PC-Compounds ::= {
{
id {
id cid 72177
},
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,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
element {
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
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,
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,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
19,
52,
20,
6,
11,
16,
5,
6,
8,
12,
7,
10,
14,
9,
27,
11,
28,
29,
15,
30,
31,
13,
32,
33,
13,
17,
34,
35,
36,
37,
38,
18,
39,
40,
41,
20,
42,
43,
44,
45,
46,
19,
47,
21,
48,
21,
22,
49,
23,
50,
51,
24,
53,
54,
25,
55,
56,
26,
57,
58,
59,
60,
61
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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 8,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 7,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 9,
bottom 4,
below 27,
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,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 27976, 10, -4 },
{ 45961, 10, -4 },
{ 67643, 10, -4 },
{ 45961, 10, -4 },
{ 50739, 10, -4 },
{ 53327, 10, -4 },
{ 63456, 10, -4 },
{ 45961, 10, -4 },
{ 32994, 10, -4 },
{ 38528, 10, -4 },
{ 71227, 10, -4 },
{ 373, 10, -2 },
{ 30238, 10, -4 },
{ 4815, 10, -3 },
{ 54621, 10, -4 },
{ 7309, 10, -3 },
{ 37962, 10, -4 },
{ 20807, 10, -4 },
{ 28636, 10, -4 },
{ 54621, 10, -4 },
{ 2, 10, 0 },
{ 63281, 10, -4 },
{ 63281, 10, -4 },
{ 71942, 10, -4 },
{ 71942, 10, -4 },
{ 80602, 10, -4 },
{ 55527, 10, -4 },
{ 5961, 10, -3 },
{ 67865, 10, -4 },
{ 4384, 10, -3 },
{ 39855, 10, -4 },
{ 32944, 10, -4 },
{ 26851, 10, -4 },
{ 74604, 10, -4 },
{ 76751, 10, -4 },
{ 404, 10, -2 },
{ 31931, 10, -4 },
{ 342, 10, -2 },
{ 42162, 10, -4 },
{ 46546, 10, -4 },
{ 54139, 10, -4 },
{ 56742, 10, -4 },
{ 60727, 10, -4 },
{ 7829, 10, -3 },
{ 76466, 10, -4 },
{ 6789, 10, -3 },
{ 43142, 10, -4 },
{ 15707, 10, -4 },
{ 14417, 10, -4 },
{ 65402, 10, -4 },
{ 69387, 10, -4 },
{ 22414, 10, -4 },
{ 61161, 10, -4 },
{ 57175, 10, -4 },
{ 74062, 10, -4 },
{ 78047, 10, -4 },
{ 69821, 10, -4 },
{ 65836, 10, -4 },
{ 83702, 10, -4 },
{ 85971, 10, -4 },
{ 77502, 10, -4 }
},
y {
{ -5521, 10, -3 },
{ 27949, 10, -4 },
{ -13853, 10, -4 },
{ -2051, 10, -4 },
{ -21536, 10, -4 },
{ -11877, 10, -4 },
{ -29482, 10, -4 },
{ 7949, 10, -4 },
{ -14988, 10, -4 },
{ -30193, 10, -4 },
{ -23189, 10, -4 },
{ 2949, 10, -4 },
{ -24601, 10, -4 },
{ -31195, 10, -4 },
{ 12949, 10, -4 },
{ -5467, 10, -4 },
{ -40594, 10, -4 },
{ -29022, 10, -4 },
{ -45232, 10, -4 },
{ 22949, 10, -4 },
{ -39407, 10, -4 },
{ 27949, 10, -4 },
{ 37949, 10, -4 },
{ 42949, 10, -4 },
{ 52949, 10, -4 },
{ 57949, 10, -4 },
{ -3666, 10, -4 },
{ -34346, 10, -4 },
{ -33841, 10, -4 },
{ 13776, 10, -4 },
{ 6873, 10, -4 },
{ -8788, 10, -4 },
{ -1415, 10, -3 },
{ -28389, 10, -4 },
{ -20375, 10, -4 },
{ 8319, 10, -4 },
{ 6049, 10, -4 },
{ -242, 10, -3 },
{ -29591, 10, -4 },
{ -37184, 10, -4 },
{ -328, 10, -2 },
{ 7123, 10, -4 },
{ 14026, 10, -4 },
{ -8843, 10, -4 },
{ -267, 10, -4 },
{ -209, 10, -3 },
{ -44001, 10, -4 },
{ -25496, 10, -4 },
{ -42104, 10, -4 },
{ 22123, 10, -4 },
{ 29026, 10, -4 },
{ -57949, 10, -4 },
{ 43776, 10, -4 },
{ 36873, 10, -4 },
{ 37123, 10, -4 },
{ 44026, 10, -4 },
{ 58776, 10, -4 },
{ 51873, 10, -4 },
{ 5258, 10, -3 },
{ 61049, 10, -4 },
{ 63319, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
6,
10,
10,
13,
17,
18,
19
},
aid2 {
12,
14,
27,
13,
17,
18,
19,
21,
21
}
}
}
}
}
},
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 { 506, 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 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 7
},
{
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 '00000371F07A30000000000000000000000000000000000000003C60
80000000160000C10000001E00000800000E2CC198043206830002008802A05200000200002020
000888010E088808263282911384700024C01188980798C9F09FA000010000100000D000068000
240000000000000000'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 "1-[(1R,9S,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[
7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-3-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 "1-[(1R,9S,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[
7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-3-octanone"
},
{
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 "1-[(1R,9S,13S)-4-hydroxy-1,10,13-trim
ethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-
3-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 "1-[(1R,9S,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[
7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-3-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 "1-[(1R,9S,13S)-1,10,13-trimethyl-4-oxidanyl-10-azatricyclo
[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-3-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 "1-[(1R,9S,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[
7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-3-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/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-
10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/t21-
,22+,23+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UDNUCVYCLQJJBY-YTFSRNRJSA-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, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "357.266779359"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H35NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "357.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC(=O)CCC1(C2CC3=C(C1(CCN2C)C)C=C(C=C3)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC(=O)CC[C@@]1([C@@H]2CC3=C([C@]1(CCN2C)C)C=C(C=C3)O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 405, 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 "357.266779359"
}
},
count {
heavy-atom 26,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}