PC-Compounds ::= {
{
id {
id cid 54651077
},
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,
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,
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,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
29,
29,
30
},
aid2 {
4,
5,
6,
16,
28,
12,
38,
9,
10,
13,
9,
10,
11,
31,
12,
32,
13,
33,
14,
15,
34,
35,
18,
36,
19,
37,
21,
22,
18,
19,
20,
39,
40,
23,
27,
28,
43,
29,
44,
24,
41,
42,
25,
45,
46,
26,
47,
48,
27,
49,
50,
51,
30,
30,
52,
53
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 10,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 8,
bottom 12,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 8,
bottom 13,
below 33,
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 {
{ 48271, 10, -4 },
{ 65592, 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 },
{ 65342, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 48271, 10, -4 },
{ 48271, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 48271, 10, -4 },
{ 56931, 10, -4 },
{ 39611, 10, -4 },
{ 39611, 10, -4 },
{ 39611, 10, -4 },
{ 48271, 10, -4 },
{ 56931, 10, -4 },
{ 56931, 10, -4 },
{ 56931, 10, -4 },
{ 39611, 10, -4 },
{ 48271, 10, -4 },
{ 53999, 10, -4 },
{ 38827, 10, -4 },
{ 57715, 10, -4 },
{ 32277, 10, -4 },
{ 25374, 10, -4 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 2, 10, 0 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 3749, 10, -3 },
{ 33505, 10, -4 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 33505, 10, -4 },
{ 3749, 10, -3 },
{ 44286, 10, -4 },
{ 52256, 10, -4 },
{ 59052, 10, -4 },
{ 63037, 10, -4 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 48271, 10, -4 }
},
y {
{ 27071, 10, -4 },
{ 57071, 10, -4 },
{ 134, 10, -3 },
{ 27071, 10, -4 },
{ 27071, 10, -4 },
{ 17071, 10, -4 },
{ 1, 10, 0 },
{ 2929, 10, -4 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -7071, 10, -4 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -12071, 10, -4 },
{ -12071, 10, -4 },
{ 37071, 10, -4 },
{ -27071, 10, -4 },
{ -22071, 10, -4 },
{ -22071, 10, -4 },
{ -37071, 10, -4 },
{ 42071, 10, -4 },
{ 42071, 10, -4 },
{ -42071, 10, -4 },
{ -52071, 10, -4 },
{ -57071, 10, -4 },
{ -52071, 10, -4 },
{ -42071, 10, -4 },
{ 52071, 10, -4 },
{ 52071, 10, -4 },
{ 57071, 10, -4 },
{ 556, 10, -4 },
{ 15728, 10, -4 },
{ 15728, 10, -4 },
{ 16106, 10, -4 },
{ 1212, 10, -3 },
{ -8971, 10, -4 },
{ -8971, 10, -4 },
{ 134, 10, -3 },
{ -25171, 10, -4 },
{ -25171, 10, -4 },
{ -36245, 10, -4 },
{ -43148, 10, -4 },
{ 38971, 10, -4 },
{ 38971, 10, -4 },
{ -50994, 10, -4 },
{ -57897, 10, -4 },
{ -6182, 10, -3 },
{ -6182, 10, -3 },
{ -57897, 10, -4 },
{ -50994, 10, -4 },
{ -38971, 10, -4 },
{ 55171, 10, -4 },
{ 63271, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
11,
11,
14,
15,
16,
16,
17,
17,
21,
22,
28,
29
},
aid2 {
11,
12,
13,
14,
15,
18,
19,
21,
22,
18,
19,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 791, 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
80000000000000014000001F04004800000D28E1D80E3001820002029006204200704200102000
000888180800880AB02280911184600024800098880FB0C0E00EC0000000000000008000000000
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,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl
)sulfonyl-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,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-(3-fluorophenyl)
sulfonyl-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,3S,4S)-3-[4-(cyclohexen-1-yl)phen
yl]-1-(3-fluorophenyl)sulfonyl-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,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl
)sulfonyl-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,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl
)sulfonyl-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,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorophenyl
)sulfonyl-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/C23H23FN2O3S/c24-19-7-4-8-20(13-19)30(28,29)26-21
(14-25)23(22(26)15-27)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,27H,
1-3,6,15H2/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 "SMZVUUXEEBSELG-ZLNRFVROSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "426.14134194"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H23FN2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "426.5"
},
{
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=C(C=C2)C3C(N(C3C#N)S(=O)(=O)C4=CC=CC(=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 "C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)S(=O)(=O
)C4=CC=CC(=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 "426.14134194"
}
},
count {
heavy-atom 30,
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
}
}
}