PC-Compounds ::= {
{
id {
id cid 16188788
},
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,
49
},
element {
o,
o,
n,
n,
c,
c,
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,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27
},
aid2 {
13,
14,
18,
5,
7,
11,
10,
13,
15,
6,
9,
13,
8,
10,
28,
8,
14,
29,
30,
31,
12,
32,
33,
34,
35,
12,
36,
37,
38,
39,
16,
19,
20,
17,
40,
18,
23,
24,
21,
41,
22,
42,
25,
43,
25,
44,
26,
45,
27,
46,
47,
27,
48,
49
},
order {
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,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 9,
bottom 6,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 10,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 8,
bottom 14,
below 29,
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,
47,
48,
49
},
conformers {
{
x {
{ 51328, 10, -4 },
{ 33277, 10, -4 },
{ 46006, 10, -4 },
{ 67133, 10, -4 },
{ 54096, 10, -4 },
{ 62186, 10, -4 },
{ 49096, 10, -4 },
{ 59096, 10, -4 },
{ 50999, 10, -4 },
{ 70213, 10, -4 },
{ 37978, 10, -4 },
{ 41059, 10, -4 },
{ 57192, 10, -4 },
{ 43218, 10, -4 },
{ 73011, 10, -4 },
{ 46298, 10, -4 },
{ 38271, 10, -4 },
{ 30181, 10, -4 },
{ 82956, 10, -4 },
{ 68944, 10, -4 },
{ 88834, 10, -4 },
{ 74821, 10, -4 },
{ 37226, 10, -4 },
{ 21045, 10, -4 },
{ 84766, 10, -4 },
{ 2809, 10, -3 },
{ 2, 10, 0 },
{ 69069, 10, -4 },
{ 52955, 10, -4 },
{ 6516, 10, -3 },
{ 58448, 10, -4 },
{ 50342, 10, -4 },
{ 57061, 10, -4 },
{ 75873, 10, -4 },
{ 73324, 10, -4 },
{ 34868, 10, -4 },
{ 32318, 10, -4 },
{ 34994, 10, -4 },
{ 41705, 10, -4 },
{ 52198, 10, -4 },
{ 85478, 10, -4 },
{ 62777, 10, -4 },
{ 95, 10, -1 },
{ 723, 10, -2 },
{ 42242, 10, -4 },
{ 16029, 10, -4 },
{ 88411, 10, -4 },
{ 27442, 10, -4 },
{ 14336, 10, -4 }
},
y {
{ -26573, 10, -4 },
{ 14443, 10, -4 },
{ -3149, 10, -4 },
{ -18464, 10, -4 },
{ -9027, 10, -4 },
{ -3149, 10, -4 },
{ 6362, 10, -4 },
{ 6362, 10, -4 },
{ -18473, 10, -4 },
{ -9013, 10, -4 },
{ -9013, 10, -4 },
{ -18464, 10, -4 },
{ -18473, 10, -4 },
{ 14452, 10, -4 },
{ -26554, 10, -4 },
{ 23904, 10, -4 },
{ 29768, 10, -4 },
{ 2389, 10, -3 },
{ -25509, 10, -4 },
{ -3569, 10, -3 },
{ -33599, 10, -4 },
{ -4378, 10, -3 },
{ 39713, 10, -4 },
{ 27957, 10, -4 },
{ -42735, 10, -4 },
{ 4378, 10, -3 },
{ 37902, 10, -4 },
{ 1838, 10, -4 },
{ 13935, 10, -4 },
{ 7651, 10, -4 },
{ 12528, 10, -4 },
{ -24638, 10, -4 },
{ -19774, 10, -4 },
{ -11543, 10, -4 },
{ -365, 10, -3 },
{ -365, 10, -3 },
{ -11543, 10, -4 },
{ -19755, 10, -4 },
{ -2463, 10, -3 },
{ 25809, 10, -4 },
{ -19845, 10, -4 },
{ -36338, 10, -4 },
{ -32951, 10, -4 },
{ -49444, 10, -4 },
{ 43357, 10, -4 },
{ 24313, 10, -4 },
{ -47751, 10, -4 },
{ 49946, 10, -4 },
{ 40424, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
6,
7,
14,
15,
15,
16,
17,
17,
18,
19,
20,
21,
22,
23,
24,
26
},
aid2 {
14,
18,
9,
28,
29,
16,
19,
20,
17,
18,
23,
24,
21,
22,
25,
25,
26,
27,
27
}
}
}
}
}
},
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 { 603, 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 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 "2021.10.14"
},
value binary '00000371E07B3000000000000000000000000000000162C589003060
00000000162C4801F400001E00000000000DACC1980430C6C30004408802A55250008208002522
000888018E6CC80E6632C4F5BB973928E4C611D8E9879CD9F39E80000000000800000000000000
100000000000000000'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 "(1S,5S,7S)-7-(benzofuran-2-yl)-3-phenyl-3,8-diazatricyclo[
6.3.0.01,5]undecan-2-one"
},
{
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 "(1S,5S,7S)-7-(2-benzofuranyl)-3-phenyl-3,8-diazatricyclo[6
.3.0.01,5]undecan-2-one"
},
{
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 "(1S,5S,7S)-7-(1-benzofuran-2-yl)-3-ph
enyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one"
},
{
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 "(1S,5S,7S)-7-(1-benzofuran-2-yl)-3-phenyl-3,8-diazatricycl
o[6.3.0.01,5]undecan-2-one"
},
{
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 "(1S,5S,7S)-7-(1-benzofuran-2-yl)-3-phenyl-3,8-diazatricycl
o[6.3.0.01,5]undecan-2-one"
},
{
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 "(1S,5S,7S)-7-(benzofuran-2-yl)-3-phenyl-3,8-diazatricyclo[
6.3.0.01,5]undecan-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H22N2O2/c26-22-23-11-6-12-25(23)19(21-13-16-7-
4-5-10-20(16)27-21)14-17(23)15-24(22)18-8-2-1-3-9-18/h1-5,7-10,13,17,19H,6,11-
12,14-15H2/t17-,19-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JEEXQVRJRBVNDW-LTMIRXACSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "358.168127949"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H22N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "358.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC23C(CC(N2C1)C4=CC5=CC=CC=C5O4)CN(C3=O)C6=CC=CC=C6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[C@@]23[C@@H](C[C@H](N2C1)C4=CC5=CC=CC=C5O4)CN(C3=O)C6=
CC=CC=C6"
},
{
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 { 367, 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 "358.168127949"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}