PC-Compounds ::= {
{
id {
id cid 3955
},
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
},
element {
cl,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
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,
14,
15,
15,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34
},
aid2 {
26,
6,
47,
17,
9,
10,
11,
17,
31,
32,
7,
8,
14,
9,
35,
36,
10,
37,
38,
39,
40,
41,
42,
12,
43,
44,
13,
45,
46,
15,
16,
17,
18,
19,
20,
22,
21,
23,
24,
48,
25,
49,
27,
50,
28,
51,
29,
52,
30,
53,
26,
54,
26,
55,
33,
56,
34,
57,
33,
58,
34,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
order {
single,
single,
single,
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,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 7866, 10, -3 },
{ 5366, 10, -3 },
{ 65, 10, -1 },
{ 5866, 10, -3 },
{ 69397, 10, -4 },
{ 5866, 10, -3 },
{ 5, 10, 0 },
{ 6732, 10, -3 },
{ 5, 10, 0 },
{ 6732, 10, -3 },
{ 5866, 10, -3 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 6366, 10, -3 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 6, 10, 0 },
{ 7366, 10, -3 },
{ 5866, 10, -3 },
{ 4134, 10, -3 },
{ 35, 10, -1 },
{ 5866, 10, -3 },
{ 35, 10, -1 },
{ 7866, 10, -3 },
{ 6366, 10, -3 },
{ 7366, 10, -3 },
{ 4134, 10, -3 },
{ 25, 10, -1 },
{ 5866, 10, -3 },
{ 25, 10, -1 },
{ 77057, 10, -4 },
{ 71134, 10, -4 },
{ 5, 10, 0 },
{ 2, 10, 0 },
{ 4788, 10, -3 },
{ 43894, 10, -4 },
{ 73426, 10, -4 },
{ 69441, 10, -4 },
{ 43894, 10, -4 },
{ 4788, 10, -3 },
{ 69441, 10, -4 },
{ 73426, 10, -4 },
{ 60781, 10, -4 },
{ 64766, 10, -4 },
{ 4788, 10, -3 },
{ 43894, 10, -4 },
{ 4746, 10, -3 },
{ 7676, 10, -3 },
{ 5246, 10, -3 },
{ 3597, 10, -3 },
{ 381, 10, -2 },
{ 6403, 10, -3 },
{ 381, 10, -2 },
{ 8486, 10, -3 },
{ 6056, 10, -3 },
{ 3597, 10, -3 },
{ 219, 10, -2 },
{ 6403, 10, -3 },
{ 219, 10, -2 },
{ 81043, 10, -4 },
{ 81807, 10, -4 },
{ 73072, 10, -4 },
{ 65028, 10, -4 },
{ 72211, 10, -4 },
{ 7724, 10, -3 },
{ 5, 10, 0 },
{ 138, 10, -2 }
},
y {
{ 5482, 10, -3 },
{ 2884, 10, -3 },
{ -1616, 10, -3 },
{ 179, 10, -4 },
{ -28241, 10, -4 },
{ 2018, 10, -3 },
{ 1518, 10, -3 },
{ 1518, 10, -3 },
{ 5179, 10, -4 },
{ 5179, 10, -4 },
{ -9821, 10, -4 },
{ -1482, 10, -3 },
{ -2482, 10, -3 },
{ 2884, 10, -3 },
{ -3482, 10, -3 },
{ -2482, 10, -3 },
{ -2482, 10, -3 },
{ 2884, 10, -3 },
{ 375, 10, -2 },
{ -3982, 10, -3 },
{ -1616, 10, -3 },
{ -3982, 10, -3 },
{ -33481, 10, -4 },
{ 375, 10, -2 },
{ 4616, 10, -3 },
{ 4616, 10, -3 },
{ -4982, 10, -3 },
{ -1616, 10, -3 },
{ -4982, 10, -3 },
{ -33481, 10, -4 },
{ -21813, 10, -4 },
{ -38088, 10, -4 },
{ -5482, 10, -3 },
{ -2482, 10, -3 },
{ 21006, 10, -4 },
{ 14103, 10, -4 },
{ 14103, 10, -4 },
{ 21006, 10, -4 },
{ 6256, 10, -4 },
{ -647, 10, -4 },
{ -647, 10, -4 },
{ 6256, 10, -4 },
{ -15647, 10, -4 },
{ -8744, 10, -4 },
{ -8994, 10, -4 },
{ -15897, 10, -4 },
{ 2884, 10, -3 },
{ 2347, 10, -3 },
{ 375, 10, -2 },
{ -3672, 10, -3 },
{ -10791, 10, -4 },
{ -3672, 10, -3 },
{ -3885, 10, -3 },
{ 375, 10, -2 },
{ 5153, 10, -3 },
{ -5292, 10, -3 },
{ -10791, 10, -4 },
{ -5292, 10, -3 },
{ -3885, 10, -3 },
{ -26562, 10, -4 },
{ -17828, 10, -4 },
{ -17063, 10, -4 },
{ -39165, 10, -4 },
{ -44194, 10, -4 },
{ -37011, 10, -4 },
{ -6102, 10, -3 },
{ -2482, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
15,
16,
16,
18,
19,
20,
21,
22,
23,
24,
25,
27,
28,
29,
30
},
aid2 {
18,
19,
20,
22,
21,
23,
24,
25,
27,
28,
29,
30,
26,
26,
33,
34,
33,
34
}
}
}
}
}
},
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 { 623, 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 3
},
{
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 7
},
{
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 '00000371F07B30000400000000000000000000000000000000003C60
C1000000000000015000001E02000800000E46C198243200830002008802215210000200002005
00088801080A8808263281971184700026C2018898079CC8E08F84000000000000000800000000
000000000000000000'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 "4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-N,N-dimethyl-
2,2-diphenyl-butanamide"
},
{
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 "4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-N,N-dimethy
l-2,2-diphenylbutanamide"
},
{
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 "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide"
},
{
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 "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethy
l-2,2-diphenylbutanamide"
},
{
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 "4-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-N,N-dimet
hyl-2,2-diphenyl-butanamide"
},
{
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 "4-[4-(4-chlorophenyl)-4-hydroxy-piperidino]-N,N-dimethyl-2
,2-diphenyl-butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25
-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34
H,17-22H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RDOIQAHITMMDAJ-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 { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "476.2230560"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H33ClN2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "477.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)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 "2021.10.14"
},
value sval "CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)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 "2021.10.14"
},
value fval { 438, 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 "476.2230560"
}
},
count {
heavy-atom 34,
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
}
}
}