PC-Compounds ::= {
{
id {
id cid 67553083
},
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
},
element {
cl,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
18,
18,
19,
21,
21,
21,
23,
23,
24,
25,
25,
26,
26,
27,
28
},
aid2 {
14,
27,
11,
20,
11,
12,
13,
20,
21,
42,
22,
23,
43,
22,
24,
10,
11,
14,
29,
15,
30,
31,
18,
32,
33,
19,
34,
35,
17,
16,
36,
17,
20,
37,
19,
38,
39,
22,
40,
41,
24,
25,
26,
27,
44,
28,
45,
28,
46
},
order {
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 14,
below 29,
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
},
conformers {
{
x {
{ 116279, 10, -4 },
{ 2, 10, 0 },
{ 116279, 10, -4 },
{ 91279, 10, -4 },
{ 101279, 10, -4 },
{ 76279, 10, -4 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 101279, 10, -4 },
{ 91279, 10, -4 },
{ 106279, 10, -4 },
{ 91334, 10, -4 },
{ 105346, 10, -4 },
{ 106279, 10, -4 },
{ 86279, 10, -4 },
{ 91279, 10, -4 },
{ 101279, 10, -4 },
{ 89255, 10, -4 },
{ 97915, 10, -4 },
{ 86279, 10, -4 },
{ 71279, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 107479, 10, -4 },
{ 85453, 10, -4 },
{ 92356, 10, -4 },
{ 91334, 10, -4 },
{ 85168, 10, -4 },
{ 108991, 10, -4 },
{ 110716, 10, -4 },
{ 80079, 10, -4 },
{ 104379, 10, -4 },
{ 83591, 10, -4 },
{ 98563, 10, -4 },
{ 77105, 10, -4 },
{ 70202, 10, -4 },
{ 73179, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 943, 10, -4 },
{ 36924, 10, -4 },
{ -16377, 10, -4 },
{ 26924, 10, -4 },
{ -25038, 10, -4 },
{ 18264, 10, -4 },
{ 34971, 10, -4 },
{ 18876, 10, -4 },
{ -7717, 10, -4 },
{ -7717, 10, -4 },
{ -16377, 10, -4 },
{ -26083, 10, -4 },
{ -34173, 10, -4 },
{ 943, 10, -4 },
{ 943, 10, -4 },
{ 9603, 10, -4 },
{ 9603, 10, -4 },
{ -35864, 10, -4 },
{ -40864, 10, -4 },
{ 18264, 10, -4 },
{ 26924, 10, -4 },
{ 26924, 10, -4 },
{ 31924, 10, -4 },
{ 21924, 10, -4 },
{ 36924, 10, -4 },
{ 16924, 10, -4 },
{ 31924, 10, -4 },
{ 21924, 10, -4 },
{ -7717, 10, -4 },
{ -9838, 10, -4 },
{ -13823, 10, -4 },
{ -19883, 10, -4 },
{ -25435, 10, -4 },
{ -39189, 10, -4 },
{ -31073, 10, -4 },
{ 943, 10, -4 },
{ 14973, 10, -4 },
{ -38386, 10, -4 },
{ -4703, 10, -3 },
{ 29044, 10, -4 },
{ 3303, 10, -3 },
{ 12894, 10, -4 },
{ 40864, 10, -4 },
{ 43124, 10, -4 },
{ 10724, 10, -4 },
{ 18824, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
23,
23,
24,
25,
26,
27
},
aid2 {
22,
23,
22,
24,
11,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 728, 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 4
},
{
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 '00000371E07BB0000600000000000000000000000001620000003040
0000000000005801F000001E02100000000D0AC1972431D0B7C99000A8032772740082802DA117
A00999A13876D88868B2C19B91942008689602C8C9A71000000800004000020000200000800004
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 "5-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2,5-
dihydropyrrole-1-carbonyl)cyclohexa-1,5-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 "5-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[2,5-
dihydropyrrol-1-yl(oxo)methyl]-1-cyclohexa-1,5-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 "5-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)m
ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)cyclohexa-1,5-diene-1-carboxamide"
},
{
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 "5-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2,5-
dihydropyrrole-1-carbonyl)cyclohexa-1,5-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 "5-chloranyl-N-[(6-chloranyl-1H-benzimidazol-2-yl)methyl]-4
-(2,5-dihydropyrrol-1-ylcarbonyl)cyclohexa-1,5-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 "5-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(3-py
rroline-1-carbonyl)cyclohexa-1,5-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/C20H18Cl2N4O2/c21-13-4-6-16-17(10-13)25-18(24-16)
11-23-19(27)12-3-5-14(15(22)9-12)20(28)26-7-1-2-8-26/h1-4,6,9-10,14H,5,7-8,11H
2,(H,23,27)(H,24,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KAMPYIDJFACHGW-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 { 26, 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 "416.0806812"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H18Cl2N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "417.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C=C(C=C(C1C(=O)N2CC=CC2)Cl)C(=O)NCC3=NC4=C(N3)C=C(C=C4)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C=C(C=C(C1C(=O)N2CC=CC2)Cl)C(=O)NCC3=NC4=C(N3)C=C(C=C4)Cl"
},
{
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 "416.0806812"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}