PC-Compounds ::= {
{
id {
id cid 67553373
},
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,
56,
57,
58
},
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
21,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
31
},
aid2 {
30,
13,
20,
8,
13,
37,
12,
21,
46,
20,
24,
25,
12,
23,
9,
12,
32,
17,
18,
33,
11,
13,
16,
34,
14,
35,
36,
15,
22,
19,
20,
19,
38,
39,
40,
41,
42,
43,
44,
45,
23,
28,
47,
48,
49,
29,
26,
50,
51,
27,
52,
53,
27,
54,
55,
30,
56,
31,
57,
31,
58
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 9,
bottom 12,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 13,
bottom 16,
below 34,
parity any,
type tetrahedral
}
},
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,
56,
57,
58
},
conformers {
{
x {
{ 2, 10, 0 },
{ 91279, 10, -4 },
{ 116279, 10, -4 },
{ 76279, 10, -4 },
{ 55443, 10, -4 },
{ 101279, 10, -4 },
{ 55443, 10, -4 },
{ 71279, 10, -4 },
{ 76279, 10, -4 },
{ 91279, 10, -4 },
{ 101279, 10, -4 },
{ 61279, 10, -4 },
{ 86279, 10, -4 },
{ 106279, 10, -4 },
{ 101279, 10, -4 },
{ 86279, 10, -4 },
{ 86279, 10, -4 },
{ 71279, 10, -4 },
{ 91279, 10, -4 },
{ 106279, 10, -4 },
{ 45981, 10, -4 },
{ 116279, 10, -4 },
{ 45981, 10, -4 },
{ 91334, 10, -4 },
{ 105346, 10, -4 },
{ 89255, 10, -4 },
{ 97915, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 77479, 10, -4 },
{ 70079, 10, -4 },
{ 94379, 10, -4 },
{ 107105, 10, -4 },
{ 100202, 10, -4 },
{ 73179, 10, -4 },
{ 80079, 10, -4 },
{ 86279, 10, -4 },
{ 92479, 10, -4 },
{ 86279, 10, -4 },
{ 76648, 10, -4 },
{ 68179, 10, -4 },
{ 6591, 10, -3 },
{ 88179, 10, -4 },
{ 57369, 10, -4 },
{ 116279, 10, -4 },
{ 122479, 10, -4 },
{ 116279, 10, -4 },
{ 91334, 10, -4 },
{ 85168, 10, -4 },
{ 108991, 10, -4 },
{ 110716, 10, -4 },
{ 83591, 10, -4 },
{ 98563, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 35234, 10, -4 },
{ 25234, 10, -4 },
{ -18067, 10, -4 },
{ 16574, 10, -4 },
{ 33281, 10, -4 },
{ -26728, 10, -4 },
{ 17187, 10, -4 },
{ 25234, 10, -4 },
{ 33894, 10, -4 },
{ 7913, 10, -4 },
{ 7913, 10, -4 },
{ 25234, 10, -4 },
{ 16574, 10, -4 },
{ -747, 10, -4 },
{ -9407, 10, -4 },
{ -747, 10, -4 },
{ 33894, 10, -4 },
{ 42554, 10, -4 },
{ -9407, 10, -4 },
{ -18067, 10, -4 },
{ 30234, 10, -4 },
{ -747, 10, -4 },
{ 20234, 10, -4 },
{ -27773, 10, -4 },
{ -35863, 10, -4 },
{ -37554, 10, -4 },
{ -42554, 10, -4 },
{ 35234, 10, -4 },
{ 15234, 10, -4 },
{ 30234, 10, -4 },
{ 20234, 10, -4 },
{ 25234, 10, -4 },
{ 33894, 10, -4 },
{ 13283, 10, -4 },
{ 10034, 10, -4 },
{ 14019, 10, -4 },
{ 11204, 10, -4 },
{ -747, 10, -4 },
{ 27694, 10, -4 },
{ 33894, 10, -4 },
{ 40094, 10, -4 },
{ 45654, 10, -4 },
{ 47924, 10, -4 },
{ 39454, 10, -4 },
{ -14776, 10, -4 },
{ 39174, 10, -4 },
{ -6947, 10, -4 },
{ -747, 10, -4 },
{ 5453, 10, -4 },
{ -21573, 10, -4 },
{ -27125, 10, -4 },
{ -40879, 10, -4 },
{ -32763, 10, -4 },
{ -40076, 10, -4 },
{ -4872, 10, -3 },
{ 41434, 10, -4 },
{ 9034, 10, -4 },
{ 17134, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
10,
21,
21,
23,
28,
29,
30
},
aid2 {
12,
21,
12,
23,
9,
13,
23,
28,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 797, 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 2
},
{
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 '00000371E07BB0000400000000000000000000000001620000003040
0000000000005801F000001E02100000000D2AC1972433D0B7C99000A8032772740082802DA117
A00999A13876D88868B2C19B91942008689602C8C9271800000C00004000020000200000800004
000040000000000000'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 "N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-propyl]-4-(2
,5-dihydropyrrole-1-carbonyl)-5-methyl-cyclohexa-2,4-diene-1-carboxamide"
},
{
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 "N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-[2,
5-dihydropyrrol-1-yl(oxo)methyl]-5-methyl-1-cyclohexa-2,4-dienecarboxamide"
},
{
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 "N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methy
lpropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-5-methylcyclohexa-2,4-diene-1-carbo
xamide"
},
{
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 "N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2,
5-dihydropyrrole-1-carbonyl)-5-methylcyclohexa-2,4-diene-1-carboxamide"
},
{
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 "N-[1-(6-chloranyl-1H-benzimidazol-2-yl)-2-methyl-propyl]-4
-(2,5-dihydropyrrol-1-ylcarbonyl)-5-methyl-cyclohexa-2,4-diene-1-carboxamide"
},
{
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 "N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methyl-propyl]-5-me
thyl-4-(3-pyrroline-1-carbonyl)cyclohexa-2,4-diene-1-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H27ClN4O2/c1-14(2)21(22-26-19-9-7-17(25)13-20(
19)27-22)28-23(30)16-6-8-18(15(3)12-16)24(31)29-10-4-5-11-29/h4-9,13-14,16,21H
,10-12H2,1-3H3,(H,26,27)(H,28,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CPPNFNFCYGRZSZ-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 { 36, 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 "438.1822538"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "438.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(C1)C(=O)NC(C2=NC3=C(N2)C=C(C=C3)Cl)C(C)C)C(=O)N
4CC=CC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(C1)C(=O)NC(C2=NC3=C(N2)C=C(C=C3)Cl)C(C)C)C(=O)N
4CC=CC4"
},
{
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 { 781, 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 "438.1822538"
}
},
count {
heavy-atom 31,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}