PC-Compounds ::= {
{
id {
id cid 55974773
},
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
},
element {
f,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
},
charge {
{
aid 4,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
12,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
21,
21,
22,
22,
23,
24,
24,
25,
26,
27,
27,
28
},
aid2 {
25,
14,
20,
10,
10,
11,
12,
14,
13,
16,
33,
13,
20,
19,
43,
44,
23,
13,
29,
30,
18,
31,
32,
15,
19,
21,
17,
22,
20,
24,
34,
35,
36,
23,
25,
37,
27,
38,
26,
28,
39,
26,
40,
28,
41,
42
},
order {
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 124603, 10, -4 },
{ 115942, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 98622, 10, -4 },
{ 115942, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 29061, 10, -4 },
{ 107282, 10, -4 },
{ 29061, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 59996, 10, -4 },
{ 67966, 10, -4 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 4666, 10, -3 },
{ 84401, 10, -4 },
{ 86671, 10, -4 },
{ 78201, 10, -4 },
{ 84592, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 112651, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 103991, 10, -4 },
{ 93252, 10, -4 }
},
y {
{ 2155, 10, -3 },
{ -1845, 10, -3 },
{ 2155, 10, -3 },
{ -345, 10, -3 },
{ -1845, 10, -3 },
{ -345, 10, -3 },
{ -845, 10, -3 },
{ 655, 10, -3 },
{ -1845, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ 655, 10, -3 },
{ -345, 10, -3 },
{ -845, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ 655, 10, -3 },
{ 1155, 10, -3 },
{ -845, 10, -3 },
{ 1155, 10, -3 },
{ 655, 10, -3 },
{ -8797, 10, -4 },
{ -345, 10, -3 },
{ 11897, 10, -4 },
{ 1155, 10, -3 },
{ 655, 10, -3 },
{ -3658, 10, -4 },
{ 6758, 10, -4 },
{ -132, 10, -2 },
{ -132, 10, -2 },
{ 12376, 10, -4 },
{ 5473, 10, -4 },
{ -1465, 10, -3 },
{ 6181, 10, -4 },
{ 1465, 10, -3 },
{ 16919, 10, -4 },
{ 965, 10, -3 },
{ -14996, 10, -4 },
{ 18096, 10, -4 },
{ 965, 10, -3 },
{ -6779, 10, -4 },
{ 9879, 10, -4 },
{ -2155, 10, -3 },
{ -2155, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
15,
15,
16,
16,
17,
17,
19,
21,
22,
23,
24,
25,
27
},
aid2 {
13,
16,
13,
20,
19,
21,
17,
22,
20,
24,
23,
25,
27,
26,
28,
26,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 667, 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 6
},
{
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 4
},
{
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 '00000371E07BB9000000000000000000000000000000000000003060
80000000000000814000001F00140000000C08C1980C33C083D04000A902277277008200012502
002988011874CA08603AC0DD91942188609680C8C9C71C88008E00000040000200200000008000
040040000000000000'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-amino-N-ethyl-5-fluoro-3-nitro-N-[(4-oxo-1H-quinazolin-2
-yl)methyl]benzamide"
},
{
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-amino-N-ethyl-5-fluoro-3-nitro-N-[(4-oxo-1H-quinazolin-2
-yl)methyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-amino-N-ethyl-5-fluoro-3-nitro-N-[(4-oxo-1
H-quinazolin-2-yl)methyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-amino-N-ethyl-5-fluoro-3-nitro-N-[(4-oxo-1H-quinazolin-2
-yl)methyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-azanyl-N-ethyl-5-fluoranyl-3-nitro-N-[(4-oxidanylidene-1
H-quinazolin-2-yl)methyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-amino-N-ethyl-5-fluoro-N-[(4-keto-1H-quinazolin-2-yl)met
hyl]-3-nitro-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H16FN5O4/c1-2-23(9-15-21-13-6-4-3-5-11(13)17(2
5)22-15)18(26)12-7-10(19)8-14(16(12)20)24(27)28/h3-8H,2,9,20H2,1H3,(H,21,22,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AJFIDXSRUAVTNO-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 { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.11863217"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H16FN5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=O)C3=C(C(=CC(=C3)F)[N+](=O)
[O-])N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=O)C3=C(C(=CC(=C3)F)[N+](=O)
[O-])N"
},
{
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 { 134, 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 "385.11863217"
}
},
count {
heavy-atom 28,
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
}
}
}