PC-Compounds ::= {
{
id {
id cid 3086576
},
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
},
element {
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
13,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19
},
aid2 {
7,
31,
14,
9,
11,
14,
6,
13,
26,
12,
14,
29,
7,
8,
20,
10,
21,
9,
22,
23,
24,
25,
11,
15,
12,
16,
18,
19,
27,
17,
28,
17,
30,
32,
33,
34,
35,
36,
37,
38
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 8,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 6,
bottom 10,
below 21,
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
},
conformers {
{
x {
{ 66408, 10, -4 },
{ 2, 10, 0 },
{ 36414, 10, -4 },
{ 54763, 10, -4 },
{ 34701, 10, -4 },
{ 50424, 10, -4 },
{ 56659, 10, -4 },
{ 40424, 10, -4 },
{ 34189, 10, -4 },
{ 54434, 10, -4 },
{ 45424, 10, -4 },
{ 44485, 10, -4 },
{ 4913, 10, -3 },
{ 29944, 10, -4 },
{ 63129, 10, -4 },
{ 53046, 10, -4 },
{ 62431, 10, -4 },
{ 53468, 10, -4 },
{ 39158, 10, -4 },
{ 56585, 10, -4 },
{ 61043, 10, -4 },
{ 41804, 10, -4 },
{ 34838, 10, -4 },
{ 30323, 10, -4 },
{ 28603, 10, -4 },
{ 60945, 10, -4 },
{ 55312, 10, -4 },
{ 68684, 10, -4 },
{ 3194, 10, -3 },
{ 52559, 10, -4 },
{ 70625, 10, -4 },
{ 67567, 10, -4 },
{ 59054, 10, -4 },
{ 56158, 10, -4 },
{ 47882, 10, -4 },
{ 38694, 10, -4 },
{ 32975, 10, -4 },
{ 39621, 10, -4 }
},
y {
{ 901, 10, -4 },
{ -17499, 10, -4 },
{ -11074, 10, -4 },
{ 15503, 10, -4 },
{ -27224, 10, -4 },
{ 6494, 10, -4 },
{ -1325, 10, -4 },
{ 6494, 10, -4 },
{ -1325, 10, -4 },
{ -11074, 10, -4 },
{ -15413, 10, -4 },
{ -25787, 10, -4 },
{ 23766, 10, -4 },
{ -18554, 10, -4 },
{ -16808, 10, -4 },
{ -31721, 10, -4 },
{ -27201, 10, -4 },
{ 32775, 10, -4 },
{ 23018, 10, -4 },
{ 7188, 10, -4 },
{ -5709, 10, -4 },
{ 12538, 10, -4 },
{ 9184, 10, -4 },
{ 3523, 10, -4 },
{ -4015, 10, -4 },
{ 15967, 10, -4 },
{ 24229, 10, -4 },
{ -14054, 10, -4 },
{ -32775, 10, -4 },
{ -37902, 10, -4 },
{ -3644, 10, -4 },
{ -30674, 10, -4 },
{ 30085, 10, -4 },
{ 38361, 10, -4 },
{ 35466, 10, -4 },
{ 29201, 10, -4 },
{ 22555, 10, -4 },
{ 16836, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
7,
10,
10,
11,
12,
15,
16
},
aid2 {
11,
14,
12,
14,
4,
1,
11,
15,
12,
16,
17,
17
}
}
}
}
}
},
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 { 361, 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 3
},
{
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 '00000371E07330000000000000000000000000000001600000003000
00000580000058B10000001E00100800000C3CE1980633C083C002008802244250008200002102
00088880087C888A7622C0D1919470086ED603D8D827B0C0A00E00000040000200200000008000
040040000000000000'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 "(9R,10R)-9-hydroxy-10-(isopropylamino)-1,3-diazatricyclo[6
.4.1.04,13]trideca-4,6,8(13)-trien-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 "(9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo
[6.4.1.04,13]trideca-4,6,8(13)-trien-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 "(9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3
-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-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 "(9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo
[6.4.1.04,13]trideca-4,6,8(13)-trien-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 "(9R,10R)-9-oxidanyl-10-(propan-2-ylamino)-1,3-diazatricycl
o[6.4.1.04,13]trideca-4,6,8(13)-trien-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 "(9R,10R)-9-hydroxy-10-(isopropylamino)-1,3-diazatricyclo[6
.4.1.04,13]trideca-4,6,8(13)-trien-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/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-
5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)/t11-,13-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZSTCZWJCLIRCOJ-DGCLKSJQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 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 "261.147726857"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H19N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "261.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)NC1CCN2C3=C(C1O)C=CC=C3NC2=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)N[C@@H]1CCN2C3=C([C@H]1O)C=CC=C3NC2=O"
},
{
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 { 646, 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 "261.147726857"
}
},
count {
heavy-atom 19,
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
}
}
}