PC-Compounds ::= {
{
id {
id cid 67718134
},
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
},
element {
cl,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
46,
17,
27,
8,
14,
29,
10,
13,
31,
8,
10,
9,
10,
8,
9,
11,
12,
15,
28,
16,
30,
17,
18,
19,
20,
16,
32,
33,
21,
22,
34,
24,
35,
25,
36,
23,
37,
23,
38,
39,
26,
40,
26,
41,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 100832, 10, -4 },
{ 66659, 10, -4 },
{ 32018, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 32018, 10, -4 },
{ 23358, 10, -4 },
{ 32018, 10, -4 },
{ 23358, 10, -4 },
{ 40678, 10, -4 },
{ 14418, 10, -4 },
{ 14418, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 5357, 10, -4 },
{ 5357, 10, -4 },
{ 57998, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 57998, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 57998, 10, -4 },
{ 75319, 10, -4 },
{ 1449, 10, -3 },
{ 26648, 10, -4 },
{ 1449, 10, -3 },
{ 54708, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 35309, 10, -4 },
{ 49338, 10, -4 },
{ 35309, 10, -4 },
{ 63368, 10, -4 },
{ 35309, 10, -4 },
{ 49338, 10, -4 },
{ 63368, 10, -4 },
{ 49338, 10, -4 },
{ 63368, 10, -4 },
{ 78419, 10, -4 },
{ 80688, 10, -4 },
{ 72219, 10, -4 },
{ 110832, 10, -4 }
},
y {
{ 43682, 10, -4 },
{ 662, 10, -2 },
{ 262, 10, -2 },
{ 562, 10, -2 },
{ 412, 10, -2 },
{ 562, 10, -2 },
{ 412, 10, -2 },
{ 362, 10, -2 },
{ 512, 10, -2 },
{ 512, 10, -2 },
{ 35853, 10, -4 },
{ 56547, 10, -4 },
{ 662, 10, -2 },
{ 212, 10, -2 },
{ 40992, 10, -4 },
{ 51408, 10, -4 },
{ 712, 10, -2 },
{ 712, 10, -2 },
{ 262, 10, -2 },
{ 112, 10, -2 },
{ 812, 10, -2 },
{ 812, 10, -2 },
{ 862, 10, -2 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 112, 10, -2 },
{ 712, 10, -2 },
{ 29654, 10, -4 },
{ 231, 10, -2 },
{ 62746, 10, -4 },
{ 531, 10, -2 },
{ 37871, 10, -4 },
{ 54529, 10, -4 },
{ 681, 10, -2 },
{ 324, 10, -2 },
{ 81, 10, -2 },
{ 843, 10, -2 },
{ 843, 10, -2 },
{ 924, 10, -2 },
{ 243, 10, -2 },
{ 0, 10, 0 },
{ 81, 10, -2 },
{ 65831, 10, -4 },
{ 743, 10, -2 },
{ 76569, 10, -4 },
{ 43682, 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,
7,
7,
7,
9,
11,
12,
13,
13,
14,
14,
15,
17,
18,
19,
20,
21,
22,
24,
25
},
aid2 {
8,
10,
9,
10,
8,
9,
11,
12,
15,
16,
17,
18,
19,
20,
16,
21,
22,
24,
25,
23,
23,
26,
26
}
}
}
}
}
},
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 { 428, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 5
},
{
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 '00000371E07BA0000400000000000000000000000000000000003C60
C1000000000000B1F400001E00100000000C0C819E0233F6F6C81400A003266264008288292122
A0099820376C988E2EE2C4F9DB8534286CD013D8E82790C0000E00000000000210000000000000
042000000000000000'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 "N2-(2-methoxyphenyl)-N4-phenyl-quinazoline-2,4-diamine;hyd
rochloride"
},
{
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 "N2-(2-methoxyphenyl)-N4-phenylquinazoline-2,4-diamine;hydr
ochloride"
},
{
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-N-(2-methoxyphenyl)-4-N-phenylquinazoline-
2,4-diamine;hydrochloride"
},
{
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-N-(2-methoxyphenyl)-4-N-phenylquinazoline-2,4-diamine;hy
drochloride"
},
{
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 "N2-(2-methoxyphenyl)-N4-phenyl-quinazoline-2,4-diamine;hyd
rochloride"
},
{
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 "(4-anilinoquinazolin-2-yl)-(2-methoxyphenyl)amine;hydrochl
oride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H18N4O.ClH/c1-26-19-14-8-7-13-18(19)24-21-23-1
7-12-6-5-11-16(17)20(25-21)22-15-9-3-2-4-10-15;/h2-14H,1H3,(H2,22,23,24,25);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SRBXPTYQGBUEJL-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "378.1247389"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H19ClN4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "378.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=CC=C1NC2=NC3=CC=CC=C3C(=N2)NC4=CC=CC=C4.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=CC=C1NC2=NC3=CC=CC=C3C(=N2)NC4=CC=CC=C4.Cl"
},
{
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 { 591, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "378.1247389"
}
},
count {
heavy-atom 27,
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 2,
tautomers -1
}
}
}