PC-Compounds ::= {
{
id {
id cid 69022111
},
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
},
element {
o,
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,
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,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
26,
27,
28,
28,
28
},
aid2 {
16,
18,
16,
26,
28,
9,
15,
39,
10,
16,
40,
15,
24,
19,
24,
24,
53,
54,
10,
11,
29,
12,
30,
13,
31,
32,
14,
33,
34,
14,
35,
36,
37,
38,
17,
19,
20,
21,
22,
23,
25,
26,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
27,
51,
27,
52,
55,
56,
57
},
order {
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 10,
bottom 11,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 9,
bottom 12,
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,
54,
55,
56,
57
},
conformers {
{
x {
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 2868, 10, -3 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 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 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 5532, 10, -3 },
{ 4532, 10, -3 },
{ 6532, 10, -3 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 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 },
{ 58611, 10, -4 },
{ 46453, 10, -4 },
{ 4912, 10, -3 },
{ 5532, 10, -3 },
{ 6152, 10, -3 },
{ 4532, 10, -3 },
{ 3912, 10, -3 },
{ 4532, 10, -3 },
{ 6532, 10, -3 },
{ 7152, 10, -3 },
{ 6532, 10, -3 },
{ 46453, 10, -4 },
{ 31963, 10, -4 },
{ 81301, 10, -4 },
{ 86671, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ -256, 10, -2 },
{ -256, 10, -2 },
{ 19158, 10, -4 },
{ 94, 10, -2 },
{ -106, 10, -2 },
{ 244, 10, -2 },
{ 394, 10, -2 },
{ 394, 10, -2 },
{ 44, 10, -2 },
{ -56, 10, -2 },
{ 94, 10, -2 },
{ -106, 10, -2 },
{ 44, 10, -2 },
{ -56, 10, -2 },
{ 194, 10, -2 },
{ -206, 10, -2 },
{ 244, 10, -2 },
{ -356, 10, -2 },
{ 344, 10, -2 },
{ 19053, 10, -4 },
{ -456, 10, -2 },
{ -356, 10, -2 },
{ -356, 10, -2 },
{ 344, 10, -2 },
{ 39747, 10, -4 },
{ 24192, 10, -4 },
{ 34608, 10, -4 },
{ 24125, 10, -4 },
{ 106, 10, -2 },
{ -118, 10, -2 },
{ 1415, 10, -3 },
{ 1415, 10, -3 },
{ -1535, 10, -3 },
{ -1535, 10, -3 },
{ 3323, 10, -4 },
{ 10226, 10, -4 },
{ -11426, 10, -4 },
{ -4523, 10, -4 },
{ 63, 10, -2 },
{ -75, 10, -2 },
{ 12854, 10, -4 },
{ -456, 10, -2 },
{ -518, 10, -2 },
{ -456, 10, -2 },
{ -294, 10, -2 },
{ -356, 10, -2 },
{ -418, 10, -2 },
{ -418, 10, -2 },
{ -356, 10, -2 },
{ -294, 10, -2 },
{ 45946, 10, -4 },
{ 37729, 10, -4 },
{ 456, 10, -2 },
{ 363, 10, -2 },
{ 29506, 10, -4 },
{ 27204, 10, -4 },
{ 18744, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
10,
15,
17,
17,
19,
20,
25,
26
},
aid2 {
15,
24,
19,
24,
4,
5,
17,
19,
20,
25,
26,
27,
27
}
}
}
}
}
},
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 { 527, 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 6
},
{
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
80000000000000B1F000001E00100000000C6CC19E0633FEF6C81400A80326627C008288292122
A00998A03E6C998C6EA2C4F9DB9C34286CD613C8E827B0C0100E00400100000200000080020000
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 "tert-butyl
N-[2-[(2-amino-6-methoxy-quinazolin-4-yl)amino]cyclohexyl]carbamate"
},
{
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-[2-[(2-amino-6-methoxy-4-quinazolinyl)amino]cyclohexyl]c
arbamic acid tert-butyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
N-[2-[(2-amino-6-methoxyquinazolin-4-yl)amino]cyclohexyl]carbamate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
N-[2-[(2-amino-6-methoxyquinazolin-4-yl)amino]cyclohexyl]carbamate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
N-[2-[(2-azanyl-6-methoxy-quinazolin-4-yl)amino]cyclohexyl]carbamate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-[(2-amino-6-methoxy-quinazolin-4-yl)amino]cyclohexyl]
carbamic acid tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H29N5O3/c1-20(2,3)28-19(26)24-16-8-6-5-7-15(16
)22-17-13-11-12(27-4)9-10-14(13)23-18(21)25-17/h9-11,15-16H,5-8H2,1-4H3,(H,24,
26)(H3,21,22,23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IDOQDDRJCTUEIQ-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 { 35, 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 "387.22703980"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H29N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)OC(=O)NC1CCCCC1NC2=NC(=NC3=C2C=C(C=C3)OC)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)(C)OC(=O)NC1CCCCC1NC2=NC(=NC3=C2C=C(C=C3)OC)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 { 111, 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 "387.22703980"
}
},
count {
heavy-atom 28,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}