PC-Compounds ::= {
{
id {
id cid 70666064
},
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
},
element {
cl,
cl,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
15,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
26,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
16,
23,
22,
28,
25,
29,
10,
12,
13,
9,
19,
35,
13,
27,
18,
27,
10,
11,
30,
31,
32,
16,
17,
15,
33,
34,
14,
18,
20,
36,
37,
38,
24,
23,
39,
21,
40,
41,
42,
22,
43,
25,
44,
25,
26,
26,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 11,
below 30,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 7172, 10, -3 },
{ 10659, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 63465, 10, -4 },
{ 63233, 10, -4 },
{ 72641, 10, -4 },
{ 6358, 10, -3 },
{ 71951, 10, -4 },
{ 72067, 10, -4 },
{ 80553, 10, -4 },
{ 54747, 10, -4 },
{ 6358, 10, -3 },
{ 54641, 10, -4 },
{ 46146, 10, -4 },
{ 80437, 10, -4 },
{ 8927, 10, -3 },
{ 54641, 10, -4 },
{ 63118, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 97872, 10, -4 },
{ 89039, 10, -4 },
{ 3732, 10, -3 },
{ 97757, 10, -4 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 66618, 10, -4 },
{ 7816, 10, -3 },
{ 74254, 10, -4 },
{ 50707, 10, -4 },
{ 58677, 10, -4 },
{ 579, 10, -2 },
{ 49307, 10, -4 },
{ 40812, 10, -4 },
{ 42984, 10, -4 },
{ 89342, 10, -4 },
{ 56918, 10, -4 },
{ 63046, 10, -4 },
{ 69318, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 88967, 10, -4 },
{ 10309, 10, -3 },
{ 77998, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 }
},
y {
{ -37622, 10, -4 },
{ -18024, 10, -4 },
{ 7822, 10, -4 },
{ 27822, 10, -4 },
{ -2524, 10, -4 },
{ -22523, 10, -4 },
{ 12614, 10, -4 },
{ 28169, 10, -4 },
{ -17623, 10, -4 },
{ -7624, 10, -4 },
{ -22723, 10, -4 },
{ -7423, 10, -4 },
{ 7475, 10, -4 },
{ 12822, 10, -4 },
{ -2324, 10, -4 },
{ -32722, 10, -4 },
{ -17823, 10, -4 },
{ 22822, 10, -4 },
{ -32522, 10, -4 },
{ 7822, 10, -4 },
{ 27822, 10, -4 },
{ 12822, 10, -4 },
{ -22923, 10, -4 },
{ -37822, 10, -4 },
{ 22822, 10, -4 },
{ -32922, 10, -4 },
{ 2303, 10, -3 },
{ 12822, 10, -4 },
{ 37822, 10, -4 },
{ -14461, 10, -4 },
{ -8771, 10, -4 },
{ -1823, 10, -4 },
{ -12126, 10, -4 },
{ -12219, 10, -4 },
{ -19361, 10, -4 },
{ 301, 10, -3 },
{ 838, 10, -4 },
{ -7657, 10, -4 },
{ -11624, 10, -4 },
{ -3245, 10, -3 },
{ -38722, 10, -4 },
{ -32594, 10, -4 },
{ 1622, 10, -4 },
{ 34022, 10, -4 },
{ -44022, 10, -4 },
{ -36084, 10, -4 },
{ 26151, 10, -4 },
{ 18191, 10, -4 },
{ 15922, 10, -4 },
{ 7453, 10, -4 },
{ 37822, 10, -4 },
{ 44022, 10, -4 },
{ 37822, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
11,
11,
13,
14,
14,
16,
17,
18,
20,
21,
22,
23,
24
},
aid2 {
13,
27,
18,
27,
10,
16,
17,
14,
18,
20,
24,
23,
21,
22,
25,
25,
26,
26
}
}
}
}
}
},
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 { 503, 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 1
},
{
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 8
},
{
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 '00000371E07BB0000600000000000000000000000000000000003C60
80000000000000B1F400001E02100000000C2EC19E2637F6F7C81400A003266364008288293127
A009D8A03EEE988D6EA2C5FBDB94342A6ED01BCAE827B0D0930E20401122000340004080224400
068000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-(2,5-dichlorophenyl)-N'-(6,7-dimethoxyquinazolin-4-yl)-N
'-ethyl-N-methyl-ethane-1,2-diamine"
},
{
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 "1-(2,5-dichlorophenyl)-N'-(6,7-dimethoxy-4-quinazolinyl)-N
'-ethyl-N-methylethane-1,2-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-(2,5-dichlorophenyl)-N'-(6,7-dimethoxyquinaz
olin-4-yl)-N'-ethyl-N-methylethane-1,2-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-(2,5-dichlorophenyl)-N'-(6,7-dimethoxyquinazolin-4-yl)-N
'-ethyl-N-methylethane-1,2-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[2,5-bis(chloranyl)phenyl]-N
'-(6,7-dimethoxyquinazolin-4-yl)-N'-ethyl-N-methyl-ethane-1,2-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2-(2,5-dichlorophenyl)-2-(methylamino)ethyl]-(6,7-dimetho
xyquinazolin-4-yl)-ethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H24Cl2N4O2/c1-5-27(11-18(24-2)14-8-13(22)6-7-1
6(14)23)21-15-9-19(28-3)20(29-4)10-17(15)25-12-26-21/h6-10,12,18,24H,5,11H2,1-
4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WVAPPASODDWHNF-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 { 47, 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 "434.1276314"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H24Cl2N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "435.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC(C1=C(C=CC(=C1)Cl)Cl)NC)C2=NC=NC3=CC(=C(C=C32)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC(C1=C(C=CC(=C1)Cl)Cl)NC)C2=NC=NC3=CC(=C(C=C32)OC)OC"
},
{
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 { 595, 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 "434.1276314"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}