PC-Compounds ::= {
{
id {
id cid 9886801
},
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
},
element {
cl,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
15,
15,
16,
16,
17,
17,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
19,
14,
20,
14,
5,
6,
13,
7,
10,
26,
9,
11,
27,
8,
14,
28,
9,
12,
29,
30,
31,
11,
32,
33,
34,
35,
15,
16,
36,
37,
38,
17,
39,
18,
40,
19,
41,
19,
42,
21,
22,
23,
43,
24,
44,
25,
45,
25,
46,
47
},
order {
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 4,
top 7,
bottom 10,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 9,
bottom 11,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 14,
bottom 8,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 9,
below 29,
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,
44,
45,
46,
47
},
conformers {
{
x {
{ 2, 10, 0 },
{ 75057, 10, -4 },
{ 57747, 10, -4 },
{ 7331, 10, -3 },
{ 78088, 10, -4 },
{ 80676, 10, -4 },
{ 65878, 10, -4 },
{ 57588, 10, -4 },
{ 60344, 10, -4 },
{ 92078, 10, -4 },
{ 94666, 10, -4 },
{ 48191, 10, -4 },
{ 6831, 10, -3 },
{ 66227, 10, -4 },
{ 46454, 10, -4 },
{ 4053, 10, -3 },
{ 37057, 10, -4 },
{ 31133, 10, -4 },
{ 29397, 10, -4 },
{ 75406, 10, -4 },
{ 84235, 10, -4 },
{ 66925, 10, -4 },
{ 84584, 10, -4 },
{ 67274, 10, -4 },
{ 76104, 10, -4 },
{ 78916, 10, -4 },
{ 8437, 10, -3 },
{ 60455, 10, -4 },
{ 56832, 10, -4 },
{ 60294, 10, -4 },
{ 54201, 10, -4 },
{ 90128, 10, -4 },
{ 98017, 10, -4 },
{ 100606, 10, -4 },
{ 96615, 10, -4 },
{ 7368, 10, -3 },
{ 6521, 10, -3 },
{ 62941, 10, -4 },
{ 51204, 10, -4 },
{ 41607, 10, -4 },
{ 35981, 10, -4 },
{ 26384, 10, -4 },
{ 89493, 10, -4 },
{ 61451, 10, -4 },
{ 90058, 10, -4 },
{ 62016, 10, -4 },
{ 7632, 10, -3 }
},
y {
{ -4155, 10, -4 },
{ -10755, 10, -4 },
{ -11359, 10, -4 },
{ 32076, 10, -4 },
{ 12591, 10, -4 },
{ 2225, 10, -3 },
{ 3934, 10, -4 },
{ 9526, 10, -4 },
{ 19139, 10, -4 },
{ 7502, 10, -4 },
{ 17162, 10, -4 },
{ 6106, 10, -4 },
{ 40736, 10, -4 },
{ -606, 10, -3 },
{ -3742, 10, -4 },
{ 12534, 10, -4 },
{ -7163, 10, -4 },
{ 9113, 10, -4 },
{ -735, 10, -4 },
{ -20748, 10, -4 },
{ -25443, 10, -4 },
{ -26048, 10, -4 },
{ -35437, 10, -4 },
{ -36042, 10, -4 },
{ -40736, 10, -4 },
{ 6446, 10, -4 },
{ 2723, 10, -3 },
{ 928, 10, -4 },
{ 3372, 10, -4 },
{ 25338, 10, -4 },
{ 19976, 10, -4 },
{ 1617, 10, -4 },
{ 5725, 10, -4 },
{ 15384, 10, -4 },
{ 23047, 10, -4 },
{ 43836, 10, -4 },
{ 46106, 10, -4 },
{ 37636, 10, -4 },
{ -7728, 10, -4 },
{ 1864, 10, -3 },
{ -13268, 10, -4 },
{ 13099, 10, -4 },
{ -22158, 10, -4 },
{ -23137, 10, -4 },
{ -38348, 10, -4 },
{ -39327, 10, -4 },
{ -46932, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
12,
12,
15,
16,
17,
18,
20,
20,
21,
22,
23,
24
},
aid2 {
10,
11,
14,
12,
15,
16,
17,
18,
19,
19,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 471, 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 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 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 "2021.10.14"
},
value binary '00000371E07A30000400000000000000000000000001600000003C60
80000600000000014000001E02000000000D2EC19824320E83000400880220D208000208002025
000888010E0A880C263A85B31A863A20A6C01188A80798D9E39E84000000000000000800000000
000000000000000000'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 "phenyl
(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate"
},
{
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 "(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct
ane-2-carboxylic acid phenyl ester"
},
{
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 "phenyl
(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2
-carboxylate"
},
{
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 "phenyl
(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate"
},
{
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 "phenyl
(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate"
},
{
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 "(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct
ane-2-carboxylic acid phenyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H22ClNO2/c1-23-16-11-12-19(23)20(21(24)25-17-5
-3-2-4-6-17)18(13-16)14-7-9-15(22)10-8-14/h2-10,16,18-20H,11-13H2,1H3/t16?,18-
,19?,20+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AAEKULYONKUBOZ-MLFFRYNPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 48, 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 "355.1339066"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H22ClNO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "355.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2CCC1C(C(C2)C3=CC=C(C=C3)Cl)C(=O)OC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2CCC1[C@H]([C@H](C2)C3=CC=C(C=C3)Cl)C(=O)OC4=CC=CC=C4"
},
{
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 { 295, 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 "355.1339066"
}
},
count {
heavy-atom 25,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}