PC-Compounds ::= {
{
id {
id cid 91466
},
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
},
element {
o,
n,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18
},
aid2 {
17,
4,
11,
12,
7,
8,
17,
5,
6,
19,
7,
9,
20,
8,
10,
21,
13,
22,
23,
24,
14,
25,
26,
15,
27,
28,
14,
29,
30,
15,
31,
32,
16,
33,
34,
35,
36,
37,
38,
18,
39,
40,
18,
41,
42
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 2,
top 6,
bottom 5,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 7,
bottom 9,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 10,
bottom 8,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 5,
bottom 13,
below 22,
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
},
conformers {
{
x {
{ 29176, 10, -4 },
{ 64421, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 465, 10, -2 },
{ 63903, 10, -4 },
{ 64501, 10, -4 },
{ 72814, 10, -4 },
{ 29061, 10, -4 },
{ 5548, 10, -3 },
{ 72558, 10, -4 },
{ 2, 10, 0 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 39267, 10, -4 },
{ 55315, 10, -4 },
{ 38066, 10, -4 },
{ 42675, 10, -4 },
{ 50646, 10, -4 },
{ 44319, 10, -4 },
{ 40408, 10, -4 },
{ 59892, 10, -4 },
{ 67843, 10, -4 },
{ 70601, 10, -4 },
{ 66636, 10, -4 },
{ 78885, 10, -4 },
{ 75131, 10, -4 },
{ 33107, 10, -4 },
{ 25124, 10, -4 },
{ 59453, 10, -4 },
{ 5147, 10, -3 },
{ 74575, 10, -4 },
{ 78685, 10, -4 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 }
},
y {
{ -23019, 10, -4 },
{ 7395, 10, -4 },
{ -7673, 10, -4 },
{ 2327, 10, -4 },
{ 7327, 10, -4 },
{ -7673, 10, -4 },
{ 2327, 10, -4 },
{ -12673, 10, -4 },
{ 17742, 10, -4 },
{ -12643, 10, -4 },
{ 17811, 10, -4 },
{ 2113, 10, -4 },
{ 7673, 10, -4 },
{ 23019, 10, -4 },
{ -7801, 10, -4 },
{ 2535, 10, -4 },
{ -1302, 10, -3 },
{ -7881, 10, -4 },
{ 10827, 10, -4 },
{ 1152, 10, -3 },
{ -16173, 10, -4 },
{ 10826, 10, -4 },
{ -17423, 10, -4 },
{ -17423, 10, -4 },
{ 23546, 10, -4 },
{ 16587, 10, -4 },
{ -17371, 10, -4 },
{ -1743, 10, -3 },
{ 16703, 10, -4 },
{ 23632, 10, -4 },
{ 854, 10, -4 },
{ 7863, 10, -4 },
{ 12371, 10, -4 },
{ 12464, 10, -4 },
{ 27779, 10, -4 },
{ 27748, 10, -4 },
{ -13664, 10, -4 },
{ -6857, 10, -4 },
{ 8372, 10, -4 },
{ 1474, 10, -4 },
{ -6821, 10, -4 },
{ -13718, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
4,
5,
6,
7
},
aid2 {
19,
20,
21,
22
}
}
}
}
}
},
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 { 356, 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 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 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 '00000371E07320000000000000000000000000000000000000002C58
B1600000000000B00000001E00000000000D28C180040000030000000800011010000000000000
0000000108000000001200C0000400000006008000011889C09E00000000000000000000000000
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,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]hept
adecan-6-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 "(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]hept
adecan-6-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 "(1R,2R,9S,17S)-7,13-diazatetra
cyclo[7.7.1.02,7.013,17]heptadecan-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,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]hept
adecan-6-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 "(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]hept
adecan-6-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 "(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]hept
adecan-6-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/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15
(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZSBXGIUJOOQZMP-JLNYLFASSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 16, 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 "248.188863393"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H24N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "248.36"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1"
},
{
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@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1"
},
{
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 { 236, 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 "248.188863393"
}
},
count {
heavy-atom 18,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}