PC-Compounds ::= {
{
id {
id cid 20834001
},
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,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
22,
23,
23,
24,
24,
25
},
aid2 {
20,
49,
22,
25,
6,
12,
16,
5,
7,
8,
10,
6,
9,
26,
11,
27,
12,
28,
29,
13,
30,
31,
14,
32,
33,
15,
17,
15,
34,
35,
36,
37,
14,
38,
39,
40,
41,
18,
19,
42,
43,
20,
44,
21,
45,
22,
46,
47,
21,
48,
23,
24,
50,
25,
51,
52
},
order {
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,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 7,
below 10,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 9,
bottom 6,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 5,
bottom 11,
below 27,
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
},
conformers {
{
x {
{ 25381, 10, -4 },
{ 70986, 10, -4 },
{ 65124, 10, -4 },
{ 60682, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 58652, 10, -4 },
{ 60522, 10, -4 },
{ 78443, 10, -4 },
{ 52022, 10, -4 },
{ 60682, 10, -4 },
{ 57815, 10, -4 },
{ 69502, 10, -4 },
{ 78523, 10, -4 },
{ 52022, 10, -4 },
{ 67203, 10, -4 },
{ 43083, 10, -4 },
{ 43083, 10, -4 },
{ 59771, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 61851, 10, -4 },
{ 55159, 10, -4 },
{ 60159, 10, -4 },
{ 69941, 10, -4 },
{ 76704, 10, -4 },
{ 73593, 10, -4 },
{ 52704, 10, -4 },
{ 64568, 10, -4 },
{ 54431, 10, -4 },
{ 58342, 10, -4 },
{ 84559, 10, -4 },
{ 80488, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 55899, 10, -4 },
{ 51751, 10, -4 },
{ 65493, 10, -4 },
{ 73475, 10, -4 },
{ 80659, 10, -4 },
{ 84623, 10, -4 },
{ 72951, 10, -4 },
{ 70488, 10, -4 },
{ 43154, 10, -4 },
{ 43154, 10, -4 },
{ 54023, 10, -4 },
{ 56486, 10, -4 },
{ 28665, 10, -4 },
{ 2, 10, 0 },
{ 48993, 10, -4 },
{ 57637, 10, -4 },
{ 74548, 10, -4 }
},
y {
{ -21023, 10, -4 },
{ 2445, 10, -3 },
{ -5872, 10, -4 },
{ -20781, 10, -4 },
{ -15781, 10, -4 },
{ -5781, 10, -4 },
{ -17082, 10, -4 },
{ -31196, 10, -4 },
{ -2085, 10, -3 },
{ -15781, 10, -4 },
{ -781, 10, -4 },
{ -9126, 10, -4 },
{ -36474, 10, -4 },
{ -31266, 10, -4 },
{ -5781, 10, -4 },
{ 3909, 10, -4 },
{ -21128, 10, -4 },
{ -435, 10, -4 },
{ 10601, 10, -4 },
{ -1599, 10, -3 },
{ -5573, 10, -4 },
{ 20382, 10, -4 },
{ 27814, 10, -4 },
{ 36474, 10, -4 },
{ 34395, 10, -4 },
{ -11531, 10, -4 },
{ 158, 10, -3 },
{ -1533, 10, -3 },
{ -1523, 10, -3 },
{ -30041, 10, -4 },
{ -37, 10, -1 },
{ -21864, 10, -4 },
{ -14997, 10, -4 },
{ 3968, 10, -4 },
{ 3968, 10, -4 },
{ -3229, 10, -4 },
{ -10415, 10, -4 },
{ -41203, 10, -4 },
{ -41234, 10, -4 },
{ -37086, 10, -4 },
{ -30158, 10, -4 },
{ 1587, 10, -4 },
{ 9167, 10, -4 },
{ -27327, 10, -4 },
{ 5765, 10, -4 },
{ 12923, 10, -4 },
{ 5343, 10, -4 },
{ -2452, 10, -4 },
{ -17944, 10, -4 },
{ 27166, 10, -4 },
{ 42138, 10, -4 },
{ 38543, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
5,
6,
10,
10,
15,
17,
18,
20,
22,
23,
24
},
aid2 {
22,
25,
8,
26,
27,
15,
17,
18,
20,
21,
21,
23,
24,
25
}
}
}
}
}
},
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 { 483, 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 3
},
{
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 '00000371E07A30000000000000000000000000000001200000003C60
C1000000160000F1C000001E00000800000F2CE198063006830006408802A85280000208002420
000888010E08C80C263A86B51B867920A6C01188B98798C8F00FA000010000100000D000068000
240000000000000000'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 "(1R,9R,10R)-17-[2-(2-furyl)ethyl]-17-azatetracyclo[7.5.3.0
1,10.02,7]heptadeca-2(7),3,5-trien-4-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 "(1R,9R,10R)-17-[2-(2-furanyl)ethyl]-17-azatetracyclo[7.5.3
.01,10.02,7]heptadeca-2(7),3,5-trien-4-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 "(1R,9R,10R)-17-[2-(furan-2-yl)ethyl]-
17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-tri
en-4-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 "(1R,9R,10R)-17-[2-(furan-2-yl)ethyl]-17-azatetracyclo[7.5.
3.01,10.02,7]heptadeca-2(7),3,5-trien-4-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 "(1R,9R,10R)-17-[2-(furan-2-yl)ethyl]-17-azatetracyclo[7.5.
3.01,10.02,7]heptadeca-2(7),3,5-trien-4-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 "(1R,9R,10R)-17-[2-(2-furyl)ethyl]-17-azatetracyclo[7.5.3.0
1,10.02,7]heptadeca-2(7),3,5-trien-4-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/c24-17-7-6-16-14-21-19-5-1-2-9-22(19,20
(16)15-17)10-12-23(21)11-8-18-4-3-13-25-18/h3-4,6-7,13,15,19,21,24H,1-2,5,8-12
,14H2/t19-,21+,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ANCZOEKEGCHEKY-KSEOMHKRSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CCC5=CC=CO5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CCC5=CC=C
O5"
},
{
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 { 366, 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 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
}
}
}