PC-Compounds ::= {
{
id {
id cid 60188748
},
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
},
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,
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,
23,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29
},
aid2 {
10,
13,
46,
24,
29,
6,
8,
10,
17,
7,
13,
30,
8,
14,
31,
17,
32,
10,
11,
12,
33,
15,
34,
35,
16,
36,
37,
38,
39,
18,
19,
16,
40,
41,
42,
43,
20,
44,
21,
45,
22,
47,
22,
48,
23,
24,
25,
26,
27,
49,
28,
50,
28,
51,
52,
53,
54,
55
},
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,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 13,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 14,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 17,
bottom 7,
below 32,
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
},
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 },
{ 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 },
{ 51732, 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 {
{ 38559, 10, -4 },
{ 25148, 10, -4 },
{ -30583, 10, -4 },
{ 23559, 10, -4 },
{ 16488, 10, -4 },
{ 16488, 10, -4 },
{ 9417, 10, -4 },
{ 16488, 10, -4 },
{ 38559, 10, -4 },
{ 33559, 10, -4 },
{ 34492, 10, -4 },
{ 48504, 10, -4 },
{ 16488, 10, -4 },
{ -583, 10, -4 },
{ 41923, 10, -4 },
{ 50583, 10, -4 },
{ 16488, 10, -4 },
{ -5583, 10, -4 },
{ -5583, 10, -4 },
{ -15583, 10, -4 },
{ -15583, 10, -4 },
{ -20583, 10, -4 },
{ -30583, 10, -4 },
{ -35583, 10, -4 },
{ -35583, 10, -4 },
{ -45583, 10, -4 },
{ -45583, 10, -4 },
{ -50583, 10, -4 },
{ -35583, 10, -4 },
{ 22216, 10, -4 },
{ 7044, 10, -4 },
{ 22216, 10, -4 },
{ 41936, 10, -4 },
{ 29122, 10, -4 },
{ 30847, 10, -4 },
{ 5467, 10, -3 },
{ 48504, 10, -4 },
{ 14367, 10, -4 },
{ 10382, 10, -4 },
{ 37316, 10, -4 },
{ 45567, 10, -4 },
{ 53105, 10, -4 },
{ 5648, 10, -3 },
{ -2483, 10, -4 },
{ -2483, 10, -4 },
{ 25148, 10, -4 },
{ -18683, 10, -4 },
{ -18683, 10, -4 },
{ -32483, 10, -4 },
{ -48683, 10, -4 },
{ -48683, 10, -4 },
{ -56783, 10, -4 },
{ -30214, 10, -4 },
{ -38683, 10, -4 },
{ -40953, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
14,
14,
18,
19,
20,
21,
23,
23,
24,
25,
26,
27
},
aid2 {
13,
14,
17,
18,
19,
20,
21,
22,
22,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 615, 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 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 '00000371E07B30000000000000000000000000005801800000003060
00000000000000014000001E00000800000D2CE198063206830006009806215210000208002020
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,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4
-(2-methoxyphenyl)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,3R,4S)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-
[4-(2-methoxyphenyl)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,3R,4S)-1-(cyclopentanecarbonyl)-4
-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]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 "(2R,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[4
-(2-methoxyphenyl)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,3R,4S)-1-cyclopentylcarbonyl-4-(hydroxymethyl)-3-[4-(2
-methoxyphenyl)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,3R,4S)-1-(cyclopentanecarbonyl)-3-[4-(2-methoxyphenyl)
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/C24H26N2O3/c1-29-22-9-5-4-8-19(22)16-10-12-17(13-
11-16)23-20(14-25)26(21(23)15-27)24(28)18-6-2-3-7-18/h4-5,8-13,18,20-21,23,27H
,2-3,6-7,15H2,1H3/t20-,21+,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NRWBNYQVNMKRFZ-QZNHQXDQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "390.19434270"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H26N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "390.5"
},
{
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=C1C2=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=C1C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4C
CCC4)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 "390.19434270"
}
},
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
}
}
}