PC-Compounds ::= {
{
id {
id cid 71166195
},
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
},
element {
o,
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,
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,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
22,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
19,
22,
20,
24,
8,
9,
10,
10,
21,
14,
21,
21,
23,
23,
25,
55,
11,
32,
33,
12,
34,
35,
13,
16,
36,
37,
17,
38,
39,
14,
15,
18,
19,
40,
41,
42,
43,
44,
45,
46,
20,
47,
20,
49,
50,
51,
48,
52,
53,
54,
26,
28,
27,
56,
29,
31,
30,
57,
30,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 21,
right 23,
rtop 7,
rbottom 48,
parity any,
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
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 28718, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 107282, 10, -4 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 532, 10, -2 },
{ 49215, 10, -4 },
{ 66535, 10, -4 },
{ 7052, 10, -3 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 46453, 10, -4 },
{ 78201, 10, -4 },
{ 86671, 10, -4 },
{ 84401, 10, -4 },
{ 4356, 10, -3 },
{ 41291, 10, -4 },
{ 4976, 10, -3 },
{ 46453, 10, -4 },
{ 75932, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 },
{ 95331, 10, -4 },
{ 103991, 10, -4 },
{ 75932, 10, -4 },
{ 89962, 10, -4 },
{ 75932, 10, -4 },
{ 110382, 10, -4 },
{ 112651, 10, -4 },
{ 104182, 10, -4 }
},
y {
{ -17742, 10, -4 },
{ 2742, 10, -4 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -17847, 10, -4 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ 2847, 10, -4 },
{ -12708, 10, -4 },
{ -2292, 10, -4 },
{ -25, 10, -2 },
{ -12775, 10, -4 },
{ 125, 10, -2 },
{ 12741, 10, -4 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ -33577, 10, -4 },
{ -26674, 10, -4 },
{ -26674, 10, -4 },
{ -33577, 10, -4 },
{ -41423, 10, -4 },
{ -48326, 10, -4 },
{ -48326, 10, -4 },
{ -41423, 10, -4 },
{ -24046, 10, -4 },
{ -52869, 10, -4 },
{ -506, 10, -2 },
{ -42131, 10, -4 },
{ -42131, 10, -4 },
{ -506, 10, -2 },
{ -52869, 10, -4 },
{ 9046, 10, -4 },
{ 156, 10, -2 },
{ -7394, 10, -4 },
{ -9696, 10, -4 },
{ -18156, 10, -4 },
{ 12718, 10, -4 },
{ 18941, 10, -4 },
{ 12765, 10, -4 },
{ 144, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ 537, 10, -2 },
{ 456, 10, -2 },
{ 42131, 10, -4 },
{ 506, 10, -2 },
{ 52869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
10,
13,
13,
14,
15,
18,
19,
25,
25,
26,
27,
28,
29
},
aid2 {
10,
21,
14,
21,
23,
13,
14,
15,
18,
19,
20,
20,
26,
28,
27,
29,
30,
30
}
}
}
}
}
},
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 { 542, 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 10
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C60
80000000000000B1F400001E00100000000C0CC19E0633F6F7C81400A003266364008288292122
A00998A03EEC988D2EA2C4F9DB84342A6ED01BCAE827B0D0130E20400142000240004080028400
048000000000000000'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
'-[4-(dipropylamino)-6,7-dimethoxy-quinazolin-2-yl]-N-(m-tolyl)formamidine"
},
{
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
'-[4-(dipropylamino)-6,7-dimethoxy-2-quinazolinyl]-N-(3-methylphenyl)methanimi
damide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N'-[4-(dipropylamino)-6,7-dimethoxyquinazolin-
2-yl]-N-(3-methylphenyl)methanimidamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[4-(dipropylamino)-6,7-dimethoxyquinazolin-2-yl]-N-(3-methylphenyl)methanimi
damide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[4-(dipropylamino)-6,7-dimethoxy-quinazolin-2-yl]-N-(3-methylphenyl)methanim
idamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[4-(dipropylamino)-6,7-dimethoxy-quinazolin-2-yl]-N-(m-tolyl)formamidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H31N5O2/c1-6-11-29(12-7-2)23-19-14-21(30-4)22(
31-5)15-20(19)27-24(28-23)26-16-25-18-10-8-9-17(3)13-18/h8-10,13-16H,6-7,11-12
H2,1-5H3,(H,25,26,27,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "TZPWEGLTEURWKW-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 { 55, 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 "421.24777525"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H31N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "421.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCN(CCC)C1=NC(=NC2=CC(=C(C=C21)OC)OC)N=CNC3=CC=CC(=C3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCN(CCC)C1=NC(=NC2=CC(=C(C=C21)OC)OC)N=CNC3=CC=CC(=C3)C"
},
{
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 { 719, 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 "421.24777525"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}