PC-Compounds ::= {
{
id {
id cid 68695832
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
8,
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,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
30,
30,
31,
31,
32,
32,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
72,
73,
25,
36,
29,
11,
17,
48,
12,
18,
17,
23,
18,
50,
51,
21,
23,
29,
32,
58,
12,
13,
38,
14,
39,
15,
40,
41,
16,
42,
43,
16,
44,
45,
46,
47,
19,
20,
21,
22,
26,
27,
24,
25,
49,
29,
28,
52,
28,
30,
53,
31,
54,
55,
33,
56,
33,
57,
34,
59,
60,
61,
35,
62,
63,
37,
64,
65,
66,
67,
68,
69,
70,
71
},
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,
double,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 11,
above 5,
top 13,
bottom 12,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 11,
bottom 14,
below 39,
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,
67,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 110313, 10, -4 },
{ 110313, 10, -4 },
{ 14061, 10, -4 },
{ 75343, 10, -4 },
{ 49362, 10, -4 },
{ 49362, 10, -4 },
{ 58022, 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 },
{ 49362, 10, -4 },
{ 40702, 10, -4 },
{ 40702, 10, -4 },
{ 40702, 10, -4 },
{ 31762, 10, -4 },
{ 58022, 10, -4 },
{ 31762, 10, -4 },
{ 22702, 10, -4 },
{ 40702, 10, -4 },
{ 32042, 10, -4 },
{ 22702, 10, -4 },
{ 66682, 10, -4 },
{ 32042, 10, -4 },
{ 23381, 10, -4 },
{ 75343, 10, -4 },
{ 23381, 10, -4 },
{ 75343, 10, -4 },
{ 84003, 10, -4 },
{ 5381, 10, -4 },
{ 84003, 10, -4 },
{ 52653, 10, -4 },
{ 58022, 10, -4 },
{ 70668, 10, -4 },
{ 62697, 10, -4 },
{ 62697, 10, -4 },
{ 70668, 10, -4 },
{ 81449, 10, -4 },
{ 77463, 10, -4 },
{ 77463, 10, -4 },
{ 81449, 10, -4 },
{ 43993, 10, -4 },
{ 31834, 10, -4 },
{ 58022, 10, -4 },
{ 63392, 10, -4 },
{ 31834, 10, -4 },
{ 46071, 10, -4 },
{ 32042, 10, -4 },
{ 17344, 10, -4 },
{ 32042, 10, -4 },
{ 18012, 10, -4 },
{ 61313, 10, -4 },
{ 77463, 10, -4 },
{ 81449, 10, -4 },
{ 18012, 10, -4 },
{ 73222, 10, -4 },
{ 69237, 10, -4 },
{ 86124, 10, -4 },
{ 90109, 10, -4 },
{ 8461, 10, -4 },
{ 0, 10, 0 },
{ 2302, 10, -4 },
{ 90203, 10, -4 },
{ 84003, 10, -4 },
{ 77803, 10, -4 },
{ 120313, 10, -4 },
{ 120313, 10, -4 }
},
y {
{ 76255, 10, -4 },
{ 51118, 10, -4 },
{ 65958, 10, -4 },
{ 812, 10, -2 },
{ 562, 10, -2 },
{ 362, 10, -2 },
{ 712, 10, -2 },
{ 212, 10, -2 },
{ 862, 10, -2 },
{ 962, 10, -2 },
{ 512, 10, -2 },
{ 412, 10, -2 },
{ 562, 10, -2 },
{ 362, 10, -2 },
{ 512, 10, -2 },
{ 412, 10, -2 },
{ 662, 10, -2 },
{ 262, 10, -2 },
{ 712, 10, -2 },
{ 212, 10, -2 },
{ 812, 10, -2 },
{ 65853, 10, -4 },
{ 812, 10, -2 },
{ 86547, 10, -4 },
{ 70992, 10, -4 },
{ 112, 10, -2 },
{ 262, 10, -2 },
{ 81408, 10, -4 },
{ 862, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 1012, 10, -2 },
{ 112, 10, -2 },
{ 1112, 10, -2 },
{ 1162, 10, -2 },
{ 70925, 10, -4 },
{ 1262, 10, -2 },
{ 481, 10, -2 },
{ 35, 10, -1 },
{ 6095, 10, -3 },
{ 6095, 10, -3 },
{ 3145, 10, -3 },
{ 3145, 10, -3 },
{ 50123, 10, -4 },
{ 57026, 10, -4 },
{ 35374, 10, -4 },
{ 42277, 10, -4 },
{ 531, 10, -2 },
{ 59654, 10, -4 },
{ 15, 10, -1 },
{ 243, 10, -2 },
{ 92746, 10, -4 },
{ 81, 10, -2 },
{ 324, 10, -2 },
{ 84529, 10, -4 },
{ 0, 10, 0 },
{ 243, 10, -2 },
{ 993, 10, -2 },
{ 95374, 10, -4 },
{ 102277, 10, -4 },
{ 81, 10, -2 },
{ 117026, 10, -4 },
{ 110123, 10, -4 },
{ 110374, 10, -4 },
{ 117277, 10, -4 },
{ 76306, 10, -4 },
{ 74004, 10, -4 },
{ 65544, 10, -4 },
{ 1262, 10, -2 },
{ 1324, 10, -2 },
{ 1262, 10, -2 },
{ 76255, 10, -4 },
{ 51118, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
9,
11,
12,
17,
19,
19,
20,
20,
21,
22,
24,
25,
26,
27,
30,
31
},
aid2 {
17,
23,
21,
23,
5,
6,
19,
21,
22,
26,
27,
24,
25,
28,
28,
30,
31,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 697, 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 9
},
{
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 '00000371F07BB0000600000000000000000000000000000000003C60
C1000000000000B1F400001E00100000000C2CC19F0633F6F6C81400A803277274008288292322
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-[[amino(phenyl)methylene]amino]cyclohexyl]am
ino]-N-butyl-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-[[amino(phenyl)methylidene]amino]cyclohexyl]
amino]-N-butyl-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-[[amino(phenyl)methylidene]ami
no]cyclohexyl]amino]-N-butyl-6-methoxyquinazoline-2-carboxamide;dihydro
chloride"
},
{
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-[[amino(phenyl)methylidene]amino]cyclohexyl]
amino]-N-butyl-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-[[azanyl(phenyl)methylidene]amino]cyclohexyl
]amino]-N-butyl-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 "4-[[(1S,2R)-2-[[amino(phenyl)methylene]amino]cyclohexyl]am
ino]-N-butyl-6-methoxy-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/C27H34N6O2.2ClH/c1-3-4-16-29-27(34)26-31-21-15-14
-19(35-2)17-20(21)25(33-26)32-23-13-9-8-12-22(23)30-24(28)18-10-6-5-7-11-18;;/
h5-7,10-11,14-15,17,22-23H,3-4,8-9,12-13,16H2,1-2H3,(H2,28,30)(H,29,34)(H,31,3
2,33);2*1H/t22-,23+;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HVOVWZUMNNXJTA-NREMKMRBSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "546.2276798"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H36Cl2N6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "547.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCNC(=O)C1=NC2=C(C=C(C=C2)OC)C(=N1)NC3CCCCC3N=C(C4=CC=CC
=C4)N.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 "CCCCNC(=O)C1=NC2=C(C=C(C=C2)OC)C(=N1)N[C@H]3CCCC[C@H]3N=C(
C4=CC=CC=C4)N.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 { 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 "546.2276798"
}
},
count {
heavy-atom 37,
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
}
}
}