PC-Compounds ::= {
{
id {
id cid 60428105
},
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
},
element {
f,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
15,
11,
19,
25,
20,
26,
21,
27,
7,
11,
14,
10,
12,
28,
9,
11,
29,
30,
13,
31,
32,
15,
16,
33,
34,
35,
17,
18,
36,
37,
38,
22,
23,
39,
20,
40,
19,
41,
21,
21,
24,
42,
24,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 10,
bottom 12,
below 28,
parity any,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 5135, 10, -3 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 4269, 10, -3 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 }
},
y {
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -325, 10, -2 },
{ -125, 10, -2 },
{ -325, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ -475, 10, -2 },
{ -425, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 475, 10, -2 },
{ -244, 10, -2 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ -37869, 10, -4 },
{ -356, 10, -2 },
{ -27131, 10, -4 },
{ -7131, 10, -4 },
{ -94, 10, -2 },
{ -17869, 10, -4 },
{ -456, 10, -2 },
{ 144, 10, -2 },
{ 144, 10, -2 },
{ -294, 10, -2 },
{ -537, 10, -2 },
{ -456, 10, -2 },
{ 22131, 10, -4 },
{ 244, 10, -2 },
{ 32869, 10, -4 },
{ 32869, 10, -4 },
{ 244, 10, -2 },
{ 22131, 10, -4 },
{ 42131, 10, -4 },
{ 506, 10, -2 },
{ 52869, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
10,
10,
13,
13,
15,
16,
17,
18,
19,
20,
22,
23
},
aid2 {
12,
15,
16,
17,
18,
22,
23,
20,
19,
21,
21,
24,
24
}
}
}
}
}
},
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 { 45, 10, 1 }
},
{
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 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 "2021.05.07"
},
value binary '00000371E07A39000000000000000000000000000000000000003060
00000000000000014000001F00000000000C2CC1980E3206830004008802215210008208002020
000888010E8C880D273284B11B84302A65C6158AA80798E8BC8E20000108000040004000021000
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-[1-(2-fluorophenyl)ethyl]-N-methyl-3-(3,4,5-trimethoxyph
enyl)propanamide"
},
{
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-[1-(2-fluorophenyl)ethyl]-N-methyl-3-(3,4,5-trimethoxyph
enyl)propanamide"
},
{
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-[1-(2-fluorophenyl)ethyl]-N-methyl-3-(3,4,
5-trimethoxyphenyl)propanamide"
},
{
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-[1-(2-fluorophenyl)ethyl]-N-methyl-3-(3,4,5-trimethoxyph
enyl)propanamide"
},
{
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-[1-(2-fluorophenyl)ethyl]-N-methyl-3-(3,4,5-trimethoxyph
enyl)propanamide"
},
{
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-[1-(2-fluorophenyl)ethyl]-N-methyl-3-(3,4,5-trimethoxyph
enyl)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H26FNO4/c1-14(16-8-6-7-9-17(16)22)23(2)20(24)1
1-10-15-12-18(25-3)21(27-5)19(13-15)26-4/h6-9,12-14H,10-11H2,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CNHRERRUXFKMNC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "375.18458647"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H26FNO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "375.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=CC=CC=C1F)N(C)C(=O)CCC2=CC(=C(C(=C2)OC)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 "CC(C1=CC=CC=C1F)N(C)C(=O)CCC2=CC(=C(C(=C2)OC)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 { 48, 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 "375.18458647"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}