PC-Compounds ::= {
{
id {
id cid 176265
},
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
},
element {
s,
n,
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,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18
},
aid2 {
11,
18,
3,
9,
10,
4,
5,
11,
6,
12,
19,
7,
20,
21,
8,
22,
23,
8,
24,
25,
26,
27,
13,
28,
29,
14,
30,
31,
16,
32,
33,
34,
15,
35,
36,
15,
37,
38,
39,
40,
17,
41,
18,
42,
43
},
order {
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,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 2,
top 4,
bottom 5,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 12,
bottom 6,
below 19,
parity counterclockwise,
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
},
conformers {
{
x {
{ 52153, 10, -4 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 3134, 10, -3 },
{ 4866, 10, -3 },
{ 3134, 10, -3 },
{ 4866, 10, -3 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 49397, 10, -4 },
{ 2268, 10, -3 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 57687, 10, -4 },
{ 65567, 10, -4 },
{ 62147, 10, -4 },
{ 3134, 10, -3 },
{ 54766, 10, -4 },
{ 50781, 10, -4 },
{ 25234, 10, -4 },
{ 29219, 10, -4 },
{ 50781, 10, -4 },
{ 54766, 10, -4 },
{ 36015, 10, -4 },
{ 43985, 10, -4 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 2578, 10, -3 },
{ 1731, 10, -3 },
{ 1958, 10, -3 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 1525, 10, -3 },
{ 1525, 10, -3 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 57904, 10, -4 },
{ 71527, 10, -4 },
{ 65614, 10, -4 }
},
y {
{ 10042, 10, -4 },
{ 567, 10, -3 },
{ -299, 10, -3 },
{ -799, 10, -3 },
{ -799, 10, -3 },
{ -1799, 10, -3 },
{ -1799, 10, -3 },
{ -2299, 10, -3 },
{ 1433, 10, -3 },
{ 567, 10, -3 },
{ 43, 10, -3 },
{ -299, 10, -3 },
{ 2299, 10, -3 },
{ 1433, 10, -3 },
{ 2299, 10, -3 },
{ -5162, 10, -4 },
{ 995, 10, -4 },
{ 10391, 10, -4 },
{ -179, 10, -3 },
{ -9067, 10, -4 },
{ -2164, 10, -4 },
{ -16914, 10, -4 },
{ -23816, 10, -4 },
{ -23816, 10, -4 },
{ -16914, 10, -4 },
{ -2774, 10, -3 },
{ -2774, 10, -3 },
{ 10345, 10, -4 },
{ 18315, 10, -4 },
{ 3549, 10, -4 },
{ -436, 10, -4 },
{ 2379, 10, -4 },
{ 11, 10, -3 },
{ -836, 10, -3 },
{ 25111, 10, -4 },
{ 29096, 10, -4 },
{ 18315, 10, -4 },
{ 10345, 10, -4 },
{ 29096, 10, -4 },
{ 25111, 10, -4 },
{ -11358, 10, -4 },
{ -714, 10, -4 },
{ 15532, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
4,
11,
16,
17
},
aid2 {
11,
18,
2,
12,
16,
17,
18
}
}
}
}
}
},
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 { 274, 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 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 0
},
{
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 2
},
{
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 '00000371E07A00004000000000000000000000000001200000003C40
00000000000000018000001C04000000000D88C55004B201830000088400204200008300802008
10488818080488082022A09111840008608000A888071080C00E80000000000000000000000000
240000000000000000'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 "1-[(1R,2S)-2-methyl-1-(2-thienyl)cyclohexyl]piperidine"
},
{
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 "1-[(1R,2S)-2-methyl-1-thiophen-2-ylcyclohexyl]piperidine"
},
{
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 "1-[(1R,2S)-2-methyl-1-thiophen-2-ylcyclohexy
l]piperidine"
},
{
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 "1-[(1R,2S)-2-methyl-1-thiophen-2-ylcyclohexyl]piperidine"
},
{
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 "1-[(1R,2S)-2-methyl-1-thiophen-2-yl-cyclohexyl]piperidine"
},
{
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 "1-[(1R,2S)-2-methyl-1-(2-thienyl)cyclohexyl]piperidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-
11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DKFAAPPUYWQKKF-GOEBONIOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 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 "263.17077098"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H25NS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "263.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCCCC1(C2=CC=CS2)N3CCCCC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1CCCC[C@@]1(C2=CC=CS2)N3CCCCC3"
},
{
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 { 315, 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 "263.17077098"
}
},
count {
heavy-atom 18,
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
}
}
}