PC-Compounds ::= {
{
id {
id cid 57539033
},
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
},
element {
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,
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,
10,
10,
10,
11,
11,
13,
13,
13,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
14,
7,
11,
13,
8,
14,
38,
12,
15,
42,
12,
16,
17,
19,
23,
9,
12,
30,
9,
10,
31,
32,
33,
11,
34,
35,
36,
37,
39,
40,
41,
17,
16,
20,
22,
18,
21,
43,
21,
26,
24,
44,
27,
25,
45,
46,
47,
48,
25,
49,
50,
28,
51,
29,
52,
29,
53,
54
},
order {
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,
single,
double,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 12,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 3,
top 9,
bottom 10,
below 31,
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,
52,
53,
54
},
conformers {
{
x {
{ 97619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 107506, 10, -4 },
{ 62619, 10, -4 },
{ 77619, 10, -4 },
{ 67619, 10, -4 },
{ 82619, 10, -4 },
{ 77619, 10, -4 },
{ 52619, 10, -4 },
{ 62619, 10, -4 },
{ 92619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 97619, 10, -4 },
{ 93568, 10, -4 },
{ 109598, 10, -4 },
{ 2866, 10, -3 },
{ 100938, 10, -4 },
{ 2866, 10, -3 },
{ 114184, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 118258, 10, -4 },
{ 100938, 10, -4 },
{ 118258, 10, -4 },
{ 109598, 10, -4 },
{ 58369, 10, -4 },
{ 74519, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 87368, 10, -4 },
{ 87368, 10, -4 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 79519, 10, -4 },
{ 67988, 10, -4 },
{ 59519, 10, -4 },
{ 57249, 10, -4 },
{ 48709, 10, -4 },
{ 87501, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 118799, 10, -4 },
{ 118325, 10, -4 },
{ 10957, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 123628, 10, -4 },
{ 95569, 10, -4 },
{ 123628, 10, -4 },
{ 109598, 10, -4 }
},
y {
{ 11044, 10, -4 },
{ 28365, 10, -4 },
{ 2384, 10, -4 },
{ 27752, 10, -4 },
{ 11657, 10, -4 },
{ -7307, 10, -4 },
{ 19704, 10, -4 },
{ 11044, 10, -4 },
{ 11044, 10, -4 },
{ 19704, 10, -4 },
{ 28365, 10, -4 },
{ 19704, 10, -4 },
{ 37025, 10, -4 },
{ 2384, 10, -4 },
{ 24704, 10, -4 },
{ 14704, 10, -4 },
{ -6276, 10, -4 },
{ -15354, 10, -4 },
{ -17025, 10, -4 },
{ 29704, 10, -4 },
{ -22025, 10, -4 },
{ 9704, 10, -4 },
{ 136, 10, -4 },
{ 24704, 10, -4 },
{ 14704, 10, -4 },
{ -22025, 10, -4 },
{ -32025, 10, -4 },
{ -32025, 10, -4 },
{ -37025, 10, -4 },
{ 12343, 10, -4 },
{ 5675, 10, -4 },
{ 8924, 10, -4 },
{ 4938, 10, -4 },
{ 15719, 10, -4 },
{ 2369, 10, -3 },
{ 30485, 10, -4 },
{ 3447, 10, -3 },
{ -2985, 10, -4 },
{ 40125, 10, -4 },
{ 42394, 10, -4 },
{ 33925, 10, -4 },
{ 33645, 10, -4 },
{ -16633, 10, -4 },
{ 35904, 10, -4 },
{ 3504, 10, -4 },
{ -4004, 10, -4 },
{ 4751, 10, -4 },
{ 4277, 10, -4 },
{ 27804, 10, -4 },
{ 11604, 10, -4 },
{ -18925, 10, -4 },
{ -35125, 10, -4 },
{ -35125, 10, -4 },
{ -43225, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
6,
7,
8,
15,
15,
16,
17,
18,
19,
19,
20,
21,
22,
24,
26,
27,
28
},
aid2 {
12,
15,
12,
16,
17,
19,
30,
3,
16,
20,
22,
18,
21,
21,
26,
24,
27,
25,
25,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 6, 10, 2 }
},
{
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 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 '00000371E07BA000000000000000000000000000000162C000003C60
8000000000005801FE00001E00100000000C28C19F0433D0F7CD9000A8032772740082802DA712
A009D9A1B874D88868F2C0DDB1942108689602C8C9A71889809E00000000000200200000000000
040040000000000000'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-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidyl]-
1-methyl-indole-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidinyl
]-1-methyl-2-indolecarboxamide"
},
{
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-[(2R,4R)-2-(1H-benzimidazol-
2-yl)-1-methylpiperidin-4-yl]-1-methylindole-2-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 "N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl
]-1-methylindole-2-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 "N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-piperidin-4-y
l]-1-methyl-indole-2-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 "N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidyl]-
1-methyl-indole-2-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/C23H25N5O/c1-27-12-11-16(14-20(27)22-25-17-8-4-5-
9-18(17)26-22)24-23(29)21-13-15-7-3-6-10-19(15)28(21)2/h3-10,13,16,20H,11-12,1
4H2,1-2H3,(H,24,29)(H,25,26)/t16-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VHZBGNJPQRSRQQ-OXQOHEQNSA-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 "387.20591044"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H25N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.5"
},
{
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)C4=CC5=CC=CC=C5N4C"
},
{
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)C4=CC5=CC=CC=C5
N4C"
},
{
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 { 66, 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 "387.20591044"
}
},
count {
heavy-atom 29,
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 1,
tautomers -1
}
}
}