PC-Compounds ::= {
{
id {
id cid 57715331
},
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
},
element {
cl,
f,
f,
f,
f,
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,
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,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
19,
19,
20,
20,
21,
22,
23,
23,
24,
25,
25,
27,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
27,
21,
26,
26,
26,
11,
17,
45,
12,
18,
46,
18,
22,
18,
23,
22,
33,
34,
13,
14,
35,
15,
16,
36,
15,
37,
38,
16,
39,
40,
41,
42,
43,
44,
19,
47,
48,
20,
21,
25,
26,
27,
24,
24,
29,
30,
28,
49,
28,
50,
31,
51,
32,
52,
32,
53,
54,
55,
56,
57,
58,
59,
60
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 124603, 10, -4 },
{ 107282, 10, -4 },
{ 124603, 10, -4 },
{ 134603, 10, -4 },
{ 114603, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 107282, 10, -4 },
{ 55321, 10, -4 },
{ 115942, 10, -4 },
{ 124603, 10, -4 },
{ 115942, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 133263, 10, -4 },
{ 124603, 10, -4 },
{ 124603, 10, -4 },
{ 133263, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 95331, 10, -4 },
{ 67272, 10, -4 },
{ 96067, 10, -4 },
{ 92082, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 66535, 10, -4 },
{ 70521, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 111267, 10, -4 },
{ 103297, 10, -4 },
{ 138632, 10, -4 },
{ 138632, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 52221, 10, -4 },
{ 6069, 10, -3 },
{ 58421, 10, -4 },
{ 349, 10, -2 },
{ 32631, 10, -4 },
{ 411, 10, -2 }
},
y {
{ -256, 10, -2 },
{ -156, 10, -2 },
{ 244, 10, -2 },
{ 144, 10, -2 },
{ 144, 10, -2 },
{ -6, 10, -2 },
{ 194, 10, -2 },
{ 44, 10, -2 },
{ 194, 10, -2 },
{ -106, 10, -2 },
{ 44, 10, -2 },
{ 144, 10, -2 },
{ 144, 10, -2 },
{ -6, 10, -2 },
{ 194, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ 144, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -106, 10, -2 },
{ -6, 10, -2 },
{ 144, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 144, 10, -2 },
{ -156, 10, -2 },
{ -106, 10, -2 },
{ 19747, 10, -4 },
{ -947, 10, -4 },
{ 14608, 10, -4 },
{ 4192, 10, -4 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ 75, 10, -2 },
{ 113, 10, -2 },
{ 13323, 10, -4 },
{ 20226, 10, -4 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ 2415, 10, -3 },
{ 2415, 10, -3 },
{ 5477, 10, -4 },
{ -1426, 10, -4 },
{ -68, 10, -2 },
{ 256, 10, -2 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ 25, 10, -2 },
{ -137, 10, -2 },
{ 25946, 10, -4 },
{ -7146, 10, -4 },
{ 17729, 10, -4 },
{ 1071, 10, -4 },
{ -20969, 10, -4 },
{ -187, 10, -2 },
{ -10231, 10, -4 },
{ -10231, 10, -4 },
{ -187, 10, -2 },
{ -20969, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
19,
19,
20,
21,
22,
23,
23,
24,
25,
27,
29,
30,
31
},
aid2 {
18,
22,
18,
23,
20,
21,
25,
27,
24,
24,
29,
30,
28,
28,
31,
32,
32
}
}
}
}
}
},
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 { 645, 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 9
},
{
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 2
},
{
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 '00000371E07B81C00400000000000000000000000000000000003C60
C1000000000000B1F400001D02100000000C2AC11E3C33F0F7C81000A003266264008280292107
A00998A03866988828A2C1DBD1842408689002C8C8271080800E84000020001200000801004000
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N2-[4-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl
amino]cyclohexyl]-N4,N4-dimethyl-quinazoline-2,4-diamine"
},
{
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 "N2-[4-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl
amino]cyclohexyl]-N4,N4-dimethylquinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-N-[4-[[3-chloro-2-fluoro-6-(trifluoromethyl)pheny
l]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-N-[4-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methy
lamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N2-[4-[[3-chloranyl-2-fluoranyl-6-(trifluoromethyl)phenyl]
methylamino]cyclohexyl]-N4,N4-dimethyl-quinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2-[[4-[[3-chloro-2-fluoro-6-(trifluoromethyl)benzyl]amino
]cyclohexyl]amino]quinazolin-4-yl]-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H26ClF4N5/c1-34(2)22-16-5-3-4-6-20(16)32-23(33
-22)31-15-9-7-14(8-10-15)30-13-17-18(24(27,28)29)11-12-19(25)21(17)26/h3-6,11-
12,14-15,30H,7-10,13H2,1-2H3,(H,31,32,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FESZDEIQKGMFMJ-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 { 63, 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 "495.1812862"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H26ClF4N5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)NCC4=C(C=CC(=C4F)Cl)C
(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)NCC4=C(C=CC(=C4F)Cl)C
(F)(F)F"
},
{
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 { 531, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.1812862"
}
},
count {
heavy-atom 34,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}