PC-Compounds ::= {
{
id {
id cid 69440762
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
39,
40,
40,
41
},
aid2 {
38,
38,
38,
11,
14,
18,
19,
20,
19,
21,
20,
25,
58,
29,
40,
10,
11,
12,
42,
13,
43,
44,
17,
15,
45,
46,
14,
47,
48,
49,
50,
16,
51,
52,
17,
53,
54,
55,
19,
56,
57,
22,
22,
23,
24,
26,
59,
27,
60,
28,
61,
62,
27,
29,
63,
30,
64,
65,
32,
31,
33,
34,
35,
36,
38,
37,
66,
39,
67,
68,
69,
70,
41,
71,
39,
72,
73,
41,
74,
75
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 12,
below 42,
parity any,
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
},
conformers {
{
x {
{ 51005, 10, -4 },
{ 54718, 10, -4 },
{ 41072, 10, -4 },
{ 98602, 10, -4 },
{ 81282, 10, -4 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 28641, 10, -4 },
{ 115923, 10, -4 },
{ 115923, 10, -4 },
{ 107263, 10, -4 },
{ 125023, 10, -4 },
{ 107263, 10, -4 },
{ 98602, 10, -4 },
{ 125103, 10, -4 },
{ 116082, 10, -4 },
{ 107102, 10, -4 },
{ 89942, 10, -4 },
{ 81282, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 55022, 10, -4 },
{ 55022, 10, -4 },
{ 81282, 10, -4 },
{ 45961, 10, -4 },
{ 45961, 10, -4 },
{ 81282, 10, -4 },
{ 3732, 10, -3 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 37359, 10, -4 },
{ 98602, 10, -4 },
{ 98602, 10, -4 },
{ 81282, 10, -4 },
{ 28718, 10, -4 },
{ 107263, 10, -4 },
{ 46038, 10, -4 },
{ 107263, 10, -4 },
{ 2, 10, 0 },
{ 20038, 10, -4 },
{ 121268, 10, -4 },
{ 118043, 10, -4 },
{ 122029, 10, -4 },
{ 127068, 10, -4 },
{ 131139, 10, -4 },
{ 103277, 10, -4 },
{ 111248, 10, -4 },
{ 92497, 10, -4 },
{ 96482, 10, -4 },
{ 131203, 10, -4 },
{ 127239, 10, -4 },
{ 120055, 10, -4 },
{ 112073, 10, -4 },
{ 101697, 10, -4 },
{ 93927, 10, -4 },
{ 85957, 10, -4 },
{ 67252, 10, -4 },
{ 55094, 10, -4 },
{ 55094, 10, -4 },
{ 87388, 10, -4 },
{ 83402, 10, -4 },
{ 40604, 10, -4 },
{ 75176, 10, -4 },
{ 79161, 10, -4 },
{ 98602, 10, -4 },
{ 98602, 10, -4 },
{ 78182, 10, -4 },
{ 75912, 10, -4 },
{ 84382, 10, -4 },
{ 28742, 10, -4 },
{ 112632, 10, -4 },
{ 112632, 10, -4 },
{ 14619, 10, -4 },
{ 14681, 10, -4 }
},
y {
{ 27085, 10, -4 },
{ 40731, 10, -4 },
{ 44444, 10, -4 },
{ 15556, 10, -4 },
{ 5556, 10, -4 },
{ 20556, 10, -4 },
{ -9444, 10, -4 },
{ 15831, 10, -4 },
{ 15556, 10, -4 },
{ 5556, 10, -4 },
{ 20556, 10, -4 },
{ 20625, 10, -4 },
{ 556, 10, -4 },
{ 5556, 10, -4 },
{ 31041, 10, -4 },
{ 36249, 10, -4 },
{ 30971, 10, -4 },
{ 20556, 10, -4 },
{ 15556, 10, -4 },
{ 556, 10, -4 },
{ 15556, 10, -4 },
{ 5556, 10, -4 },
{ 20903, 10, -4 },
{ 21, 10, -3 },
{ -14444, 10, -4 },
{ 15764, 10, -4 },
{ 5348, 10, -4 },
{ -24444, 10, -4 },
{ 20798, 10, -4 },
{ -29444, 10, -4 },
{ -39444, 10, -4 },
{ 30798, 10, -4 },
{ -24444, 10, -4 },
{ -44444, 10, -4 },
{ -44444, 10, -4 },
{ 35831, 10, -4 },
{ -29444, 10, -4 },
{ 35764, 10, -4 },
{ -39444, 10, -4 },
{ 20864, 10, -4 },
{ 30864, 10, -4 },
{ 12415, 10, -4 },
{ -27, 10, -3 },
{ 6633, 10, -4 },
{ 14772, 10, -4 },
{ 21638, 10, -4 },
{ -4193, 10, -4 },
{ -4193, 10, -4 },
{ 6633, 10, -4 },
{ -27, 10, -3 },
{ 29933, 10, -4 },
{ 36861, 10, -4 },
{ 41009, 10, -4 },
{ 40978, 10, -4 },
{ 34009, 10, -4 },
{ 25306, 10, -4 },
{ 25306, 10, -4 },
{ -12544, 10, -4 },
{ 27102, 10, -4 },
{ -599, 10, -3 },
{ -1552, 10, -3 },
{ -8618, 10, -4 },
{ 2227, 10, -4 },
{ -23367, 10, -4 },
{ -3027, 10, -3 },
{ -18244, 10, -4 },
{ -50644, 10, -4 },
{ -39074, 10, -4 },
{ -47544, 10, -4 },
{ -49813, 10, -4 },
{ 42031, 10, -4 },
{ -26344, 10, -4 },
{ -42544, 10, -4 },
{ 17785, 10, -4 },
{ 33985, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
8,
8,
9,
20,
21,
21,
22,
23,
24,
26,
29,
30,
30,
31,
32,
33,
34,
36,
37,
40
},
aid2 {
19,
20,
19,
21,
29,
40,
12,
22,
22,
23,
24,
26,
27,
27,
32,
31,
33,
34,
36,
37,
39,
41,
39,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 879, 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 8
},
{
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 1
},
{
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 '00000371F07F81800000000000000000000000000000000000003C78
B1020000000000B1FC00001D00100000000D08C11F143FF0F7C81000A003366764008280293102
A009D8A03864988868E2C0D9D1942408689002C8C8271080C00EC0000040001200008000008000
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 "2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylmethyl)-N-[2-(o-
tolyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-amine"
},
{
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 "2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-
methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-quinazolinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylme
thyl)-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)pyridin-2-yl]qu
inazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-
methylphenyl)ethyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylmethyl)-N-[2-(2-
methylphenyl)ethyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylmethyl)-7-[3-(t
rifluoromethyl)-2-pyridyl]quinazolin-4-yl]-[2-(o-tolyl)ethyl]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/C33H34F3N5/c1-22-8-2-3-9-23(22)16-18-38-32-26-15-
14-25(31-27(33(34,35)36)12-6-17-37-31)20-28(26)39-30(40-32)21-41-19-7-11-24-10
-4-5-13-29(24)41/h2-3,6,8-9,12-15,17,20,24H,4-5,7,10-11,16,18-19,21H2,1H3,(H,3
8,39,40)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DDQPWZZXXWPQER-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 { 77, 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 "557.27663059"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C33H34F3N5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "557.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC=CC=C1CCNC2=NC(=NC3=C2C=CC(=C3)C4=C(C=CC=N4)C(F)(F)F
)CN5CCCC6C5=CCCC6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC=CC=C1CCNC2=NC(=NC3=C2C=CC(=C3)C4=C(C=CC=N4)C(F)(F)F
)CN5CCCC6C5=CCCC6"
},
{
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 { 539, 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 "557.27663059"
}
},
count {
heavy-atom 41,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}