PC-Compounds ::= {
{
id {
id cid 60192923
},
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
},
element {
s,
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,
1,
1,
1,
2,
2,
5,
5,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
3,
4,
5,
15,
11,
39,
8,
9,
13,
8,
9,
10,
30,
11,
31,
13,
32,
12,
14,
33,
34,
16,
18,
20,
35,
25,
26,
17,
21,
19,
36,
37,
24,
38,
22,
40,
41,
24,
42,
23,
43,
23,
44,
45,
46,
47,
48,
27,
49,
28,
50,
29,
51,
29,
52,
53
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 10,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 11,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 7,
bottom 13,
below 32,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 3257, 10, -3 },
{ 64641, 10, -4 },
{ 44641, 10, -4 },
{ 54641, 10, -4 },
{ 81712, 10, -4 },
{ 54641, 10, -4 },
{ 4757, 10, -3 },
{ 61712, 10, -4 },
{ 54641, 10, -4 },
{ 3757, 10, -3 },
{ 45981, 10, -4 },
{ 71712, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 62494, 10, -4 },
{ 45197, 10, -4 },
{ 64085, 10, -4 },
{ 31744, 10, -4 },
{ 38647, 10, -4 },
{ 68671, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 40611, 10, -4 },
{ 2637, 10, -3 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 68671, 10, -4 },
{ 2866, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 }
},
y {
{ 12071, 10, -4 },
{ 366, 10, -3 },
{ 12071, 10, -4 },
{ 12071, 10, -4 },
{ 2071, 10, -4 },
{ -5, 10, -1 },
{ -12071, 10, -4 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -22071, 10, -4 },
{ -5, 10, -1 },
{ -27071, 10, -4 },
{ -5, 10, -1 },
{ -27071, 10, -4 },
{ 22071, 10, -4 },
{ -22071, 10, -4 },
{ -12071, 10, -4 },
{ -37071, 10, -4 },
{ -7071, 10, -4 },
{ -37071, 10, -4 },
{ -27071, 10, -4 },
{ -12071, 10, -4 },
{ -22071, 10, -4 },
{ -42071, 10, -4 },
{ 27071, 10, -4 },
{ 27071, 10, -4 },
{ 37071, 10, -4 },
{ 37071, 10, -4 },
{ 42071, 10, -4 },
{ -15324, 10, -4 },
{ 728, 10, -4 },
{ 728, 10, -4 },
{ -7121, 10, -4 },
{ -11106, 10, -4 },
{ -23971, 10, -4 },
{ -13148, 10, -4 },
{ -6245, 10, -4 },
{ -40171, 10, -4 },
{ 366, 10, -3 },
{ -2322, 10, -4 },
{ -2322, 10, -4 },
{ -40171, 10, -4 },
{ -33271, 10, -4 },
{ -6245, 10, -4 },
{ -13148, 10, -4 },
{ -20994, 10, -4 },
{ -27897, 10, -4 },
{ -48271, 10, -4 },
{ 23971, 10, -4 },
{ 23971, 10, -4 },
{ 40171, 10, -4 },
{ 40171, 10, -4 },
{ 48271, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
10,
12,
14,
15,
15,
18,
20,
25,
26,
27,
28
},
aid2 {
30,
11,
13,
12,
14,
18,
20,
25,
26,
24,
24,
27,
28,
29,
29
}
}
}
}
}
},
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 { 757, 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 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 '00000371E07B30004000000000000000000000005800000000003060
80000000000000014000001E04004800000D28E1D8063001820002029006204200704200102000
000888180800880AB02280911184600024800098880FB0C0F00E80000000001000000000000000
200000000000000000'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,3R,4S)-1-(benzenesulfonyl)-3-[2-(cyclohexen-1-yl)pheny
l]-4-(hydroxymethyl)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,3R,4S)-1-(benzenesulfonyl)-3-[2-(1-cyclohexenyl)phenyl
]-4-(hydroxymethyl)-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,3R,4S)-1-(benzenesulfonyl)-3-[2-(
cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)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 "(2S,3R,4S)-1-(benzenesulfonyl)-3-[2-(cyclohexen-1-yl)pheny
l]-4-(hydroxymethyl)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,3R,4S)-3-[2-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)
-1-(phenylsulfonyl)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,3R,4S)-1-besyl-3-[2-(cyclohexen-1-yl)phenyl]-4-methylo
l-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/C23H24N2O3S/c24-15-21-23(20-14-8-7-13-19(20)17-9-
3-1-4-10-17)22(16-26)25(21)29(27,28)18-11-5-2-6-12-18/h2,5-9,11-14,21-23,26H,1
,3-4,10,16H2/t21-,22-,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KMTCVIQCKHHAAO-DNVJHFABSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "408.15076381"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H24N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "408.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(=CC1)C2=CC=CC=C2C3C(N(C3C#N)S(=O)(=O)C4=CC=CC=C4)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(=CC1)C2=CC=CC=C2[C@H]3[C@H](N([C@@H]3C#N)S(=O)(=O)C4
=CC=CC=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 { 898, 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 "408.15076381"
}
},
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
}
}
}