PC-Compounds ::= {
{
id {
id cid 16010245
},
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,
61
},
element {
cl,
s,
s,
o,
o,
o,
o,
o,
n,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
24,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
32,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
32,
4,
5,
19,
22,
25,
27,
23,
30,
35,
31,
23,
25,
50,
24,
25,
26,
31,
54,
13,
14,
15,
16,
17,
18,
36,
37,
38,
39,
40,
41,
42,
43,
44,
20,
45,
21,
46,
20,
21,
47,
48,
23,
24,
49,
29,
30,
31,
51,
52,
29,
32,
34,
53,
33,
33,
55,
56,
57,
58,
59,
60,
61
},
order {
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 158564, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 68301, 10, -4 },
{ 58301, 10, -4 },
{ 63301, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 132583, 10, -4 },
{ 106603, 10, -4 },
{ 149904, 10, -4 },
{ 141244, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 149904, 10, -4 },
{ 141244, 10, -4 },
{ 158564, 10, -4 },
{ 123923, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3903, 10, -3 },
{ 3676, 10, -3 },
{ 28291, 10, -4 },
{ 18291, 10, -4 },
{ 2056, 10, -3 },
{ 2903, 10, -3 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 141244, 10, -4 },
{ 123923, 10, -4 },
{ 141244, 10, -4 },
{ 161664, 10, -4 },
{ 163933, 10, -4 },
{ 155464, 10, -4 },
{ 117723, 10, -4 },
{ 123923, 10, -4 },
{ 130123, 10, -4 }
},
y {
{ -2683, 10, -3 },
{ 817, 10, -3 },
{ -1183, 10, -3 },
{ 1683, 10, -3 },
{ -49, 10, -3 },
{ -1183, 10, -3 },
{ -2683, 10, -3 },
{ -2183, 10, -3 },
{ -1183, 10, -3 },
{ 317, 10, -3 },
{ -683, 10, -3 },
{ 2817, 10, -3 },
{ 2317, 10, -3 },
{ 3317, 10, -3 },
{ 3683, 10, -3 },
{ 1951, 10, -3 },
{ 2817, 10, -3 },
{ 1317, 10, -3 },
{ 1317, 10, -3 },
{ 2317, 10, -3 },
{ 817, 10, -3 },
{ 317, 10, -3 },
{ -683, 10, -3 },
{ 817, 10, -3 },
{ -683, 10, -3 },
{ -1183, 10, -3 },
{ -683, 10, -3 },
{ -1183, 10, -3 },
{ -683, 10, -3 },
{ -2183, 10, -3 },
{ -1183, 10, -3 },
{ -2183, 10, -3 },
{ -2683, 10, -3 },
{ -683, 10, -3 },
{ -3683, 10, -3 },
{ 38539, 10, -4 },
{ 3627, 10, -3 },
{ 278, 10, -2 },
{ 3373, 10, -3 },
{ 422, 10, -2 },
{ 3993, 10, -3 },
{ 2261, 10, -3 },
{ 1414, 10, -3 },
{ 1641, 10, -3 },
{ 3437, 10, -3 },
{ 1007, 10, -3 },
{ 2627, 10, -3 },
{ 197, 10, -3 },
{ 1437, 10, -3 },
{ -1803, 10, -3 },
{ -2081, 10, -4 },
{ -2081, 10, -4 },
{ -63, 10, -3 },
{ -63, 10, -3 },
{ -3303, 10, -3 },
{ -122, 10, -2 },
{ -373, 10, -3 },
{ -1461, 10, -4 },
{ -3683, 10, -3 },
{ -4303, 10, -3 },
{ -3683, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
13,
13,
17,
18,
19,
19,
22,
22,
26,
26,
28,
28,
30,
32
},
aid2 {
23,
25,
24,
25,
17,
18,
20,
21,
20,
21,
23,
24,
29,
30,
29,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 963, 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 "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
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 "2021.10.14"
},
value binary '00000371E07B38006400000000000000000000000000000000003060
80000000000000014000001E06100000000E0EC5D826B3C782C0040AA80225567470C21801612F
10098818076EC80E2622E5BB9B85302864D411F8E8C790C0C00FB0004041000110006000808200
022000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(4-tert-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl
]sulfanyl]-N-(4-chloro-2-methoxy-5-methyl-phenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(4-tert-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl
]thio]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(4-tert-butylphenyl)sulfonyl-6-oxo-1H-
pyrimidin-2-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(4-tert-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl
]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(4-tert-butylphenyl)sulfonyl-6-oxidanylidene-1H-pyri
midin-2-yl]sulfanyl]-N-(4-chloranyl-2-methoxy-5-methyl-phenyl)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[[5-(4-tert-butylphenyl)sulfonyl-6-keto-1H-pyrimidin-2-y
l]thio]-N-(4-chloro-2-methoxy-5-methyl-phenyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H26ClN3O5S2/c1-14-10-18(19(33-5)11-17(14)25)27
-21(29)13-34-23-26-12-20(22(30)28-23)35(31,32)16-8-6-15(7-9-16)24(2,3)4/h6-12H
,13H2,1-5H3,(H,27,29)(H,26,28,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZWERUJUANXJTRV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 48, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "535.1002410"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H26ClN3O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "536.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C(C=C1Cl)OC)NC(=O)CSC2=NC=C(C(=O)N2)S(=O)(=O)C3=CC
=C(C=C3)C(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C(C=C1Cl)OC)NC(=O)CSC2=NC=C(C(=O)N2)S(=O)(=O)C3=CC
=C(C=C3)C(C)(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 148, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "535.1002410"
}
},
count {
heavy-atom 35,
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
}
}
}