PC-Compounds ::= {
{
id {
id cid 69238354
},
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,
62,
63,
64,
65
},
element {
cl,
cl,
cl,
o,
n,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
28,
28,
29,
29,
30,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
63,
64,
65,
25,
30,
10,
12,
13,
11,
14,
42,
14,
24,
19,
24,
31,
34,
11,
36,
37,
38,
39,
16,
40,
41,
17,
18,
15,
19,
20,
43,
44,
45,
22,
46,
23,
47,
21,
25,
48,
26,
49,
27,
50,
27,
51,
28,
26,
52,
53,
29,
54,
31,
55,
56,
57,
58,
32,
33,
59,
35,
60,
35,
61,
62
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 28,
ltop 24,
lbottom 54,
right 29,
rtop 55,
rbottom 31,
parity opposite,
type planar
}
},
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,
62,
63,
64,
65
},
conformers {
{
x {
{ 126812, 10, -4 },
{ 126812, 10, -4 },
{ 48346, 10, -4 },
{ 14061, 10, -4 },
{ 66682, 10, -4 },
{ 49362, 10, -4 },
{ 58022, 10, -4 },
{ 49362, 10, -4 },
{ 84003, 10, -4 },
{ 58022, 10, -4 },
{ 58022, 10, -4 },
{ 75343, 10, -4 },
{ 66682, 10, -4 },
{ 49362, 10, -4 },
{ 40702, 10, -4 },
{ 84003, 10, -4 },
{ 58022, 10, -4 },
{ 75343, 10, -4 },
{ 40702, 10, -4 },
{ 31762, 10, -4 },
{ 31762, 10, -4 },
{ 58022, 10, -4 },
{ 75343, 10, -4 },
{ 58022, 10, -4 },
{ 22702, 10, -4 },
{ 22702, 10, -4 },
{ 66682, 10, -4 },
{ 66682, 10, -4 },
{ 75343, 10, -4 },
{ 5381, 10, -4 },
{ 84003, 10, -4 },
{ 92663, 10, -4 },
{ 101324, 10, -4 },
{ 92663, 10, -4 },
{ 101324, 10, -4 },
{ 51916, 10, -4 },
{ 55902, 10, -4 },
{ 64128, 10, -4 },
{ 60143, 10, -4 },
{ 79328, 10, -4 },
{ 71358, 10, -4 },
{ 43993, 10, -4 },
{ 80903, 10, -4 },
{ 89372, 10, -4 },
{ 87103, 10, -4 },
{ 52653, 10, -4 },
{ 80712, 10, -4 },
{ 31834, 10, -4 },
{ 31834, 10, -4 },
{ 52653, 10, -4 },
{ 80712, 10, -4 },
{ 17344, 10, -4 },
{ 66682, 10, -4 },
{ 66682, 10, -4 },
{ 75343, 10, -4 },
{ 8461, 10, -4 },
{ 0, 10, 0 },
{ 2302, 10, -4 },
{ 92663, 10, -4 },
{ 106693, 10, -4 },
{ 92663, 10, -4 },
{ 106693, 10, -4 },
{ 136812, 10, -4 },
{ 136812, 10, -4 },
{ 58346, 10, -4 }
},
y {
{ 51185, 10, -4 },
{ 76334, 10, -4 },
{ 0, 10, 0 },
{ 91107, 10, -4 },
{ 61349, 10, -4 },
{ 81349, 10, -4 },
{ 96349, 10, -4 },
{ 111349, 10, -4 },
{ 121349, 10, -4 },
{ 66349, 10, -4 },
{ 76349, 10, -4 },
{ 66349, 10, -4 },
{ 51349, 10, -4 },
{ 91349, 10, -4 },
{ 96349, 10, -4 },
{ 61349, 10, -4 },
{ 46349, 10, -4 },
{ 46349, 10, -4 },
{ 106349, 10, -4 },
{ 91002, 10, -4 },
{ 111695, 10, -4 },
{ 36349, 10, -4 },
{ 36349, 10, -4 },
{ 106349, 10, -4 },
{ 9614, 10, -3 },
{ 106557, 10, -4 },
{ 31349, 10, -4 },
{ 111349, 10, -4 },
{ 106349, 10, -4 },
{ 96074, 10, -4 },
{ 111349, 10, -4 },
{ 106349, 10, -4 },
{ 111349, 10, -4 },
{ 126349, 10, -4 },
{ 121349, 10, -4 },
{ 67425, 10, -4 },
{ 60523, 10, -4 },
{ 75272, 10, -4 },
{ 82175, 10, -4 },
{ 71098, 10, -4 },
{ 71098, 10, -4 },
{ 78249, 10, -4 },
{ 55979, 10, -4 },
{ 58249, 10, -4 },
{ 66718, 10, -4 },
{ 49449, 10, -4 },
{ 49449, 10, -4 },
{ 84802, 10, -4 },
{ 117895, 10, -4 },
{ 33249, 10, -4 },
{ 33249, 10, -4 },
{ 109678, 10, -4 },
{ 25149, 10, -4 },
{ 117549, 10, -4 },
{ 100149, 10, -4 },
{ 101455, 10, -4 },
{ 99153, 10, -4 },
{ 90692, 10, -4 },
{ 100149, 10, -4 },
{ 108249, 10, -4 },
{ 132549, 10, -4 },
{ 124449, 10, -4 },
{ 51185, 10, -4 },
{ 76334, 10, -4 },
{ 0, 10, 0 }
},
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 {
7,
7,
8,
8,
9,
9,
13,
13,
14,
15,
15,
17,
18,
19,
20,
21,
22,
23,
25,
31,
32,
33,
34
},
aid2 {
14,
24,
19,
24,
31,
34,
17,
18,
15,
19,
20,
22,
23,
21,
25,
26,
27,
27,
26,
32,
33,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 566, 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 6
},
{
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 4
},
{
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 9
},
{
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 '00000371E07BA0000600000000000000000000000000000000003C78
81000000000000B1FC00001E00100000000C0CC19F063FF6F7C81400A003366764008288293122
A009D8A03E6C988C6EE2C4F9DB9434286CD013C8E827B0C0100E00400100000200000080020000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-ethyl-N-[6-methoxy-2-[(E)-2-(2-pyridyl)vinyl]quinazolin-4-yl]-N
'-phenyl-ethane-1,2-diamine;trihydrochloride"
},
{
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 "N
'-ethyl-N-[6-methoxy-2-[(E)-2-(2-pyridinyl)ethenyl]-4-quinazolinyl]-N
'-phenylethane-1,2-diamine;trihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N'-ethyl-N-[6-methoxy-2-[(E)-2-p
yridin-2-ylethenyl]quinazolin-4-yl]-N'-phenylethane-1,2-diamine;tr
ihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-ethyl-N-[6-methoxy-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-yl]-N
'-phenylethane-1,2-diamine;trihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-ethyl-N-[6-methoxy-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-yl]-N
'-phenyl-ethane-1,2-diamine;trihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethyl-[2-[[6-methoxy-2-[(E)-2-(2-pyridyl)vinyl]quinazolin-
4-yl]amino]ethyl]-phenyl-amine;trihydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H27N5O.3ClH/c1-3-31(21-10-5-4-6-11-21)18-17-28
-26-23-19-22(32-2)13-14-24(23)29-25(30-26)15-12-20-9-7-8-16-27-20;;;/h4-16,19H
,3,17-18H2,1-2H3,(H,28,29,30);3*1H/b15-12+;;;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GDIVQWZQUBDWTA-QLQDMIFISA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "533.151594"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H30Cl3N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "534.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CCNC1=NC(=NC2=C1C=C(C=C2)OC)C=CC3=CC=CC=N3)C4=CC=CC=C4
.Cl.Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CCNC1=NC(=NC2=C1C=C(C=C2)OC)/C=C/C3=CC=CC=N3)C4=CC=CC=
C4.Cl.Cl.Cl"
},
{
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 { 632, 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 "533.151594"
}
},
count {
heavy-atom 35,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}