PC-Compounds ::= {
{
id {
id cid 177336
},
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,
58
},
element {
o,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
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,
12,
13,
13,
13,
14,
14,
14,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27
},
aid2 {
16,
22,
15,
9,
10,
12,
11,
15,
43,
16,
17,
20,
7,
8,
11,
28,
9,
29,
30,
10,
31,
32,
33,
34,
35,
36,
37,
38,
13,
39,
40,
18,
41,
42,
15,
16,
19,
21,
44,
45,
25,
46,
47,
20,
23,
24,
22,
48,
49,
50,
51,
26,
52,
27,
53,
54,
55,
56,
27,
57,
58
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
58
},
conformers {
{
x {
{ 63518, 10, -4 },
{ 36613, 10, -4 },
{ 79915, 10, -4 },
{ 53934, 10, -4 },
{ 50274, 10, -4 },
{ 62594, 10, -4 },
{ 62594, 10, -4 },
{ 71254, 10, -4 },
{ 71254, 10, -4 },
{ 79915, 10, -4 },
{ 53934, 10, -4 },
{ 88575, 10, -4 },
{ 88575, 10, -4 },
{ 45274, 10, -4 },
{ 45274, 10, -4 },
{ 53364, 10, -4 },
{ 57123, 10, -4 },
{ 97235, 10, -4 },
{ 37183, 10, -4 },
{ 40274, 10, -4 },
{ 67328, 10, -4 },
{ 70547, 10, -4 },
{ 27029, 10, -4 },
{ 33424, 10, -4 },
{ 97235, 10, -4 },
{ 2, 10, 0 },
{ 23219, 10, -4 },
{ 62594, 10, -4 },
{ 60474, 10, -4 },
{ 56488, 10, -4 },
{ 67269, 10, -4 },
{ 7524, 10, -3 },
{ 7524, 10, -3 },
{ 67269, 10, -4 },
{ 82035, 10, -4 },
{ 8602, 10, -3 },
{ 51813, 10, -4 },
{ 47828, 10, -4 },
{ 90695, 10, -4 },
{ 94681, 10, -4 },
{ 86454, 10, -4 },
{ 82469, 10, -4 },
{ 59303, 10, -4 },
{ 51824, 10, -4 },
{ 59387, 10, -4 },
{ 99356, 10, -4 },
{ 103341, 10, -4 },
{ 67513, 10, -4 },
{ 73466, 10, -4 },
{ 76029, 10, -4 },
{ 74339, 10, -4 },
{ 25182, 10, -4 },
{ 35408, 10, -4 },
{ 103435, 10, -4 },
{ 97235, 10, -4 },
{ 91035, 10, -4 },
{ 1394, 10, -3 },
{ 19088, 10, -4 }
},
y {
{ -26938, 10, -4 },
{ -8382, 10, -4 },
{ 16618, 10, -4 },
{ -8382, 10, -4 },
{ -3877, 10, -3 },
{ 6618, 10, -4 },
{ 16618, 10, -4 },
{ 1618, 10, -4 },
{ 21618, 10, -4 },
{ 6618, 10, -4 },
{ 1618, 10, -4 },
{ 21618, 10, -4 },
{ 31618, 10, -4 },
{ -23382, 10, -4 },
{ -13382, 10, -4 },
{ -2926, 10, -3 },
{ -46618, 10, -4 },
{ 36618, 10, -4 },
{ -2926, 10, -3 },
{ -3877, 10, -3 },
{ -44531, 10, -4 },
{ -34624, 10, -4 },
{ -26938, 10, -4 },
{ -46618, 10, -4 },
{ 46618, 10, -4 },
{ -34624, 10, -4 },
{ -44531, 10, -4 },
{ 418, 10, -4 },
{ 22444, 10, -4 },
{ 15541, 10, -4 },
{ -3132, 10, -4 },
{ -3132, 10, -4 },
{ 26367, 10, -4 },
{ 26367, 10, -4 },
{ 792, 10, -4 },
{ 7695, 10, -4 },
{ 7444, 10, -4 },
{ 541, 10, -4 },
{ 15792, 10, -4 },
{ 22694, 10, -4 },
{ 37444, 10, -4 },
{ 30541, 10, -4 },
{ -11482, 10, -4 },
{ -49836, 10, -4 },
{ -5239, 10, -3 },
{ 30792, 10, -4 },
{ 37694, 10, -4 },
{ -50728, 10, -4 },
{ -45409, 10, -4 },
{ -37521, 10, -4 },
{ -29719, 10, -4 },
{ -21019, 10, -4 },
{ -52492, 10, -4 },
{ 46618, 10, -4 },
{ 52818, 10, -4 },
{ 46618, 10, -4 },
{ -33312, 10, -4 },
{ -49154, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
14,
14,
19,
19,
20,
23,
24,
26
},
aid2 {
16,
20,
16,
19,
20,
23,
24,
26,
27,
27
}
}
}
}
}
},
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 { 492, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 1
},
{
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 '00000371E07B30000000000000000000000000000001600000003C58
8000000000005801F000001E00100000000D08E19E0632C4F3CC1400A803257254008288202522
2008D8A13C6CD80C26FEC4F59B8E39E8E6F611C8E947BCC8E08E80000000000200000000000000
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 "N-[(1-butyl-4-piperidyl)methyl]-3,4-dihydro-2H-[1,3]oxazin
o[3,2-a]indole-10-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 "N-[(1-butyl-4-piperidinyl)methyl]-3,4-dihydro-2H-[1,3]oxaz
ino[3,2-a]indole-10-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 "N-[(1-butylpiperidin-4-yl)methyl]-3,4-dihydro-2H
-[1,3]oxazino[3,2-a]indole-10-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 "N-[(1-butylpiperidin-4-yl)methyl]-3,4-dihydro-2H-[1,3]oxaz
ino[3,2-a]indole-10-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 "N-[(1-butylpiperidin-4-yl)methyl]-3,4-dihydro-2H-[1,3]oxaz
ino[3,2-a]indole-10-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 "N-[(1-butyl-4-piperidyl)methyl]-3,4-dihydro-2H-[1,3]oxazin
[3,2-a]indole-10-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/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21
(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(
H,23,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KVCSJPATKXABRQ-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 { 37, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "369.24162724"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H31N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "369.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCN1CCC(CC1)CNC(=O)C2=C3N(CCCO3)C4=CC=CC=C42"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCN1CCC(CC1)CNC(=O)C2=C3N(CCCO3)C4=CC=CC=C42"
},
{
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 { 465, 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 "369.24162724"
}
},
count {
heavy-atom 27,
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
}
}
}