PC-Compounds ::= {
{
id {
id cid 60191740
},
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,
58,
59,
60
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
11,
51,
10,
27,
32,
6,
8,
10,
18,
7,
11,
33,
8,
12,
34,
18,
35,
10,
13,
14,
36,
37,
38,
19,
20,
15,
39,
40,
16,
41,
42,
17,
43,
44,
17,
45,
46,
47,
48,
21,
49,
22,
50,
23,
52,
23,
53,
24,
25,
26,
27,
28,
29,
30,
54,
31,
55,
31,
56,
57,
58,
59,
60
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 11,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 8,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 7,
bottom 18,
below 35,
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,
58,
59,
60
},
conformers {
{
x {
{ 262, 10, -2 },
{ 39611, 10, -4 },
{ 30951, 10, -4 },
{ 48271, 10, -4 },
{ 75342, 10, -4 },
{ 412, 10, -2 },
{ 48271, 10, -4 },
{ 55342, 10, -4 },
{ 56931, 10, -4 },
{ 48271, 10, -4 },
{ 312, 10, -2 },
{ 48271, 10, -4 },
{ 65592, 10, -4 },
{ 56931, 10, -4 },
{ 74252, 10, -4 },
{ 65592, 10, -4 },
{ 74252, 10, -4 },
{ 65342, 10, -4 },
{ 56931, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 39611, 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 },
{ 51562, 10, -4 },
{ 25374, 10, -4 },
{ 32277, 10, -4 },
{ 61606, 10, -4 },
{ 69577, 10, -4 },
{ 54811, 10, -4 },
{ 50826, 10, -4 },
{ 76372, 10, -4 },
{ 80358, 10, -4 },
{ 69577, 10, -4 },
{ 61606, 10, -4 },
{ 80358, 10, -4 },
{ 76372, 10, -4 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 2, 10, 0 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 48271, 10, -4 },
{ 1919, 10, -3 },
{ 16921, 10, -4 },
{ 2539, 10, -3 }
},
y {
{ 3366, 10, -3 },
{ 47071, 10, -4 },
{ -42071, 10, -4 },
{ 32071, 10, -4 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 17929, 10, -4 },
{ 25, 10, -1 },
{ 47071, 10, -4 },
{ 42071, 10, -4 },
{ 25, 10, -1 },
{ 7929, 10, -4 },
{ 42071, 10, -4 },
{ 57071, 10, -4 },
{ 47071, 10, -4 },
{ 62071, 10, -4 },
{ 57071, 10, -4 },
{ 25, 10, -1 },
{ 2929, 10, -4 },
{ 2929, 10, -4 },
{ -7071, 10, -4 },
{ -7071, 10, -4 },
{ -12071, 10, -4 },
{ -22071, 10, -4 },
{ -32071, 10, -4 },
{ -42071, 10, -4 },
{ -47071, 10, -4 },
{ -47071, 10, -4 },
{ -57071, 10, -4 },
{ -57071, 10, -4 },
{ -62071, 10, -4 },
{ -47071, 10, -4 },
{ 30728, 10, -4 },
{ 15556, 10, -4 },
{ 30728, 10, -4 },
{ 50171, 10, -4 },
{ 2288, 10, -3 },
{ 18894, 10, -4 },
{ 37322, 10, -4 },
{ 37322, 10, -4 },
{ 62897, 10, -4 },
{ 55994, 10, -4 },
{ 41245, 10, -4 },
{ 48148, 10, -4 },
{ 6682, 10, -3 },
{ 6682, 10, -3 },
{ 55994, 10, -4 },
{ 62897, 10, -4 },
{ 6029, 10, -4 },
{ 6029, 10, -4 },
{ 3366, 10, -3 },
{ -10171, 10, -4 },
{ -10171, 10, -4 },
{ -43971, 10, -4 },
{ -60171, 10, -4 },
{ -60171, 10, -4 },
{ -68271, 10, -4 },
{ -41702, 10, -4 },
{ -50171, 10, -4 },
{ -5244, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
12,
12,
19,
20,
21,
22,
26,
26,
27,
28,
29,
30
},
aid2 {
11,
12,
18,
19,
20,
21,
22,
23,
23,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 76, 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 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 '00000371E07B30000000000000000000000000005800000000003060
C0000000000000014000001E00000800000D2CE19806320683000600D816215210080208002020
000888010E08880EB63284B11B84702024C61198A80FB8C8E08EC0000000000800008000000000
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 "(2S,3S,4S)-1-(cyclohexanecarbonyl)-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 "(2S,3S,4S)-1-[cyclohexyl(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 "(2S,3S,4S)-1-(cyclohexanecarbonyl)-4-
(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitri
le"
},
{
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,4S)-1-(cyclohexanecarbonyl)-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 "(2S,3S,4S)-1-cyclohexylcarbonyl-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 "(2S,3S,4S)-1-(cyclohexanecarbonyl)-3-[4-[2-(2-methoxypheny
l)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/C27H28N2O3/c1-32-25-10-6-5-7-20(25)14-11-19-12-15
-21(16-13-19)26-23(17-28)29(24(26)18-30)27(31)22-8-3-2-4-9-22/h5-7,10,12-13,15
-16,22-24,26,30H,2-4,8-9,18H2,1H3/t23-,24-,26+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KQRWKULMHJBAKK-MZKUHISZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "428.20999276"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H28N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.5"
},
{
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)C4CCCCC4)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)C4CCCCC4)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 "428.20999276"
}
},
count {
heavy-atom 32,
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
}
}
}