PC-Compounds ::= {
{
id {
id cid 11507802
},
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
},
element {
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
7,
7,
7,
7,
8,
8,
9,
9,
9,
11,
11,
12,
12,
13,
14,
15,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23
},
aid2 {
16,
5,
10,
16,
16,
21,
22,
6,
10,
6,
8,
10,
24,
25,
11,
12,
13,
14,
15,
13,
26,
14,
27,
28,
29,
17,
18,
19,
30,
20,
31,
23,
32,
23,
33,
34,
35,
36,
37,
38,
39,
40
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 51724, 10, -4 },
{ 34782, 10, -4 },
{ 40134, 10, -4 },
{ 26691, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 35827, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 42213, 10, -4 },
{ 53147, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 35827, 10, -4 },
{ 47565, 10, -4 },
{ 30623, 10, -4 },
{ 44487, 10, -4 },
{ 46608, 10, -4 },
{ 50593, 10, -4 },
{ 30457, 10, -4 },
{ 58517, 10, -4 },
{ 30457, 10, -4 },
{ 58517, 10, -4 },
{ 58517, 10, -4 },
{ 30457, 10, -4 },
{ 58517, 10, -4 },
{ 30457, 10, -4 },
{ 43417, 10, -4 },
{ 52173, 10, -4 },
{ 51714, 10, -4 },
{ 28707, 10, -4 },
{ 24727, 10, -4 },
{ 32539, 10, -4 },
{ 44487, 10, -4 }
},
y {
{ -29492, 10, -4 },
{ -25891, 10, -4 },
{ -42363, 10, -4 },
{ -11878, 10, -4 },
{ -2797, 10, -3 },
{ -19309, 10, -4 },
{ -10945, 10, -4 },
{ -945, 10, -4 },
{ 19055, 10, -4 },
{ -15945, 10, -4 },
{ 4055, 10, -4 },
{ 4055, 10, -4 },
{ 14055, 10, -4 },
{ 14055, 10, -4 },
{ 29055, 10, -4 },
{ -32582, 10, -4 },
{ 34055, 10, -4 },
{ 34055, 10, -4 },
{ 44055, 10, -4 },
{ 44055, 10, -4 },
{ -49055, 10, -4 },
{ -45454, 10, -4 },
{ 49055, 10, -4 },
{ -16771, 10, -4 },
{ -9869, 10, -4 },
{ 955, 10, -4 },
{ 955, 10, -4 },
{ 17155, 10, -4 },
{ 17155, 10, -4 },
{ 30955, 10, -4 },
{ 30955, 10, -4 },
{ 47155, 10, -4 },
{ 47155, 10, -4 },
{ -53662, 10, -4 },
{ -53203, 10, -4 },
{ -44447, 10, -4 },
{ -39557, 10, -4 },
{ -47369, 10, -4 },
{ -5135, 10, -3 },
{ 55255, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
5,
8,
8,
9,
9,
11,
12,
15,
15,
17,
18,
19,
20
},
aid2 {
5,
10,
6,
10,
6,
11,
12,
13,
14,
13,
14,
17,
18,
19,
20,
23,
23
}
}
}
}
}
},
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 { 388, 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 0
},
{
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 '00000371E07BA0000000000000000000000000000001600000003060
0000000000000001D000001E00080000000C00811B04331087080000AA02226234000200032000
801F88003800888820228091118420002887020888071080C00EC0000000000000008000000000
000000000000000000'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,N-dimethyl-5-[(4-phenylphenyl)methyl]tetrazole-1-carboxa
mide"
},
{
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,N-dimethyl-5-[(4-phenylphenyl)methyl]-1-tetrazolecarboxa
mide"
},
{
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,N-dimethyl-5-[(4-phenylphenyl)methyl]tetra
zole-1-carboxamide"
},
{
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,N-dimethyl-5-[(4-phenylphenyl)methyl]tetrazole-1-carboxa
mide"
},
{
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,N-dimethyl-5-[(4-phenylphenyl)methyl]-1,2,3,4-tetrazole-
1-carboxamide"
},
{
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 "N,N-dimethyl-5-(4-phenylbenzyl)tetrazole-1-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H17N5O/c1-21(2)17(23)22-16(18-19-20-22)12-13-8
-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GZNIYOXWFCDBBJ-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 { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "307.14331018"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H17N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "307.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C(=O)N1C(=NN=N1)CC2=CC=C(C=C2)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C(=O)N1C(=NN=N1)CC2=CC=C(C=C2)C3=CC=CC=C3"
},
{
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 { 639, 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 "307.14331018"
}
},
count {
heavy-atom 23,
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
}
}
}