PC-Compounds ::= {
{
id {
id cid 60189475
},
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,
54,
55,
56,
57,
58,
59,
60
},
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,
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,
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,
17,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
30,
30,
31,
31,
32
},
aid2 {
3,
4,
5,
12,
10,
42,
8,
9,
13,
8,
9,
11,
33,
10,
34,
13,
35,
36,
37,
14,
15,
16,
38,
39,
18,
40,
19,
41,
26,
27,
20,
21,
28,
43,
25,
44,
25,
45,
22,
46,
47,
23,
48,
49,
24,
50,
51,
24,
52,
53,
54,
55,
29,
30,
56,
31,
57,
29,
32,
58,
32,
59,
60
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
triple,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 11,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 10,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 13,
bottom 7,
below 35,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
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 },
{ 312, 10, -2 },
{ 48271, 10, -4 },
{ 48271, 10, -4 },
{ 65342, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 39611, 10, -4 },
{ 48271, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 48271, 10, -4 },
{ 48271, 10, -4 },
{ 30951, 10, -4 },
{ 39611, 10, -4 },
{ 48271, 10, -4 },
{ 48271, 10, -4 },
{ 2229, 10, -3 },
{ 30951, 10, -4 },
{ 2229, 10, -3 },
{ 53999, 10, -4 },
{ 38827, 10, -4 },
{ 57715, 10, -4 },
{ 32277, 10, -4 },
{ 25374, 10, -4 },
{ 54377, 10, -4 },
{ 50392, 10, -4 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 2, 10, 0 },
{ 5364, 10, -3 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 3749, 10, -3 },
{ 33505, 10, -4 },
{ 63037, 10, -4 },
{ 59052, 10, -4 },
{ 33505, 10, -4 },
{ 3749, 10, -3 },
{ 59052, 10, -4 },
{ 63037, 10, -4 },
{ 44286, 10, -4 },
{ 52256, 10, -4 },
{ 30951, 10, -4 },
{ 4498, 10, -3 },
{ 16921, 10, -4 },
{ 30951, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ 37071, 10, -4 },
{ 1134, 10, -3 },
{ 37071, 10, -4 },
{ 37071, 10, -4 },
{ 27071, 10, -4 },
{ 2, 10, 0 },
{ 12929, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 2929, 10, -4 },
{ 47071, 10, -4 },
{ 2, 10, 0 },
{ -2071, 10, -4 },
{ -2071, 10, -4 },
{ 52071, 10, -4 },
{ -47071, 10, -4 },
{ -12071, 10, -4 },
{ -12071, 10, -4 },
{ -52071, 10, -4 },
{ -52071, 10, -4 },
{ -62071, 10, -4 },
{ -62071, 10, -4 },
{ -67071, 10, -4 },
{ -17071, 10, -4 },
{ 47071, 10, -4 },
{ 62071, 10, -4 },
{ -37071, 10, -4 },
{ -27071, 10, -4 },
{ 52071, 10, -4 },
{ 67071, 10, -4 },
{ 62071, 10, -4 },
{ 10556, 10, -4 },
{ 25728, 10, -4 },
{ 25728, 10, -4 },
{ 26106, 10, -4 },
{ 2212, 10, -3 },
{ 45994, 10, -4 },
{ 52897, 10, -4 },
{ 1029, 10, -4 },
{ 1029, 10, -4 },
{ 1134, 10, -3 },
{ -43971, 10, -4 },
{ -15171, 10, -4 },
{ -15171, 10, -4 },
{ -46245, 10, -4 },
{ -53148, 10, -4 },
{ -53148, 10, -4 },
{ -46245, 10, -4 },
{ -60994, 10, -4 },
{ -67897, 10, -4 },
{ -67897, 10, -4 },
{ -60994, 10, -4 },
{ -7182, 10, -3 },
{ -7182, 10, -3 },
{ 40871, 10, -4 },
{ 65171, 10, -4 },
{ 48971, 10, -4 },
{ 73271, 10, -4 },
{ 65171, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
11,
11,
14,
15,
16,
16,
18,
19,
26,
27,
30,
31
},
aid2 {
11,
10,
13,
14,
15,
18,
19,
26,
27,
25,
25,
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 { 838, 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 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 '00000371E07B30004000000000000000000000005800000000003060
C0000000000000014000001E04004800000D28E5D806B00082000202D016204200784200002000
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 "(2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclohexylethynyl)phen
yl]-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,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymet
hyl)-1-(phenylmethyl)sulfonyl-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-benzylsulfonyl-3-[4-(2-c
yclohexylethynyl)phenyl]-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,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclohexylethynyl)phen
yl]-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,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymet
hyl)-1-(phenylmethyl)sulfonyl-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-benzylsulfonyl-3-[4-(2-cyclohexylethynyl)phen
yl]-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/C26H28N2O3S/c27-17-24-26(23-15-13-21(14-16-23)12-
11-20-7-3-1-4-8-20)25(18-29)28(24)32(30,31)19-22-9-5-2-6-10-22/h2,5-6,9-10,13-
16,20,24-26,29H,1,3-4,7-8,18-19H2/t24-,25+,26+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TZBDDOIETCDCFS-JIMJEQGWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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 "448.18206393"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H28N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.6"
},
{
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)C#CC2=CC=C(C=C2)C3C(N(C3C#N)S(=O)(=O)CC4=CC=CC=C
4)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)C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)S(=O)(=O
)CC4=CC=CC=C4)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 "448.18206393"
}
},
count {
heavy-atom 32,
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
}
}
}