PC-Compounds ::= {
{
id {
id cid 54650368
},
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
},
element {
f,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29
},
aid2 {
27,
11,
37,
12,
8,
9,
12,
13,
21,
26,
8,
9,
10,
30,
11,
31,
13,
32,
14,
15,
33,
34,
16,
17,
35,
18,
36,
20,
21,
19,
38,
19,
39,
22,
23,
40,
41,
24,
25,
26,
42,
27,
43,
28,
44,
45,
29,
29,
46,
47
},
order {
single,
single,
single,
double,
single,
single,
single,
triple,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 11,
bottom 7,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 7,
bottom 13,
below 32,
parity clockwise,
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
},
conformers {
{
x {
{ 30951, 10, -4 },
{ 262, 10, -2 },
{ 39611, 10, -4 },
{ 48271, 10, -4 },
{ 75342, 10, -4 },
{ 65592, 10, -4 },
{ 48271, 10, -4 },
{ 412, 10, -2 },
{ 55342, 10, -4 },
{ 48271, 10, -4 },
{ 312, 10, -2 },
{ 48271, 10, -4 },
{ 65342, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 56931, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 48271, 10, -4 },
{ 65592, 10, -4 },
{ 56931, 10, -4 },
{ 48271, 10, -4 },
{ 74252, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 74252, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 48271, 10, -4 },
{ 53999, 10, -4 },
{ 38827, 10, -4 },
{ 57715, 10, -4 },
{ 25374, 10, -4 },
{ 32277, 10, -4 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 2, 10, 0 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 65592, 10, -4 },
{ 51562, 10, -4 },
{ 79621, 10, -4 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 79621, 10, -4 },
{ 62301, 10, -4 },
{ 48271, 10, -4 }
},
y {
{ -52071, 10, -4 },
{ 2366, 10, -3 },
{ 37071, 10, -4 },
{ 22071, 10, -4 },
{ 15, 10, -1 },
{ 52071, 10, -4 },
{ 7929, 10, -4 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ -2071, 10, -4 },
{ 15, 10, -1 },
{ 32071, 10, -4 },
{ 15, 10, -1 },
{ -7071, 10, -4 },
{ -7071, 10, -4 },
{ 37071, 10, -4 },
{ -17071, 10, -4 },
{ -17071, 10, -4 },
{ -22071, 10, -4 },
{ 32071, 10, -4 },
{ 47071, 10, -4 },
{ -32071, 10, -4 },
{ 37071, 10, -4 },
{ -37071, 10, -4 },
{ -37071, 10, -4 },
{ 47071, 10, -4 },
{ -47071, 10, -4 },
{ -47071, 10, -4 },
{ -52071, 10, -4 },
{ 5556, 10, -4 },
{ 20728, 10, -4 },
{ 20728, 10, -4 },
{ 1288, 10, -3 },
{ 8894, 10, -4 },
{ -3971, 10, -4 },
{ -3971, 10, -4 },
{ 2366, 10, -3 },
{ -20171, 10, -4 },
{ -20171, 10, -4 },
{ 25871, 10, -4 },
{ 50171, 10, -4 },
{ 33971, 10, -4 },
{ -33971, 10, -4 },
{ -33971, 10, -4 },
{ 50171, 10, -4 },
{ -50171, 10, -4 },
{ -58271, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
9,
10,
10,
14,
15,
16,
16,
17,
18,
20,
22,
22,
23,
24,
25,
27,
28
},
aid2 {
21,
26,
10,
11,
13,
14,
15,
17,
18,
20,
21,
19,
19,
23,
24,
25,
26,
27,
28,
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 { 627, 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 1
},
{
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 4
},
{
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 '00000371E07B31000000000000000000000000005800000000003C60
8000000000000001D000001F00000800000D28E19A0E3C8093081200B806317754008280203502
2008D8213864D80AB0FAC0D591846188648600D8C9CFB8C1E00EC0000000000000008000000000
000000000000000000'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 "(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-
1-(pyridine-3-carbonyl)azetidine-2-carbonitrile"
},
{
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 "(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-
1-[oxo(3-pyridinyl)methyl]-2-azetidinecarbonitrile"
},
{
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 "(2S,3S,4R)-3-[4-(3-fluorophenyl)pheny
l]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile"
},
{
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 "(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-
1-(pyridine-3-carbonyl)azetidine-2-carbonitrile"
},
{
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 "(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-
1-pyridin-3-ylcarbonyl-azetidine-2-carbonitrile"
},
{
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 "(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-methylol-1-nicot
inoyl-azetidine-2-carbonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H18FN3O2/c24-19-5-1-3-17(11-19)15-6-8-16(9-7-1
5)22-20(12-25)27(21(22)14-28)23(29)18-4-2-10-26-13-18/h1-11,13,20-22,28H,14H2/
t20-,21+,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SBKQYWOTNLCGOO-FSSWDIPSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "387.13830499"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H18FN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC(=C1)F)C2=CC=C(C=C2)C3C(N(C3C#N)C(=O)C4=CN=CC=C4)
CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC(=C1)F)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(
=O)C4=CN=CC=C4)CO"
},
{
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 { 772, 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 "387.13830499"
}
},
count {
heavy-atom 29,
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
}
}
}