PC-Compounds ::= {
{
id {
id cid 60193231
},
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
},
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,
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,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
3,
4,
5,
15,
11,
34,
8,
9,
12,
8,
9,
10,
25,
11,
26,
12,
27,
13,
14,
28,
29,
16,
17,
18,
30,
31,
32,
33,
19,
35,
20,
21,
19,
36,
37,
22,
38,
23,
39,
24,
40,
24,
41,
42
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 10,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 11,
bottom 7,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 7,
bottom 12,
below 27,
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
},
conformers {
{
x {
{ 54641, 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 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 62494, 10, -4 },
{ 45197, 10, -4 },
{ 64085, 10, -4 },
{ 31744, 10, -4 },
{ 38647, 10, -4 },
{ 68671, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 2637, 10, -3 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 22071, 10, -4 },
{ 1366, 10, -3 },
{ 22071, 10, -4 },
{ 22071, 10, -4 },
{ 12071, 10, -4 },
{ 5, 10, -1 },
{ -2071, 10, -4 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -12071, 10, -4 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -17071, 10, -4 },
{ -17071, 10, -4 },
{ 32071, 10, -4 },
{ -27071, 10, -4 },
{ -12071, 10, -4 },
{ -27071, 10, -4 },
{ -32071, 10, -4 },
{ -2071, 10, -4 },
{ -17071, 10, -4 },
{ 2929, 10, -4 },
{ -12071, 10, -4 },
{ -2071, 10, -4 },
{ -5324, 10, -4 },
{ 10728, 10, -4 },
{ 10728, 10, -4 },
{ 2879, 10, -4 },
{ -1106, 10, -4 },
{ -13971, 10, -4 },
{ 32071, 10, -4 },
{ 38271, 10, -4 },
{ 32071, 10, -4 },
{ 1366, 10, -3 },
{ -30171, 10, -4 },
{ -30171, 10, -4 },
{ -38271, 10, -4 },
{ 1029, 10, -4 },
{ -23271, 10, -4 },
{ 9129, 10, -4 },
{ -15171, 10, -4 },
{ 1029, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
10,
13,
14,
16,
17,
17,
18,
20,
21,
22,
23
},
aid2 {
25,
11,
12,
13,
14,
16,
18,
19,
20,
21,
19,
22,
23,
24,
24
}
}
}
}
}
},
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 { 585, 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 4
},
{
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
00000000000000014000001E04004800000D28E19806B200820002029006204200700200002000
000888000800880AB02280911184600024800098880FB0C0F00E80000000001000000000000000
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 "(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(2-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 "(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(2-phenylp
henyl)-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,3R,4R)-4-(hydroxymethyl)-1-methyl
sulfonyl-3-(2-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 "(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(2-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 "(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(2-phenylp
henyl)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,3R,4R)-1-mesyl-4-methylol-3-(2-phenylphenyl)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/C18H18N2O3S/c1-24(22,23)20-16(11-19)18(17(20)12-2
1)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-10,16-18,21H,12H2,1H3/t16-,17+,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XUAMIHNDPPLAKR-FGTMMUONSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "342.10381361"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H18N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "342.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CS(=O)(=O)N1C(C(C1C#N)C2=CC=CC=C2C3=CC=CC=C3)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CS(=O)(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=CC=C2C3=CC=CC=C3)
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 "342.10381361"
}
},
count {
heavy-atom 24,
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
}
}
}