PC-Compounds ::= {
{
id {
id cid 10235
},
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
},
element {
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
13,
14
},
aid2 {
12,
7,
10,
12,
8,
9,
25,
6,
7,
8,
15,
6,
9,
10,
16,
17,
18,
19,
20,
21,
22,
23,
24,
11,
13,
26,
14,
14,
27,
28
},
order {
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,
double,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 6,
top 8,
bottom 7,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 6,
top 10,
bottom 9,
below 16,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 37657, 10, -4 },
{ 78646, 10, -4 },
{ 60745, 10, -4 },
{ 58157, 10, -4 },
{ 53379, 10, -4 },
{ 40413, 10, -4 },
{ 75062, 10, -4 },
{ 70874, 10, -4 },
{ 45947, 10, -4 },
{ 45381, 10, -4 },
{ 28225, 10, -4 },
{ 36054, 10, -4 },
{ 27418, 10, -4 },
{ 62945, 10, -4 },
{ 55957, 10, -4 },
{ 56557, 10, -4 },
{ 47248, 10, -4 },
{ 40362, 10, -4 },
{ 3427, 10, -3 },
{ 8114, 10, -3 },
{ 74871, 10, -4 },
{ 67028, 10, -4 },
{ 75284, 10, -4 },
{ 84634, 10, -4 },
{ 5056, 10, -3 },
{ 35645, 10, -4 },
{ 21836, 10, -4 }
},
y {
{ 307, 10, -4 },
{ -96, 10, -3 },
{ 452, 10, -4 },
{ 11764, 10, -4 },
{ 2105, 10, -4 },
{ 21591, 10, -4 },
{ 8653, 10, -4 },
{ 9788, 10, -4 },
{ -5841, 10, -4 },
{ -6551, 10, -4 },
{ -16952, 10, -4 },
{ -5381, 10, -4 },
{ -21591, 10, -4 },
{ -15766, 10, -4 },
{ 19975, 10, -4 },
{ -6105, 10, -4 },
{ 26914, 10, -4 },
{ 2251, 10, -3 },
{ 14853, 10, -4 },
{ 9491, 10, -4 },
{ 11011, 10, -4 },
{ 15985, 10, -4 },
{ -10705, 10, -4 },
{ -102, 10, -2 },
{ -1153, 10, -4 },
{ -2036, 10, -3 },
{ -27777, 10, -4 },
{ -18462, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
5,
10,
11,
12,
13
},
aid2 {
10,
12,
15,
16,
11,
13,
14,
14
}
}
}
}
}
},
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 { 332, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 0
},
{
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 '00000371C07320000000000000000000000000000000000000002C58
80000000160000800000001E00100000000D08C18004000003C000008800255250008000002002
0008088008004808000200C1000400000096008881821000000C00000000000000000000000000
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 "(1R,9S)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-o
ne"
},
{
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,9S)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-o
ne"
},
{
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 "(1R,9S)-7,11-diazatricyclo[7.3.1.02,7
SUP>]trideca-2,4-dien-6-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 "(1R,9S)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-o
ne"
},
{
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 "(1R,9S)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-o
ne"
},
{
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,9S)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-o
ne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)
11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ANJTVLIZGCUXLD-DTWKUNHWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 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 "190.110613074"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H14N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "190.24"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2CNCC1C3=CC=CC(=O)N3C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2"
},
{
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 { 323, 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 "190.110613074"
}
},
count {
heavy-atom 14,
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
}
}
}