PC-Compounds ::= {
{
id {
id cid 44416424
},
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,
51,
52,
53,
54,
55
},
element {
cl,
o,
o,
n,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
28,
9,
26,
9,
13,
42,
14,
17,
44,
15,
17,
23,
26,
51,
9,
10,
11,
12,
33,
34,
35,
36,
37,
38,
39,
40,
41,
16,
18,
15,
16,
19,
43,
20,
19,
45,
46,
21,
22,
24,
47,
25,
48,
24,
25,
49,
50,
27,
28,
29,
30,
31,
52,
32,
53,
32,
54,
55
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 14226, 10, -3 },
{ 3732, 10, -3 },
{ 12726, 10, -3 },
{ 45981, 10, -4 },
{ 81424, 10, -4 },
{ 81424, 10, -4 },
{ 12726, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 8726, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 9726, 10, -3 },
{ 10226, 10, -3 },
{ 10226, 10, -3 },
{ 11726, 10, -3 },
{ 11226, 10, -3 },
{ 11226, 10, -3 },
{ 13226, 10, -3 },
{ 14226, 10, -3 },
{ 14726, 10, -3 },
{ 14726, 10, -3 },
{ 15726, 10, -3 },
{ 15726, 10, -3 },
{ 16226, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 18291, 10, -4 },
{ 2056, 10, -3 },
{ 2903, 10, -3 },
{ 3903, 10, -3 },
{ 3676, 10, -3 },
{ 28291, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 8335, 10, -3 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 9916, 10, -3 },
{ 9916, 10, -3 },
{ 11536, 10, -3 },
{ 11536, 10, -3 },
{ 13036, 10, -3 },
{ 14416, 10, -3 },
{ 16036, 10, -3 },
{ 16036, 10, -3 },
{ 16846, 10, -3 }
},
y {
{ -2232, 10, -3 },
{ -134, 10, -3 },
{ -1366, 10, -3 },
{ 1366, 10, -3 },
{ 11708, 10, -4 },
{ -4387, 10, -4 },
{ 366, 10, -3 },
{ 1366, 10, -3 },
{ 866, 10, -3 },
{ 1866, 10, -3 },
{ 5, 10, -1 },
{ 2232, 10, -3 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ -134, 10, -3 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ -134, 10, -3 },
{ -634, 10, -3 },
{ 366, 10, -3 },
{ 1232, 10, -3 },
{ -5, 10, -1 },
{ 366, 10, -3 },
{ 1232, 10, -3 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -1366, 10, -3 },
{ 366, 10, -3 },
{ -1366, 10, -3 },
{ 366, 10, -3 },
{ -5, 10, -1 },
{ 2403, 10, -3 },
{ 2176, 10, -3 },
{ 13291, 10, -4 },
{ 81, 10, -2 },
{ -369, 10, -4 },
{ 19, 10, -2 },
{ 1922, 10, -3 },
{ 2769, 10, -3 },
{ 2542, 10, -3 },
{ 1986, 10, -3 },
{ 1986, 10, -3 },
{ 17601, 10, -4 },
{ -444, 10, -3 },
{ -1254, 10, -3 },
{ 1769, 10, -3 },
{ -10369, 10, -4 },
{ 1769, 10, -3 },
{ -10369, 10, -4 },
{ 903, 10, -3 },
{ 903, 10, -3 },
{ -1903, 10, -3 },
{ 903, 10, -3 },
{ -5, 10, -1 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
13,
13,
14,
14,
15,
18,
20,
20,
21,
22,
23,
23,
27,
27,
28,
29,
30,
31
},
aid2 {
14,
17,
15,
17,
16,
18,
15,
16,
19,
19,
21,
22,
24,
25,
24,
25,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 673, 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 3
},
{
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 3
},
{
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 5
},
{
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 '00000371E07BB0000400000000000000000000000001600000003060
C000000000005801F400001E02100000000E0A819F2033D0B6C99000A8032772740082802DA517
A00999213076D88868B2C1DFD1942508689402C8CDA71888008E08008000040100201001000008
020040000000000000'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 "2-chloro-N-[4-[6-(2,2-dimethylpropanoylamino)-1H-benzimida
zol-2-yl]phenyl]benzamide"
},
{
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 "2-chloro-N-[4-[6-[(2,2-dimethyl-1-oxopropyl)amino]-1H-benz
imidazol-2-yl]phenyl]benzamide"
},
{
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 "2-chloro-N-[4-[6-(2,2-dimethylpropanoylamino)-1H
-benzimidazol-2-yl]phenyl]benzamide"
},
{
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 "2-chloro-N-[4-[6-(2,2-dimethylpropanoylamino)-1H-benzimida
zol-2-yl]phenyl]benzamide"
},
{
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 "2-chloranyl-N-[4-[6-(2,2-dimethylpropanoylamino)-1H-benzim
idazol-2-yl]phenyl]benzamide"
},
{
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 "2-chloro-N-[4-[6-(pivaloylamino)-1H-benzimidazol-2-yl]phen
yl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H23ClN4O2/c1-25(2,3)24(32)28-17-12-13-20-21(14
-17)30-22(29-20)15-8-10-16(11-9-15)27-23(31)18-6-4-5-7-19(18)26/h4-14H,1-3H3,(
H,27,31)(H,28,32)(H,29,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WPWODYUMTXQMLE-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 { 52, 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 "446.1509537"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H23ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "446.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CC=C(C=C3)NC(=O)C4=C
C=CC=C4Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CC=C(C=C3)NC(=O)C4=C
C=CC=C4Cl"
},
{
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 { 869, 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 "446.1509537"
}
},
count {
heavy-atom 32,
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
}
}
}