PC-Compounds ::= {
{
id {
id cid 67266239
},
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
},
element {
cl,
cl,
o,
n,
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,
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,
11,
11,
12,
12,
12,
13,
13,
15,
15,
15,
16,
16,
17,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
28,
51,
18,
9,
13,
15,
10,
18,
37,
14,
16,
41,
14,
17,
18,
23,
44,
11,
14,
29,
11,
12,
30,
31,
32,
13,
33,
34,
35,
36,
38,
39,
40,
17,
19,
20,
21,
42,
22,
43,
22,
45,
46,
24,
25,
26,
47,
27,
48,
28,
49,
28,
50
},
order {
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 14,
bottom 11,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 11,
bottom 12,
below 30,
parity clockwise,
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
},
conformers {
{
x {
{ 122988, 10, -4 },
{ 56494, 10, -4 },
{ 82988, 10, -4 },
{ 52988, 10, -4 },
{ 67988, 10, -4 },
{ 32152, 10, -4 },
{ 32152, 10, -4 },
{ 82988, 10, -4 },
{ 47988, 10, -4 },
{ 62988, 10, -4 },
{ 52988, 10, -4 },
{ 67988, 10, -4 },
{ 62988, 10, -4 },
{ 37988, 10, -4 },
{ 47988, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 77988, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 92988, 10, -4 },
{ 97988, 10, -4 },
{ 97988, 10, -4 },
{ 107988, 10, -4 },
{ 107988, 10, -4 },
{ 112988, 10, -4 },
{ 43738, 10, -4 },
{ 59888, 10, -4 },
{ 47162, 10, -4 },
{ 54065, 10, -4 },
{ 72738, 10, -4 },
{ 72738, 10, -4 },
{ 68814, 10, -4 },
{ 61912, 10, -4 },
{ 64888, 10, -4 },
{ 53358, 10, -4 },
{ 44888, 10, -4 },
{ 42619, 10, -4 },
{ 34078, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 79888, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 94888, 10, -4 },
{ 94888, 10, -4 },
{ 111088, 10, -4 },
{ 111088, 10, -4 },
{ 66494, 10, -4 }
},
y {
{ 1403, 10, -3 },
{ 82684, 10, -4 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 48058, 10, -4 },
{ 31963, 10, -4 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 4501, 10, -3 },
{ 3501, 10, -3 },
{ 2269, 10, -3 },
{ 5001, 10, -3 },
{ 3001, 10, -3 },
{ 4501, 10, -3 },
{ 3501, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 32649, 10, -4 },
{ 25981, 10, -4 },
{ 2923, 10, -3 },
{ 25244, 10, -4 },
{ 36025, 10, -4 },
{ 43996, 10, -4 },
{ 50791, 10, -4 },
{ 54776, 10, -4 },
{ 1732, 10, -3 },
{ 60431, 10, -4 },
{ 627, 10, -2 },
{ 54231, 10, -4 },
{ 53951, 10, -4 },
{ 5621, 10, -3 },
{ 2381, 10, -3 },
{ 866, 10, -3 },
{ 4811, 10, -3 },
{ 3191, 10, -3 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 82684, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
9,
10,
16,
16,
17,
19,
20,
21,
23,
23,
24,
25,
26,
27
},
aid2 {
14,
16,
14,
17,
29,
5,
17,
19,
20,
21,
22,
22,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 513, 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 4
},
{
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 3
},
{
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 '00000371E07BA0000600000000000000000000000001600000003C60
8000000000005801F400001E0210000000082AC1172433D0B7C99000A8012662740082802DA117
A00999A03876988868A2C1DB91942008689602C8C8271000000000004000000000200000800000
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 "1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidyl]-
3-(4-chlorophenyl)urea;hydrochloride"
},
{
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 "1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidinyl
]-3-(4-chlorophenyl)urea;hydrochloride"
},
{
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 "1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1
-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea;hydrochloride"
},
{
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 "1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl
]-3-(4-chlorophenyl)urea;hydrochloride"
},
{
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 "1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-piperidin-4-y
l]-3-(4-chlorophenyl)urea;hydrochloride"
},
{
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 "1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidyl]-
3-(4-chlorophenyl)urea;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H22ClN5O.ClH/c1-26-11-10-15(23-20(27)22-14-8-6
-13(21)7-9-14)12-18(26)19-24-16-4-2-3-5-17(16)25-19;/h2-9,15,18H,10-12H2,1H3,(
H,24,25)(H2,22,23,27);1H/t15-,18-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZRPOFHAKZQKRIE-KQKCUOLZSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.1279658"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H23Cl2N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "420.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCC(CC1C2=NC3=CC=CC=C3N2)NC(=O)NC4=CC=C(C=C4)Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CC[C@H](C[C@@H]1C2=NC3=CC=CC=C3N2)NC(=O)NC4=CC=C(C=C4)C
l.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 { 73, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.1279658"
}
},
count {
heavy-atom 28,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}