PC-Compounds ::= {
{
id {
id cid 68696294
},
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,
66
},
element {
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,
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,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
26,
27,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
19,
31,
24,
32,
25,
10,
16,
43,
11,
17,
16,
22,
17,
47,
48,
20,
22,
25,
28,
54,
11,
12,
33,
13,
34,
14,
35,
36,
15,
37,
38,
15,
39,
40,
41,
42,
18,
19,
20,
21,
44,
45,
23,
24,
46,
25,
26,
49,
26,
50,
28,
29,
30,
51,
52,
53,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single
}
},
stereo {
tetrahedral {
center 10,
above 4,
top 12,
bottom 11,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 10,
bottom 13,
below 34,
parity clockwise,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 2868, 10, -3 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 3732, 10, -3 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 96067, 10, -4 },
{ 92082, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 58611, 10, -4 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 46453, 10, -4 },
{ 5532, 10, -3 },
{ 49951, 10, -4 },
{ 46453, 10, -4 },
{ 31963, 10, -4 },
{ 84592, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 75932, 10, -4 },
{ 101722, 10, -4 },
{ 103991, 10, -4 },
{ 95522, 10, -4 },
{ 84401, 10, -4 },
{ 75932, 10, -4 },
{ 78201, 10, -4 },
{ 78201, 10, -4 },
{ 86671, 10, -4 },
{ 84401, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ -5, 10, 0 },
{ 4758, 10, -4 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -35, 10, -1 },
{ 1, 10, 0 },
{ -4, 10, 0 },
{ 2, 10, 0 },
{ 4653, 10, -4 },
{ 2, 10, 0 },
{ 25347, 10, -4 },
{ 9792, 10, -4 },
{ 25, 10, -1 },
{ 20208, 10, -4 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ -55, 10, -1 },
{ 9725, 10, -4 },
{ -38, 10, -2 },
{ -262, 10, -2 },
{ -251, 10, -4 },
{ -251, 10, -4 },
{ -2975, 10, -3 },
{ -2975, 10, -3 },
{ -11077, 10, -4 },
{ -4174, 10, -4 },
{ -25826, 10, -4 },
{ -18923, 10, -4 },
{ -81, 10, -2 },
{ -41077, 10, -4 },
{ -34174, 10, -4 },
{ -1546, 10, -4 },
{ -462, 10, -2 },
{ -369, 10, -2 },
{ 31546, 10, -4 },
{ 23329, 10, -4 },
{ 469, 10, -2 },
{ 34174, 10, -4 },
{ 41077, 10, -4 },
{ 381, 10, -2 },
{ 49631, 10, -4 },
{ 581, 10, -2 },
{ 60369, 10, -4 },
{ 60369, 10, -4 },
{ 581, 10, -2 },
{ 49631, 10, -4 },
{ -60369, 10, -4 },
{ -581, 10, -2 },
{ -49631, 10, -4 },
{ 15106, 10, -4 },
{ 12804, 10, -4 },
{ 4344, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
10,
11,
16,
18,
18,
20,
21,
23,
24
},
aid2 {
16,
22,
20,
22,
4,
5,
18,
20,
21,
23,
24,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 631, 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 7
},
{
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 3
},
{
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 '00000371F07BB0000000000000000000000000000000000000003C60
80000000000000B1F000001E00100000000D2CE19F0633F6F6C81400A803277274048288292322
A00998A0BE6C988E6EA2C4F9FB9534286CD613C8E827B0C0100E00400100000200000080020000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(1S,2R)-2-[(1-amino-2-methoxy-ethylidene)amino]cyclohe
xyl]amino]-N-isobutyl-6-methoxy-quinazoline-2-carboxamide"
},
{
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 "4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohex
yl]amino]-6-methoxy-N-(2-methylpropyl)-2-quinazolinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)
amino]cyclohexyl]amino]-6-methoxy-N-(2-methylpropyl)quinazoline-2-carbo
xamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(1S,2R)-2-[(1-amino-2-methoxyethylidene)amino]cyclohex
yl]amino]-6-methoxy-N-(2-methylpropyl)quinazoline-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(1S,2R)-2-[(1-azanyl-2-methoxy-ethylidene)amino]cycloh
exyl]amino]-6-methoxy-N-(2-methylpropyl)quinazoline-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[[(1S,2R)-2-[(1-amino-2-methoxy-ethylidene)amino]cyclohe
xyl]amino]-N-isobutyl-6-methoxy-quinazoline-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H34N6O3/c1-14(2)12-25-23(30)22-27-17-10-9-15(3
2-4)11-16(17)21(29-22)28-19-8-6-5-7-18(19)26-20(24)13-31-3/h9-11,14,18-19H,5-8
,12-13H2,1-4H3,(H2,24,26)(H,25,30)(H,27,28,29)/t18-,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QPWVYBCLWZKJML-MOPGFXCFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.26923897"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H34N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CNC(=O)C1=NC2=C(C=C(C=C2)OC)C(=N1)NC3CCCCC3N=C(COC)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CNC(=O)C1=NC2=C(C=C(C=C2)OC)C(=N1)N[C@H]3CCCC[C@H]3N=
C(COC)N"
},
{
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 { 124, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.26923897"
}
},
count {
heavy-atom 32,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}