PC-Compounds ::= {
{
id {
id cid 60189630
},
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
},
element {
o,
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,
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
11,
49,
19,
20,
10,
29,
32,
8,
9,
10,
16,
8,
9,
13,
33,
11,
34,
16,
35,
12,
36,
37,
14,
15,
38,
17,
18,
19,
39,
40,
20,
41,
42,
21,
43,
22,
44,
45,
46,
47,
48,
23,
50,
23,
51,
24,
25,
26,
27,
28,
29,
52,
30,
53,
31,
31,
54,
55,
56,
57,
58
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
triple,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 13,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 11,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 16,
bottom 7,
below 35,
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,
58
},
conformers {
{
x {
{ 262, 10, -2 },
{ 74252, 10, -4 },
{ 39611, 10, -4 },
{ 30951, 10, -4 },
{ 48271, 10, -4 },
{ 75342, 10, -4 },
{ 48271, 10, -4 },
{ 412, 10, -2 },
{ 55342, 10, -4 },
{ 48271, 10, -4 },
{ 312, 10, -2 },
{ 56931, 10, -4 },
{ 48271, 10, -4 },
{ 56931, 10, -4 },
{ 65592, 10, -4 },
{ 65342, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 65592, 10, -4 },
{ 74252, 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 },
{ 53999, 10, -4 },
{ 38827, 10, -4 },
{ 57715, 10, -4 },
{ 25374, 10, -4 },
{ 32277, 10, -4 },
{ 51562, 10, -4 },
{ 54811, 10, -4 },
{ 50826, 10, -4 },
{ 61606, 10, -4 },
{ 69577, 10, -4 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 69577, 10, -4 },
{ 61606, 10, -4 },
{ 76372, 10, -4 },
{ 80358, 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 {
{ 3866, 10, -3 },
{ 62071, 10, -4 },
{ 52071, 10, -4 },
{ -57071, 10, -4 },
{ 37071, 10, -4 },
{ 3, 10, 0 },
{ 22929, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 47071, 10, -4 },
{ 3, 10, 0 },
{ 52071, 10, -4 },
{ 12929, 10, -4 },
{ 62071, 10, -4 },
{ 47071, 10, -4 },
{ 3, 10, 0 },
{ 7929, 10, -4 },
{ 7929, 10, -4 },
{ 67071, 10, -4 },
{ 52071, 10, -4 },
{ -2071, 10, -4 },
{ -2071, 10, -4 },
{ -7071, 10, -4 },
{ -17071, 10, -4 },
{ -27071, 10, -4 },
{ -37071, 10, -4 },
{ -42071, 10, -4 },
{ -42071, 10, -4 },
{ -52071, 10, -4 },
{ -52071, 10, -4 },
{ -57071, 10, -4 },
{ -67071, 10, -4 },
{ 20556, 10, -4 },
{ 35728, 10, -4 },
{ 35728, 10, -4 },
{ 2788, 10, -3 },
{ 23894, 10, -4 },
{ 55171, 10, -4 },
{ 67897, 10, -4 },
{ 60994, 10, -4 },
{ 42322, 10, -4 },
{ 42322, 10, -4 },
{ 11029, 10, -4 },
{ 11029, 10, -4 },
{ 7182, 10, -3 },
{ 7182, 10, -3 },
{ 46245, 10, -4 },
{ 53148, 10, -4 },
{ 3866, 10, -3 },
{ -5171, 10, -4 },
{ -5171, 10, -4 },
{ -38971, 10, -4 },
{ -38971, 10, -4 },
{ -55171, 10, -4 },
{ -63271, 10, -4 },
{ -67071, 10, -4 },
{ -73271, 10, -4 },
{ -67071, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
13,
13,
17,
18,
21,
22,
26,
26,
27,
28,
29,
30
},
aid2 {
13,
11,
16,
17,
18,
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 { 762, 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 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 '00000371E07B38000000000000000000000000005800000000003460
80000000000000014000001E00000800000D2CE19806320683000600D816215210080208002020
000888010E08880EB63284B11B86702024C61198A80FB2C0F00EC0000100000000008000020000
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 "(2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethy
nyl]phenyl]-1-(tetrahydropyran-4-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 "(2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethy
nyl]phenyl]-1-[4-oxanyl(oxo)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 "(2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-
(3-methoxyphenyl)ethynyl]phenyl]-1-(oxane-4-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 "(2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethy
nyl]phenyl]-1-(oxane-4-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 "(2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethy
nyl]phenyl]-1-(oxan-4-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 "(2R,3R,4S)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-meth
ylol-1-(tetrahydropyran-4-carbonyl)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/C26H26N2O4/c1-31-22-4-2-3-19(15-22)6-5-18-7-9-20(
10-8-18)25-23(16-27)28(24(25)17-29)26(30)21-11-13-32-14-12-21/h2-4,7-10,15,21,
23-25,29H,11-14,17H2,1H3/t23-,24+,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 "RHHLUGKXBTWJOO-ISJGIBHGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "430.18925731"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H26N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "430.5"
},
{
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)C4CCOCC4)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)C4CCOCC4)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 { 828, 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 "430.18925731"
}
},
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
}
}
}