PC-Compounds ::= {
{
id {
id cid 69755277
},
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
},
element {
f,
o,
o,
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,
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,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
23,
15,
27,
30,
28,
31,
29,
32,
8,
10,
12,
9,
11,
15,
11,
13,
33,
10,
14,
34,
35,
36,
37,
38,
16,
39,
40,
41,
42,
43,
44,
45,
46,
17,
18,
19,
20,
47,
21,
48,
22,
49,
24,
50,
23,
51,
23,
52,
25,
26,
28,
53,
27,
54,
29,
29,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
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,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 11,
bottom 13,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 14,
bottom 10,
below 34,
parity counterclockwise,
type tetrahedral
},
planar {
left 17,
ltop 15,
lbottom 47,
right 20,
rtop 24,
rbottom 50,
parity any,
type planar
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 68671, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 57932, 10, -4 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 68862, 10, -4 },
{ 66592, 10, -4 },
{ 75062, 10, -4 },
{ 104142, 10, -4 },
{ 97942, 10, -4 },
{ 91742, 10, -4 },
{ 91742, 10, -4 },
{ 97942, 10, -4 },
{ 104142, 10, -4 }
},
y {
{ 55, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, 0 },
{ -2, 10, 0 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 4, 10, 0 },
{ -1, 10, 0 },
{ 35, 10, -1 },
{ 5, 10, 0 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 5, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -55, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, 0 },
{ 262, 10, -2 },
{ 38, 10, -2 },
{ 25826, 10, -4 },
{ 18923, 10, -4 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ 19631, 10, -4 },
{ 281, 10, -2 },
{ 30369, 10, -4 },
{ 10369, 10, -4 },
{ 19, 10, -2 },
{ -369, 10, -4 },
{ -69, 10, -2 },
{ 288, 10, -2 },
{ 531, 10, -2 },
{ -231, 10, -2 },
{ 369, 10, -2 },
{ 612, 10, -2 },
{ -138, 10, -2 },
{ -381, 10, -2 },
{ -49631, 10, -4 },
{ -581, 10, -2 },
{ -60369, 10, -4 },
{ -1, 10, 0 },
{ -38, 10, -2 },
{ -1, 10, 0 },
{ -5, 10, 0 },
{ -562, 10, -2 },
{ -5, 10, 0 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
16,
16,
17,
18,
19,
21,
22,
24,
24,
25,
26,
27,
28
},
aid2 {
13,
14,
18,
19,
20,
21,
22,
23,
23,
25,
26,
28,
27,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 611, 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 "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07B39000000000000000000000000000000000000003C60
80000000000000014000001F00000000000C2CC1980E3206830004008802215210008208002020
000888000E8CC80D672284B11B94302A65C6158AA98790E01C0E20000108000040004000021000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-piperaz
in-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-1-piper
azinyl]-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-di
methylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazi
n-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-piperaz
in-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(2S,5R)-4-(4-fluorobenzyl)-2,5-dimethyl-piperazino]-3-(
3,4,5-trimethoxyphenyl)prop-2-en-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H31FN2O4/c1-17-15-28(18(2)14-27(17)16-19-6-9-2
1(26)10-7-19)24(29)11-8-20-12-22(30-3)25(32-5)23(13-20)31-4/h6-13,17-18H,14-16
H2,1-5H3/t17-,18+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OOWARBDZHYGVQQ-MSOLQXFVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.22678564"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H31FN2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(C(CN1C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)C)CC3=CC=C(C=C3
)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1CN([C@@H](CN1C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)C)CC3=
CC=C(C=C3)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 512, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.22678564"
}
},
count {
heavy-atom 32,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}