PC-Compounds ::= {
{
id {
id cid 68684143
},
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
},
element {
cl,
f,
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,
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,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35
},
aid2 {
22,
36,
13,
15,
51,
14,
52,
53,
15,
19,
17,
19,
9,
10,
13,
37,
9,
11,
14,
38,
39,
40,
12,
41,
42,
12,
43,
44,
45,
46,
47,
48,
49,
50,
16,
17,
18,
20,
21,
54,
23,
22,
55,
22,
56,
24,
57,
25,
58,
26,
27,
29,
59,
30,
60,
29,
30,
31,
61,
62,
32,
33,
34,
63,
35,
64,
36,
65,
36,
66
},
order {
single,
single,
single,
single,
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,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 9,
top 10,
bottom 13,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 9,
top 11,
bottom 14,
below 38,
parity any,
type tetrahedral
},
planar {
left 23,
ltop 19,
lbottom 57,
right 24,
rtop 58,
rbottom 25,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 141904, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 63961, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 72622, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 98602, 10, -4 },
{ 89942, 10, -4 },
{ 107263, 10, -4 },
{ 107263, 10, -4 },
{ 98602, 10, -4 },
{ 115923, 10, -4 },
{ 124583, 10, -4 },
{ 115923, 10, -4 },
{ 133244, 10, -4 },
{ 124583, 10, -4 },
{ 133244, 10, -4 },
{ 69331, 10, -4 },
{ 55301, 10, -4 },
{ 53181, 10, -4 },
{ 49196, 10, -4 },
{ 78728, 10, -4 },
{ 74742, 10, -4 },
{ 59976, 10, -4 },
{ 67947, 10, -4 },
{ 74742, 10, -4 },
{ 78728, 10, -4 },
{ 70067, 10, -4 },
{ 66082, 10, -4 },
{ 4452, 10, -3 },
{ 40535, 10, -4 },
{ 49932, 10, -4 },
{ 41272, 10, -4 },
{ 5201, 10, -3 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 23284, 10, -4 },
{ 72622, 10, -4 },
{ 81282, 10, -4 },
{ 98602, 10, -4 },
{ 84573, 10, -4 },
{ 112632, 10, -4 },
{ 98602, 10, -4 },
{ 124583, 10, -4 },
{ 110554, 10, -4 },
{ 138613, 10, -4 },
{ 124583, 10, -4 }
},
y {
{ 24292, 10, -4 },
{ 5405, 10, -3 },
{ -595, 10, -3 },
{ -5095, 10, -3 },
{ 905, 10, -3 },
{ 2405, 10, -3 },
{ -2095, 10, -3 },
{ -3595, 10, -3 },
{ -2595, 10, -3 },
{ -2595, 10, -3 },
{ -4095, 10, -3 },
{ -3595, 10, -3 },
{ -1095, 10, -3 },
{ -4095, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ 3703, 10, -4 },
{ 1905, 10, -3 },
{ 24397, 10, -4 },
{ 8842, 10, -4 },
{ 19258, 10, -4 },
{ 2405, 10, -3 },
{ 1905, 10, -3 },
{ 2405, 10, -3 },
{ 1905, 10, -3 },
{ 3405, 10, -3 },
{ 3405, 10, -3 },
{ 2405, 10, -3 },
{ 3905, 10, -3 },
{ 3905, 10, -3 },
{ 3405, 10, -3 },
{ 4905, 10, -3 },
{ 3905, 10, -3 },
{ 5405, 10, -3 },
{ 4905, 10, -3 },
{ -1785, 10, -3 },
{ -4215, 10, -3 },
{ -20124, 10, -4 },
{ -27027, 10, -4 },
{ -27027, 10, -4 },
{ -20124, 10, -4 },
{ -457, 10, -2 },
{ -457, 10, -2 },
{ -41776, 10, -4 },
{ -34873, 10, -4 },
{ -12027, 10, -4 },
{ -5124, 10, -4 },
{ -35124, 10, -4 },
{ -42027, 10, -4 },
{ -905, 10, -3 },
{ -5405, 10, -3 },
{ -5405, 10, -3 },
{ -2496, 10, -4 },
{ 30596, 10, -4 },
{ 5721, 10, -4 },
{ 3025, 10, -3 },
{ 1285, 10, -3 },
{ 1285, 10, -3 },
{ 3715, 10, -3 },
{ 2095, 10, -3 },
{ 4525, 10, -3 },
{ 2785, 10, -3 },
{ 5215, 10, -3 },
{ 3595, 10, -3 },
{ 6025, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
8,
15,
16,
16,
17,
18,
20,
21,
25,
25,
26,
27,
28,
28,
31,
31,
32,
33,
34,
35
},
aid2 {
15,
19,
17,
19,
13,
14,
16,
17,
18,
20,
21,
22,
22,
26,
27,
29,
30,
29,
30,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 69, 10, 1 }
},
{
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 5
},
{
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 2
},
{
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 7
},
{
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 '00000371E07B81000400000000000000000000000000000000003C60
C1820000000000B1F400001D02100000000D0AC11F2C31F0F6C81000A003266264008280292107
A00998A03866988828A2C1DBD1842408689002C8C8271080C00EC4000000020200008800040004
040000000000000000'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 "N-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-[(E)-2-[4
-(4-fluorophenyl)phenyl]vinyl]quinazolin-4-amine"
},
{
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 "N-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-[(E)-2-[4
-(4-fluorophenyl)phenyl]ethenyl]-4-quinazolinamine"
},
{
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 "N-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-[(
E)-2-[4-(4-fluorophenyl)phenyl]ethenyl]quinazolin-4-amine"
},
{
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 "N-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-[(E)-2-[4
-(4-fluorophenyl)phenyl]ethenyl]quinazolin-4-amine"
},
{
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 "N-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloranyl-2-[(E)-2
-[4-(4-fluorophenyl)phenyl]ethenyl]quinazolin-4-amine"
},
{
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 "[3-(aminomethyl)cyclohexyl]methyl-[7-chloro-2-[(E)-2-[4-(4
-fluorophenyl)phenyl]vinyl]quinazolin-4-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H30ClFN4/c31-25-11-14-27-28(17-25)35-29(36-30(
27)34-19-22-3-1-2-21(16-22)18-33)15-6-20-4-7-23(8-5-20)24-9-12-26(32)13-10-24/
h4-15,17,21-22H,1-3,16,18-19,33H2,(H,34,35,36)/b15-6+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JDMIZXKDERTFGQ-GIDUJCDVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 75, 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 "500.2143028"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H30ClFN4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "501.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(CC(C1)CNC2=NC(=NC3=C2C=CC(=C3)Cl)C=CC4=CC=C(C=C4)C5=C
C=C(C=C5)F)CN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(CC(C1)CNC2=NC(=NC3=C2C=CC(=C3)Cl)/C=C/C4=CC=C(C=C4)C5
=CC=C(C=C5)F)CN"
},
{
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 { 638, 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 "500.2143028"
}
},
count {
heavy-atom 36,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}