PC-Compounds ::= {
{
id {
id cid 60193127
},
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,
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,
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
}
},
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,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
4,
5,
6,
15,
26,
12,
39,
9,
10,
13,
9,
10,
11,
33,
12,
34,
13,
35,
14,
16,
36,
37,
17,
19,
20,
21,
18,
38,
22,
40,
22,
41,
25,
42,
23,
43,
24,
44,
45,
26,
46,
26,
47,
27,
48,
28,
29,
30,
49,
31,
50,
32,
51,
32,
52,
53
},
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 11,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 8,
bottom 12,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 13,
bottom 8,
below 35,
parity counterclockwise,
type tetrahedral
},
planar {
left 19,
ltop 14,
lbottom 42,
right 25,
rtop 48,
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,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 4989, 10, -3 },
{ 81962, 10, -4 },
{ 61962, 10, -4 },
{ 71962, 10, -4 },
{ 99033, 10, -4 },
{ 71962, 10, -4 },
{ 6489, 10, -3 },
{ 79033, 10, -4 },
{ 71962, 10, -4 },
{ 5489, 10, -3 },
{ 89033, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 64108, 10, -4 },
{ 62518, 10, -4 },
{ 81405, 10, -4 },
{ 49064, 10, -4 },
{ 55967, 10, -4 },
{ 85991, 10, -4 },
{ 4369, 10, -3 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 54641, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 7071, 10, -4 },
{ 47071, 10, -4 },
{ -134, 10, -3 },
{ 7071, 10, -4 },
{ 7071, 10, -4 },
{ -2929, 10, -4 },
{ -1, 10, 0 },
{ -17071, 10, -4 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -27071, 10, -4 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -32071, 10, -4 },
{ 17071, 10, -4 },
{ -32071, 10, -4 },
{ -42071, 10, -4 },
{ -42071, 10, -4 },
{ -27071, 10, -4 },
{ 22071, 10, -4 },
{ 22071, 10, -4 },
{ -47071, 10, -4 },
{ 32071, 10, -4 },
{ 32071, 10, -4 },
{ -32071, 10, -4 },
{ 37071, 10, -4 },
{ -27071, 10, -4 },
{ -32071, 10, -4 },
{ -17071, 10, -4 },
{ -27071, 10, -4 },
{ -12071, 10, -4 },
{ -17071, 10, -4 },
{ -20324, 10, -4 },
{ -4272, 10, -4 },
{ -4272, 10, -4 },
{ -1212, 10, -3 },
{ -16106, 10, -4 },
{ -28971, 10, -4 },
{ -134, 10, -3 },
{ -45171, 10, -4 },
{ -45171, 10, -4 },
{ -20871, 10, -4 },
{ 18971, 10, -4 },
{ 18971, 10, -4 },
{ -53271, 10, -4 },
{ 35171, 10, -4 },
{ 35171, 10, -4 },
{ -38271, 10, -4 },
{ -38271, 10, -4 },
{ -13971, 10, -4 },
{ -30171, 10, -4 },
{ -5871, 10, -4 },
{ -13971, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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,
27,
27,
28,
29,
30,
31
},
aid2 {
33,
12,
13,
14,
16,
17,
20,
21,
18,
22,
22,
23,
24,
26,
26,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 803, 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 6
},
{
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
C0000000000000015000001F04004800000D28E1D80E3001820002029006204200704200102000
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,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-
[2-[(E)-styryl]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,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-
[2-[(E)-2-phenylethenyl]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,4S)-1-(4-fluorophenyl)sulfonyl
-4-(hydroxymethyl)-3-[2-[(E)-2-phenylethenyl]phenyl]azetidine-2-carboni
trile"
},
{
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,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-
[2-[(E)-2-phenylethenyl]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,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-
[2-[(E)-2-phenylethenyl]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,4S)-1-(4-fluorophenyl)sulfonyl-4-methylol-3-[2-[(E)
-styryl]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/C25H21FN2O3S/c26-20-12-14-21(15-13-20)32(30,31)28
-23(16-27)25(24(28)17-29)22-9-5-4-8-19(22)11-10-18-6-2-1-3-7-18/h1-15,23-25,29
H,17H2/b11-10+/t23-,24+,25+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DKMNJECFBAVXOC-IFFDQHHNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "448.12569187"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H21FN2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C=CC2=CC=CC=C2C3C(N(C3C#N)S(=O)(=O)C4=CC=C(C=
C4)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 "C1=CC=C(C=C1)/C=C/C2=CC=CC=C2[C@H]3[C@H](N([C@H]3C#N)S(=O)
(=O)C4=CC=C(C=C4)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 "448.12569187"
}
},
count {
heavy-atom 32,
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
}
}
}