PC-Compounds ::= {
{
id {
id cid 16046196
},
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 {
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,
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,
12,
12,
13,
13,
14,
15,
15,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
27,
11,
25,
11,
12,
37,
14,
18,
41,
16,
18,
22,
25,
46,
9,
10,
11,
32,
10,
33,
34,
35,
36,
13,
15,
14,
38,
16,
17,
39,
17,
40,
19,
20,
21,
23,
42,
24,
43,
23,
24,
44,
45,
26,
27,
28,
29,
30,
47,
31,
48,
31,
49,
50
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 1436, 10, -2 },
{ 3866, 10, -3 },
{ 1286, 10, -2 },
{ 4732, 10, -3 },
{ 82764, 10, -4 },
{ 82764, 10, -4 },
{ 1286, 10, -2 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 73301, 10, -4 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 64641, 10, -4 },
{ 886, 10, -2 },
{ 986, 10, -2 },
{ 1036, 10, -2 },
{ 1036, 10, -2 },
{ 1186, 10, -2 },
{ 1136, 10, -2 },
{ 1136, 10, -2 },
{ 1336, 10, -2 },
{ 1436, 10, -2 },
{ 1486, 10, -2 },
{ 1486, 10, -2 },
{ 1586, 10, -2 },
{ 1586, 10, -2 },
{ 1636, 10, -2 },
{ 34384, 10, -4 },
{ 2975, 10, -3 },
{ 2025, 10, -3 },
{ 14174, 10, -4 },
{ 18923, 10, -4 },
{ 4732, 10, -3 },
{ 64641, 10, -4 },
{ 50611, 10, -4 },
{ 64641, 10, -4 },
{ 8469, 10, -3 },
{ 1005, 10, -2 },
{ 1005, 10, -2 },
{ 1167, 10, -2 },
{ 1167, 10, -2 },
{ 1317, 10, -2 },
{ 1455, 10, -2 },
{ 1617, 10, -2 },
{ 1617, 10, -2 },
{ 1698, 10, -2 }
},
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 },
{ 2232, 10, -3 },
{ 1366, 10, -3 },
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 866, 10, -3 },
{ -134, 10, -3 },
{ -134, 10, -3 },
{ -634, 10, -3 },
{ 366, 10, -3 },
{ 366, 10, -3 },
{ -5, 10, -1 },
{ 1232, 10, -3 },
{ 366, 10, -3 },
{ -5, 10, -1 },
{ 1232, 10, -3 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -1366, 10, -3 },
{ 366, 10, -3 },
{ -1366, 10, -3 },
{ 366, 10, -3 },
{ -5, 10, -1 },
{ 18044, 10, -4 },
{ 26306, 10, -4 },
{ 26306, 10, -4 },
{ 15781, 10, -4 },
{ 7554, 10, -4 },
{ 1986, 10, -3 },
{ 1986, 10, -3 },
{ -444, 10, -3 },
{ -1254, 10, -3 },
{ 17601, 10, -4 },
{ -10369, 10, -4 },
{ 1769, 10, -3 },
{ -10369, 10, -4 },
{ 1769, 10, -3 },
{ 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,
12,
12,
13,
14,
15,
16,
19,
19,
20,
21,
22,
22,
26,
26,
27,
28,
29,
30
},
aid2 {
14,
18,
16,
18,
13,
15,
14,
16,
17,
17,
20,
21,
23,
24,
23,
24,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 664, 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 '00000371E07BB0000400000000000000000018000001600000003060
C000000000005801F400001E02100000000D0A819F2031D0B6C99000A8032772740082802DA517
A00999213076D88868B2C1DFD1942508689402C8CDA71888008E08008000040100201001000008
020040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-chloro-N-[4-[6-(cyclopropanecarbonylamino)-1H-benzimidaz
ol-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-[[cyclopropyl(oxo)methyl]amino]-1H-benzim
idazol-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-(cyclopropanecarbonylamino)-1H<
/I>-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-(cyclopropanecarbonylamino)-1H-benzimidaz
ol-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-(cyclopropylcarbonylamino)-1H-benzimid
azol-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-(cyclopropanecarbonylamino)-1H-benzimidaz
ol-2-yl]phenyl]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/C24H19ClN4O2/c25-19-4-2-1-3-18(19)24(31)26-16-9-7
-14(8-10-16)22-28-20-12-11-17(13-21(20)29-22)27-23(30)15-5-6-15/h1-4,7-13,15H,
5-6H2,(H,26,31)(H,27,30)(H,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "URTBMZWXWYUQAM-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 { 42, 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 "430.1196536"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H19ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "430.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC1C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=CC=C
C=C5Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC1C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5=CC=C
C=C5Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "430.1196536"
}
},
count {
heavy-atom 31,
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
}
}
}