PC-Compounds ::= {
{
id {
id cid 67284962
},
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
},
element {
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,
c,
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,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
15,
15,
15,
16,
17,
17,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
14,
20,
8,
12,
15,
11,
14,
32,
16,
18,
18,
19,
18,
20,
38,
9,
10,
11,
27,
28,
13,
14,
29,
30,
13,
16,
31,
33,
34,
35,
17,
19,
36,
37,
21,
22,
23,
24,
39,
25,
40,
26,
41,
26,
42,
43
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 3403, 10, -3 },
{ 102988, 10, -4 },
{ 52152, 10, -4 },
{ 25369, 10, -4 },
{ 72988, 10, -4 },
{ 87988, 10, -4 },
{ 87988, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 57988, 10, -4 },
{ 52152, 10, -4 },
{ 3403, 10, -3 },
{ 55259, 10, -4 },
{ 67988, 10, -4 },
{ 72988, 10, -4 },
{ 82988, 10, -4 },
{ 82988, 10, -4 },
{ 97988, 10, -4 },
{ 102988, 10, -4 },
{ 112988, 10, -4 },
{ 97988, 10, -4 },
{ 117988, 10, -4 },
{ 102988, 10, -4 },
{ 112988, 10, -4 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 54078, 10, -4 },
{ 2, 10, 0 },
{ 49366, 10, -4 },
{ 57185, 10, -4 },
{ 61152, 10, -4 },
{ 69888, 10, -4 },
{ 86088, 10, -4 },
{ 84888, 10, -4 },
{ 116088, 10, -4 },
{ 91788, 10, -4 },
{ 124188, 10, -4 },
{ 99888, 10, -4 },
{ 116088, 10, -4 }
},
y {
{ 7126, 10, -4 },
{ -4214, 10, -4 },
{ -20922, 10, -4 },
{ -7874, 10, -4 },
{ -4214, 10, -4 },
{ -12874, 10, -4 },
{ 4446, 10, -4 },
{ -17874, 10, -4 },
{ -22874, 10, -4 },
{ -7874, 10, -4 },
{ -17874, 10, -4 },
{ -12874, 10, -4 },
{ -4827, 10, -4 },
{ -2874, 10, -4 },
{ -30427, 10, -4 },
{ -12874, 10, -4 },
{ -21535, 10, -4 },
{ -4214, 10, -4 },
{ -21535, 10, -4 },
{ 4446, 10, -4 },
{ 13106, 10, -4 },
{ 13106, 10, -4 },
{ 21767, 10, -4 },
{ 21767, 10, -4 },
{ 30427, 10, -4 },
{ 30427, 10, -4 },
{ -27624, 10, -4 },
{ -27624, 10, -4 },
{ -16798, 10, -4 },
{ -237, 10, -2 },
{ 1066, 10, -4 },
{ -4774, 10, -4 },
{ -32353, 10, -4 },
{ -3632, 10, -3 },
{ -28501, 10, -4 },
{ -26904, 10, -4 },
{ -26904, 10, -4 },
{ 9815, 10, -4 },
{ 7737, 10, -4 },
{ 21767, 10, -4 },
{ 21767, 10, -4 },
{ 35796, 10, -4 },
{ 35796, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
6,
8,
10,
12,
16,
17,
21,
21,
22,
23,
24,
25
},
aid2 {
8,
12,
16,
18,
18,
19,
10,
13,
13,
17,
19,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 536, 10, 0 }
},
{
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 4
},
{
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 3
},
{
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 '00000371E07BB0000000000000000000000000000001600000003C58
8000000000005801F000001E00100000000C08C19E043F9097CC1000A803357774008280293502
A009D8A13864D88868FAC0DDD1942588689702C8C9E71C89C09E00000000000000000000000000
000000000000000000'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-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-
2-yl)pyrimidin-2-yl]benzamide"
},
{
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-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-
2-yl)-2-pyrimidinyl]benzamide"
},
{
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-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[
3,2-c]pyridin-2-yl)pyrimidin-2-yl]benzamide"
},
{
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-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-
2-yl)pyrimidin-2-yl]benzamide"
},
{
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-[4-(1-methyl-4-oxidanylidene-6,7-dihydro-5H-pyrrolo[3,2-
c]pyridin-2-yl)pyrimidin-2-yl]benzamide"
},
{
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 "N-[4-(4-keto-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin
-2-yl)pyrimidin-2-yl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H17N5O2/c1-24-15-8-10-20-18(26)13(15)11-16(24)
14-7-9-21-19(22-14)23-17(25)12-5-3-2-4-6-12/h2-7,9,11H,8,10H2,1H3,(H,20,26)(H,
21,22,23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BWLZQHMBJGAPOZ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 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 "347.13822480"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H17N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "347.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=C(C=C1C3=NC(=NC=C3)NC(=O)C4=CC=CC=C4)C(=O)NCC2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=C(C=C1C3=NC(=NC=C3)NC(=O)C4=CC=CC=C4)C(=O)NCC2"
},
{
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 { 889, 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 "347.13822480"
}
},
count {
heavy-atom 26,
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
}
}
}