PC-Compounds ::= {
{
id {
id cid 60159672
},
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
},
element {
cl,
f,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24
},
aid2 {
17,
23,
7,
11,
13,
10,
12,
13,
14,
22,
8,
10,
25,
9,
26,
27,
11,
28,
29,
30,
31,
32,
33,
14,
34,
35,
15,
16,
17,
18,
19,
36,
20,
21,
37,
24,
38,
23,
39,
23,
40,
24,
41,
42
},
order {
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,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 8,
bottom 10,
below 25,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 28185, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 36275, 10, -4 },
{ 26494, 10, -4 },
{ 45981, 10, -4 },
{ 21494, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 36996, 10, -4 },
{ 42475, 10, -4 },
{ 36923, 10, -4 },
{ 2841, 10, -3 },
{ 2083, 10, -3 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 16478, 10, -4 },
{ 17345, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 71962, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 71962, 10, -4 },
{ 85991, 10, -4 }
},
y {
{ -6012, 10, -4 },
{ -36012, 10, -4 },
{ 1992, 10, -3 },
{ 8988, 10, -4 },
{ 8988, 10, -4 },
{ 18988, 10, -4 },
{ 23988, 10, -4 },
{ 33933, 10, -4 },
{ 36012, 10, -4 },
{ 18988, 10, -4 },
{ 27352, 10, -4 },
{ 3988, 10, -4 },
{ 3988, 10, -4 },
{ 8988, 10, -4 },
{ -6012, 10, -4 },
{ 3988, 10, -4 },
{ -11012, 10, -4 },
{ -11012, 10, -4 },
{ 8988, 10, -4 },
{ -21012, 10, -4 },
{ -21012, 10, -4 },
{ 23988, 10, -4 },
{ -26012, 10, -4 },
{ 18988, 10, -4 },
{ 17796, 10, -4 },
{ 33933, 10, -4 },
{ 40099, 10, -4 },
{ 41909, 10, -4 },
{ 38534, 10, -4 },
{ 17911, 10, -4 },
{ 24814, 10, -4 },
{ 30996, 10, -4 },
{ 22744, 10, -4 },
{ -762, 10, -4 },
{ -762, 10, -4 },
{ -2212, 10, -4 },
{ -7912, 10, -4 },
{ 5888, 10, -4 },
{ -24112, 10, -4 },
{ -24112, 10, -4 },
{ 30188, 10, -4 },
{ 22088, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
14,
15,
15,
16,
17,
18,
19,
20,
21,
22
},
aid2 {
14,
22,
10,
16,
17,
18,
19,
20,
21,
24,
23,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 426, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 5
},
{
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 '00000371E07B31000400000000000000000000000001200000003C40
0000000000000001C000001F02000000000C1EE19E2E3C8093081400A803357754008280203507
2008D8213866D80A60F2C19791972108648600D8CD879898028E00000000000100000000000000
020000000000000000'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 "2-chloro-4-fluoro-N-(2-pyridylmethyl)-N-(tetrahydrofuran-2
-ylmethyl)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 "2-chloro-4-fluoro-N-(2-oxolanylmethyl)-N-(2-pyridinylmethy
l)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 "2-chloro-4-fluoro-N-(oxolan-2-ylmethyl)-N-(p
yridin-2-ylmethyl)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 "2-chloro-4-fluoro-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmet
hyl)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 "2-chloranyl-4-fluoranyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2
-ylmethyl)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 "2-chloro-4-fluoro-N-(2-pyridylmethyl)-N-(tetrahydrofurfury
l)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/C18H18ClFN2O2/c19-17-10-13(20)6-7-16(17)18(23)22(
12-15-5-3-9-24-15)11-14-4-1-2-8-21-14/h1-2,4,6-8,10,15H,3,5,9,11-12H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NUUOFLNXQRFFFS-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 { 3, 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 "348.1040837"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H18ClFN2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(OC1)CN(CC2=CC=CC=N2)C(=O)C3=C(C=C(C=C3)F)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(OC1)CN(CC2=CC=CC=N2)C(=O)C3=C(C=C(C=C3)F)Cl"
},
{
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 { 424, 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 "348.1040837"
}
},
count {
heavy-atom 24,
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
}
}
}