PC-Compounds ::= {
{
id {
id cid 68697286
},
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,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
25,
26,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
23,
30,
24,
9,
15,
41,
10,
16,
15,
21,
16,
46,
47,
18,
21,
24,
27,
53,
10,
11,
31,
12,
32,
13,
33,
34,
14,
35,
36,
14,
37,
38,
39,
40,
17,
19,
18,
20,
22,
42,
43,
44,
23,
45,
24,
25,
48,
25,
50,
27,
28,
29,
49,
51,
52,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
order {
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,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 3,
top 11,
bottom 10,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 9,
bottom 12,
below 32,
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
},
conformers {
{
x {
{ 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 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 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 },
{ 2, 10, 0 },
{ 67272, 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 },
{ 69541, 10, -4 },
{ 7801, 10, -3 },
{ 75741, 10, -4 },
{ 46453, 10, -4 },
{ 5532, 10, -3 },
{ 49951, 10, -4 },
{ 46453, 10, -4 },
{ 84592, 10, -4 },
{ 31963, 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 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ 359, 10, -4 },
{ 156, 10, -2 },
{ -94, 10, -2 },
{ -294, 10, -2 },
{ 56, 10, -2 },
{ -444, 10, -2 },
{ 206, 10, -2 },
{ 306, 10, -2 },
{ -144, 10, -2 },
{ -244, 10, -2 },
{ -94, 10, -2 },
{ -294, 10, -2 },
{ -144, 10, -2 },
{ -244, 10, -2 },
{ 6, 10, -2 },
{ -394, 10, -2 },
{ 56, 10, -2 },
{ 156, 10, -2 },
{ -444, 10, -2 },
{ 253, 10, -4 },
{ 156, 10, -2 },
{ 20947, 10, -4 },
{ 5392, 10, -4 },
{ 206, 10, -2 },
{ 15808, 10, -4 },
{ 456, 10, -2 },
{ 356, 10, -2 },
{ 506, 10, -2 },
{ 506, 10, -2 },
{ 5325, 10, -4 },
{ -175, 10, -2 },
{ -306, 10, -2 },
{ -4651, 10, -4 },
{ -4651, 10, -4 },
{ -3415, 10, -3 },
{ -3415, 10, -3 },
{ -15477, 10, -4 },
{ -8574, 10, -4 },
{ -30226, 10, -4 },
{ -23323, 10, -4 },
{ -125, 10, -2 },
{ -49769, 10, -4 },
{ -475, 10, -2 },
{ -39031, 10, -4 },
{ -5946, 10, -4 },
{ -506, 10, -2 },
{ -413, 10, -2 },
{ 27146, 10, -4 },
{ 425, 10, -2 },
{ 18929, 10, -4 },
{ 29774, 10, -4 },
{ 36677, 10, -4 },
{ 337, 10, -2 },
{ 45231, 10, -4 },
{ 537, 10, -2 },
{ 55969, 10, -4 },
{ 55969, 10, -4 },
{ 537, 10, -2 },
{ 45231, 10, -4 },
{ 10706, 10, -4 },
{ 8404, 10, -4 },
{ -56, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
9,
10,
15,
17,
17,
18,
20,
22,
23
},
aid2 {
15,
21,
18,
21,
3,
4,
17,
18,
20,
22,
23,
25,
25
}
}
}
}
}
},
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 { 598, 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 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 7
},
{
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
80000000000000B1F000001E00100000000D2CC19F0633F6F6C81400A803277274008288292322
A00998A0BE6C988C6EA2C4F9FB9434286CD613C8E827B0C0100E00400100000200000080020000
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-aminoethylideneamino)cyclohexyl]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-aminoethylideneamino)cyclohexyl]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-aminoethylideneamino)cycloh
exyl]amino]-6-methoxy-N-(2-methylpropyl)quinazoline-2-carboxamide"
},
{
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-aminoethylideneamino)cyclohexyl]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-azanylethylideneamino)cyclohexyl]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-aminoethylideneamino)cyclohexyl]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/C22H32N6O2/c1-13(2)12-24-22(29)21-26-17-10-9-15(3
0-4)11-16(17)20(28-21)27-19-8-6-5-7-18(19)25-14(3)23/h9-11,13,18-19H,5-8,12H2,
1-4H3,(H2,23,25)(H,24,29)(H,26,27,28)/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 "XHUFRWCEVSGLTK-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 { 31, 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 "412.25867428"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H32N6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "412.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CNC(=O)C1=NC2=C(C=C(C=C2)OC)C(=N1)NC3CCCCC3N=C(C)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(C)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 { 115, 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 "412.25867428"
}
},
count {
heavy-atom 30,
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
}
}
}