PC-Compounds ::= {
{
id {
id cid 6484377
},
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
},
element {
o,
n,
n,
n,
n,
n,
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,
2,
2,
2,
3,
3,
3,
4,
5,
5,
6,
6,
6,
8,
8,
8,
9,
11,
11,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
10,
4,
7,
10,
7,
11,
21,
9,
7,
12,
13,
19,
20,
9,
10,
13,
15,
12,
14,
16,
22,
17,
23,
24,
25,
26,
18,
27,
18,
28,
29,
30,
31,
32,
33,
34,
35
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop 9,
lbottom 10,
right 13,
rtop 6,
rbottom 22,
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
},
conformers {
{
x {
{ 65406, 10, -4 },
{ 62619, 10, -4 },
{ 46783, 10, -4 },
{ 68497, 10, -4 },
{ 46783, 10, -4 },
{ 95233, 10, -4 },
{ 52619, 10, -4 },
{ 78007, 10, -4 },
{ 78007, 10, -4 },
{ 68497, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 86097, 10, -4 },
{ 2866, 10, -3 },
{ 86097, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 103323, 10, -4 },
{ 96278, 10, -4 },
{ 48709, 10, -4 },
{ 85449, 10, -4 },
{ 2866, 10, -3 },
{ 89742, 10, -4 },
{ 91113, 10, -4 },
{ 82453, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 99679, 10, -4 },
{ 108339, 10, -4 },
{ 106967, 10, -4 },
{ 102444, 10, -4 },
{ 96926, 10, -4 },
{ 90112, 10, -4 }
},
y {
{ -15771, 10, -4 },
{ 183, 10, -3 },
{ 9877, 10, -4 },
{ 992, 10, -3 },
{ -6217, 10, -4 },
{ -498, 10, -3 },
{ 183, 10, -3 },
{ -317, 10, -3 },
{ 683, 10, -3 },
{ -626, 10, -3 },
{ 683, 10, -3 },
{ -317, 10, -3 },
{ -9048, 10, -4 },
{ 1183, 10, -3 },
{ 12708, 10, -4 },
{ -817, 10, -3 },
{ 683, 10, -3 },
{ -317, 10, -3 },
{ -10858, 10, -4 },
{ 4965, 10, -4 },
{ 15771, 10, -4 },
{ -15214, 10, -4 },
{ 1803, 10, -3 },
{ 7692, 10, -4 },
{ 16352, 10, -4 },
{ 17724, 10, -4 },
{ -1437, 10, -3 },
{ 993, 10, -3 },
{ -627, 10, -3 },
{ -15874, 10, -4 },
{ -14502, 10, -4 },
{ -5842, 10, -4 },
{ 4317, 10, -4 },
{ 11131, 10, -4 },
{ 5613, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
11,
11,
12,
14,
16,
17
},
aid2 {
7,
11,
7,
12,
12,
14,
16,
17,
18,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 47, 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 "2021.05.07"
},
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 1
},
{
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 2
},
{
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 '00000371C073A0000000000000000000000000000001620000003000
0000000000005801F000001E00180000000C08C1960433D0B7C99000A8032576740092802DA112
A01F99213874D88868B2C0999194200878990248C8E71000000000000000000000200000000000
000040000000000000'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 "(4E)-2-(1H-benzimidazol-2-yl)-4-(dimethylaminomethylene)-5
-methyl-pyrazol-3-one"
},
{
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 "(4E)-2-(1H-benzimidazol-2-yl)-4-(dimethylaminomethylidene)
-5-methyl-3-pyrazolone"
},
{
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 "(4E)-2-(1H-benzimidazol-2-yl)-4-(dimethylami
nomethylidene)-5-methylpyrazol-3-one"
},
{
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 "(4E)-2-(1H-benzimidazol-2-yl)-4-(dimethylaminomethylidene)
-5-methylpyrazol-3-one"
},
{
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 "(4E)-2-(1H-benzimidazol-2-yl)-4-(dimethylaminomethylidene)
-5-methyl-pyrazol-3-one"
},
{
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 "(4E)-2-(1H-benzimidazol-2-yl)-4-(dimethylaminomethylene)-5
-methyl-2-pyrazolin-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H15N5O/c1-9-10(8-18(2)3)13(20)19(17-9)14-15-11
-6-4-5-7-12(11)16-14/h4-8H,1-3H3,(H,15,16)/b10-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZBRXMKUILZNZLR-CSKARUKUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "269.12766012"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H15N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "269.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NN(C(=O)C1=CN(C)C)C2=NC3=CC=CC=C3N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC\1=NN(C(=O)/C1=C/N(C)C)C2=NC3=CC=CC=C3N2"
},
{
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 { 646, 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 "269.12766012"
}
},
count {
heavy-atom 20,
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
}
}
}