PC-Compounds ::= {
{
id {
id cid 44828492
},
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,
52,
53,
54,
55,
56,
57
},
element {
cl,
o,
n,
n,
n,
c,
c,
c,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
23,
25,
25,
26,
26,
27,
27,
27,
28,
29
},
aid2 {
28,
24,
9,
10,
11,
19,
22,
50,
21,
24,
51,
7,
8,
30,
31,
9,
32,
33,
10,
34,
35,
36,
37,
38,
39,
12,
13,
16,
40,
17,
41,
15,
16,
17,
21,
42,
43,
44,
45,
19,
20,
23,
24,
22,
25,
46,
47,
26,
27,
48,
49,
28,
52,
29,
53,
54,
55,
56,
29,
57
},
order {
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
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,
52,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 2, 10, 0 },
{ 76279, 10, -4 },
{ 131279, 10, -4 },
{ 55443, 10, -4 },
{ 76279, 10, -4 },
{ 151279, 10, -4 },
{ 146279, 10, -4 },
{ 146279, 10, -4 },
{ 136279, 10, -4 },
{ 136279, 10, -4 },
{ 121279, 10, -4 },
{ 116279, 10, -4 },
{ 116279, 10, -4 },
{ 101279, 10, -4 },
{ 91279, 10, -4 },
{ 106279, 10, -4 },
{ 106279, 10, -4 },
{ 55443, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 86279, 10, -4 },
{ 45981, 10, -4 },
{ 5855, 10, -3 },
{ 71279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 51871, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 156029, 10, -4 },
{ 156029, 10, -4 },
{ 145202, 10, -4 },
{ 152105, 10, -4 },
{ 152105, 10, -4 },
{ 145202, 10, -4 },
{ 130453, 10, -4 },
{ 137356, 10, -4 },
{ 137356, 10, -4 },
{ 130453, 10, -4 },
{ 119379, 10, -4 },
{ 119379, 10, -4 },
{ 85453, 10, -4 },
{ 92356, 10, -4 },
{ 103179, 10, -4 },
{ 103179, 10, -4 },
{ 92105, 10, -4 },
{ 85202, 10, -4 },
{ 64019, 10, -4 },
{ 62375, 10, -4 },
{ 57369, 10, -4 },
{ 73179, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 56486, 10, -4 },
{ 4773, 10, -3 },
{ 47256, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 10493, 10, -4 },
{ 9153, 10, -4 },
{ -16828, 10, -4 },
{ -7555, 10, -4 },
{ -8168, 10, -4 },
{ -16828, 10, -4 },
{ -25488, 10, -4 },
{ -8168, 10, -4 },
{ -25488, 10, -4 },
{ -8168, 10, -4 },
{ -16828, 10, -4 },
{ -8168, 10, -4 },
{ -25488, 10, -4 },
{ -16828, 10, -4 },
{ -16828, 10, -4 },
{ -8168, 10, -4 },
{ -25488, 10, -4 },
{ 854, 10, -3 },
{ 493, 10, -4 },
{ 5493, 10, -4 },
{ -8168, 10, -4 },
{ -4507, 10, -4 },
{ 18045, 10, -4 },
{ 493, 10, -4 },
{ 10493, 10, -4 },
{ -9507, 10, -4 },
{ 25488, 10, -4 },
{ 5493, 10, -4 },
{ -4507, 10, -4 },
{ -20813, 10, -4 },
{ -12843, 10, -4 },
{ -31594, 10, -4 },
{ -27609, 10, -4 },
{ -6047, 10, -4 },
{ -2062, 10, -4 },
{ -27609, 10, -4 },
{ -31594, 10, -4 },
{ -2062, 10, -4 },
{ -6047, 10, -4 },
{ -2798, 10, -4 },
{ -30858, 10, -4 },
{ -18948, 10, -4 },
{ -22934, 10, -4 },
{ -2798, 10, -4 },
{ -30858, 10, -4 },
{ -6047, 10, -4 },
{ -2062, 10, -4 },
{ 15125, 10, -4 },
{ 22924, 10, -4 },
{ -13448, 10, -4 },
{ -13537, 10, -4 },
{ 16693, 10, -4 },
{ -15707, 10, -4 },
{ 29629, 10, -4 },
{ 30103, 10, -4 },
{ 21348, 10, -4 },
{ -7607, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
11,
11,
12,
13,
14,
14,
18,
18,
20,
20,
22,
25,
26,
28
},
aid2 {
19,
22,
12,
13,
16,
17,
16,
17,
19,
20,
22,
25,
26,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 53, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B20000400000000000000000000000001600000003C60
8000000000005801F400001E02100000000C0AC19E2432C0F3C99000A803257254008280202707
200899A1B866D80860F2C197B1942108609600C8C9071889C09E88004020000200001000804000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-chloro-3-ethyl-N-[2-[4-(1-piperidyl)phenyl]ethyl]-1H-ind
ole-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-chloro-3-ethyl-N-[2-[4-(1-piperidinyl)phenyl]ethyl]-1H-i
ndole-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-chloro-3-ethyl-N-[2-(4-piperidin-1-ylphenyl)ethyl
]-1H-indole-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-chloro-3-ethyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-in
dole-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-chloranyl-3-ethyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H
-indole-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-chloro-3-ethyl-N-[2-(4-piperidinophenyl)ethyl]-1H-indole
-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(
20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2
,1H3,(H,26,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AHFZDNYNXFMRFQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "409.1920902"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H28ClN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "409.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=C(NC2=C1C=C(C=C2)Cl)C(=O)NCCC3=CC=C(C=C3)N4CCCCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=C(NC2=C1C=C(C=C2)Cl)C(=O)NCCC3=CC=C(C=C3)N4CCCCC4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 481, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "409.1920902"
}
},
count {
heavy-atom 29,
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
}
}
}