PC-Compounds ::= {
{
id {
id cid 60367312
},
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
},
element {
s,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
21,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33
},
aid2 {
13,
17,
32,
12,
22,
8,
12,
13,
10,
13,
38,
20,
22,
46,
11,
34,
35,
10,
12,
16,
14,
17,
36,
37,
15,
39,
18,
22,
18,
40,
41,
42,
43,
20,
21,
24,
25,
23,
44,
45,
28,
29,
26,
47,
27,
48,
27,
49,
50,
30,
51,
31,
52,
33,
53,
33,
54,
55,
56,
57,
58
},
order {
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 124699, 10, -4 },
{ 150679, 10, -4 },
{ 107378, 10, -4 },
{ 72115, 10, -4 },
{ 116038, 10, -4 },
{ 107378, 10, -4 },
{ 63397, 10, -4 },
{ 124699, 10, -4 },
{ 98718, 10, -4 },
{ 98718, 10, -4 },
{ 133359, 10, -4 },
{ 107378, 10, -4 },
{ 116038, 10, -4 },
{ 89778, 10, -4 },
{ 80718, 10, -4 },
{ 89778, 10, -4 },
{ 142019, 10, -4 },
{ 80718, 10, -4 },
{ 46077, 10, -4 },
{ 54756, 10, -4 },
{ 46038, 10, -4 },
{ 72077, 10, -4 },
{ 37359, 10, -4 },
{ 37436, 10, -4 },
{ 54795, 10, -4 },
{ 37475, 10, -4 },
{ 46154, 10, -4 },
{ 28718, 10, -4 },
{ 3732, 10, -3 },
{ 20038, 10, -4 },
{ 28641, 10, -4 },
{ 15934, 10, -3 },
{ 2, 10, 0 },
{ 128684, 10, -4 },
{ 120713, 10, -4 },
{ 129374, 10, -4 },
{ 137344, 10, -4 },
{ 107378, 10, -4 },
{ 8985, 10, -3 },
{ 8985, 10, -3 },
{ 146004, 10, -4 },
{ 138034, 10, -4 },
{ 7536, 10, -3 },
{ 52148, 10, -4 },
{ 48136, 10, -4 },
{ 63373, 10, -4 },
{ 32055, 10, -4 },
{ 60176, 10, -4 },
{ 32117, 10, -4 },
{ 46178, 10, -4 },
{ 28742, 10, -4 },
{ 42678, 10, -4 },
{ 14681, 10, -4 },
{ 28617, 10, -4 },
{ 16244, 10, -3 },
{ 164709, 10, -4 },
{ 15624, 10, -3 },
{ 14619, 10, -4 }
},
y {
{ -9625, 10, -4 },
{ 5375, 10, -4 },
{ 20375, 10, -4 },
{ -19866, 10, -4 },
{ 5375, 10, -4 },
{ -9625, 10, -4 },
{ -49, 10, -2 },
{ 10375, 10, -4 },
{ 5375, 10, -4 },
{ -4625, 10, -4 },
{ 5375, 10, -4 },
{ 10375, 10, -4 },
{ -4625, 10, -4 },
{ -9972, 10, -4 },
{ -4833, 10, -4 },
{ 10722, 10, -4 },
{ 10375, 10, -4 },
{ 5583, 10, -4 },
{ -4967, 10, -4 },
{ -9933, 10, -4 },
{ 5033, 10, -4 },
{ -9866, 10, -4 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -19933, 10, -4 },
{ -2, 10, 0 },
{ -24966, 10, -4 },
{ 4967, 10, -4 },
{ 2, 10, 0 },
{ 9933, 10, -4 },
{ 24966, 10, -4 },
{ 10375, 10, -4 },
{ 19933, 10, -4 },
{ 15125, 10, -4 },
{ 15125, 10, -4 },
{ 626, 10, -4 },
{ 626, 10, -4 },
{ -15825, 10, -4 },
{ -16171, 10, -4 },
{ 16921, 10, -4 },
{ 15125, 10, -4 },
{ 15125, 10, -4 },
{ 8704, 10, -4 },
{ 398, 10, -3 },
{ 10868, 10, -4 },
{ 13, 10, -2 },
{ -6921, 10, -4 },
{ -23012, 10, -4 },
{ -2312, 10, -3 },
{ -31166, 10, -4 },
{ -1233, 10, -4 },
{ 2312, 10, -3 },
{ 6812, 10, -4 },
{ 31166, 10, -4 },
{ 5006, 10, -4 },
{ 13475, 10, -4 },
{ 15744, 10, -4 },
{ 23012, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
9,
9,
9,
10,
14,
15,
16,
19,
19,
20,
23,
23,
24,
25,
26,
28,
29,
30,
31
},
aid2 {
12,
13,
10,
13,
10,
12,
16,
14,
15,
18,
18,
20,
24,
25,
28,
29,
26,
27,
27,
30,
31,
33,
33
}
}
}
}
}
},
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 { 696, 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 4
},
{
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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B30004000000000000000000000000000000000003C60
C1000000000000B15000001E04100000000C08E1980633C083C004008C02255250008200002502
090888010864C888203AC0D5918421886A9702C8C9E71C88C08E40000040000200008000008000
040000000000000000'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 "N-(2-benzylphenyl)-3-(3-methoxypropyl)-4-oxo-2-thioxo-1H-q
uinazoline-7-carboxamide"
},
{
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 "3-(3-methoxypropyl)-4-oxo-N-[2-(phenylmethyl)phenyl]-2-sul
fanylidene-1H-quinazoline-7-carboxamide"
},
{
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 "N-(2-benzylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulf
anylidene-1H-quinazoline-7-carboxamide"
},
{
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 "N-(2-benzylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylide
ne-1H-quinazoline-7-carboxamide"
},
{
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 "3-(3-methoxypropyl)-4-oxidanylidene-N-[2-(phenylmethyl)phe
nyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide"
},
{
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 "N-(2-benzylphenyl)-4-keto-3-(3-methoxypropyl)-2-thioxo-1H-
quinazoline-7-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H25N3O3S/c1-32-15-7-14-29-25(31)21-13-12-20(17
-23(21)28-26(29)33)24(30)27-22-11-6-5-10-19(22)16-18-8-3-2-4-9-18/h2-6,8-13,17
H,7,14-16H2,1H3,(H,27,30)(H,28,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VIJAYSHQYCFLPW-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 { 42, 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 "459.16166284"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H25N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COCCCN1C(=O)C2=C(C=C(C=C2)C(=O)NC3=CC=CC=C3CC4=CC=CC=C4)NC
1=S"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COCCCN1C(=O)C2=C(C=C(C=C2)C(=O)NC3=CC=CC=C3CC4=CC=CC=C4)NC
1=S"
},
{
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 { 103, 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 "459.16166284"
}
},
count {
heavy-atom 33,
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
}
}
}