PC-Compounds ::= {
{
id {
id cid 44416537
},
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
},
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
14,
14,
15,
16,
16,
17,
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,
12,
26,
12,
13,
40,
15,
19,
44,
17,
19,
23,
26,
49,
9,
10,
12,
33,
11,
34,
35,
11,
36,
37,
38,
39,
14,
16,
15,
41,
17,
18,
42,
18,
43,
20,
21,
22,
24,
45,
25,
46,
24,
25,
47,
48,
27,
28,
29,
30,
31,
50,
32,
51,
32,
52,
53
},
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,
double,
single,
single,
single,
double,
double,
single,
single,
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
},
conformers {
{
x {
{ 145847, 10, -4 },
{ 40908, 10, -4 },
{ 130847, 10, -4 },
{ 49568, 10, -4 },
{ 85011, 10, -4 },
{ 85011, 10, -4 },
{ 130847, 10, -4 },
{ 32247, 10, -4 },
{ 29659, 10, -4 },
{ 22588, 10, -4 },
{ 2, 10, 0 },
{ 40908, 10, -4 },
{ 58228, 10, -4 },
{ 66888, 10, -4 },
{ 75549, 10, -4 },
{ 58228, 10, -4 },
{ 75549, 10, -4 },
{ 66888, 10, -4 },
{ 90847, 10, -4 },
{ 100847, 10, -4 },
{ 105847, 10, -4 },
{ 105847, 10, -4 },
{ 120847, 10, -4 },
{ 115847, 10, -4 },
{ 115847, 10, -4 },
{ 135847, 10, -4 },
{ 145847, 10, -4 },
{ 150847, 10, -4 },
{ 150847, 10, -4 },
{ 160847, 10, -4 },
{ 160847, 10, -4 },
{ 165847, 10, -4 },
{ 31438, 10, -4 },
{ 35648, 10, -4 },
{ 28055, 10, -4 },
{ 166, 10, -2 },
{ 24193, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 49568, 10, -4 },
{ 66888, 10, -4 },
{ 52859, 10, -4 },
{ 66888, 10, -4 },
{ 86937, 10, -4 },
{ 102747, 10, -4 },
{ 102747, 10, -4 },
{ 118947, 10, -4 },
{ 118947, 10, -4 },
{ 133947, 10, -4 },
{ 147747, 10, -4 },
{ 163947, 10, -4 },
{ 163947, 10, -4 },
{ 172047, 10, -4 }
},
y {
{ -2282, 10, -3 },
{ -1839, 10, -4 },
{ -1416, 10, -3 },
{ 13161, 10, -4 },
{ 11208, 10, -4 },
{ -4887, 10, -4 },
{ 3161, 10, -4 },
{ 13161, 10, -4 },
{ 2282, 10, -3 },
{ 10573, 10, -4 },
{ 20232, 10, -4 },
{ 8161, 10, -4 },
{ 8161, 10, -4 },
{ 13161, 10, -4 },
{ 8161, 10, -4 },
{ -1839, 10, -4 },
{ -1839, 10, -4 },
{ -6839, 10, -4 },
{ 3161, 10, -4 },
{ 3161, 10, -4 },
{ 11821, 10, -4 },
{ -55, 10, -2 },
{ 3161, 10, -4 },
{ 11821, 10, -4 },
{ -55, 10, -2 },
{ -55, 10, -2 },
{ -55, 10, -2 },
{ -1416, 10, -3 },
{ 3161, 10, -4 },
{ -1416, 10, -3 },
{ 3161, 10, -4 },
{ -55, 10, -2 },
{ 7014, 10, -4 },
{ 24425, 10, -4 },
{ 28809, 10, -4 },
{ 8968, 10, -4 },
{ 4584, 10, -4 },
{ 26221, 10, -4 },
{ 18627, 10, -4 },
{ 19361, 10, -4 },
{ 19361, 10, -4 },
{ -4939, 10, -4 },
{ -13039, 10, -4 },
{ 17101, 10, -4 },
{ 1719, 10, -3 },
{ -10869, 10, -4 },
{ 1719, 10, -3 },
{ -10869, 10, -4 },
{ 853, 10, -3 },
{ 853, 10, -3 },
{ -19529, 10, -4 },
{ 853, 10, -3 },
{ -55, 10, -2 }
},
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,
15,
16,
17,
20,
20,
21,
22,
23,
23,
27,
27,
28,
29,
30,
31
},
aid2 {
15,
19,
17,
19,
14,
16,
15,
17,
18,
18,
21,
22,
24,
25,
24,
25,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 679, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07BB0000400000000000000000000006001600000003060
C000000000005801F400001E02100000000D0A819F2031D0B6C99000A8032772740082802DA517
A00999213076D88868B2C1DFD1942508689402C8CDA71888008E08008000040100201001000008
020040000000000000'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 "2-chloro-N-[4-[6-(cyclobutanecarbonylamino)-1H-benzimidazo
l-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 "2021.05.07"
},
value sval "2-chloro-N-[4-[6-[[cyclobutyl(oxo)methyl]amino]-1H-benzimi
dazol-2-yl]phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-chloro-N-[4-[6-(cyclobutanecarbonylamino)-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 "2021.05.07"
},
value sval "2-chloro-N-[4-[6-(cyclobutanecarbonylamino)-1H-benzimidazo
l-2-yl]phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-chloranyl-N-[4-[6-(cyclobutylcarbonylamino)-1H-benzimida
zol-2-yl]phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-chloro-N-[4-[6-(cyclobutanecarbonylamino)-1H-benzimidazo
l-2-yl]phenyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H21ClN4O2/c26-20-7-2-1-6-19(20)25(32)27-17-10-
8-15(9-11-17)23-29-21-13-12-18(14-22(21)30-23)28-24(31)16-4-3-5-16/h1-2,6-14,1
6H,3-5H2,(H,27,32)(H,28,31)(H,29,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UGUHVOJNAPXDDU-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "444.1353036"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H21ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "444.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=C
C=CC=C5Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=C
C=CC=C5Cl"
},
{
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 { 869, 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 "444.1353036"
}
},
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
}
}
}