PC-Compounds ::= {
{
id {
id cid 59420113
},
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
},
element {
cl,
f,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
24,
24,
26,
27,
27,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
26,
29,
20,
30,
23,
31,
25,
32,
9,
10,
12,
10,
28,
14,
28,
11,
33,
34,
13,
15,
16,
18,
19,
14,
17,
21,
20,
35,
22,
36,
24,
37,
26,
38,
27,
39,
23,
25,
40,
23,
41,
25,
42,
29,
29,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 38, 10, -1 },
{ 5532, 10, -3 },
{ 2868, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 46381, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 2934, 10, -3 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 532, 10, -2 },
{ 49215, 10, -4 },
{ 41291, 10, -4 },
{ 6935, 10, -3 },
{ 46453, 10, -4 },
{ 67272, 10, -4 },
{ 81301, 10, -4 },
{ 46453, 10, -4 },
{ 6935, 10, -3 },
{ 31963, 10, -4 },
{ 95331, 10, -4 },
{ 7801, 10, -3 },
{ 3244, 10, -3 },
{ 2397, 10, -3 },
{ 2624, 10, -3 },
{ 60881, 10, -4 },
{ 6935, 10, -3 },
{ 67081, 10, -4 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 }
},
y {
{ -20173, 10, -4 },
{ -10173, 10, -4 },
{ -25173, 10, -4 },
{ -35173, 10, -4 },
{ 40068, 10, -4 },
{ 9827, 10, -4 },
{ 24827, 10, -4 },
{ 39827, 10, -4 },
{ 4827, 10, -4 },
{ 19827, 10, -4 },
{ -5173, 10, -4 },
{ 4827, 10, -4 },
{ 24827, 10, -4 },
{ 34827, 10, -4 },
{ -10173, 10, -4 },
{ -10173, 10, -4 },
{ 1948, 10, -3 },
{ -5173, 10, -4 },
{ 9827, 10, -4 },
{ -20173, 10, -4 },
{ 40173, 10, -4 },
{ -20173, 10, -4 },
{ -25173, 10, -4 },
{ 24618, 10, -4 },
{ 35035, 10, -4 },
{ -10173, 10, -4 },
{ 4827, 10, -4 },
{ 34827, 10, -4 },
{ -5173, 10, -4 },
{ -20173, 10, -4 },
{ -40173, 10, -4 },
{ 35102, 10, -4 },
{ 10653, 10, -4 },
{ 375, 10, -3 },
{ -7073, 10, -4 },
{ -7073, 10, -4 },
{ 1328, 10, -3 },
{ -8273, 10, -4 },
{ 16027, 10, -4 },
{ 46373, 10, -4 },
{ -23273, 10, -4 },
{ 21498, 10, -4 },
{ 7927, 10, -4 },
{ 37927, 10, -4 },
{ -14804, 10, -4 },
{ -17073, 10, -4 },
{ -25543, 10, -4 },
{ -45543, 10, -4 },
{ -43273, 10, -4 },
{ -34804, 10, -4 },
{ 40483, 10, -4 },
{ 32022, 10, -4 },
{ 2972, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
24,
26,
27
},
aid2 {
10,
28,
14,
28,
13,
15,
16,
18,
19,
14,
17,
21,
20,
22,
24,
26,
27,
23,
25,
23,
25,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 591, 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 7
},
{
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 0
},
{
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 '00000371E07B31000400000000000000000000000000000000003C60
C1000000000000B1F400001F02000000000C0EC19E2E37F6F7081400A003266364008288293127
A009D8203EEE988D2EE2C5FBDB84342A6EC01BCAE827B0D0130E20000102020240004000020404
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-chloro-4-fluoro-phenyl)-N-[(3,4-dimethoxyphenyl)methy
l]-7-methoxy-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 "N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl
]-7-methoxy-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 "N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethox
yphenyl)methyl]-7-methoxyquinazolin-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 "N-(3-chloro-4-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl
]-7-methoxyquinazolin-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 "N-(3-chloranyl-4-fluoranyl-phenyl)-N-[(3,4-dimethoxyphenyl
)methyl]-7-methoxy-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 "(3-chloro-4-fluoro-phenyl)-(7-methoxyquinazolin-4-yl)-vera
tryl-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/C24H21ClFN3O3/c1-30-17-6-7-18-21(12-17)27-14-28-2
4(18)29(16-5-8-20(26)19(25)11-16)13-15-4-9-22(31-2)23(10-15)32-3/h4-12,14H,13H
2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GLYGGILFGNRWBA-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 { 57, 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 "453.1255474"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H21ClFN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "453.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC2=C(C=C1)C(=NC=N2)N(CC3=CC(=C(C=C3)OC)OC)C4=CC(=C(C
=C4)F)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC2=C(C=C1)C(=NC=N2)N(CC3=CC(=C(C=C3)OC)OC)C4=CC(=C(C
=C4)F)Cl"
},
{
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 { 567, 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 "453.1255474"
}
},
count {
heavy-atom 32,
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
}
}
}