PC-Compounds ::= {
{
id {
id cid 60192896
},
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
},
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,
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,
6,
7,
7,
8,
8,
9,
9,
9,
9,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
10,
15,
42,
23,
28,
7,
8,
10,
16,
7,
8,
14,
29,
15,
30,
16,
31,
10,
11,
12,
32,
13,
33,
34,
13,
35,
36,
37,
38,
17,
18,
39,
40,
19,
20,
21,
41,
22,
43,
23,
24,
22,
44,
45,
25,
26,
46,
27,
47,
27,
48,
49,
50,
51,
52
},
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,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 14,
bottom 8,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 6,
bottom 15,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 16,
bottom 6,
below 31,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 3257, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 81712, 10, -4 },
{ 54641, 10, -4 },
{ 4757, 10, -3 },
{ 61712, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 7296, 10, -3 },
{ 6589, 10, -3 },
{ 75549, 10, -4 },
{ 54641, 10, -4 },
{ 3757, 10, -3 },
{ 71712, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 62494, 10, -4 },
{ 45197, 10, -4 },
{ 64085, 10, -4 },
{ 6411, 10, -3 },
{ 71356, 10, -4 },
{ 78949, 10, -4 },
{ 67494, 10, -4 },
{ 59901, 10, -4 },
{ 81538, 10, -4 },
{ 77153, 10, -4 },
{ 31744, 10, -4 },
{ 38647, 10, -4 },
{ 68671, 10, -4 },
{ 2637, 10, -3 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 24741, 10, -4 },
{ 11331, 10, -4 },
{ -29401, 10, -4 },
{ 9741, 10, -4 },
{ 267, 10, -3 },
{ -4401, 10, -4 },
{ 267, 10, -3 },
{ 267, 10, -3 },
{ 24741, 10, -4 },
{ 19741, 10, -4 },
{ 22153, 10, -4 },
{ 34401, 10, -4 },
{ 31812, 10, -4 },
{ -14401, 10, -4 },
{ 267, 10, -3 },
{ 267, 10, -3 },
{ -19401, 10, -4 },
{ -19401, 10, -4 },
{ -29401, 10, -4 },
{ -14401, 10, -4 },
{ -29401, 10, -4 },
{ -34401, 10, -4 },
{ -19401, 10, -4 },
{ -4401, 10, -4 },
{ -14401, 10, -4 },
{ 599, 10, -4 },
{ -4401, 10, -4 },
{ -34401, 10, -4 },
{ -7654, 10, -4 },
{ 8398, 10, -4 },
{ 8398, 10, -4 },
{ 18594, 10, -4 },
{ 16164, 10, -4 },
{ 20549, 10, -4 },
{ 40389, 10, -4 },
{ 36005, 10, -4 },
{ 30208, 10, -4 },
{ 37801, 10, -4 },
{ 55, 10, -3 },
{ -3435, 10, -4 },
{ -16301, 10, -4 },
{ 11331, 10, -4 },
{ -32501, 10, -4 },
{ -32501, 10, -4 },
{ -40601, 10, -4 },
{ -1301, 10, -4 },
{ -17501, 10, -4 },
{ 6799, 10, -4 },
{ -1301, 10, -4 },
{ -29031, 10, -4 },
{ -37501, 10, -4 },
{ -3977, 10, -3 }
},
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,
17,
18,
19,
20,
20,
21,
23,
24,
25,
26
},
aid2 {
29,
15,
16,
17,
18,
19,
21,
22,
23,
24,
22,
25,
26,
27,
27
}
}
}
}
}
},
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 { 61, 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 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 '00000371E07B30000000000000000000000000007880000000003060
00000000000000014000001E00000800000D2CE198063206830006009806215210000208002020
000888010E08880EB63284B11B84702024C61198A80FB8C0F00E80000000001800000000000000
300000000000000000'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-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-[2-
(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,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-[
2-(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,3S,4S)-1-(cyclobutanecarbonyl)-4-
(hydroxymethyl)-3-[2-(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,3S,4S)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-[2-
(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,3S,4S)-1-cyclobutylcarbonyl-4-(hydroxymethyl)-3-[2-(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,3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(2-methoxyphenyl)p
henyl]-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/C23H24N2O3/c1-28-21-12-5-4-10-17(21)16-9-2-3-11-1
8(16)22-19(13-24)25(20(22)14-26)23(27)15-7-6-8-15/h2-5,9-12,15,19-20,22,26H,6-
8,14H2,1H3/t19-,20+,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QTSZKQFQUHEWSD-VWPQPMDRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "376.17869263"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H24N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.4"
},
{
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=CC=C2C3C(N(C3C#N)C(=O)C4CCC4)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=CC=C2[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CC
C4)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 "376.17869263"
}
},
count {
heavy-atom 28,
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
}
}
}