PC-Compounds ::= {
{
id {
id cid 4402099
},
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
},
element {
s,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
10,
10,
12,
12,
13,
13,
14,
14,
14,
16,
16,
17,
17,
18,
18,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
11,
14,
15,
19,
8,
11,
27,
11,
15,
18,
19,
34,
26,
9,
10,
12,
13,
15,
26,
16,
28,
17,
29,
19,
30,
31,
20,
32,
20,
33,
21,
22,
35,
23,
36,
24,
37,
25,
38,
25,
39,
40
},
order {
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
triple,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 14631, 10, -4 },
{ 115263, 10, -4 },
{ 101233, 10, -4 },
{ 129292, 10, -4 },
{ 115263, 10, -4 },
{ 129292, 10, -4 }
},
y {
{ -75, 10, -2 },
{ 225, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -137, 10, -2 },
{ 37, 10, -2 },
{ -206, 10, -2 },
{ 2249, 10, -4 },
{ 2249, 10, -4 },
{ -44, 10, -2 },
{ -287, 10, -2 },
{ 37, 10, -2 },
{ -206, 10, -2 },
{ 37, 10, -2 },
{ -206, 10, -2 },
{ -44, 10, -2 },
{ -287, 10, -2 },
{ -206, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
8,
9,
9,
10,
12,
13,
16,
17,
18,
18,
21,
22,
23,
24
},
aid2 {
8,
11,
11,
15,
10,
12,
13,
15,
16,
17,
20,
20,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 664, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07BB0004000000000000000000000000000000000003060
80000000000000014000001E04100000000C0885D800B1C082C00008B80625527400A210016102
100988010064C808A022C09991842008609400C8C9471080000E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-p
henyl-acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)thio]-N-pheny
lacetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfan
yl]-N-phenylacetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-p
henylacetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(5-cyano-4-oxidanylidene-6-phenyl-1H-pyrimidin-2-yl)sul
fanyl]-N-phenyl-ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(5-cyano-4-keto-6-phenyl-1H-pyrimidin-2-yl)thio]-N-phen
yl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H14N4O2S/c20-11-15-17(13-7-3-1-4-8-13)22-19(23
-18(15)25)26-12-16(24)21-14-9-5-2-6-10-14/h1-10H,12H2,(H,21,24)(H,22,23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VNGPFKQOTPZXFR-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 27, 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 "362.08374688"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H14N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "362.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)SCC(=O)NC3=CC=CC=C3)C#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)SCC(=O)NC3=CC=CC=C3)C#N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 12, 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 "362.08374688"
}
},
count {
heavy-atom 26,
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
}
}
}