10, -2 },
{ -294, 10, -2 },
{ 456, 10, -2 },
{ -175, 10, -2 },
{ -113, 10, -2 },
{ -175, 10, -2 },
{ -537, 10, -2 },
{ 537, 10, -2 },
{ -456, 10, -2 },
{ 42131, 10, -4 },
{ 506, 10, -2 },
{ 52869, 10, -4 },
{ 387, 10, -2 },
{ 144, 10, -2 },
{ 306, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
26,
30,
31
},
aid2 {
17,
18,
16,
19,
21,
22,
23,
20,
24,
26,
27,
30,
31,
28,
27,
28,
32,
32
}
}
}
}
}
},
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 { 621, 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 2
},
{
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 5
},
{
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 '00000371E07B30000000000000000000000000000000000000003C60
C1000000000000015000001E00000000000D08C1980432C0830000008802255250008200002502
000888010864C8082032C09591842108608600C8C9871C88808E80000040001000000000008000
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 "N-benzyl-1-(2-methylbenzoyl)-N-(m-tolyl)piperidine-4-carbo
xamide"
},
{
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 "N-(3-methylphenyl)-1-[(2-methylphenyl)-oxomethyl]-N-(pheny
lmethyl)-4-piperidinecarboxamide"
},
{
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 "N-benzyl-1-(2-methylbenzoyl)-N-(3-methylphen
yl)piperidine-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 "N-benzyl-1-(2-methylbenzoyl)-N-(3-methylphenyl)piperidine-
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 "N-(3-methylphenyl)-1-(2-methylphenyl)carbonyl-N-(phenylmet
hyl)piperidine-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 "N-benzyl-N-(m-tolyl)-1-o-toluoyl-isonipecotamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H30N2O2/c1-21-9-8-13-25(19-21)30(20-23-11-4-3-
5-12-23)27(31)24-15-17-29(18-16-24)28(32)26-14-7-6-10-22(26)2/h3-14,19,24H,15-
18,20H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "COSPAOLIFKMDGU-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 { 51, 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 "426.230728204"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H30N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "426.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=CC=C1)N(CC2=CC=CC=C2)C(=O)C3CCN(CC3)C(=O)C4=CC=CC=
C4C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=CC=C1)N(CC2=CC=CC=C2)C(=O)C3CCN(CC3)C(=O)C4=CC=CC=
C4C"
},
{
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 { 406, 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 "426.230728204"
}
},
count {
heavy-atom 32,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}