PC-Compounds ::= {
{
id {
id cid 5310970
},
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
},
element {
cl,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
15,
15
},
aid2 {
16,
4,
5,
23,
14,
16,
6,
8,
17,
7,
9,
18,
7,
19,
20,
21,
22,
10,
24,
25,
11,
12,
11,
26,
27,
28,
13,
14,
15,
29,
30,
16,
31
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 2,
top 6,
bottom 8,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 2,
top 9,
bottom 7,
below 18,
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
},
conformers {
{
x {
{ 46949, 10, -4 },
{ 39248, 10, -4 },
{ 33681, 10, -4 },
{ 46614, 10, -4 },
{ 44026, 10, -4 },
{ 60604, 10, -4 },
{ 58016, 10, -4 },
{ 26428, 10, -4 },
{ 33268, 10, -4 },
{ 2, 10, 0 },
{ 2342, 10, -3 },
{ 36688, 10, -4 },
{ 46537, 10, -4 },
{ 30261, 10, -4 },
{ 49957, 10, -4 },
{ 43529, 10, -4 },
{ 48814, 10, -4 },
{ 41826, 10, -4 },
{ 66544, 10, -4 },
{ 62553, 10, -4 },
{ 56066, 10, -4 },
{ 63955, 10, -4 },
{ 36148, 10, -4 },
{ 27653, 10, -4 },
{ 20841, 10, -4 },
{ 16015, 10, -4 },
{ 14631, 10, -4 },
{ 19435, 10, -4 },
{ 50522, 10, -4 },
{ 24155, 10, -4 },
{ 56063, 10, -4 }
},
y {
{ -36302, 10, -4 },
{ 30932, 10, -4 },
{ -25168, 10, -4 },
{ 21106, 10, -4 },
{ 11447, 10, -4 },
{ 16018, 10, -4 },
{ 6359, 10, -4 },
{ 2008, 10, -3 },
{ 1286, 10, -4 },
{ 1242, 10, -3 },
{ 3023, 10, -4 },
{ -8111, 10, -4 },
{ -9847, 10, -4 },
{ -15771, 10, -4 },
{ -19244, 10, -4 },
{ -26904, 10, -4 },
{ 29316, 10, -4 },
{ 3236, 10, -4 },
{ 1424, 10, -3 },
{ 21903, 10, -4 },
{ 473, 10, -4 },
{ 4581, 10, -4 },
{ 36302, 10, -4 },
{ 26158, 10, -4 },
{ 22768, 10, -4 },
{ 17169, 10, -4 },
{ 932, 10, -3 },
{ -1727, 10, -4 },
{ -5098, 10, -4 },
{ -14694, 10, -4 },
{ -20321, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
5,
12,
12,
13,
15
},
aid2 {
14,
16,
17,
18,
13,
14,
15,
16
}
}
}
}
}
},
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 { 29, 10, 1 }
},
{
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 1
},
{
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 1
},
{
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 '00000371C07300000400000000000000000000000001600000002C00
00000400100000018000001C02100000000C2AC11A243C8092C81000A002306744008280203107
2008D8A03866980820E2C19391842008609000C8C8071080C00E00000000000000000000000000
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,6R)-2-(6-chloro-3-pyridyl)-9-azabicyclo[4.2.1]non-2-ene"
},
{
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,6R)-2-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-
ene"
},
{
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,6R)-2-(6-chloropyridin-3-yl)-9-azabicycl
o[4.2.1]non-2-ene"
},
{
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,6R)-2-(6-chloropyridin-3-yl)-9-azabicyclo[4.2.1]non-2-
ene"
},
{
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,6R)-2-(6-chloranylpyridin-3-yl)-9-azabicyclo[4.2.1]non
-2-ene"
},
{
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,6R)-2-(6-chloro-3-pyridyl)-9-azabicyclo[4.2.1]non-2-ene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-1
2(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2/t10-,12-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TVSNVPGPFGAKPT-ZYHUDNBSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "234.0923762"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H15ClN2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "234.72"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2CCC(N2)C(=C1)C3=CN=C(C=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C[C@@H]2CC[C@@H](N2)C(=C1)C3=CN=C(C=C3)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 { 249, 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 "234.0923762"
}
},
count {
heavy-atom 16,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}