PC-Compounds ::= {
{
id {
id cid 11957530
},
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
},
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,
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,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
24,
25
},
aid2 {
10,
50,
3,
23,
24,
5,
6,
12,
26,
9,
10,
16,
7,
13,
27,
8,
11,
28,
15,
18,
19,
11,
29,
30,
14,
20,
31,
32,
14,
33,
34,
17,
35,
36,
37,
38,
17,
21,
39,
40,
41,
42,
43,
22,
44,
45,
46,
47,
48,
25,
23,
49,
23,
24,
51,
52
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 12,
bottom 6,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 9,
bottom 10,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 7,
bottom 13,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 11,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 15,
bottom 18,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 14,
bottom 5,
below 20,
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
},
conformers {
{
x {
{ 87316, 10, -4 },
{ 26079, 10, -4 },
{ 2, 10, 0 },
{ 80356, 10, -4 },
{ 80436, 10, -4 },
{ 71256, 10, -4 },
{ 62596, 10, -4 },
{ 53935, 10, -4 },
{ 71415, 10, -4 },
{ 90316, 10, -4 },
{ 62435, 10, -4 },
{ 90187, 10, -4 },
{ 71256, 10, -4 },
{ 96331, 10, -4 },
{ 53935, 10, -4 },
{ 80513, 10, -4 },
{ 62596, 10, -4 },
{ 44996, 10, -4 },
{ 53935, 10, -4 },
{ 98462, 10, -4 },
{ 44996, 10, -4 },
{ 35935, 10, -4 },
{ 35935, 10, -4 },
{ 26079, 10, -4 },
{ 106607, 10, -4 },
{ 81157, 10, -4 },
{ 78584, 10, -4 },
{ 69924, 10, -4 },
{ 67406, 10, -4 },
{ 75388, 10, -4 },
{ 56343, 10, -4 },
{ 60255, 10, -4 },
{ 95537, 10, -4 },
{ 87633, 10, -4 },
{ 77362, 10, -4 },
{ 73376, 10, -4 },
{ 100971, 10, -4 },
{ 100907, 10, -4 },
{ 74313, 10, -4 },
{ 80561, 10, -4 },
{ 86713, 10, -4 },
{ 66581, 10, -4 },
{ 5861, 10, -3 },
{ 4106, 10, -3 },
{ 49042, 10, -4 },
{ 47735, 10, -4 },
{ 53935, 10, -4 },
{ 60135, 10, -4 },
{ 45068, 10, -4 },
{ 91508, 10, -4 },
{ 24153, 10, -4 },
{ 111657, 10, -4 }
},
y {
{ -18904, 10, -4 },
{ 226, 10, -2 },
{ 14218, 10, -4 },
{ 4149, 10, -4 },
{ -6267, 10, -4 },
{ 9218, 10, -4 },
{ 4218, 10, -4 },
{ 9218, 10, -4 },
{ -11475, 10, -4 },
{ -9365, 10, -4 },
{ -6197, 10, -4 },
{ 7399, 10, -4 },
{ 19218, 10, -4 },
{ -936, 10, -4 },
{ 19218, 10, -4 },
{ -16267, 10, -4 },
{ 24218, 10, -4 },
{ 3871, 10, -4 },
{ -782, 10, -4 },
{ -15166, 10, -4 },
{ 24564, 10, -4 },
{ 9009, 10, -4 },
{ 19426, 10, -4 },
{ 5835, 10, -4 },
{ -20967, 10, -4 },
{ 12611, 10, -4 },
{ 13524, 10, -4 },
{ -89, 10, -4 },
{ -16204, 10, -4 },
{ -16235, 10, -4 },
{ -5043, 10, -4 },
{ -12002, 10, -4 },
{ 10533, 10, -4 },
{ 13049, 10, -4 },
{ 18141, 10, -4 },
{ 25044, 10, -4 },
{ -5048, 10, -4 },
{ 3247, 10, -4 },
{ -16314, 10, -4 },
{ -22466, 10, -4 },
{ -16219, 10, -4 },
{ 28967, 10, -4 },
{ 28967, 10, -4 },
{ -919, 10, -4 },
{ -827, 10, -4 },
{ -782, 10, -4 },
{ -6982, 10, -4 },
{ -782, 10, -4 },
{ 30764, 10, -4 },
{ -23472, 10, -4 },
{ -58, 10, -4 },
{ -24564, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-up,
wavy,
wedge-down,
wedge-up,
wavy,
wedge-down,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
4,
5,
6,
7,
8,
10,
22,
22
},
aid2 {
3,
23,
24,
26,
16,
27,
28,
19,
1,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 677, 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 1
},
{
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 '00000371E07A30000000000000000000000000000001E20000003060
80000000000060C18000001E00040800000F44C19A042E8490100200E91AB07742088200002420
00209821244C5A08241A80918280508066800808C9C798C8F08F80000000000000008000040000
20000180000C000000'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,13R,14S,17R)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapenta
cyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,13R,14S,17R)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapenta
cyclo[11.7.0.02,10.04,8.014,18]eicosa-4(8),5,9-trien-17-ol"
},
{
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,13R,14S,17R)-17-ethynyl-2,
18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol"
},
{
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,13R,14S,17R)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapenta
cyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol"
},
{
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,13R,14S,17R)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapenta
cyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol"
},
{
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,13R,14S,17R)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapenta
cyclo[11.7.0.02,10.04,8.014,18]eicosa-4(8),5,9-trien-17-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(1
3-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/
t16-,17+,18+,20?,21?,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "POZRVZJJTULAOH-XVOGMACCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "337.204179104"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H27NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "337.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(CC34C)C=
NO5"
},
{
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 { 463, 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 "337.204179104"
}
},
count {
heavy-atom 25,
atom-chiral 6,
atom-chiral-def 4,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}