PC-Compounds ::= {
{
id {
id cid 9834234
},
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
},
element {
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14
},
aid2 {
6,
7,
10,
8,
9,
24,
12,
14,
15,
6,
7,
8,
16,
9,
17,
18,
19,
20,
21,
22,
23,
11,
12,
13,
25,
26,
14,
15,
27
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 8,
bottom 7,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 9,
bottom 5,
below 17,
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
},
conformers {
{
x {
{ 43778, 10, -4 },
{ 69249, 10, -4 },
{ 2, 10, 0 },
{ 37489, 10, -4 },
{ 5386, 10, -3 },
{ 5386, 10, -3 },
{ 43778, 10, -4 },
{ 63371, 10, -4 },
{ 63371, 10, -4 },
{ 36721, 10, -4 },
{ 39329, 10, -4 },
{ 27056, 10, -4 },
{ 32273, 10, -4 },
{ 22608, 10, -4 },
{ 34881, 10, -4 },
{ 52548, 10, -4 },
{ 52548, 10, -4 },
{ 43795, 10, -4 },
{ 37578, 10, -4 },
{ 6874, 10, -3 },
{ 60849, 10, -4 },
{ 60849, 10, -4 },
{ 6874, 10, -3 },
{ 75449, 10, -4 },
{ 45321, 10, -4 },
{ 2544, 10, -3 },
{ 18233, 10, -4 }
},
y {
{ 15001, 10, -4 },
{ 20042, 10, -4 },
{ 3398, 10, -4 },
{ -28132, 10, -4 },
{ 25042, 10, -4 },
{ 15042, 10, -4 },
{ 25084, 10, -4 },
{ 28132, 10, -4 },
{ 11952, 10, -4 },
{ 7915, 10, -4 },
{ -1739, 10, -4 },
{ 10483, 10, -4 },
{ -8824, 10, -4 },
{ -6256, 10, -4 },
{ -18478, 10, -4 },
{ 3344, 10, -3 },
{ 6644, 10, -4 },
{ 31284, 10, -4 },
{ 25092, 10, -4 },
{ 31232, 10, -4 },
{ 33796, 10, -4 },
{ 6288, 10, -4 },
{ 8852, 10, -4 },
{ 20042, 10, -4 },
{ -3331, 10, -4 },
{ 16469, 10, -4 },
{ -10649, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
6,
10,
10,
11,
13
},
aid2 {
12,
14,
16,
17,
11,
12,
13,
14
}
}
}
}
}
},
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 { 294, 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 4
},
{
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 '00000371C07380000000000000000000000000005801600000002C00
00000580000000018000001C00100000000D28C11A043CC093C81000B00634674400A280203112
2000D8A028749808E0E2C0D191942008609000C8C80E1000000C00000000000000000000000000
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 "5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-c
arbonitrile"
},
{
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 "5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinec
arbonitrile"
},
{
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 "5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-y
l]pyridine-3-carbonitrile"
},
{
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 "5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-c
arbonitrile"
},
{
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 "5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-c
arbonitrile"
},
{
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 "5-[(1S,5R)-3,6-diazabicyclo[3.2.0]heptan-6-yl]nicotinonitr
ile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C11H12N4/c12-2-8-1-10(5-13-3-8)15-7-9-4-14-6-11(9
)15/h1,3,5,9,11,14H,4,6-7H2/t9-,11-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GPXAWLDGWSBLKM-ONGXEEELSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 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 "200.106196400"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H12N4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "200.24"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2CN(C2CN1)C3=CN=CC(=C3)C#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@H]2CN([C@H]2CN1)C3=CN=CC(=C3)C#N"
},
{
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 { 52, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "200.106196400"
}
},
count {
heavy-atom 15,
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
}
}
}