PC-Compounds ::= {
{
id {
id cid 122190
},
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 {
i,
o,
o,
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
}
},
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,
17,
18,
18,
19,
19,
21,
21,
21,
22,
22,
22
},
aid2 {
20,
14,
17,
14,
5,
6,
13,
7,
10,
23,
9,
11,
24,
8,
14,
25,
9,
12,
26,
27,
28,
11,
29,
30,
31,
32,
15,
16,
33,
34,
35,
18,
36,
19,
37,
21,
22,
38,
20,
39,
20,
40,
41,
42,
43,
44,
45,
46
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 4,
top 7,
bottom 10,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 9,
bottom 11,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 14,
bottom 8,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 9,
below 26,
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
},
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 },
{ 75406, 10, -4 },
{ 37057, 10, -4 },
{ 31133, 10, -4 },
{ 29397, 10, -4 },
{ 84235, 10, -4 },
{ 66925, 10, -4 },
{ 75888, 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 },
{ 69931, 10, -4 },
{ 35981, 10, -4 },
{ 26384, 10, -4 },
{ 81324, 10, -4 },
{ 89709, 10, -4 },
{ 87146, 10, -4 },
{ 6364, 10, -3 },
{ 61667, 10, -4 },
{ 70211, 10, -4 }
},
y {
{ -11499, 10, -4 },
{ -18099, 10, -4 },
{ -18703, 10, -4 },
{ 24732, 10, -4 },
{ 5246, 10, -4 },
{ 14906, 10, -4 },
{ -341, 10, -3 },
{ 2182, 10, -4 },
{ 11794, 10, -4 },
{ 158, 10, -4 },
{ 9817, 10, -4 },
{ -1239, 10, -4 },
{ 33392, 10, -4 },
{ -13404, 10, -4 },
{ -11087, 10, -4 },
{ 5189, 10, -4 },
{ -28093, 10, -4 },
{ -14507, 10, -4 },
{ 1769, 10, -4 },
{ -8079, 10, -4 },
{ -32788, 10, -4 },
{ -33392, 10, -4 },
{ -2964, 10, -4 },
{ 19885, 10, -4 },
{ -6416, 10, -4 },
{ -3972, 10, -4 },
{ 17994, 10, -4 },
{ 12632, 10, -4 },
{ -5727, 10, -4 },
{ -162, 10, -3 },
{ 804, 10, -3 },
{ 15703, 10, -4 },
{ 36492, 10, -4 },
{ 38761, 10, -4 },
{ 30292, 10, -4 },
{ -15072, 10, -4 },
{ 11295, 10, -4 },
{ -25182, 10, -4 },
{ -20613, 10, -4 },
{ 5754, 10, -4 },
{ -38262, 10, -4 },
{ -35698, 10, -4 },
{ -27313, 10, -4 },
{ -28134, 10, -4 },
{ -36678, 10, -4 },
{ -3865, 10, -3 }
},
style {
annotation {
wedge-up,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
12,
12,
15,
16,
18,
19
},
aid2 {
23,
11,
14,
12,
15,
16,
18,
19,
20,
20
}
}
}
}
}
},
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 { 406, 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 '00000371E07A30000002000000000000000000000001600000003C40
00000600000000010000001E00200000000D3CE39806320883000400880220D208000200002000
0008880108008808203A80911086200026800088880798D9E39E80000000000000000000000000
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 "isopropyl
(1R,2S,3S)-3-(4-iodophenyl)-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 "(1R,2S,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]oc
tane-2-carboxylic acid propan-2-yl 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 "propan-2-yl
(1R,2S,3S)-3-(4-iodophenyl)-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 "propan-2-yl
(1R,2S,3S)-3-(4-iodophenyl)-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 "propan-2-yl
(1R,2S,3S)-3-(4-iodophenyl)-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 "(1R,2S,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]oc
tane-2-carboxylic acid isopropyl 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/C18H24INO2/c1-11(2)22-18(21)17-15(12-4-6-13(19)7-
5-12)10-14-8-9-16(17)20(14)3/h4-7,11,14-17H,8-10H2,1-3H3/t14?,15-,16-,17+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZAQLTGAFVMGUMB-IFFAKLHKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 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 "413.08518"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H24INO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "413.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)OC(=O)C1C2CCC(N2C)CC1C3=CC=C(C=C3)I"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)OC(=O)[C@@H]1[C@H]2CCC(N2C)C[C@@H]1C3=CC=C(C=C3)I"
},
{
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 "413.08518"
}
},
count {
heavy-atom 22,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}