PC-Compounds ::= {
{
id {
id cid 9904673
},
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 {
cl,
o,
o,
n,
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,
20,
21,
21,
21
},
aid2 {
19,
14,
20,
14,
5,
6,
13,
7,
10,
22,
9,
11,
23,
8,
14,
24,
9,
12,
25,
26,
27,
11,
28,
29,
30,
31,
15,
16,
32,
33,
34,
17,
35,
18,
36,
19,
21,
19,
37,
38,
39,
40,
41,
42,
43
},
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,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 4,
top 7,
bottom 10,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 9,
bottom 11,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 14,
bottom 8,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 9,
below 25,
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 {
{ 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 },
{ 4053, 10, -3 },
{ 46454, 10, -4 },
{ 31133, 10, -4 },
{ 37057, 10, -4 },
{ 29397, 10, -4 },
{ 75406, 10, -4 },
{ 23473, 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 },
{ 41607, 10, -4 },
{ 51204, 10, -4 },
{ 35981, 10, -4 },
{ 69209, 10, -4 },
{ 75622, 10, -4 },
{ 81602, 10, -4 },
{ 27458, 10, -4 },
{ 18724, 10, -4 },
{ 19488, 10, -4 }
},
y {
{ -14149, 10, -4 },
{ -20748, 10, -4 },
{ -21353, 10, -4 },
{ 22082, 10, -4 },
{ 2597, 10, -4 },
{ 12256, 10, -4 },
{ -606, 10, -3 },
{ -468, 10, -4 },
{ 9145, 10, -4 },
{ -2491, 10, -4 },
{ 7168, 10, -4 },
{ -3888, 10, -4 },
{ 30742, 10, -4 },
{ -16054, 10, -4 },
{ 254, 10, -3 },
{ -13736, 10, -4 },
{ -88, 10, -3 },
{ -17156, 10, -4 },
{ -10728, 10, -4 },
{ -30742, 10, -4 },
{ 5547, 10, -4 },
{ -3548, 10, -4 },
{ 17236, 10, -4 },
{ -9066, 10, -4 },
{ -6622, 10, -4 },
{ 15345, 10, -4 },
{ 9983, 10, -4 },
{ -8377, 10, -4 },
{ -4269, 10, -4 },
{ 539, 10, -3 },
{ 13053, 10, -4 },
{ 33842, 10, -4 },
{ 36112, 10, -4 },
{ 27642, 10, -4 },
{ 8646, 10, -4 },
{ -17722, 10, -4 },
{ -23262, 10, -4 },
{ -30959, 10, -4 },
{ -36939, 10, -4 },
{ -30526, 10, -4 },
{ 10297, 10, -4 },
{ 9533, 10, -4 },
{ 798, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
12,
12,
15,
16,
17,
18
},
aid2 {
10,
11,
14,
12,
15,
16,
17,
18,
19,
19
}
}
}
}
}
},
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 { 402, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 3
},
{
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 '00000371E07A30000400000000000000000000000001600000003C40
00000600000000010000001E02000000000D2AC19826320883000400880220D208000200002005
0008880108028808203A81931084200026800088880798D9E39E84000200000100000800040000
020000000000000000'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 "methyl
(2S,3S)-3-(4-chloro-3-methyl-phenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-car
boxylate"
},
{
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 "(2S,3S)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[
3.2.1]octane-2-carboxylic acid methyl 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 "methyl
(2S,3S)-3-(4-chloro-3-methylphenyl)-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 "2021.05.07"
},
value sval "methyl
(2S,3S)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carb
oxylate"
},
{
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 "methyl
(2S,3S)-3-(4-chloranyl-3-methyl-phenyl)-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 "2021.05.07"
},
value sval "(2S,3S)-3-(4-chloro-3-methyl-phenyl)-8-methyl-8-azabicyclo
[3.2.1]octane-2-carboxylic acid methyl 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/C17H22ClNO2/c1-10-8-11(4-6-14(10)18)13-9-12-5-7-1
5(19(12)2)16(13)17(20)21-3/h4,6,8,12-13,15-16H,5,7,9H2,1-3H3/t12?,13-,15?,16+/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VMITZEMDDZVHBZ-FYAIKVRKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "307.1339066"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H22ClNO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "307.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)C2CC3CCC(C2C(=O)OC)N3C)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)[C@H]2CC3CCC([C@H]2C(=O)OC)N3C)Cl"
},
{
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 { 295, 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 "307.1339066"
}
},
count {
heavy-atom 21,
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
}
}
}