PC-Compounds ::= {
{
id {
id cid 70125258
},
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,
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,
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,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26
},
aid2 {
25,
6,
7,
11,
12,
13,
41,
18,
21,
48,
18,
22,
8,
27,
28,
9,
29,
30,
10,
31,
32,
10,
33,
34,
35,
36,
12,
37,
38,
39,
40,
14,
42,
43,
15,
17,
16,
44,
18,
19,
20,
45,
20,
46,
47,
22,
23,
24,
25,
49,
26,
50,
26,
51
},
order {
single,
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,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
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 {
{ 2, 10, 0 },
{ 121279, 10, -4 },
{ 101279, 10, -4 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 116279, 10, -4 },
{ 131279, 10, -4 },
{ 121279, 10, -4 },
{ 136279, 10, -4 },
{ 131279, 10, -4 },
{ 116279, 10, -4 },
{ 106279, 10, -4 },
{ 91279, 10, -4 },
{ 86279, 10, -4 },
{ 76279, 10, -4 },
{ 71279, 10, -4 },
{ 91279, 10, -4 },
{ 61279, 10, -4 },
{ 76279, 10, -4 },
{ 86279, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 11153, 10, -3 },
{ 11153, 10, -3 },
{ 137105, 10, -4 },
{ 130202, 10, -4 },
{ 115453, 10, -4 },
{ 122356, 10, -4 },
{ 141029, 10, -4 },
{ 141029, 10, -4 },
{ 130202, 10, -4 },
{ 137105, 10, -4 },
{ 122105, 10, -4 },
{ 115202, 10, -4 },
{ 100453, 10, -4 },
{ 107356, 10, -4 },
{ 104379, 10, -4 },
{ 85453, 10, -4 },
{ 92356, 10, -4 },
{ 73179, 10, -4 },
{ 97479, 10, -4 },
{ 73179, 10, -4 },
{ 89379, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 2901, 10, -3 },
{ -1563, 10, -3 },
{ 169, 10, -3 },
{ 27058, 10, -4 },
{ 10963, 10, -4 },
{ -24291, 10, -4 },
{ -1563, 10, -3 },
{ -32951, 10, -4 },
{ -24291, 10, -4 },
{ -32951, 10, -4 },
{ -697, 10, -3 },
{ -697, 10, -3 },
{ 169, 10, -3 },
{ 1035, 10, -3 },
{ 1035, 10, -3 },
{ 1901, 10, -3 },
{ 1901, 10, -3 },
{ 1901, 10, -3 },
{ 27671, 10, -4 },
{ 27671, 10, -4 },
{ 2401, 10, -3 },
{ 1401, 10, -3 },
{ 2901, 10, -3 },
{ 901, 10, -3 },
{ 2401, 10, -3 },
{ 1401, 10, -3 },
{ -20306, 10, -4 },
{ -28276, 10, -4 },
{ -1351, 10, -3 },
{ -9525, 10, -4 },
{ -35072, 10, -4 },
{ -39057, 10, -4 },
{ -28276, 10, -4 },
{ -20306, 10, -4 },
{ -39057, 10, -4 },
{ -35072, 10, -4 },
{ -485, 10, -3 },
{ -864, 10, -4 },
{ -9091, 10, -4 },
{ -13076, 10, -4 },
{ 7059, 10, -4 },
{ -431, 10, -4 },
{ -4416, 10, -4 },
{ 4981, 10, -4 },
{ 1901, 10, -3 },
{ 3304, 10, -3 },
{ 3304, 10, -3 },
{ 32951, 10, -4 },
{ 3521, 10, -3 },
{ 281, 10, -3 },
{ 1091, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
14,
14,
15,
16,
17,
19,
21,
21,
22,
23,
24,
25
},
aid2 {
18,
21,
18,
22,
15,
17,
16,
19,
20,
20,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 428, 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 6
},
{
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 '00000371E07B80000400000000000000000000000001600000003C60
8000000000005801F400001C02100000000C0AC11F2431D0B7C99000A0032662640082802DA117
A00999A03876988868A2C19B91942008689002C8C8271080400E00004200020000200000840004
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-[[3-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-2-(1-p
iperidyl)ethanamine"
},
{
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-[[3-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-2-(1-p
iperidinyl)ethanamine"
},
{
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-[[3-(6-chloro-1H-benzimidazol-2-yl)phenyl]
methyl]-2-piperidin-1-ylethanamine"
},
{
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-[[3-(6-chloro-1H-benzimidazol-2-yl)phenyl]methyl]-2-pipe
ridin-1-ylethanamine"
},
{
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-[[3-(6-chloranyl-1H-benzimidazol-2-yl)phenyl]methyl]-2-p
iperidin-1-yl-ethanamine"
},
{
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 "[3-(6-chloro-1H-benzimidazol-2-yl)benzyl]-(2-piperidinoeth
yl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H25ClN4/c22-18-7-8-19-20(14-18)25-21(24-19)17-
6-4-5-16(13-17)15-23-9-12-26-10-2-1-3-11-26/h4-8,13-14,23H,1-3,9-12,15H2,(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 "QKZGGWJSWBJZTH-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 { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "368.1767745"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H25ClN4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "368.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)CCNCC2=CC(=CC=C2)C3=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 "C1CCN(CC1)CCNCC2=CC(=CC=C2)C3=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 { 44, 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 "368.1767745"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}