PC-Compounds ::= {
{
id {
id cid 9891642
},
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 {
f,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
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,
26,
26,
27,
27,
28,
29,
30,
30,
31,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
29,
32,
6,
8,
10,
7,
9,
11,
32,
33,
34,
9,
12,
37,
8,
13,
38,
39,
40,
41,
42,
14,
15,
43,
16,
44,
45,
46,
47,
48,
49,
50,
51,
17,
18,
19,
20,
21,
22,
23,
52,
24,
53,
26,
54,
27,
55,
29,
56,
30,
57,
25,
58,
25,
59,
32,
28,
60,
28,
61,
62,
31,
31,
63,
64,
35,
65,
66,
36,
67,
68,
69,
70,
71,
72,
73,
74
},
order {
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,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 12,
bottom 9,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 8,
bottom 13,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 15,
bottom 14,
below 43,
parity counterclockwise,
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 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 6001, 10, -3 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 91742, 10, -4 },
{ 97942, 10, -4 },
{ 104142, 10, -4 },
{ 74422, 10, -4 },
{ 80622, 10, -4 },
{ 86822, 10, -4 }
},
y {
{ 325, 10, -2 },
{ -225, 10, -2 },
{ 25, 10, -2 },
{ 225, 10, -2 },
{ -375, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ -75, 10, -2 },
{ 325, 10, -2 },
{ 25, 10, -2 },
{ 225, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 375, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ 375, 10, -2 },
{ 525, 10, -2 },
{ 475, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ -525, 10, -2 },
{ -525, 10, -2 },
{ 13, 10, -2 },
{ 237, 10, -2 },
{ 1674, 10, -4 },
{ 8577, 10, -4 },
{ 23326, 10, -4 },
{ 16423, 10, -4 },
{ -106, 10, -2 },
{ 31423, 10, -4 },
{ 38326, 10, -4 },
{ 7869, 10, -4 },
{ -6, 10, -2 },
{ -2869, 10, -4 },
{ 17131, 10, -4 },
{ 256, 10, -2 },
{ 27869, 10, -4 },
{ -13, 10, -2 },
{ -256, 10, -2 },
{ -13, 10, -2 },
{ -256, 10, -2 },
{ 263, 10, -2 },
{ 506, 10, -2 },
{ -94, 10, -2 },
{ -337, 10, -2 },
{ -94, 10, -2 },
{ -337, 10, -2 },
{ -256, 10, -2 },
{ 587, 10, -2 },
{ 506, 10, -2 },
{ -43577, 10, -4 },
{ -36674, 10, -4 },
{ -36674, 10, -4 },
{ -43577, 10, -4 },
{ -525, 10, -2 },
{ -587, 10, -2 },
{ -525, 10, -2 },
{ -525, 10, -2 },
{ -587, 10, -2 },
{ -525, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
10,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
21,
22,
23,
24,
26,
27,
29,
30
},
aid2 {
12,
13,
3,
17,
18,
19,
20,
21,
22,
23,
24,
26,
27,
29,
30,
25,
25,
28,
28,
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 { 671, 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 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 '00000371F07B21000000000000000000000000000000000000003C60
C1000000000000015000001F00000000000C28C1980C3200830000008802215210008200002400
000888010804C80860328095119421086086008889871888C08E40000000000000008000000000
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,N-diethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5
-dimethyl-piperazin-1-yl]-phenyl-methyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-diethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5
-dimethyl-1-piperazinyl]-phenylmethyl]benzamide"
},
{
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,N-diethyl-4-[(S)-[(2S,5R<
/I>)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benza
mide"
},
{
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,N-diethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5
-dimethylpiperazin-1-yl]-phenylmethyl]benzamide"
},
{
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,N-diethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5
-dimethyl-piperazin-1-yl]-phenyl-methyl]benzamide"
},
{
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,N-diethyl-4-[(S)-[(2S,5R)-4-(3-fluorobenzyl)-2,5-dimethy
l-piperazino]-phenyl-methyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C31H38FN3O/c1-5-33(6-2)31(36)28-17-15-27(16-18-28
)30(26-12-8-7-9-13-26)35-21-23(3)34(20-24(35)4)22-25-11-10-14-29(32)19-25/h7-1
9,23-24,30H,5-6,20-22H2,1-4H3/t23-,24+,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KEXJLZMJVOTFOY-QEGDFHJFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 59, 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 "487.29989101"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H38FN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "487.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)C(=O)C1=CC=C(C=C1)C(C2=CC=CC=C2)N3CC(N(CC3C)CC4=CC(
=CC=C4)F)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC=CC=C2)N3C[C@H](N(C[C@
@H]3C)CC4=CC(=CC=C4)F)C"
},
{
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 { 268, 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 "487.29989101"
}
},
count {
heavy-atom 36,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}