PC-Compounds ::= {
{
id {
id cid 60189418
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
10,
13,
48,
28,
31,
6,
8,
10,
17,
7,
13,
32,
8,
14,
33,
17,
34,
10,
11,
12,
35,
15,
36,
37,
16,
38,
39,
40,
41,
18,
19,
16,
42,
43,
44,
45,
20,
46,
21,
47,
22,
49,
22,
50,
23,
24,
25,
26,
27,
28,
51,
29,
52,
30,
30,
53,
54,
55,
56,
57
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
triple,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 7,
bottom 17,
below 34,
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,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 39611, 10, -4 },
{ 262, 10, -2 },
{ 30951, 10, -4 },
{ 48271, 10, -4 },
{ 75342, 10, -4 },
{ 412, 10, -2 },
{ 48271, 10, -4 },
{ 55342, 10, -4 },
{ 56931, 10, -4 },
{ 48271, 10, -4 },
{ 66067, 10, -4 },
{ 57977, 10, -4 },
{ 312, 10, -2 },
{ 48271, 10, -4 },
{ 72758, 10, -4 },
{ 67758, 10, -4 },
{ 65342, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 48271, 10, -4 },
{ 48271, 10, -4 },
{ 48271, 10, -4 },
{ 48271, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 48271, 10, -4 },
{ 30951, 10, -4 },
{ 38827, 10, -4 },
{ 53999, 10, -4 },
{ 57715, 10, -4 },
{ 57256, 10, -4 },
{ 62967, 10, -4 },
{ 71083, 10, -4 },
{ 57328, 10, -4 },
{ 51777, 10, -4 },
{ 25374, 10, -4 },
{ 32277, 10, -4 },
{ 76907, 10, -4 },
{ 77774, 10, -4 },
{ 73422, 10, -4 },
{ 65842, 10, -4 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 2, 10, 0 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 62301, 10, -4 },
{ 48271, 10, -4 },
{ 24751, 10, -4 },
{ 30951, 10, -4 },
{ 37151, 10, -4 }
},
y {
{ 53559, 10, -4 },
{ 40148, 10, -4 },
{ -55583, 10, -4 },
{ 38559, 10, -4 },
{ 31488, 10, -4 },
{ 31488, 10, -4 },
{ 24417, 10, -4 },
{ 31488, 10, -4 },
{ 53559, 10, -4 },
{ 48559, 10, -4 },
{ 49492, 10, -4 },
{ 63504, 10, -4 },
{ 31488, 10, -4 },
{ 14417, 10, -4 },
{ 56923, 10, -4 },
{ 65583, 10, -4 },
{ 31488, 10, -4 },
{ 9417, 10, -4 },
{ 9417, 10, -4 },
{ -583, 10, -4 },
{ -583, 10, -4 },
{ -5583, 10, -4 },
{ -15583, 10, -4 },
{ -25583, 10, -4 },
{ -35583, 10, -4 },
{ -40583, 10, -4 },
{ -40583, 10, -4 },
{ -50583, 10, -4 },
{ -50583, 10, -4 },
{ -55583, 10, -4 },
{ -65583, 10, -4 },
{ 37216, 10, -4 },
{ 22044, 10, -4 },
{ 37216, 10, -4 },
{ 47367, 10, -4 },
{ 44122, 10, -4 },
{ 45847, 10, -4 },
{ 6967, 10, -3 },
{ 63504, 10, -4 },
{ 29367, 10, -4 },
{ 25382, 10, -4 },
{ 52316, 10, -4 },
{ 60567, 10, -4 },
{ 68105, 10, -4 },
{ 7148, 10, -3 },
{ 12517, 10, -4 },
{ 12517, 10, -4 },
{ 40148, 10, -4 },
{ -3683, 10, -4 },
{ -3683, 10, -4 },
{ -37483, 10, -4 },
{ -37483, 10, -4 },
{ -53683, 10, -4 },
{ -61783, 10, -4 },
{ -65583, 10, -4 },
{ -71783, 10, -4 },
{ -65583, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
14,
14,
18,
19,
20,
21,
25,
25,
26,
27,
28,
29
},
aid2 {
13,
14,
17,
18,
19,
20,
21,
22,
22,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 744, 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 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 6
},
{
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 '00000371E07B30000000000000000000000000005801800000003060
00000000000000014000001E00000800000D2CE19806320683000600D816215210080208002020
000888010E08880EB63284B11B84702024C61198A80FB8C8F00EC0000100000000008000020000
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,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4
-[2-(3-methoxyphenyl)ethynyl]phenyl]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,3R,4S)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-
[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-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,3R,4S)-1-(cyclopentanecarbonyl)-4
-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitr
ile"
},
{
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,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4
-[2-(3-methoxyphenyl)ethynyl]phenyl]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,3R,4S)-1-cyclopentylcarbonyl-4-(hydroxymethyl)-3-[4-[2
-(3-methoxyphenyl)ethynyl]phenyl]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,3R,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(3-methoxyphen
yl)ethynyl]phenyl]-4-methylol-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/C26H26N2O3/c1-31-22-8-4-5-19(15-22)10-9-18-11-13-
20(14-12-18)25-23(16-27)28(24(25)17-29)26(30)21-6-2-3-7-21/h4-5,8,11-15,21,23-
25,29H,2-3,6-7,17H2,1H3/t23-,24-,25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NZRLAZMLSBIGNN-UBFVSLLYSA-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 "414.19434270"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H26N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "414.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)C3C(N(C3C#N)C(=O)C4CCCC4)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(
=O)C4CCCC4)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 { 736, 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 "414.19434270"
}
},
count {
heavy-atom 31,
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
}
}
}