PC-Compounds ::= {
{
id {
id cid 35802
},
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 {
f,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
12,
12,
13,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
23,
23,
23
},
aid2 {
21,
15,
22,
23,
22,
8,
14,
25,
9,
14,
14,
22,
28,
9,
11,
12,
11,
13,
15,
24,
13,
26,
27,
16,
17,
18,
19,
29,
20,
30,
21,
31,
21,
32,
33,
34,
35
},
order {
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 12092, 10, -3 },
{ 10592, 10, -3 },
{ 90084, 10, -4 },
{ 90084, 10, -4 },
{ 10592, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 9592, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 11092, 10, -3 },
{ 12592, 10, -3 },
{ 71962, 10, -4 },
{ 9201, 10, -3 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 10902, 10, -3 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 120551, 10, -4 },
{ 12902, 10, -3 },
{ 131289, 10, -4 }
},
y {
{ -1134, 10, -3 },
{ 1866, 10, -3 },
{ -1, 10, 0 },
{ -1866, 10, -3 },
{ 6708, 10, -4 },
{ -9387, 10, -4 },
{ -134, 10, -3 },
{ 366, 10, -3 },
{ -634, 10, -3 },
{ 366, 10, -3 },
{ 866, 10, -3 },
{ -1134, 10, -3 },
{ -634, 10, -3 },
{ -134, 10, -3 },
{ 866, 10, -3 },
{ 366, 10, -3 },
{ 866, 10, -3 },
{ -634, 10, -3 },
{ 366, 10, -3 },
{ -1134, 10, -3 },
{ -634, 10, -3 },
{ -1, 10, 0 },
{ -1866, 10, -3 },
{ 1486, 10, -3 },
{ 12601, 10, -4 },
{ -1754, 10, -3 },
{ -944, 10, -3 },
{ 403, 10, -3 },
{ 1486, 10, -3 },
{ -944, 10, -3 },
{ 676, 10, -3 },
{ -1754, 10, -3 },
{ -2176, 10, -3 },
{ -2403, 10, -3 },
{ -1556, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
8,
8,
9,
10,
10,
12,
16,
16,
17,
18,
19,
20
},
aid2 {
8,
14,
9,
14,
9,
11,
12,
11,
13,
13,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 454, 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 5
},
{
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 '00000371C07B31000000000000000000000000000001600000003060
0000000000005801F400001F00100000000C0C819E0A33D8B6C99400A803A4727C0082802DA512
A00999213074D98868B2C09D9194210868910248C9A71C89C09E08000040000000201000008000
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 "methyl
N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate"
},
{
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-[6-[(4-fluorophenyl)-oxomethyl]-1H-benzimidazol-2-yl]car
bamic acid methyl ester"
},
{
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 "methyl
N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate"
},
{
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 "methyl
N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate"
},
{
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 "methyl
N-[6-(4-fluorophenyl)carbonyl-1H-benzimidazol-2-yl]carbamate"
},
{
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-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamic acid
methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(1
2)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CPEUVMUXAHMANV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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 "313.08626942"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H12FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "313.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F"
},
{
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 { 841, 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 "313.08626942"
}
},
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
}
}
}