PC-Compounds ::= {
{
id {
id cid 60192960
},
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
},
element {
s,
f,
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,
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,
3,
3,
6,
6,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
4,
5,
6,
15,
23,
12,
34,
9,
10,
13,
9,
10,
11,
28,
12,
29,
13,
30,
14,
16,
31,
32,
17,
19,
20,
21,
18,
33,
22,
35,
22,
36,
25,
37,
23,
38,
24,
39,
40,
26,
26,
41,
27,
42,
43,
44,
45,
46
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 11,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 12,
bottom 8,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 13,
bottom 8,
below 30,
parity counterclockwise,
type tetrahedral
},
planar {
left 19,
ltop 14,
lbottom 37,
right 25,
rtop 42,
rbottom 27,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 71962, 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 },
{ 71712, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 62494, 10, -4 },
{ 45197, 10, -4 },
{ 64085, 10, -4 },
{ 31744, 10, -4 },
{ 38647, 10, -4 },
{ 68671, 10, -4 },
{ 2637, 10, -3 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 3732, 10, -3 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 12071, 10, -4 },
{ 42071, 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 },
{ -5, 10, -1 },
{ -27071, 10, -4 },
{ 22071, 10, -4 },
{ -27071, 10, -4 },
{ -37071, 10, -4 },
{ -37071, 10, -4 },
{ -22071, 10, -4 },
{ 27071, 10, -4 },
{ 27071, 10, -4 },
{ -42071, 10, -4 },
{ 37071, 10, -4 },
{ 37071, 10, -4 },
{ -27071, 10, -4 },
{ 42071, 10, -4 },
{ -22071, 10, -4 },
{ -15324, 10, -4 },
{ 728, 10, -4 },
{ 728, 10, -4 },
{ -7121, 10, -4 },
{ -11106, 10, -4 },
{ -23971, 10, -4 },
{ 366, 10, -3 },
{ -40171, 10, -4 },
{ -40171, 10, -4 },
{ -15871, 10, -4 },
{ 23971, 10, -4 },
{ 23971, 10, -4 },
{ -48271, 10, -4 },
{ 40171, 10, -4 },
{ -33271, 10, -4 },
{ 48271, 10, -4 },
{ -16702, 10, -4 },
{ -18971, 10, -4 },
{ -2744, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
11,
11,
14,
15,
15,
16,
17,
18,
20,
21,
23,
24
},
aid2 {
28,
12,
13,
14,
16,
17,
20,
21,
18,
22,
22,
23,
24,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 696, 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 6
},
{
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 '00000371E07B31004000000000000000000000005800000000003060
00000000000000014000001F04004800000D28E1D80E3201820002029006204200704200102000
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 "(2R,3R,4R)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-
[2-[(E)-prop-1-enyl]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,3R,4R)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-
[2-[(E)-prop-1-enyl]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,3R,4R)-1-(3-fluorophenyl)sulfonyl
-4-(hydroxymethyl)-3-[2-[(E)-prop-1-enyl]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,3R,4R)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-
[2-[(E)-prop-1-enyl]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,3R,4R)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-
[2-[(E)-prop-1-enyl]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,3R,4R)-1-(3-fluorophenyl)sulfonyl-4-methylol-3-[2-[(E)
-prop-1-enyl]phenyl]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/C20H19FN2O3S/c1-2-6-14-7-3-4-10-17(14)20-18(12-22
)23(19(20)13-24)27(25,26)16-9-5-8-15(21)11-16/h2-11,18-20,24H,13H2,1H3/b6-2+/t
18-,19-,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TUYPKGGJGYBQPE-GITHZMSYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "386.11004181"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H19FN2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "386.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CC1=CC=CC=C1C2C(N(C2C#N)S(=O)(=O)C3=CC=CC(=C3)F)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C=C/C1=CC=CC=C1[C@H]2[C@@H](N([C@H]2C#N)S(=O)(=O)C3=CC=C
C(=C3)F)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 "386.11004181"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}