PC-Compounds ::= {
{
id {
id cid 3168
},
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,
44,
45,
46,
47,
48,
49,
50
},
element {
f,
o,
o,
n,
n,
n,
c,
c,
c,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
15,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
28,
16,
19,
7,
9,
11,
10,
14,
16,
16,
17,
42,
8,
29,
30,
10,
31,
32,
12,
33,
34,
12,
13,
35,
36,
37,
15,
38,
39,
17,
18,
19,
40,
41,
20,
21,
43,
23,
22,
44,
22,
45,
46,
24,
25,
26,
47,
27,
48,
28,
49,
28,
50
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 94312, 10, -4 },
{ 62619, 10, -4 },
{ 88564, 10, -4 },
{ 56103, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 46318, 10, -4 },
{ 43211, 10, -4 },
{ 62781, 10, -4 },
{ 49889, 10, -4 },
{ 59209, 10, -4 },
{ 59674, 10, -4 },
{ 68994, 10, -4 },
{ 3732, 10, -3 },
{ 72101, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 81886, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 84993, 10, -4 },
{ 94778, 10, -4 },
{ 78314, 10, -4 },
{ 97884, 10, -4 },
{ 81421, 10, -4 },
{ 91206, 10, -4 },
{ 46112, 10, -4 },
{ 40179, 10, -4 },
{ 37742, 10, -4 },
{ 39385, 10, -4 },
{ 6825, 10, -3 },
{ 66607, 10, -4 },
{ 59004, 10, -4 },
{ 53071, 10, -4 },
{ 63815, 10, -4 },
{ 692, 10, -2 },
{ 75132, 10, -4 },
{ 71895, 10, -4 },
{ 65963, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 98918, 10, -4 },
{ 72247, 10, -4 },
{ 103951, 10, -4 },
{ 7728, 10, -3 }
},
y {
{ 5583, 10, -3 },
{ -41889, 10, -4 },
{ 10366, 10, -4 },
{ -5326, 10, -4 },
{ -33842, 10, -4 },
{ -49936, 10, -4 },
{ -7388, 10, -4 },
{ -16893, 10, -4 },
{ -12769, 10, -4 },
{ -24336, 10, -4 },
{ 4179, 10, -4 },
{ -22274, 10, -4 },
{ 6241, 10, -4 },
{ -36889, 10, -4 },
{ 15747, 10, -4 },
{ -41889, 10, -4 },
{ -46889, 10, -4 },
{ -31889, 10, -4 },
{ 17809, 10, -4 },
{ -51889, 10, -4 },
{ -36889, 10, -4 },
{ -46889, 10, -4 },
{ 27314, 10, -4 },
{ 29376, 10, -4 },
{ 34757, 10, -4 },
{ 38881, 10, -4 },
{ 44262, 10, -4 },
{ 46324, 10, -4 },
{ -1192, 10, -4 },
{ -6515, 10, -4 },
{ -13973, 10, -4 },
{ -21772, 10, -4 },
{ -15689, 10, -4 },
{ -789, 10, -3 },
{ 10376, 10, -4 },
{ 5053, 10, -4 },
{ -26889, 10, -4 },
{ 45, 10, -4 },
{ 5368, 10, -4 },
{ 21943, 10, -4 },
{ 1662, 10, -3 },
{ -5583, 10, -3 },
{ -25689, 10, -4 },
{ -58089, 10, -4 },
{ -33789, 10, -4 },
{ -49989, 10, -4 },
{ 24761, 10, -4 },
{ 33478, 10, -4 },
{ 4016, 10, -3 },
{ 48877, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
14,
14,
17,
18,
20,
21,
23,
23,
24,
25,
26,
27
},
aid2 {
14,
16,
16,
17,
17,
18,
20,
21,
22,
22,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 615, 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 1
},
{
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 6
},
{
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 '00000371E07B31000000000000000000000000000001600000003060
80000000000058014000001F00100000000C0CC1980C31C083C000008802A45250008200002502
000888010874C8886032C0D591942108689402C8C9A71C88808E00000000000000200000000000
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 "3-[1-[4-(4-fluorophenyl)-4-oxo-butyl]-3,6-dihydro-2H-pyrid
in-4-yl]-1H-benzimidazol-2-one"
},
{
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 "3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridi
n-4-yl]-1H-benzimidazol-2-one"
},
{
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 "3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H
-pyridin-4-yl]-1H-benzimidazol-2-one"
},
{
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 "3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridi
n-4-yl]-1H-benzimidazol-2-one"
},
{
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 "3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-3,6-dihydr
o-2H-pyridin-4-yl]-1H-benzimidazol-2-one"
},
{
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 "3-[1-[4-(4-fluorophenyl)-4-keto-butyl]-3,6-dihydro-2H-pyri
din-4-yl]-1H-benzimidazol-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25
-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,
(H,24,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RMEDXOLNCUSCGS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "379.16960512"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H22FN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "379.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)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 { 526, 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 "379.16960512"
}
},
count {
heavy-atom 28,
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
}
}
}