PC-Compounds ::= {
{
id {
id cid 2998938
},
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
},
element {
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
7,
8,
8,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
5,
6,
7,
6,
8,
23,
7,
13,
25,
6,
9,
11,
10,
9,
12,
14,
11,
24,
15,
16,
26,
18,
19,
17,
27,
28,
29,
30,
17,
31,
32,
20,
33,
21,
34,
22,
35,
22,
36,
37
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
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
},
conformers {
{
x {
{ 62619, 10, -4 },
{ 46783, 10, -4 },
{ 65406, 10, -4 },
{ 46783, 10, -4 },
{ 68497, 10, -4 },
{ 52619, 10, -4 },
{ 68497, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 78007, 10, -4 },
{ 78007, 10, -4 },
{ 2866, 10, -3 },
{ 72098, 10, -4 },
{ 2866, 10, -3 },
{ 86097, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81879, 10, -4 },
{ 69008, 10, -4 },
{ 88571, 10, -4 },
{ 75699, 10, -4 },
{ 8548, 10, -3 },
{ 48709, 10, -4 },
{ 83023, 10, -4 },
{ 59342, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 89742, 10, -4 },
{ 91113, 10, -4 },
{ 82453, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 83795, 10, -4 },
{ 62943, 10, -4 },
{ 94635, 10, -4 },
{ 73783, 10, -4 },
{ 89629, 10, -4 }
},
y {
{ 14017, 10, -4 },
{ 22064, 10, -4 },
{ -3584, 10, -4 },
{ 597, 10, -3 },
{ 22107, 10, -4 },
{ 14017, 10, -4 },
{ 5927, 10, -4 },
{ 19017, 10, -4 },
{ 9017, 10, -4 },
{ 9017, 10, -4 },
{ 19017, 10, -4 },
{ 24017, 10, -4 },
{ -11015, 10, -4 },
{ 4017, 10, -4 },
{ 24895, 10, -4 },
{ 19017, 10, -4 },
{ 9017, 10, -4 },
{ -8936, 10, -4 },
{ -20526, 10, -4 },
{ -16368, 10, -4 },
{ -27957, 10, -4 },
{ -25878, 10, -4 },
{ 27957, 10, -4 },
{ 5373, 10, -4 },
{ -4873, 10, -4 },
{ 30217, 10, -4 },
{ -2183, 10, -4 },
{ 19879, 10, -4 },
{ 28539, 10, -4 },
{ 29911, 10, -4 },
{ 22117, 10, -4 },
{ 5917, 10, -4 },
{ -304, 10, -3 },
{ -21815, 10, -4 },
{ -15079, 10, -4 },
{ -33854, 10, -4 },
{ -30486, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
4,
4,
5,
7,
8,
8,
9,
10,
12,
13,
13,
14,
16,
18,
19,
20,
21
},
aid2 {
5,
7,
6,
8,
6,
9,
11,
10,
9,
12,
14,
11,
16,
18,
19,
17,
17,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 37, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371C07B8000000000000000000000000000000162C000003060
0000000000005801FC00001C0018000000080881160033F0B6C99000A2012662640092842FA112
A01D99203074988868E2C0D9D194A408789802C8C8271000000000000000000000200000000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(1H-benzimidazol-2-yl)-5-methyl-N-phenyl-pyrazol-3-amine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(1H-benzimidazol-2-yl)-5-methyl-N-phenyl-3-pyrazolamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(1H-benzimidazol-2-yl)-5-methyl-N-phenylpy
razol-3-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(1H-benzimidazol-2-yl)-5-methyl-N-phenylpyrazol-3-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(1H-benzimidazol-2-yl)-5-methyl-N-phenyl-pyrazol-3-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2-(1H-benzimidazol-2-yl)-5-methyl-pyrazol-3-yl]-phenyl-am
ine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H15N5/c1-12-11-16(18-13-7-3-2-4-8-13)22(21-12)
17-19-14-9-5-6-10-15(14)20-17/h2-11,18H,1H3,(H,19,20)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OPULBKSGWBRFAG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "289.13274550"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H15N5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "289.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NN(C(=C1)NC2=CC=CC=C2)C3=NC4=CC=CC=C4N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NN(C(=C1)NC2=CC=CC=C2)C3=NC4=CC=CC=C4N3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 585, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "289.13274550"
}
},
count {
heavy-atom 22,
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 3
}
}
}