PC-Compounds ::= {
{
id {
id cid 9613210
},
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 {
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25
},
aid2 {
2,
7,
10,
9,
14,
18,
35,
6,
18,
37,
15,
18,
12,
8,
11,
9,
12,
13,
16,
17,
26,
27,
28,
29,
30,
31,
32,
15,
19,
20,
21,
33,
22,
34,
24,
36,
25,
38,
23,
39,
23,
40,
41,
25,
42,
43
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 4,
right 12,
rtop 8,
rbottom 29,
parity same,
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
},
conformers {
{
x {
{ 85983, 10, -4 },
{ 94643, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 78551, 10, -4 },
{ 82619, 10, -4 },
{ 92564, 10, -4 },
{ 84938, 10, -4 },
{ 6877, 10, -3 },
{ 77619, 10, -4 },
{ 99255, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 93028, 10, -4 },
{ 75802, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 91982, 10, -4 },
{ 74757, 10, -4 },
{ 82847, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 67481, 10, -4 },
{ 62705, 10, -4 },
{ 70059, 10, -4 },
{ 80719, 10, -4 },
{ 103863, 10, -4 },
{ 103404, 10, -4 },
{ 94648, 10, -4 },
{ 98692, 10, -4 },
{ 70786, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 65719, 10, -4 },
{ 2866, 10, -3 },
{ 96998, 10, -4 },
{ 69093, 10, -4 },
{ 82199, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -8626, 10, -4 },
{ -3626, 10, -4 },
{ 32568, 10, -4 },
{ 24521, 10, -4 },
{ 16474, 10, -4 },
{ 15861, 10, -4 },
{ -1935, 10, -4 },
{ 7201, 10, -4 },
{ 6155, 10, -4 },
{ -18571, 10, -4 },
{ -4014, 10, -4 },
{ 15861, 10, -4 },
{ 13587, 10, -4 },
{ 29521, 10, -4 },
{ 19521, 10, -4 },
{ -24449, 10, -4 },
{ -22639, 10, -4 },
{ 24521, 10, -4 },
{ 34521, 10, -4 },
{ 14521, 10, -4 },
{ -34394, 10, -4 },
{ -32584, 10, -4 },
{ -38462, 10, -4 },
{ 29521, 10, -4 },
{ 19521, 10, -4 },
{ 2051, 10, -4 },
{ -5303, 10, -4 },
{ -10078, 10, -4 },
{ 2123, 10, -3 },
{ 9438, 10, -4 },
{ 18194, 10, -4 },
{ 17736, 10, -4 },
{ -21927, 10, -4 },
{ -18994, 10, -4 },
{ 38462, 10, -4 },
{ 40721, 10, -4 },
{ 29891, 10, -4 },
{ 8321, 10, -4 },
{ -38039, 10, -4 },
{ -35106, 10, -4 },
{ -44628, 10, -4 },
{ 32621, 10, -4 },
{ 16421, 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,
3,
3,
5,
5,
7,
8,
10,
10,
14,
14,
15,
16,
17,
19,
20,
21,
22,
24
},
aid2 {
2,
7,
9,
14,
18,
15,
18,
8,
9,
16,
17,
15,
19,
20,
21,
22,
24,
25,
23,
23,
25
}
}
}
}
}
},
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 { 463, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 4
},
{
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 '00000371E07B8000000000000000000000000000000162C000003060
0000000000005801FC00001C00180000000C08C11E0433D0B6EB9000A2033463640092842DA112
A01D99203074988868E2C0D9D194A408789802C8C8271000000A00000000000000200000000000
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 "N-[(E)-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyleneamino]
-1H-benzimidazol-2-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 "N-[(E)-(3,5-dimethyl-1-phenyl-4-pyrazolyl)methylideneamino
]-1H-benzimidazol-2-amine"
},
{
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 "N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)me
thylideneamino]-1H-benzimidazol-2-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 "N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino
]-1H-benzimidazol-2-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 "N-[(E)-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methylideneamin
o]-1H-benzimidazol-2-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 "1H-benzimidazol-2-yl-[(E)-(3,5-dimethyl-1-phenyl-pyrazol-4
-yl)methyleneamino]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H18N6/c1-13-16(14(2)25(24-13)15-8-4-3-5-9-15)1
2-20-23-19-21-17-10-6-7-11-18(17)22-19/h3-12H,1-2H3,(H2,21,22,23)/b20-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZLHIBKOWMNNATL-UDWIEESQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 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 "330.15929460"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H18N6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "330.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(=NN1C2=CC=CC=C2)C)C=NNC3=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=C(C(=NN1C2=CC=CC=C2)C)/C=N/NC3=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 { 709, 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 "330.15929460"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}