PC-Compounds ::= {
{
id {
id cid 442523
},
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,
43,
44
},
element {
o,
o,
n,
c,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19
},
aid2 {
9,
15,
15,
6,
13,
17,
5,
6,
7,
14,
8,
11,
20,
9,
21,
12,
13,
22,
10,
15,
23,
10,
24,
16,
25,
12,
26,
27,
28,
29,
30,
31,
32,
33,
34,
18,
19,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
order {
single,
single,
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 5,
top 6,
bottom 7,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 11,
bottom 8,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 4,
bottom 9,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 13,
bottom 12,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 15,
bottom 10,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 6,
bottom 10,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 9,
bottom 16,
below 25,
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,
43,
44
},
conformers {
{
x {
{ 69942, 10, -4 },
{ 72353, 10, -4 },
{ 25623, 10, -4 },
{ 32863, 10, -4 },
{ 41154, 10, -4 },
{ 3562, 10, -3 },
{ 25046, 10, -4 },
{ 53364, 10, -4 },
{ 55952, 10, -4 },
{ 48586, 10, -4 },
{ 38389, 10, -4 },
{ 28454, 10, -4 },
{ 2, 10, 0 },
{ 30107, 10, -4 },
{ 67353, 10, -4 },
{ 43586, 10, -4 },
{ 21525, 10, -4 },
{ 48586, 10, -4 },
{ 33586, 10, -4 },
{ 48201, 10, -4 },
{ 37963, 10, -4 },
{ 17344, 10, -4 },
{ 51164, 10, -4 },
{ 58152, 10, -4 },
{ 5376, 10, -3 },
{ 37948, 10, -4 },
{ 44493, 10, -4 },
{ 22438, 10, -4 },
{ 29315, 10, -4 },
{ 15434, 10, -4 },
{ 15162, 10, -4 },
{ 24147, 10, -4 },
{ 28398, 10, -4 },
{ 36067, 10, -4 },
{ 49786, 10, -4 },
{ 27181, 10, -4 },
{ 18985, 10, -4 },
{ 1587, 10, -3 },
{ 53956, 10, -4 },
{ 51686, 10, -4 },
{ 43217, 10, -4 },
{ 33586, 10, -4 },
{ 27386, 10, -4 },
{ 33586, 10, -4 }
},
y {
{ -456, 10, -3 },
{ -2288, 10, -3 },
{ -1223, 10, -4 },
{ -12196, 10, -4 },
{ -17788, 10, -4 },
{ -2583, 10, -4 },
{ -18336, 10, -4 },
{ -9131, 10, -4 },
{ 528, 10, -4 },
{ 10354, 10, -4 },
{ -27336, 10, -4 },
{ -27675, 10, -4 },
{ -96, 10, -2 },
{ -21808, 10, -4 },
{ -14219, 10, -4 },
{ 19014, 10, -4 },
{ 7899, 10, -4 },
{ 27675, 10, -4 },
{ 19014, 10, -4 },
{ -22541, 10, -4 },
{ 5587, 10, -4 },
{ -21932, 10, -4 },
{ -17342, 10, -4 },
{ 8738, 10, -4 },
{ 1377, 10, -3 },
{ -33521, 10, -4 },
{ -28425, 10, -4 },
{ -29176, 10, -4 },
{ -33815, 10, -4 },
{ -5405, 10, -4 },
{ -13478, 10, -4 },
{ -201, 10, -2 },
{ -27768, 10, -4 },
{ -23518, 10, -4 },
{ 19014, 10, -4 },
{ 1044, 10, -3 },
{ 13555, 10, -4 },
{ 5359, 10, -4 },
{ 24575, 10, -4 },
{ 33044, 10, -4 },
{ 30775, 10, -4 },
{ 25215, 10, -4 },
{ 19014, 10, -4 },
{ 12814, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
4,
5,
6,
7,
8,
9,
10
},
aid2 {
14,
20,
21,
22,
23,
24,
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 { 435, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371E07A30000000000000000000000000000001E24400003000
00000480160078000000001E00000000000F3CE180060208030004000800009008000000000000
000000010800000200120080000700000400009000019AD9F39F8000000000000000D000068000
342001000008000000'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 "(1S,4S,7S,8R,11R,12R,13S)-13-isopropyl-2,12-dimethyl-10-ox
a-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one"
},
{
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 "(1S,4S,7S,8R,11R,12R,13S)-2,12-dimethyl-13-propan-2-yl-10-
oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one"
},
{
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 "(1S,4S,7S,8R,11R,12R
,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one"
},
{
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 "(1S,4S,7S,8R,11R,12R,13S)-2,12-dimethyl-13-propan-2-yl-10-
oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one"
},
{
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 "(1S,4S,7S,8R,11R,12R,13S)-2,12-dimethyl-13-propan-2-yl-10-
oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one"
},
{
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 "(1S,4S,7S,8R,11R,12R,13S)-13-isopropyl-2,12-dimethyl-10-ox
a-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10
)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RYAHJFGVOCZDEI-UFFNCVEVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "263.188529040"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H25NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "263.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1C2C3CCC4C3(C(C1OC2=O)N(C4)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O
)N(C4)C)C"
},
{
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 { 295, 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 "263.188529040"
}
},
count {
heavy-atom 19,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}