PC-Compounds ::= {
{
id {
id cid 69314702
},
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
},
element {
cl,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
19,
20,
20,
21,
22,
22,
22
},
aid2 {
17,
16,
8,
10,
26,
6,
16,
27,
8,
11,
7,
8,
23,
9,
24,
25,
13,
14,
11,
12,
15,
17,
28,
19,
29,
20,
30,
18,
31,
22,
18,
32,
21,
33,
21,
34,
35,
36,
37,
38
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 8,
below 23,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 61279, 10, -4 },
{ 55443, 10, -4 },
{ 76279, 10, -4 },
{ 55443, 10, -4 },
{ 71279, 10, -4 },
{ 76279, 10, -4 },
{ 61279, 10, -4 },
{ 86279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 91279, 10, -4 },
{ 91279, 10, -4 },
{ 3732, 10, -3 },
{ 71279, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 101279, 10, -4 },
{ 101279, 10, -4 },
{ 106279, 10, -4 },
{ 76279, 10, -4 },
{ 68179, 10, -4 },
{ 77356, 10, -4 },
{ 70453, 10, -4 },
{ 57369, 10, -4 },
{ 82479, 10, -4 },
{ 3732, 10, -3 },
{ 88179, 10, -4 },
{ 88179, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 104379, 10, -4 },
{ 104379, 10, -4 },
{ 112479, 10, -4 },
{ 7091, 10, -3 },
{ 79379, 10, -4 },
{ 81648, 10, -4 }
},
y {
{ 1433, 10, -3 },
{ -1299, 10, -3 },
{ 12377, 10, -4 },
{ -433, 10, -3 },
{ -3717, 10, -4 },
{ 433, 10, -3 },
{ 1299, 10, -3 },
{ 433, 10, -3 },
{ 1299, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ 1433, 10, -3 },
{ 21651, 10, -4 },
{ 433, 10, -3 },
{ -567, 10, -3 },
{ -1299, 10, -3 },
{ 933, 10, -3 },
{ -67, 10, -3 },
{ 21651, 10, -4 },
{ 433, 10, -3 },
{ 1299, 10, -3 },
{ -21651, 10, -4 },
{ -1039, 10, -4 },
{ 19096, 10, -4 },
{ 15111, 10, -4 },
{ 18271, 10, -4 },
{ -433, 10, -3 },
{ 2053, 10, -3 },
{ 2702, 10, -3 },
{ -1039, 10, -4 },
{ -1187, 10, -3 },
{ -377, 10, -3 },
{ 2702, 10, -3 },
{ -1039, 10, -4 },
{ 1299, 10, -3 },
{ -24751, 10, -4 },
{ -2702, 10, -3 },
{ -18551, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
9,
9,
10,
10,
11,
12,
13,
14,
15,
17,
19,
20
},
aid2 {
8,
10,
8,
11,
7,
13,
14,
11,
12,
15,
17,
19,
20,
18,
18,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 386, 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 2
},
{
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 '00000371E07B20000400000000000000000000000001600000003060
0000000000005801F400001E02100000000C2AC19F2433D0B6C99000A8032772740082802DA117
A00999A03876988868A2C19B91942008689602C8C8271080800E00004000020000200000800004
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-phenyl-ethyl]acetam
ide"
},
{
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-phenylethyl]acetami
de"
},
{
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-pheny
lethyl]acetamide"
},
{
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-phenylethyl]acetami
de"
},
{
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-phenyl-ethyl]eth
anamide"
},
{
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-phenyl-ethyl]acetam
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H16ClN3O/c1-11(22)19-16(9-12-5-3-2-4-6-12)17-2
0-14-8-7-13(18)10-15(14)21-17/h2-8,10,16H,9H2,1H3,(H,19,22)(H,20,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NQBKZKXMBCRWMW-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 { 33, 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 "313.0981898"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H16ClN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "313.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC(CC1=CC=CC=C1)C2=NC3=C(N2)C=C(C=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC(CC1=CC=CC=C1)C2=NC3=C(N2)C=C(C=C3)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 { 578, 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 "313.0981898"
}
},
count {
heavy-atom 22,
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
}
}
}