PC-Compounds ::= {
{
id {
id cid 71721510
},
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
},
element {
cl,
s,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
6,
6,
7,
7,
8,
9,
9,
9,
9,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
18,
4,
5,
8,
16,
10,
14,
8,
21,
10,
15,
20,
10,
11,
12,
13,
22,
23,
24,
25,
26,
27,
28,
29,
30,
15,
16,
17,
18,
19,
31,
19,
32,
33,
34,
35,
36,
37,
38
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 55443, 10, -4 },
{ 2732, 10, -3 },
{ 4732, 10, -3 },
{ 2866, 10, -3 },
{ 55443, 10, -4 },
{ 3732, 10, -3 },
{ 71279, 10, -4 },
{ 61279, 10, -4 },
{ 81279, 10, -4 },
{ 71279, 10, -4 },
{ 71279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 81279, 10, -4 },
{ 87479, 10, -4 },
{ 81279, 10, -4 },
{ 65079, 10, -4 },
{ 71279, 10, -4 },
{ 77479, 10, -4 },
{ 77479, 10, -4 },
{ 71279, 10, -4 },
{ 65079, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 49081, 10, -4 },
{ 5135, 10, -3 },
{ 42881, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 }
},
y {
{ -75, 10, -2 },
{ 25, 10, -2 },
{ -9453, 10, -4 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -25547, 10, -4 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -75, 10, -2 },
{ -125, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -225, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ -237, 10, -2 },
{ -175, 10, -2 },
{ -113, 10, -2 },
{ -275, 10, -2 },
{ -337, 10, -2 },
{ -275, 10, -2 },
{ -75, 10, -2 },
{ -13, 10, -2 },
{ -75, 10, -2 },
{ -337, 10, -2 },
{ -256, 10, -2 },
{ 12131, 10, -4 },
{ 206, 10, -2 },
{ 22869, 10, -4 },
{ 275, 10, -2 },
{ 337, 10, -2 },
{ 275, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
7,
7,
14,
14,
15,
16,
17,
18
},
aid2 {
10,
14,
10,
15,
15,
16,
17,
18,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 474, 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 0
},
{
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 '00000371E07338004400000000000000000000000001600000003000
0000000000005801F000001E06044000000E0E81D62632C7B2181442A801A5725474C288302F67
20089833B56ED80E26B2C5B6BB8F392CE4C411D8ED879848000000004001200030800000800240
006100000000000000'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 "2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7
-sulfonamide"
},
{
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 "2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7
-sulfonamide"
},
{
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 "2-tert-butyl-6-chloro-N-methoxy-N-met
hyl-1,3-benzoxazole-7-sulfonamide"
},
{
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 "2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7
-sulfonamide"
},
{
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 "2-tert-butyl-6-chloranyl-N-methoxy-N-methyl-1,3-benzoxazol
e-7-sulfonamide"
},
{
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 "2-tert-butyl-6-chloro-N-methoxy-N-methyl-1,3-benzoxazole-7
-sulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H17ClN2O4S/c1-13(2,3)12-15-9-7-6-8(14)11(10(9)
20-12)21(17,18)16(4)19-5/h6-7H,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ALPWDUCGTAPWMC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "332.0597559"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H17ClN2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.80"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=NC2=C(O1)C(=C(C=C2)Cl)S(=O)(=O)N(C)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=NC2=C(O1)C(=C(C=C2)Cl)S(=O)(=O)N(C)OC"
},
{
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 { 81, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.0597559"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}