PC-Compounds ::= {
{
id {
id cid 133866
},
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
},
element {
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,
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,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28
},
aid2 {
13,
6,
8,
10,
5,
12,
13,
5,
6,
9,
29,
7,
30,
31,
32,
8,
33,
34,
35,
36,
14,
37,
38,
11,
39,
40,
16,
41,
42,
17,
18,
15,
19,
43,
20,
44,
45,
23,
24,
21,
46,
22,
47,
48,
49,
50,
51,
52,
25,
53,
25,
54,
26,
55,
27,
56,
57,
28,
58,
28,
59,
60
},
order {
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,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 9,
bottom 6,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 4,
bottom 7,
below 30,
parity clockwise,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 2866, 10, -3 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 2, 10, 0 },
{ 14631, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 }
},
y {
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 125, 10, -2 },
{ 425, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 175, 10, -2 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 425, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ 187, 10, -2 },
{ 206, 10, -2 },
{ 3577, 10, -4 },
{ -3326, 10, -4 },
{ 11423, 10, -4 },
{ 18326, 10, -4 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ 63, 10, -2 },
{ 41423, 10, -4 },
{ 48326, 10, -4 },
{ 213, 10, -2 },
{ 456, 10, -2 },
{ 237, 10, -2 },
{ 144, 10, -2 },
{ 52869, 10, -4 },
{ 506, 10, -2 },
{ 42131, 10, -4 },
{ 294, 10, -2 },
{ 537, 10, -2 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ 456, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ -537, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
12,
12,
16,
16,
17,
18,
21,
22,
23,
24,
26,
27
},
aid2 {
9,
3,
17,
18,
23,
24,
21,
22,
25,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 479, 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 8
},
{
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 '00000371F07B20000000000000000000000000000000000000003C60
80000000000000014000001E00000000000D28C1980432C0830000008802255250008200002102
00088801086488082022C0D191842008608600C8C8071080800E00000000000000000000000000
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 "N-[(3S,4R)-3-allyl-1-(2-phenylethyl)-4-piperidyl]-N-phenyl
-propanamide"
},
{
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-phenyl-N-[(3S,4R)-1-(2-phenylethyl)-3-prop-2-enyl-4-pipe
ridinyl]propanamide"
},
{
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-phenyl-N-[(3S,4R)-1-(2-pheny
lethyl)-3-prop-2-enylpiperidin-4-yl]propanamide"
},
{
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-phenyl-N-[(3S,4R)-1-(2-phenylethyl)-3-prop-2-enylpiperid
in-4-yl]propanamide"
},
{
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-phenyl-N-[(3S,4R)-1-(2-phenylethyl)-3-prop-2-enyl-piperi
din-4-yl]propanamide"
},
{
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-[(3S,4R)-3-allyl-1-phenethyl-4-piperidyl]-N-phenyl-propi
onamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H32N2O/c1-3-11-22-20-26(18-16-21-12-7-5-8-13-2
1)19-17-24(22)27(25(28)4-2)23-14-9-6-10-15-23/h3,5-10,12-15,22,24H,1,4,11,16-2
0H2,2H3/t22-,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BZXKQFFMDLTPJL-LADGPHEKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "376.251463648"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H32N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "376.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)N(C1CCN(CC1CC=C)CCC2=CC=CC=C2)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 "CCC(=O)N([C@@H]1CCN(C[C@@H]1CC=C)CCC2=CC=CC=C2)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 { 236, 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 "376.251463648"
}
},
count {
heavy-atom 28,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}