PC-Compounds ::= {
{
id {
id cid 9910220
},
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,
48
},
element {
i,
o,
n,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22
},
aid2 {
23,
12,
5,
6,
14,
12,
15,
16,
7,
10,
24,
9,
11,
25,
8,
12,
26,
9,
13,
27,
28,
29,
11,
30,
31,
32,
33,
19,
20,
34,
35,
36,
17,
37,
38,
18,
39,
40,
18,
41,
42,
43,
44,
21,
45,
22,
46,
23,
47,
23,
48
},
order {
single,
double,
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,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 7,
bottom 10,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 11,
bottom 9,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 12,
bottom 8,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 9,
below 27,
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,
48
},
conformers {
{
x {
{ 2, 10, 0 },
{ 57747, 10, -4 },
{ 7331, 10, -3 },
{ 75057, 10, -4 },
{ 78088, 10, -4 },
{ 80676, 10, -4 },
{ 65878, 10, -4 },
{ 57588, 10, -4 },
{ 60344, 10, -4 },
{ 92078, 10, -4 },
{ 94666, 10, -4 },
{ 66227, 10, -4 },
{ 48191, 10, -4 },
{ 6831, 10, -3 },
{ 76448, 10, -4 },
{ 84044, 10, -4 },
{ 86296, 10, -4 },
{ 90991, 10, -4 },
{ 46454, 10, -4 },
{ 4053, 10, -3 },
{ 37057, 10, -4 },
{ 31133, 10, -4 },
{ 29397, 10, -4 },
{ 75888, 10, -4 },
{ 82876, 10, -4 },
{ 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 },
{ 70252, 10, -4 },
{ 76016, 10, -4 },
{ 8893, 10, -3 },
{ 80759, 10, -4 },
{ 84587, 10, -4 },
{ 92045, 10, -4 },
{ 96131, 10, -4 },
{ 94976, 10, -4 },
{ 51204, 10, -4 },
{ 41607, 10, -4 },
{ 35981, 10, -4 },
{ 26384, 10, -4 }
},
y {
{ -13326, 10, -4 },
{ -2053, 10, -3 },
{ 22905, 10, -4 },
{ -19926, 10, -4 },
{ 3419, 10, -4 },
{ 13079, 10, -4 },
{ -5237, 10, -4 },
{ 355, 10, -4 },
{ 9967, 10, -4 },
{ -1669, 10, -4 },
{ 799, 10, -3 },
{ -15231, 10, -4 },
{ -3066, 10, -4 },
{ 31565, 10, -4 },
{ -29828, 10, -4 },
{ -15542, 10, -4 },
{ -31565, 10, -4 },
{ -22736, 10, -4 },
{ -12914, 10, -4 },
{ 3362, 10, -4 },
{ -16334, 10, -4 },
{ -58, 10, -4 },
{ -9906, 10, -4 },
{ -4791, 10, -4 },
{ 21289, 10, -4 },
{ -8243, 10, -4 },
{ -5799, 10, -4 },
{ 16167, 10, -4 },
{ 10805, 10, -4 },
{ -7554, 10, -4 },
{ -3447, 10, -4 },
{ 6213, 10, -4 },
{ 13876, 10, -4 },
{ 34665, 10, -4 },
{ 36934, 10, -4 },
{ 28465, 10, -4 },
{ -30045, 10, -4 },
{ -36013, 10, -4 },
{ -11725, 10, -4 },
{ -10284, 10, -4 },
{ -37525, 10, -4 },
{ -33888, 10, -4 },
{ -26202, 10, -4 },
{ -17986, 10, -4 },
{ -16899, 10, -4 },
{ 9468, 10, -4 },
{ -2244, 10, -3 },
{ 3927, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
13,
13,
19,
20,
21,
22
},
aid2 {
24,
25,
12,
13,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 443, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371E07B2000000200000000000000000000000162C000003C40
00000600000000010000001E00200000000D28C398043200830000008802215210000200002000
0008880108008808203A80D1108420002086008888071889C09E80000000000000000000000000
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 "[(1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.
1]octan-2-yl]-pyrrolidin-1-yl-methanone"
},
{
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 "[(1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.
1]octan-2-yl]-(1-pyrrolidinyl)methanone"
},
{
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 "[(1R,2S,3S,5S)-3-(4-iodophenyl
)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-pyrrolidin-1-ylmethanone"
},
{
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 "[(1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.
1]octan-2-yl]-pyrrolidin-1-ylmethanone"
},
{
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 "[(1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.
1]octan-2-yl]-pyrrolidin-1-yl-methanone"
},
{
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 "[(1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.
1]octan-2-yl]-pyrrolidino-methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H25IN2O/c1-21-15-8-9-17(21)18(19(23)22-10-2-3-
11-22)16(12-15)13-4-6-14(20)7-5-13/h4-7,15-18H,2-3,8-12H2,1H3/t15-,16+,17+,18-
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HPQILAIJSLHQQC-MLHJIOFPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "424.10116"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H25IN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2CCC1C(C(C2)C3=CC=C(C=C3)I)C(=O)N4CCCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=C(C=C3)I)C(=O)N4CCC
C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 236, 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 "424.10116"
}
},
count {
heavy-atom 23,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}