PC-Compounds ::= {
{
id {
id cid 60188049
},
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,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
10,
13,
48,
26,
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,
29,
51,
30,
52,
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,
single,
double,
double,
single,
single,
single,
single,
double,
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 14,
bottom 8,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 17,
bottom 7,
below 34,
parity counterclockwise,
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 },
{ 2229, 10, -3 },
{ 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 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 48271, 10, -4 },
{ 1919, 10, -3 },
{ 16921, 10, -4 },
{ 2539, 10, -3 }
},
y {
{ 48559, 10, -4 },
{ 35148, 10, -4 },
{ -40583, 10, -4 },
{ 33559, 10, -4 },
{ 26488, 10, -4 },
{ 26488, 10, -4 },
{ 19417, 10, -4 },
{ 26488, 10, -4 },
{ 48559, 10, -4 },
{ 43559, 10, -4 },
{ 44492, 10, -4 },
{ 58504, 10, -4 },
{ 26488, 10, -4 },
{ 9417, 10, -4 },
{ 51923, 10, -4 },
{ 60583, 10, -4 },
{ 26488, 10, -4 },
{ 4417, 10, -4 },
{ 4417, 10, -4 },
{ -5583, 10, -4 },
{ -5583, 10, -4 },
{ -10583, 10, -4 },
{ -20583, 10, -4 },
{ -30583, 10, -4 },
{ -40583, 10, -4 },
{ -45583, 10, -4 },
{ -45583, 10, -4 },
{ -55583, 10, -4 },
{ -55583, 10, -4 },
{ -60583, 10, -4 },
{ -45583, 10, -4 },
{ 32216, 10, -4 },
{ 17044, 10, -4 },
{ 32216, 10, -4 },
{ 42367, 10, -4 },
{ 39122, 10, -4 },
{ 40847, 10, -4 },
{ 6467, 10, -3 },
{ 58504, 10, -4 },
{ 24367, 10, -4 },
{ 20382, 10, -4 },
{ 47316, 10, -4 },
{ 55567, 10, -4 },
{ 63105, 10, -4 },
{ 6648, 10, -3 },
{ 7517, 10, -4 },
{ 7517, 10, -4 },
{ 35148, 10, -4 },
{ -8683, 10, -4 },
{ -8683, 10, -4 },
{ -42483, 10, -4 },
{ -58683, 10, -4 },
{ -58683, 10, -4 },
{ -66783, 10, -4 },
{ -40214, 10, -4 },
{ -48683, 10, -4 },
{ -50953, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
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
000888010E08880EB63284B11B84702024C61198A80FB8C8E00EC0000000000800008000000000
100000000000000000'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 "(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4
-[2-(2-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 "(2R,3S,4S)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-
[4-[2-(2-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 "(2R,3S,4S)-1-(cyclopentanecarbonyl)-4
-(hydroxymethyl)-3-[4-[2-(2-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 "(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4
-[2-(2-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 "(2R,3S,4S)-1-cyclopentylcarbonyl-4-(hydroxymethyl)-3-[4-[2
-(2-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 "(2R,3S,4S)-1-(cyclopentanecarbonyl)-3-[4-[2-(2-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/c1-31-24-9-5-4-6-19(24)13-10-18-11-14-
20(15-12-18)25-22(16-27)28(23(25)17-29)26(30)21-7-2-3-8-21/h4-6,9,11-12,14-15,
21-23,25,29H,2-3,7-8,17H2,1H3/t22-,23+,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CDKXIIKMUZVLEP-ARNLJNQMSA-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=C1C#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=C1C#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
}
}
}