PC-Compounds ::= {
{
id {
id cid 60189612
},
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
},
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,
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,
12,
14,
14,
15,
15,
16,
16,
16,
17,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25
},
aid2 {
3,
4,
5,
12,
11,
35,
8,
9,
13,
8,
9,
10,
26,
11,
27,
13,
28,
14,
15,
29,
30,
19,
31,
32,
17,
33,
18,
34,
17,
18,
20,
36,
37,
38,
39,
40,
21,
25,
22,
41,
42,
23,
43,
44,
24,
45,
46,
25,
47,
48,
49
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
triple,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 10,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 7,
bottom 13,
below 28,
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
},
conformers {
{
x {
{ 48271, 10, -4 },
{ 262, 10, -2 },
{ 58271, 10, -4 },
{ 38271, 10, -4 },
{ 48271, 10, -4 },
{ 75342, 10, -4 },
{ 48271, 10, -4 },
{ 412, 10, -2 },
{ 55342, 10, -4 },
{ 48271, 10, -4 },
{ 312, 10, -2 },
{ 48271, 10, -4 },
{ 65342, 10, -4 },
{ 56931, 10, -4 },
{ 39611, 10, -4 },
{ 48271, 10, -4 },
{ 56931, 10, -4 },
{ 39611, 10, -4 },
{ 39611, 10, -4 },
{ 48271, 10, -4 },
{ 39611, 10, -4 },
{ 39611, 10, -4 },
{ 48271, 10, -4 },
{ 56931, 10, -4 },
{ 56931, 10, -4 },
{ 53999, 10, -4 },
{ 38827, 10, -4 },
{ 57715, 10, -4 },
{ 32277, 10, -4 },
{ 25374, 10, -4 },
{ 54377, 10, -4 },
{ 50392, 10, -4 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 2, 10, 0 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 42711, 10, -4 },
{ 34242, 10, -4 },
{ 36511, 10, -4 },
{ 3749, 10, -3 },
{ 33505, 10, -4 },
{ 33505, 10, -4 },
{ 3749, 10, -3 },
{ 44286, 10, -4 },
{ 52256, 10, -4 },
{ 59052, 10, -4 },
{ 63037, 10, -4 },
{ 62301, 10, -4 }
},
y {
{ 34571, 10, -4 },
{ 884, 10, -3 },
{ 34571, 10, -4 },
{ 34571, 10, -4 },
{ 24571, 10, -4 },
{ 175, 10, -2 },
{ 10429, 10, -4 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 429, 10, -4 },
{ 175, 10, -2 },
{ 44571, 10, -4 },
{ 175, 10, -2 },
{ -4571, 10, -4 },
{ -4571, 10, -4 },
{ -19571, 10, -4 },
{ -14571, 10, -4 },
{ -14571, 10, -4 },
{ 49571, 10, -4 },
{ -29571, 10, -4 },
{ -34571, 10, -4 },
{ -44571, 10, -4 },
{ -49571, 10, -4 },
{ -44571, 10, -4 },
{ -34571, 10, -4 },
{ 8056, 10, -4 },
{ 23228, 10, -4 },
{ 23228, 10, -4 },
{ 23606, 10, -4 },
{ 1962, 10, -3 },
{ 43494, 10, -4 },
{ 50397, 10, -4 },
{ -1471, 10, -4 },
{ -1471, 10, -4 },
{ 884, 10, -3 },
{ -17671, 10, -4 },
{ -17671, 10, -4 },
{ 5494, 10, -3 },
{ 52671, 10, -4 },
{ 44202, 10, -4 },
{ -28745, 10, -4 },
{ -35648, 10, -4 },
{ -43494, 10, -4 },
{ -50397, 10, -4 },
{ -5432, 10, -3 },
{ -5432, 10, -3 },
{ -50397, 10, -4 },
{ -43494, 10, -4 },
{ -31471, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
10,
14,
15,
16,
16
},
aid2 {
10,
11,
13,
14,
15,
17,
18,
17,
18
}
}
}
}
}
},
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 { 65, 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 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 '00000371E07B30004000000000000000000000005800000000003040
00000000000000010000001E04004800000D28E5D806B200820002029006204200704200002000
000888000800880AB02280911184600024800098880FB0C0E00EC0000000000000008000000000
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 "(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-ethylsulfonyl-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)-3-[4-(1-cyclohexenyl)phenyl]-1-ethylsulfonyl-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)-3-[4-(cyclohexen-1-yl)phen
yl]-1-ethylsulfonyl-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)-3-[4-(cyclohexen-1-yl)phenyl]-1-ethylsulfonyl-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-[4-(cyclohexen-1-yl)phenyl]-1-ethylsulfonyl-4
-(hydroxymethyl)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)-3-[4-(cyclohexen-1-yl)phenyl]-1-esyl-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/C19H24N2O3S/c1-2-25(23,24)21-17(12-20)19(18(21)13
-22)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h6,8-11,17-19,22H,2-5,7,13H2,1H3/t17-,1
8-,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XATXIXVDSWPKDZ-GUDVDZBRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 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 "360.15076381"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H24N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "360.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCS(=O)(=O)N1C(C(C1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCS(=O)(=O)N1[C@@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CCCCC
3)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 "360.15076381"
}
},
count {
heavy-atom 25,
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
}
}
}