PC-Compounds ::= {
{
id {
id cid 9676
},
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
},
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,
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,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
24
},
aid2 {
9,
54,
3,
24,
23,
5,
6,
13,
25,
9,
10,
18,
7,
14,
26,
8,
11,
27,
12,
17,
19,
15,
21,
11,
28,
29,
30,
31,
16,
20,
32,
15,
33,
34,
16,
35,
36,
37,
38,
39,
40,
22,
41,
42,
43,
44,
45,
46,
47,
48,
23,
49,
50,
51,
52,
53,
23,
24,
55
},
order {
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 13,
bottom 6,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 9,
bottom 10,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 7,
bottom 14,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 17,
bottom 12,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 15,
bottom 5,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 16,
bottom 20,
below 32,
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,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 98462, 10, -4 },
{ 2, 10, 0 },
{ 26079, 10, -4 },
{ 80356, 10, -4 },
{ 80436, 10, -4 },
{ 71256, 10, -4 },
{ 62596, 10, -4 },
{ 53935, 10, -4 },
{ 90316, 10, -4 },
{ 71415, 10, -4 },
{ 62435, 10, -4 },
{ 53935, 10, -4 },
{ 90187, 10, -4 },
{ 71256, 10, -4 },
{ 96331, 10, -4 },
{ 62596, 10, -4 },
{ 44996, 10, -4 },
{ 80513, 10, -4 },
{ 53935, 10, -4 },
{ 44996, 10, -4 },
{ 87316, 10, -4 },
{ 35935, 10, -4 },
{ 35935, 10, -4 },
{ 26079, 10, -4 },
{ 81157, 10, -4 },
{ 78584, 10, -4 },
{ 69924, 10, -4 },
{ 67406, 10, -4 },
{ 75388, 10, -4 },
{ 56343, 10, -4 },
{ 60255, 10, -4 },
{ 54001, 10, -4 },
{ 95537, 10, -4 },
{ 87633, 10, -4 },
{ 77362, 10, -4 },
{ 73376, 10, -4 },
{ 100971, 10, -4 },
{ 100907, 10, -4 },
{ 66581, 10, -4 },
{ 5861, 10, -3 },
{ 4106, 10, -3 },
{ 49042, 10, -4 },
{ 74313, 10, -4 },
{ 80561, 10, -4 },
{ 86713, 10, -4 },
{ 47735, 10, -4 },
{ 53935, 10, -4 },
{ 60135, 10, -4 },
{ 49042, 10, -4 },
{ 4106, 10, -3 },
{ 81402, 10, -4 },
{ 85456, 10, -4 },
{ 9323, 10, -3 },
{ 104102, 10, -4 },
{ 24153, 10, -4 }
},
y {
{ -17996, 10, -4 },
{ 11388, 10, -4 },
{ 1977, 10, -3 },
{ 1319, 10, -4 },
{ -9097, 10, -4 },
{ 6388, 10, -4 },
{ 1388, 10, -4 },
{ 6388, 10, -4 },
{ -12195, 10, -4 },
{ -14305, 10, -4 },
{ -9027, 10, -4 },
{ 16388, 10, -4 },
{ 4569, 10, -4 },
{ 16388, 10, -4 },
{ -3766, 10, -4 },
{ 21388, 10, -4 },
{ 1041, 10, -4 },
{ -19096, 10, -4 },
{ -3612, 10, -4 },
{ 21734, 10, -4 },
{ -21734, 10, -4 },
{ 6179, 10, -4 },
{ 16596, 10, -4 },
{ 3005, 10, -4 },
{ 9781, 10, -4 },
{ 10694, 10, -4 },
{ -2919, 10, -4 },
{ -19034, 10, -4 },
{ -19065, 10, -4 },
{ -7872, 10, -4 },
{ -14831, 10, -4 },
{ 24887, 10, -4 },
{ 7703, 10, -4 },
{ 10219, 10, -4 },
{ 15311, 10, -4 },
{ 22214, 10, -4 },
{ -7878, 10, -4 },
{ 417, 10, -4 },
{ 26137, 10, -4 },
{ 26137, 10, -4 },
{ -3749, 10, -4 },
{ -3657, 10, -4 },
{ -19144, 10, -4 },
{ -25296, 10, -4 },
{ -19049, 10, -4 },
{ -3612, 10, -4 },
{ -9812, 10, -4 },
{ -3612, 10, -4 },
{ 26432, 10, -4 },
{ 26524, 10, -4 },
{ -19874, 10, -4 },
{ -27649, 10, -4 },
{ -23594, 10, -4 },
{ -15421, 10, -4 },
{ -2888, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
4,
5,
6,
7,
8,
9,
12,
22,
22
},
aid2 {
3,
24,
23,
25,
18,
26,
27,
19,
1,
32,
23,
24
}
}
}
}
}
},
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 { 538, 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 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 '00000371E07A30000000000000000000000000000001E20000003060
C0000000000078C18000001E00040800000F4CA19E02228490100200A9030C72C2008000002420
00201821344C5A00269A00910280518026801808494398C8F08F80000000000000009000048000
24000180000C000000'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 "(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azap
entacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol"
},
{
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 "(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azap
entacyclo[11.7.0.02,10.04,8.014,18]eicosa-4,7-dien-17-ol"
},
{
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 "(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol"
},
{
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 "(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azap
entacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol"
},
{
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 "(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azap
entacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol"
},
{
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 "(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azap
entacyclo[11.7.0.02,10.04,8.014,18]eicosa-4,7-dien-17-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H31NO2/c1-19-11-13-12-24-22-18(13)10-14(19)4-5
-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h12,14-17,23H,4-11H2,1-3H3/t14-,15+,16
-,17-,19-,20-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NSYTUNFHWYMMHU-IYRCEVNGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 46, 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 "329.235479232"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H31NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "329.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=CON=C5C4)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC
5=CON=C5C4)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 { 463, 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 "329.235479232"
}
},
count {
heavy-atom 24,
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
}
}
}