PC-Compounds ::= {
{
id {
id cid 60182800
},
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,
13,
13,
13,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25
},
aid2 {
3,
4,
5,
13,
11,
37,
8,
9,
14,
8,
9,
10,
26,
11,
27,
14,
28,
12,
15,
29,
30,
16,
18,
20,
31,
32,
21,
33,
17,
22,
19,
34,
35,
25,
36,
23,
38,
39,
40,
41,
42,
25,
43,
24,
44,
24,
45,
46,
47,
48,
49
},
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 9,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 14,
bottom 7,
below 28,
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
},
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 },
{ 54641, 10, -4 },
{ 71712, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 62494, 10, -4 },
{ 45197, 10, -4 },
{ 64085, 10, -4 },
{ 31744, 10, -4 },
{ 38647, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 68671, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 40611, 10, -4 },
{ 2637, 10, -3 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 54641, 10, -4 }
},
y {
{ 19571, 10, -4 },
{ 1116, 10, -3 },
{ 19571, 10, -4 },
{ 19571, 10, -4 },
{ 9571, 10, -4 },
{ 25, 10, -2 },
{ -4571, 10, -4 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -14571, 10, -4 },
{ 25, 10, -2 },
{ -19571, 10, -4 },
{ 29571, 10, -4 },
{ 25, 10, -2 },
{ -19571, 10, -4 },
{ -14571, 10, -4 },
{ -19571, 10, -4 },
{ -29571, 10, -4 },
{ -14571, 10, -4 },
{ 34571, 10, -4 },
{ -29571, 10, -4 },
{ -4571, 10, -4 },
{ -4571, 10, -4 },
{ 429, 10, -4 },
{ -34571, 10, -4 },
{ -7824, 10, -4 },
{ 8228, 10, -4 },
{ 8228, 10, -4 },
{ 379, 10, -4 },
{ -3606, 10, -4 },
{ 35397, 10, -4 },
{ 28494, 10, -4 },
{ -16471, 10, -4 },
{ -2432, 10, -3 },
{ -2432, 10, -3 },
{ -32671, 10, -4 },
{ 1116, 10, -3 },
{ -13494, 10, -4 },
{ -20397, 10, -4 },
{ 29202, 10, -4 },
{ 37671, 10, -4 },
{ 3994, 10, -3 },
{ -32671, 10, -4 },
{ -1471, 10, -4 },
{ 1255, 10, -4 },
{ -5648, 10, -4 },
{ 5178, 10, -4 },
{ 5178, 10, -4 },
{ -40771, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
10,
12,
15,
18,
21
},
aid2 {
26,
11,
14,
12,
15,
18,
21,
25,
25
}
}
}
}
}
},
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 { 658, 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 '00000371E07B30004000000000000000000000005800000000003040
00000000000000010000001E04004800000D28E5D806B200820002029006204200704200002000
000888000800880AB02280911184600024800098880FB0C0F00E80000000001000000000000000
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 "(2R,3S,4S)-3-[2-(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 "(2R,3S,4S)-3-[2-(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 "(2R,3S,4S)-3-[2-(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 "(2R,3S,4S)-3-[2-(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 "(2R,3S,4S)-3-[2-(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 "(2R,3S,4S)-3-[2-(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)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h6-8,10-11,17-19,22H,2-5,9,13H2,1H3/t17
-,18+,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KKCADCMBVUENJP-OTWHNJEPSA-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=CC=C2C3=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=CC=C2C3=CCCCC3)
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
}
}
}