PC-Compounds ::= {
{
id {
id cid 9903250
},
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
},
element {
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19
},
aid2 {
4,
7,
8,
3,
5,
6,
20,
4,
10,
21,
9,
22,
7,
23,
24,
8,
25,
26,
27,
28,
29,
30,
11,
31,
32,
12,
13,
14,
33,
34,
15,
35,
16,
36,
18,
37,
38,
17,
39,
17,
40,
19,
41,
42,
43,
44,
45,
46
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 2,
top 10,
bottom 4,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 1,
top 3,
bottom 9,
below 22,
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
},
conformers {
{
x {
{ 71003, 10, -4 },
{ 68415, 10, -4 },
{ 58637, 10, -4 },
{ 67297, 10, -4 },
{ 54688, 10, -4 },
{ 82404, 10, -4 },
{ 51268, 10, -4 },
{ 84993, 10, -4 },
{ 69886, 10, -4 },
{ 48978, 10, -4 },
{ 79545, 10, -4 },
{ 41907, 10, -4 },
{ 4639, 10, -3 },
{ 82133, 10, -4 },
{ 32247, 10, -4 },
{ 3673, 10, -3 },
{ 29659, 10, -4 },
{ 91792, 10, -4 },
{ 2, 10, 0 },
{ 68596, 10, -4 },
{ 57828, 10, -4 },
{ 73497, 10, -4 },
{ 48904, 10, -4 },
{ 57032, 10, -4 },
{ 80455, 10, -4 },
{ 88344, 10, -4 },
{ 49325, 10, -4 },
{ 4541, 10, -3 },
{ 90932, 10, -4 },
{ 86942, 10, -4 },
{ 69345, 10, -4 },
{ 63709, 10, -4 },
{ 80085, 10, -4 },
{ 85721, 10, -4 },
{ 43511, 10, -4 },
{ 50774, 10, -4 },
{ 81593, 10, -4 },
{ 75956, 10, -4 },
{ 27863, 10, -4 },
{ 35126, 10, -4 },
{ 93397, 10, -4 },
{ 97781, 10, -4 },
{ 90188, 10, -4 },
{ 21605, 10, -4 },
{ 14011, 10, -4 },
{ 18395, 10, -4 }
},
y {
{ -11201, 10, -4 },
{ -2086, 10, -3 },
{ -2715, 10, -4 },
{ 2285, 10, -4 },
{ -2678, 10, -3 },
{ -25948, 10, -4 },
{ -17384, 10, -4 },
{ -16289, 10, -4 },
{ 11945, 10, -4 },
{ -126, 10, -4 },
{ 14533, 10, -4 },
{ -7197, 10, -4 },
{ 9533, 10, -4 },
{ 24192, 10, -4 },
{ -4609, 10, -4 },
{ 12121, 10, -4 },
{ 505, 10, -3 },
{ 2678, 10, -3 },
{ 7638, 10, -4 },
{ -27058, 10, -4 },
{ 3432, 10, -4 },
{ 2305, 10, -4 },
{ -29013, 10, -4 },
{ -3252, 10, -3 },
{ -31834, 10, -4 },
{ -27726, 10, -4 },
{ -11496, 10, -4 },
{ -19415, 10, -4 },
{ -18067, 10, -4 },
{ -10404, 10, -4 },
{ 18121, 10, -4 },
{ 12485, 10, -4 },
{ 8357, 10, -4 },
{ 13993, 10, -4 },
{ -13186, 10, -4 },
{ 13917, 10, -4 },
{ 30369, 10, -4 },
{ 24733, 10, -4 },
{ -8993, 10, -4 },
{ 1811, 10, -3 },
{ 20792, 10, -4 },
{ 28385, 10, -4 },
{ 32769, 10, -4 },
{ 13627, 10, -4 },
{ 9243, 10, -4 },
{ 165, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
10,
10,
12,
13,
15,
16
},
aid2 {
10,
9,
12,
13,
15,
16,
17,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 271, 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 1
},
{
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 0
},
{
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 4
},
{
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 '00000371E07A00000000000000000000000000000000000000003C58
B1000000000000010000001C00000000000D28C118043200830000008002204200000200002000
000888000800880820228091118420002080008888071080C00EC0000000000000008000000000
000000000000000000'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 "(2R,3S)-2-butyl-3-(p-tolyl)quinuclidine"
},
{
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 "(2R,3S)-2-butyl-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octa
ne"
},
{
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 "(2R,3S)-2-butyl-3-(4-methylphenyl)-1-azabicy
clo[2.2.2]octane"
},
{
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 "(2R,3S)-2-butyl-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octa
ne"
},
{
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 "(2R,3S)-2-butyl-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octa
ne"
},
{
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 "(2R,3S)-2-butyl-3-(p-tolyl)quinuclidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H27N/c1-3-4-5-17-18(15-8-6-14(2)7-9-15)16-10-1
2-19(17)13-11-16/h6-9,16-18H,3-5,10-13H2,1-2H3/t17-,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QYIZEJQSBLRXJK-QZTJIDSGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "257.214349865"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H27N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "257.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC1C(C2CCN1CC2)C3=CC=C(C=C3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC[C@@H]1[C@@H](C2CCN1CC2)C3=CC=C(C=C3)C"
},
{
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 { 32, 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 "257.214349865"
}
},
count {
heavy-atom 19,
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
}
}
}