PC-Compounds ::= {
{
id {
id cid 68692103
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
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,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
30,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
30,
34,
29,
9,
15,
45,
10,
17,
46,
15,
19,
17,
23,
21,
23,
25,
29,
62,
10,
11,
35,
12,
36,
13,
37,
38,
14,
39,
40,
14,
41,
42,
43,
44,
16,
18,
47,
48,
20,
19,
49,
50,
51,
52,
21,
24,
28,
25,
26,
27,
53,
29,
30,
54,
55,
56,
32,
57,
58,
33,
59,
60,
31,
61,
31,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
order {
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,
single,
single,
single,
single,
double,
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 9,
above 3,
top 10,
bottom 11,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 12,
bottom 9,
below 36,
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
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 55891, 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 },
{ 72071, 10, -4 },
{ 63981, 10, -4 },
{ 68981, 10, -4 },
{ 58981, 10, -4 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 46381, 10, -4 },
{ 81301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 96067, 10, -4 },
{ 92082, 10, -4 },
{ 58611, 10, -4 },
{ 58611, 10, -4 },
{ 77735, 10, -4 },
{ 75171, 10, -4 },
{ 68333, 10, -4 },
{ 75045, 10, -4 },
{ 52916, 10, -4 },
{ 59629, 10, -4 },
{ 84592, 10, -4 },
{ 46453, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 100742, 10, -4 },
{ 104728, 10, -4 },
{ 75195, 10, -4 },
{ 79181, 10, -4 },
{ 46453, 10, -4 },
{ 75932, 10, -4 },
{ 31963, 10, -4 },
{ 104822, 10, -4 },
{ 98622, 10, -4 },
{ 92422, 10, -4 },
{ 87501, 10, -4 },
{ 81301, 10, -4 },
{ 75101, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ -2547, 10, -4 },
{ 12694, 10, -4 },
{ -32306, 10, -4 },
{ -12306, 10, -4 },
{ -48184, 10, -4 },
{ 2694, 10, -4 },
{ 17694, 10, -4 },
{ 27694, 10, -4 },
{ -27306, 10, -4 },
{ -17306, 10, -4 },
{ -32306, 10, -4 },
{ -12306, 10, -4 },
{ -27306, 10, -4 },
{ -17306, 10, -4 },
{ -42306, 10, -4 },
{ -48184, 10, -4 },
{ -2306, 10, -4 },
{ -57694, 10, -4 },
{ -57694, 10, -4 },
{ 2694, 10, -4 },
{ 12694, 10, -4 },
{ 42694, 10, -4 },
{ 12694, 10, -4 },
{ -2652, 10, -4 },
{ 32694, 10, -4 },
{ 47694, 10, -4 },
{ 47694, 10, -4 },
{ 18041, 10, -4 },
{ 17694, 10, -4 },
{ 2486, 10, -4 },
{ 12902, 10, -4 },
{ 57694, 10, -4 },
{ 57694, 10, -4 },
{ 2419, 10, -4 },
{ -33506, 10, -4 },
{ -11106, 10, -4 },
{ -37055, 10, -4 },
{ -37055, 10, -4 },
{ -7556, 10, -4 },
{ -7556, 10, -4 },
{ -33132, 10, -4 },
{ -26229, 10, -4 },
{ -18382, 10, -4 },
{ -1148, 10, -3 },
{ -29206, 10, -4 },
{ -15406, 10, -4 },
{ -50705, 10, -4 },
{ -42814, 10, -4 },
{ -6386, 10, -3 },
{ -58983, 10, -4 },
{ -58983, 10, -4 },
{ -6386, 10, -3 },
{ 39594, 10, -4 },
{ -8852, 10, -4 },
{ 26868, 10, -4 },
{ 33771, 10, -4 },
{ 41868, 10, -4 },
{ 48771, 10, -4 },
{ 48771, 10, -4 },
{ 41868, 10, -4 },
{ 2424, 10, -3 },
{ 30794, 10, -4 },
{ 16023, 10, -4 },
{ 57694, 10, -4 },
{ 63894, 10, -4 },
{ 57694, 10, -4 },
{ 57694, 10, -4 },
{ 63894, 10, -4 },
{ 57694, 10, -4 },
{ 7801, 10, -4 },
{ 5499, 10, -4 },
{ -2962, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
10,
17,
20,
20,
21,
24,
28,
30
},
aid2 {
17,
23,
21,
23,
3,
4,
20,
21,
24,
28,
30,
31,
31
}
}
}
}
}
},
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 3
},
{
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 '00000371F07BB0000000000000000000000000000001000000003C60
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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/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)/t21-,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NXEFSDVYXNKJTE-YADHBBJMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "466.30562448"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H38N6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "466.6"
},
{
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=NCCC4"
},
{
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"
},
{
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 "466.30562448"
}
},
count {
heavy-atom 34,
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
}
}
}