PC-Compounds ::= {
{
id {
id cid 19063105
},
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,
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25,
26,
27,
28,
29,
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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,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
element {
cl,
cl,
o,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
31,
33,
33,
34,
34,
35,
37,
37,
37,
38,
38,
38
},
aid2 {
77,
78,
22,
31,
35,
37,
36,
38,
73,
74,
75,
76,
14,
15,
18,
16,
17,
20,
21,
26,
27,
26,
29,
26,
32,
32,
65,
66,
16,
39,
40,
17,
41,
42,
43,
44,
45,
46,
19,
47,
48,
21,
49,
50,
22,
23,
51,
52,
24,
25,
53,
28,
54,
28,
55,
56,
57,
58,
59,
30,
33,
32,
34,
60,
61,
62,
35,
63,
36,
64,
36,
67,
68,
69,
70,
71,
72
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
conformers {
{
x {
{ 0, 10, 0 },
{ 10011, 10, -3 },
{ 148757, 10, -4 },
{ 44173, 10, -4 },
{ 44173, 10, -4 },
{ 10511, 10, -3 },
{ 10511, 10, -3 },
{ 131436, 10, -4 },
{ 148757, 10, -4 },
{ 96795, 10, -4 },
{ 79474, 10, -4 },
{ 88135, 10, -4 },
{ 79474, 10, -4 },
{ 131436, 10, -4 },
{ 140096, 10, -4 },
{ 140096, 10, -4 },
{ 148757, 10, -4 },
{ 122776, 10, -4 },
{ 114116, 10, -4 },
{ 157417, 10, -4 },
{ 105455, 10, -4 },
{ 157417, 10, -4 },
{ 166077, 10, -4 },
{ 166077, 10, -4 },
{ 174737, 10, -4 },
{ 88135, 10, -4 },
{ 96795, 10, -4 },
{ 174737, 10, -4 },
{ 70814, 10, -4 },
{ 70814, 10, -4 },
{ 148757, 10, -4 },
{ 79474, 10, -4 },
{ 61875, 10, -4 },
{ 61875, 10, -4 },
{ 52814, 10, -4 },
{ 52814, 10, -4 },
{ 44212, 10, -4 },
{ 35494, 10, -4 },
{ 129315, 10, -4 },
{ 12533, 10, -3 },
{ 136111, 10, -4 },
{ 144082, 10, -4 },
{ 144082, 10, -4 },
{ 136111, 10, -4 },
{ 150877, 10, -4 },
{ 154862, 10, -4 },
{ 11879, 10, -3 },
{ 126761, 10, -4 },
{ 118101, 10, -4 },
{ 11013, 10, -3 },
{ 10147, 10, -3 },
{ 109441, 10, -4 },
{ 166077, 10, -4 },
{ 166077, 10, -4 },
{ 180107, 10, -4 },
{ 102995, 10, -4 },
{ 96795, 10, -4 },
{ 90595, 10, -4 },
{ 180107, 10, -4 },
{ 154957, 10, -4 },
{ 148757, 10, -4 },
{ 142557, 10, -4 },
{ 61946, 10, -4 },
{ 61946, 10, -4 },
{ 84844, 10, -4 },
{ 74105, 10, -4 },
{ 50412, 10, -4 },
{ 44236, 10, -4 },
{ 38012, 10, -4 },
{ 38573, 10, -4 },
{ 30112, 10, -4 },
{ 32414, 10, -4 },
{ 110479, 10, -4 },
{ 9974, 10, -3 },
{ 110479, 10, -4 },
{ 9974, 10, -3 },
{ 1, 10, 0 },
{ 11011, 10, -3 }
},
y {
{ 74847, 10, -4 },
{ 0, 10, 0 },
{ 88241, 10, -4 },
{ 58482, 10, -4 },
{ 37999, 10, -4 },
{ 124553, 10, -4 },
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{ 68241, 10, -4 },
{ 58241, 10, -4 },
{ 58241, 10, -4 },
{ 43241, 10, -4 },
{ 28241, 10, -4 },
{ 68241, 10, -4 },
{ 53241, 10, -4 },
{ 73241, 10, -4 },
{ 58241, 10, -4 },
{ 53241, 10, -4 },
{ 58241, 10, -4 },
{ 73241, 10, -4 },
{ 53241, 10, -4 },
{ 83241, 10, -4 },
{ 68241, 10, -4 },
{ 88241, 10, -4 },
{ 73241, 10, -4 },
{ 53241, 10, -4 },
{ 68241, 10, -4 },
{ 83241, 10, -4 },
{ 53241, 10, -4 },
{ 43241, 10, -4 },
{ 98241, 10, -4 },
{ 38241, 10, -4 },
{ 58587, 10, -4 },
{ 37894, 10, -4 },
{ 53449, 10, -4 },
{ 43032, 10, -4 },
{ 68482, 10, -4 },
{ 42966, 10, -4 },
{ 74067, 10, -4 },
{ 67164, 10, -4 },
{ 48491, 10, -4 },
{ 48491, 10, -4 },
{ 7799, 10, -3 },
{ 7799, 10, -3 },
{ 52415, 10, -4 },
{ 59317, 10, -4 },
{ 48491, 10, -4 },
{ 48491, 10, -4 },
{ 6299, 10, -3 },
{ 6299, 10, -3 },
{ 48491, 10, -4 },
{ 48491, 10, -4 },
{ 62041, 10, -4 },
{ 94441, 10, -4 },
{ 70141, 10, -4 },
{ 68241, 10, -4 },
{ 74441, 10, -4 },
{ 68241, 10, -4 },
{ 86341, 10, -4 },
{ 98241, 10, -4 },
{ 104441, 10, -4 },
{ 98241, 10, -4 },
{ 64787, 10, -4 },
{ 31694, 10, -4 },
{ 25141, 10, -4 },
{ 25141, 10, -4 },
{ 68458, 10, -4 },
{ 74682, 10, -4 },
{ 68506, 10, -4 },
{ 48347, 10, -4 },
{ 46045, 10, -4 },
{ 37584, 10, -4 },
{ 127653, 10, -4 },
{ 127653, 10, -4 },
{ 152794, 10, -4 },
{ 152794, 10, -4 },
{ 74847, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
20,
20,
22,
23,
24,
25,
29,
29,
30,
30,
33,
34,
35
},
aid2 {
26,
29,
26,
32,
22,
23,
24,
25,
28,
28,
30,
33,
32,
34,
35,
36,
36
}
}
}
}
}
},
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 { 607, 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 11
},
{
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 5
},
{
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 9
},
{
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 '00000371F07BB8000600000000000000000000000000000000003C78
81000000000000B1F400001E00100800000C0CC19E0633F6F7481400A003266264008288292122
A00998203FEC988F6EA2C4F9DB95342A6EC01BDAE827B0D0130E20400102000250004080020400
04A000000000000000'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 "6,7-dimethoxy-N2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pro
pyl]-N2-methyl-quinazoline-2,4-diamine;dihydrate;dihydrochloride"
},
{
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 "6,7-dimethoxy-N2-[3-[4-(2-methoxyphenyl)-1-piperazinyl]pro
pyl]-N2-methylquinazoline-2,4-diamine;dihydrate;dihydrochloride"
},
{
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 "6,7-dimethoxy-2-N-[3-[4-(2-methoxyphenyl)piperazin-
1-yl]propyl]-2-N-methylquinazoline-2,4-diamine;dihydrate;dihydrochloride"
},
{
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 "6,7-dimethoxy-2-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pr
opyl]-2-N-methylquinazoline-2,4-diamine;dihydrate;dihydrochloride"
},
{
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 "6,7-dimethoxy-N2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]pro
pyl]-N2-methyl-quinazoline-2,4-diamine;dihydrate;dihydrochloride"
},
{
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-amino-6,7-dimethoxy-quinazolin-2-yl)-[3-[4-(2-methoxyph
enyl)piperazino]propyl]-methyl-amine;dihydrate;dihydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H34N6O3.2ClH.2H2O/c1-29(25-27-19-17-23(34-4)22
(33-3)16-18(19)24(26)28-25)10-7-11-30-12-14-31(15-13-30)20-8-5-6-9-21(20)32-2;
;;;/h5-6,8-9,16-17H,7,10-15H2,1-4H3,(H2,26,27,28);2*1H;2*1H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CLRAUHCPTLQXJC-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 "574.2437238"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H40Cl2N6O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "575.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(CCCN1CCN(CC1)C2=CC=CC=C2OC)C3=NC4=CC(=C(C=C4C(=N3)N)OC)
OC.O.O.Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(CCCN1CCN(CC1)C2=CC=CC=C2OC)C3=NC4=CC(=C(C=C4C(=N3)N)OC)
OC.O.O.Cl.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 { 912, 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 "574.2437238"
}
},
count {
heavy-atom 38,
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 5,
tautomers -1
}
}
}