PC-Compounds ::= {
{
id {
id cid 68692102
},
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
element {
cl,
cl,
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
75,
76,
32,
36,
31,
11,
17,
47,
12,
19,
48,
17,
21,
19,
24,
23,
24,
27,
31,
64,
12,
13,
37,
14,
38,
15,
39,
40,
16,
41,
42,
16,
43,
44,
45,
46,
18,
20,
49,
50,
22,
21,
51,
52,
53,
54,
23,
25,
30,
31,
32,
56,
27,
28,
29,
55,
57,
58,
34,
59,
60,
35,
61,
62,
33,
63,
33,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 5,
top 12,
bottom 13,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 14,
bottom 11,
below 38,
parity counterclockwise,
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 110316, 10, -4 },
{ 110316, 10, -4 },
{ 14061, 10, -4 },
{ 75343, 10, -4 },
{ 49362, 10, -4 },
{ 49362, 10, -4 },
{ 41272, 10, -4 },
{ 58022, 10, -4 },
{ 49362, 10, -4 },
{ 66682, 10, -4 },
{ 58022, 10, -4 },
{ 58022, 10, -4 },
{ 66682, 10, -4 },
{ 66682, 10, -4 },
{ 75343, 10, -4 },
{ 75343, 10, -4 },
{ 49362, 10, -4 },
{ 57452, 10, -4 },
{ 49362, 10, -4 },
{ 54362, 10, -4 },
{ 44362, 10, -4 },
{ 40702, 10, -4 },
{ 40702, 10, -4 },
{ 58022, 10, -4 },
{ 31762, 10, -4 },
{ 75343, 10, -4 },
{ 75343, 10, -4 },
{ 84003, 10, -4 },
{ 66682, 10, -4 },
{ 31762, 10, -4 },
{ 66682, 10, -4 },
{ 22702, 10, -4 },
{ 22702, 10, -4 },
{ 84003, 10, -4 },
{ 66682, 10, -4 },
{ 5381, 10, -4 },
{ 52653, 10, -4 },
{ 58022, 10, -4 },
{ 62697, 10, -4 },
{ 70668, 10, -4 },
{ 70668, 10, -4 },
{ 62697, 10, -4 },
{ 77463, 10, -4 },
{ 81449, 10, -4 },
{ 81449, 10, -4 },
{ 77463, 10, -4 },
{ 43993, 10, -4 },
{ 43993, 10, -4 },
{ 63116, 10, -4 },
{ 60552, 10, -4 },
{ 53714, 10, -4 },
{ 60426, 10, -4 },
{ 38298, 10, -4 },
{ 4501, 10, -3 },
{ 69973, 10, -4 },
{ 31834, 10, -4 },
{ 77463, 10, -4 },
{ 81449, 10, -4 },
{ 86124, 10, -4 },
{ 90109, 10, -4 },
{ 60577, 10, -4 },
{ 64562, 10, -4 },
{ 31834, 10, -4 },
{ 61313, 10, -4 },
{ 17344, 10, -4 },
{ 90203, 10, -4 },
{ 84003, 10, -4 },
{ 77803, 10, -4 },
{ 72882, 10, -4 },
{ 66682, 10, -4 },
{ 60482, 10, -4 },
{ 8461, 10, -4 },
{ 0, 10, 0 },
{ 2302, 10, -4 },
{ 120316, 10, -4 },
{ 120316, 10, -4 }
},
y {
{ 48793, 10, -4 },
{ 73934, 10, -4 },
{ 61313, 10, -4 },
{ 76554, 10, -4 },
{ 31554, 10, -4 },
{ 51554, 10, -4 },
{ 15677, 10, -4 },
{ 66554, 10, -4 },
{ 81554, 10, -4 },
{ 91554, 10, -4 },
{ 36554, 10, -4 },
{ 46554, 10, -4 },
{ 31554, 10, -4 },
{ 51554, 10, -4 },
{ 36554, 10, -4 },
{ 46554, 10, -4 },
{ 21554, 10, -4 },
{ 15677, 10, -4 },
{ 61554, 10, -4 },
{ 6166, 10, -4 },
{ 6166, 10, -4 },
{ 66554, 10, -4 },
{ 76554, 10, -4 },
{ 76554, 10, -4 },
{ 61208, 10, -4 },
{ 106554, 10, -4 },
{ 96554, 10, -4 },
{ 111554, 10, -4 },
{ 111554, 10, -4 },
{ 81901, 10, -4 },
{ 81554, 10, -4 },
{ 66346, 10, -4 },
{ 76763, 10, -4 },
{ 121554, 10, -4 },
{ 121554, 10, -4 },
{ 6628, 10, -3 },
{ 39654, 10, -4 },
{ 52754, 10, -4 },
{ 26805, 10, -4 },
{ 26805, 10, -4 },
{ 56304, 10, -4 },
{ 56304, 10, -4 },
{ 30728, 10, -4 },
{ 37631, 10, -4 },
{ 45478, 10, -4 },
{ 5238, 10, -3 },
{ 34654, 10, -4 },
{ 48454, 10, -4 },
{ 13155, 10, -4 },
{ 21046, 10, -4 },
{ 0, 10, 0 },
{ 4877, 10, -4 },
{ 4877, 10, -4 },
{ 0, 10, 0 },
{ 103454, 10, -4 },
{ 55008, 10, -4 },
{ 90728, 10, -4 },
{ 97631, 10, -4 },
{ 105728, 10, -4 },
{ 112631, 10, -4 },
{ 112631, 10, -4 },
{ 105728, 10, -4 },
{ 88101, 10, -4 },
{ 94654, 10, -4 },
{ 79883, 10, -4 },
{ 121554, 10, -4 },
{ 127754, 10, -4 },
{ 121554, 10, -4 },
{ 121554, 10, -4 },
{ 127754, 10, -4 },
{ 121554, 10, -4 },
{ 71661, 10, -4 },
{ 69359, 10, -4 },
{ 60898, 10, -4 },
{ 48793, 10, -4 },
{ 73934, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
11,
12,
19,
22,
22,
23,
25,
30,
32
},
aid2 {
19,
24,
23,
24,
5,
6,
22,
23,
25,
30,
32,
33,
33
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 684, 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 "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 10
},
{
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 "2021.05.07"
},
value binary '00000371F07BB0000600000000000000000000000001000000003C60
80000000000000B1F000001E00100000000D2CC19F0633F6F6C81400A803277274008288292322
A00998A0BE6C988C6EA2C4F9FB9434286CD613C8E827B0C0100E00400100000200000080020000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[[(1S,2R)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)cyclohexyl]
amino]-N-(2-ethylbutyl)-6-methoxy-quinazoline-2-carboxamide;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[[(1S,2R)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)cyclohexyl]
amino]-N-(2-ethylbutyl)-6-methoxy-2-quinazolinecarboxamide;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[[(1S,2R)-2-(3,4-dihydro-2H-pyrrol-
5-ylamino)cyclohexyl]amino]-N-(2-ethylbutyl)-6-methoxyquinazoline-2-car
boxamide;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[[(1S,2R)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)cyclohexyl]
amino]-N-(2-ethylbutyl)-6-methoxyquinazoline-2-carboxamide;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[[(1S,2R)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)cyclohexyl]
amino]-N-(2-ethylbutyl)-6-methoxy-quinazoline-2-carboxamide;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(2-ethylbutyl)-6-methoxy-4-[[(1S,2R)-2-(1-pyrrolin-2-yla
mino)cyclohexyl]amino]quinazoline-2-carboxamide;dihydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H38N6O2.2ClH/c1-4-17(5-2)16-28-26(33)25-30-20-
13-12-18(34-3)15-19(20)24(32-25)31-22-10-7-6-9-21(22)29-23-11-8-14-27-23;;/h12
-13,15,17,21-22H,4-11,14,16H2,1-3H3,(H,27,29)(H,28,33)(H,30,31,32);2*1H/t21-,2
2+;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MPTCRKCSHPUYKB-ZZYOSWMOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "538.2589799"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H40Cl2N6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "539.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(CC)CNC(=O)C1=NC2=C(C=C(C=C2)OC)C(=N1)NC3CCCCC3NC4=NCCC
4.Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(CC)CNC(=O)C1=NC2=C(C=C(C=C2)OC)C(=N1)N[C@H]3CCCC[C@H]3
NC4=NCCC4.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 "2021.05.07"
},
value fval { 101, 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 "538.2589799"
}
},
count {
heavy-atom 36,
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 3,
tautomers -1
}
}
}