PC-Compounds ::= {
{
id {
id cid 54650815
},
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
},
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,
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,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
3,
4,
5,
12,
10,
40,
8,
9,
13,
8,
9,
11,
31,
10,
32,
13,
33,
34,
35,
14,
15,
16,
36,
37,
17,
38,
18,
39,
20,
21,
19,
41,
19,
42,
22,
23,
43,
24,
44,
26,
27,
25,
45,
25,
46,
47,
28,
48,
29,
49,
30,
50,
30,
51,
52
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 11,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 10,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 13,
bottom 7,
below 33,
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
},
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 },
{ 56931, 10, -4 },
{ 39611, 10, -4 },
{ 39611, 10, -4 },
{ 56931, 10, -4 },
{ 39611, 10, -4 },
{ 48271, 10, -4 },
{ 30951, 10, -4 },
{ 39611, 10, -4 },
{ 48271, 10, -4 },
{ 2229, 10, -3 },
{ 30951, 10, -4 },
{ 2229, 10, -3 },
{ 56931, 10, -4 },
{ 39611, 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 },
{ 54377, 10, -4 },
{ 50392, 10, -4 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 2, 10, 0 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 30951, 10, -4 },
{ 4498, 10, -3 },
{ 16921, 10, -4 },
{ 30951, 10, -4 },
{ 16921, 10, -4 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 62301, 10, -4 },
{ 34242, 10, -4 },
{ 48271, 10, -4 }
},
y {
{ 27071, 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 },
{ 1, 10, 0 },
{ -7071, 10, -4 },
{ 37071, 10, -4 },
{ 1, 10, 0 },
{ -12071, 10, -4 },
{ -12071, 10, -4 },
{ 42071, 10, -4 },
{ -22071, 10, -4 },
{ -22071, 10, -4 },
{ -27071, 10, -4 },
{ 37071, 10, -4 },
{ 52071, 10, -4 },
{ -37071, 10, -4 },
{ 42071, 10, -4 },
{ 57071, 10, -4 },
{ 52071, 10, -4 },
{ -42071, 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 },
{ 35994, 10, -4 },
{ 42897, 10, -4 },
{ -8971, 10, -4 },
{ -8971, 10, -4 },
{ 134, 10, -3 },
{ -25171, 10, -4 },
{ -25171, 10, -4 },
{ 30871, 10, -4 },
{ 55171, 10, -4 },
{ 38971, 10, -4 },
{ 63271, 10, -4 },
{ 55171, 10, -4 },
{ -38971, 10, -4 },
{ -38971, 10, -4 },
{ -55171, 10, -4 },
{ -55171, 10, -4 },
{ -63271, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
11,
11,
14,
15,
16,
16,
17,
18,
20,
21,
22,
22,
23,
24,
26,
27,
28,
29
},
aid2 {
11,
10,
13,
14,
15,
17,
18,
20,
21,
19,
19,
23,
24,
26,
27,
25,
25,
28,
29,
30,
30
}
}
}
}
}
},
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 { 705, 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
C0000000000000015000001E04004800000D28E5D806B000820002029006204200704200002000
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-4-(hydroxymethyl)-3-(4-phenylp
henyl)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)-4-(hydroxymethyl)-1-(phenylmethyl)sulfonyl-3-(4
-phenylphenyl)-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-4-(hydrox
ymethyl)-3-(4-phenylphenyl)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-4-(hydroxymethyl)-3-(4-phenylp
henyl)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)-4-(hydroxymethyl)-1-(phenylmethyl)sulfonyl-3-(4
-phenylphenyl)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-4-methylol-3-(4-phenylphenyl)a
zetidine-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/C24H22N2O3S/c25-15-22-24(21-13-11-20(12-14-21)19-
9-5-2-6-10-19)23(16-27)26(22)30(28,29)17-18-7-3-1-4-8-18/h1-14,22-24,27H,16-17
H2/t22-,23+,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GNDJBAQTUOLIEA-RBZQAINGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "418.13511374"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H22N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.5"
},
{
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)CS(=O)(=O)N2C(C(C2C#N)C3=CC=C(C=C3)C4=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 "C1=CC=C(C=C1)CS(=O)(=O)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=C(
C=C3)C4=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 "418.13511374"
}
},
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
}
}
}