PC-Compounds ::= {
{
id {
id cid 67555581
},
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
},
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,
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,
11,
11,
12,
13,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
20,
20,
20,
22,
22,
23,
24,
24,
25,
25,
26,
27
},
aid2 {
18,
26,
12,
19,
10,
11,
12,
19,
20,
39,
21,
22,
42,
21,
23,
10,
11,
28,
29,
30,
31,
32,
33,
14,
15,
17,
19,
34,
16,
18,
16,
35,
36,
37,
18,
38,
21,
40,
41,
23,
24,
25,
26,
43,
27,
44,
27,
45
},
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 15,
top 17,
bottom 19,
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
},
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 },
{ 94208, 10, -4 },
{ 9162, 10, -3 },
{ 103867, 10, -4 },
{ 106279, 10, -4 },
{ 91279, 10, -4 },
{ 101279, 10, -4 },
{ 86279, 10, -4 },
{ 91279, 10, -4 },
{ 101279, 10, -4 },
{ 106279, 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 },
{ 88219, 10, -4 },
{ 95813, 10, -4 },
{ 90015, 10, -4 },
{ 85631, 10, -4 },
{ 105472, 10, -4 },
{ 109856, 10, -4 },
{ 94379, 10, -4 },
{ 8153, 10, -3 },
{ 8153, 10, -3 },
{ 88179, 10, -4 },
{ 104379, 10, -4 },
{ 73179, 10, -4 },
{ 77105, 10, -4 },
{ 70202, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ -847, 10, -4 },
{ 35134, 10, -4 },
{ -18167, 10, -4 },
{ 25134, 10, -4 },
{ -26827, 10, -4 },
{ 16474, 10, -4 },
{ 33182, 10, -4 },
{ 17087, 10, -4 },
{ -39075, 10, -4 },
{ -29416, 10, -4 },
{ -36487, 10, -4 },
{ -18167, 10, -4 },
{ 7814, 10, -4 },
{ -9507, 10, -4 },
{ -847, 10, -4 },
{ -9507, 10, -4 },
{ 7814, 10, -4 },
{ -847, 10, -4 },
{ 16474, 10, -4 },
{ 25134, 10, -4 },
{ 25134, 10, -4 },
{ 30134, 10, -4 },
{ 20134, 10, -4 },
{ 35134, 10, -4 },
{ 15134, 10, -4 },
{ 30134, 10, -4 },
{ 20134, 10, -4 },
{ -40679, 10, -4 },
{ -45064, 10, -4 },
{ -23427, 10, -4 },
{ -3102, 10, -3 },
{ -42475, 10, -4 },
{ -34882, 10, -4 },
{ 13183, 10, -4 },
{ 3139, 10, -4 },
{ -4832, 10, -4 },
{ -14876, 10, -4 },
{ 13183, 10, -4 },
{ 11105, 10, -4 },
{ 27255, 10, -4 },
{ 3124, 10, -3 },
{ 39075, 10, -4 },
{ 41334, 10, -4 },
{ 8934, 10, -4 },
{ 17034, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
13,
22,
22,
23,
24,
25,
26
},
aid2 {
21,
22,
21,
23,
19,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 677, 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 '00000371E07BB0000600000000000000000000005801600000003040
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 "4-(azetidine-1-carbonyl)-3-chloro-N-[(6-chloro-1H-benzimid
azol-2-yl)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 "4-[1-azetidinyl(oxo)methyl]-3-chloro-N-[(6-chloro-1H-benzi
midazol-2-yl)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 "4-(azetidine-1-carbonyl)-3-chloro-N-[(6-chloro-1
H-benzimidazol-2-yl)methyl]cyclohexa-2,4-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 "4-(azetidine-1-carbonyl)-3-chloro-N-[(6-chloro-1H-benzimid
azol-2-yl)methyl]cyclohexa-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 "4-(azetidin-1-ylcarbonyl)-3-chloranyl-N-[(6-chloranyl-1H-b
enzimidazol-2-yl)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 "4-(azetidine-1-carbonyl)-3-chloro-N-[(6-chloro-1H-benzimid
azol-2-yl)methyl]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/C19H18Cl2N4O2/c20-12-3-5-15-16(9-12)24-17(23-15)1
0-22-18(26)11-2-4-13(14(21)8-11)19(27)25-6-1-7-25/h3-5,8-9,11H,1-2,6-7,10H2,(H
,22,26)(H,23,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HPGPHTGNFBCEHU-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 { 25, 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 "404.0806812"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H18Cl2N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "405.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(C1)C(=O)C2=CCC(C=C2Cl)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 "C1CN(C1)C(=O)C2=CCC(C=C2Cl)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 "404.0806812"
}
},
count {
heavy-atom 27,
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
}
}
}