PC-Compounds ::= {
{
id {
id cid 70679742
},
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,
59,
60,
61
},
element {
s,
o,
o,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
20,
18,
20,
22,
27,
6,
14,
15,
20,
21,
54,
7,
8,
9,
11,
28,
29,
12,
30,
31,
13,
32,
33,
11,
12,
16,
34,
35,
36,
37,
38,
14,
39,
40,
41,
42,
18,
43,
44,
17,
45,
46,
19,
47,
48,
49,
50,
51,
52,
53,
22,
23,
24,
25,
55,
26,
56,
26,
57,
58,
59,
60,
61
},
order {
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,
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,
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,
58,
59,
60,
61
},
conformers {
{
x {
{ 87862, 10, -4 },
{ 71389, 10, -4 },
{ 6881, 10, -3 },
{ 70878, 10, -4 },
{ 7499, 10, -3 },
{ 65, 10, -1 },
{ 6, 10, 0 },
{ 6, 10, 0 },
{ 70878, 10, -4 },
{ 45, 10, -1 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 80388, 10, -4 },
{ 80388, 10, -4 },
{ 67788, 10, -4 },
{ 35, 10, -1 },
{ 3, 10, 0 },
{ 74479, 10, -4 },
{ 2, 10, 0 },
{ 7808, 10, -3 },
{ 81681, 10, -4 },
{ 78591, 10, -4 },
{ 91463, 10, -4 },
{ 85282, 10, -4 },
{ 98154, 10, -4 },
{ 95064, 10, -4 },
{ 65719, 10, -4 },
{ 65826, 10, -4 },
{ 58923, 10, -4 },
{ 58923, 10, -4 },
{ 65826, 10, -4 },
{ 734, 10, -2 },
{ 65508, 10, -4 },
{ 419, 10, -2 },
{ 51077, 10, -4 },
{ 44174, 10, -4 },
{ 44174, 10, -4 },
{ 51077, 10, -4 },
{ 86554, 10, -4 },
{ 81678, 10, -4 },
{ 81678, 10, -4 },
{ 86554, 10, -4 },
{ 62313, 10, -4 },
{ 63971, 10, -4 },
{ 29174, 10, -4 },
{ 36077, 10, -4 },
{ 35826, 10, -4 },
{ 28923, 10, -4 },
{ 79953, 10, -4 },
{ 78296, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 68925, 10, -4 },
{ 93379, 10, -4 },
{ 83366, 10, -4 },
{ 104219, 10, -4 },
{ 99212, 10, -4 },
{ 59823, 10, -4 },
{ 63804, 10, -4 },
{ 71616, 10, -4 }
},
y {
{ -4217, 10, -4 },
{ 1135, 10, -4 },
{ -34828, 10, -4 },
{ 27588, 10, -4 },
{ -15807, 10, -4 },
{ 35678, 10, -4 },
{ 44338, 10, -4 },
{ 27018, 10, -4 },
{ 43768, 10, -4 },
{ 35678, 10, -4 },
{ 44338, 10, -4 },
{ 27018, 10, -4 },
{ 40678, 10, -4 },
{ 30678, 10, -4 },
{ 18077, 10, -4 },
{ 35678, 10, -4 },
{ 44338, 10, -4 },
{ 10646, 10, -4 },
{ 44338, 10, -4 },
{ -6296, 10, -4 },
{ -23238, 10, -4 },
{ -32749, 10, -4 },
{ -21159, 10, -4 },
{ -4018, 10, -3 },
{ -2859, 10, -3 },
{ -38101, 10, -4 },
{ -44338, 10, -4 },
{ 46459, 10, -4 },
{ 50444, 10, -4 },
{ 20912, 10, -4 },
{ 24897, 10, -4 },
{ 49432, 10, -4 },
{ 46868, 10, -4 },
{ 30309, 10, -4 },
{ 50444, 10, -4 },
{ 46459, 10, -4 },
{ 24897, 10, -4 },
{ 20912, 10, -4 },
{ 4003, 10, -3 },
{ 46743, 10, -4 },
{ 24614, 10, -4 },
{ 31326, 10, -4 },
{ 20988, 10, -4 },
{ 13192, 10, -4 },
{ 33558, 10, -4 },
{ 29572, 10, -4 },
{ 46459, 10, -4 },
{ 50444, 10, -4 },
{ 7735, 10, -4 },
{ 15532, 10, -4 },
{ 50538, 10, -4 },
{ 44338, 10, -4 },
{ 38138, 10, -4 },
{ -17096, 10, -4 },
{ -15262, 10, -4 },
{ -46077, 10, -4 },
{ -27301, 10, -4 },
{ -42708, 10, -4 },
{ -42422, 10, -4 },
{ -50235, 10, -4 },
{ -46254, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
21,
21,
22,
23,
24,
25
},
aid2 {
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 { 465, 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 4
},
{
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 1
},
{
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 8
},
{
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 '00000371F07B30004000000000000000000000000001600000003060
00000000000000010000001E04100000000D8CE1900632C683C004008400244240008208002122
090888000F6C890E2622C4B19B8D302864D011D8E80790C0C00E00000000000010009000000000
002000000000000000'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 "O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl]
N-(2-methoxyphenyl)carbamothioate"
},
{
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-(2-methoxyphenyl)carbamothioic acid
O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl] ester"
},
{
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 "O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl]
N-(2-methoxyphenyl)carbamothioate"
},
{
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 "O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl]
N-(2-methoxyphenyl)carbamothioate"
},
{
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 "O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl]
N-(2-methoxyphenyl)carbamothioate"
},
{
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-(2-methoxyphenyl)thiocarbamic acid
O-[2-(8-propyl-1-azaspiro[4.5]decan-1-yl)ethyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H34N2O2S/c1-3-7-18-10-13-22(14-11-18)12-6-15-2
4(22)16-17-26-21(27)23-19-8-4-5-9-20(19)25-2/h4-5,8-9,18H,3,6-7,10-17H2,1-2H3,
(H,23,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AVHSSPUSRVHUCJ-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 { 56, 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 "390.23409951"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H34N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "390.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1CCC2(CCCN2CCOC(=S)NC3=CC=CC=C3OC)CC1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1CCC2(CCCN2CCOC(=S)NC3=CC=CC=C3OC)CC1"
},
{
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 { 658, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "390.23409951"
}
},
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
}
}
}