PC-Compounds ::= {
{
id {
id cid 59052424
},
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
},
element {
f,
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,
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,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
26,
15,
23,
31,
25,
32,
7,
10,
13,
12,
14,
15,
8,
11,
33,
9,
34,
35,
10,
36,
37,
38,
39,
12,
40,
41,
42,
43,
44,
45,
46,
16,
47,
48,
17,
18,
19,
20,
21,
49,
50,
51,
22,
52,
23,
53,
24,
54,
26,
27,
25,
25,
55,
28,
29,
56,
30,
57,
30,
58,
59,
60,
61,
62,
63,
64,
65
},
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,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 8,
bottom 11,
below 33,
parity any,
type tetrahedral
},
planar {
left 16,
ltop 14,
lbottom 18,
right 19,
rtop 52,
rbottom 22,
parity opposite,
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,
64,
65
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 81667, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 89757, 10, -4 },
{ 96448, 10, -4 },
{ 91448, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 74236, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 75422, 10, -4 },
{ 94773, 10, -4 },
{ 86657, 10, -4 },
{ 101464, 10, -4 },
{ 100597, 10, -4 },
{ 89533, 10, -4 },
{ 97112, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 70087, 10, -4 },
{ 69628, 10, -4 },
{ 78384, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 },
{ 57932, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ -12445, 10, -4 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 1567, 10, -4 },
{ -5864, 10, -4 },
{ -14524, 10, -4 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -19136, 10, -4 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 325, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ 425, 10, -2 },
{ -275, 10, -2 },
{ -475, 10, -2 },
{ -5877, 10, -4 },
{ 5212, 10, -4 },
{ 6937, 10, -4 },
{ -9508, 10, -4 },
{ -1257, 10, -4 },
{ -20421, 10, -4 },
{ -17046, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -14529, 10, -4 },
{ -23285, 10, -4 },
{ -23744, 10, -4 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ 7131, 10, -4 },
{ 94, 10, -2 },
{ 17869, 10, -4 },
{ 306, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ -306, 10, -2 },
{ 456, 10, -2 },
{ 294, 10, -2 },
{ 537, 10, -2 },
{ 456, 10, -2 },
{ -22131, 10, -4 },
{ -244, 10, -2 },
{ -32869, 10, -4 },
{ -52869, 10, -4 },
{ -506, 10, -2 },
{ -42131, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
17,
17,
20,
21,
22,
22,
23,
24,
26,
27,
28,
29
},
aid2 {
11,
20,
21,
23,
24,
26,
27,
25,
25,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 628, 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 5
},
{
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 9
},
{
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 '00000371F07B31000000000000000000000000000001600000003060
00000000000000014000001F00000000000C2CC1980E3206830004008802215210008208002420
000888010E8CC80D263284F51B84312A64C6118AA987BADC12CE20000100000040004000020000
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 "N-[(E)-3-(2-fluorophenyl)-2-methyl-allyl]-3,4-dimethoxy-N-
[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide"
},
{
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 "N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimetho
xy-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzamide"
},
{
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 "N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-eny
l]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide"
},
{
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 "N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimetho
xy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide"
},
{
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 "N-[(E)-3-(2-fluorophenyl)-2-methyl-prop-2-enyl]-3,4-dimeth
oxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide"
},
{
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 "N-[(E)-3-(2-fluorophenyl)-2-methyl-allyl]-3,4-dimethoxy-N-
[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H33FN2O3/c1-19(16-20-8-5-6-10-23(20)27)18-29(1
5-13-22-9-7-14-28(22)2)26(30)21-11-12-24(31-3)25(17-21)32-4/h5-6,8,10-12,16-17
,22H,7,9,13-15,18H2,1-4H3/b19-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SWNZCTGAAFTWJW-KNTRCKAVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "440.24752108"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H33FN2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "440.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=CC1=CC=CC=C1F)CN(CCC2CCCN2C)C(=O)C3=CC(=C(C=C3)OC)OC"
},
{
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(=C\C1=CC=CC=C1F)/CN(CCC2CCCN2C)C(=O)C3=CC(=C(C=C3)OC)OC"
},
{
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 { 42, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "440.24752108"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}