PC-Compounds ::= {
{
id {
id cid 5361092
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24
},
aid2 {
5,
43,
23,
53,
6,
11,
16,
5,
7,
8,
10,
6,
9,
12,
25,
11,
26,
27,
13,
28,
29,
14,
30,
31,
15,
20,
32,
33,
15,
34,
35,
14,
36,
37,
38,
39,
22,
17,
40,
41,
18,
19,
42,
21,
44,
45,
21,
46,
47,
23,
48,
49,
50,
24,
51,
24,
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,
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,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 7,
below 10,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
bottom 6,
below 9,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 5,
bottom 12,
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,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 78003, 10, -4 },
{ 25381, 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 },
{ 57815, 10, -4 },
{ 60682, 10, -4 },
{ 69502, 10, -4 },
{ 78523, 10, -4 },
{ 52022, 10, -4 },
{ 67203, 10, -4 },
{ 59771, 10, -4 },
{ 59248, 10, -4 },
{ 49785, 10, -4 },
{ 43083, 10, -4 },
{ 49262, 10, -4 },
{ 43083, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 73593, 10, -4 },
{ 52704, 10, -4 },
{ 64568, 10, -4 },
{ 54431, 10, -4 },
{ 58342, 10, -4 },
{ 84559, 10, -4 },
{ 80488, 10, -4 },
{ 55899, 10, -4 },
{ 51751, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 65493, 10, -4 },
{ 73475, 10, -4 },
{ 80659, 10, -4 },
{ 84623, 10, -4 },
{ 72951, 10, -4 },
{ 70488, 10, -4 },
{ 65367, 10, -4 },
{ 83372, 10, -4 },
{ 6544, 10, -3 },
{ 58924, 10, -4 },
{ 43594, 10, -4 },
{ 5011, 10, -3 },
{ 43154, 10, -4 },
{ 48937, 10, -4 },
{ 4307, 10, -3 },
{ 43154, 10, -4 },
{ 28665, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -2838, 10, -4 },
{ -13079, 10, -4 },
{ 2071, 10, -4 },
{ -12838, 10, -4 },
{ -7838, 10, -4 },
{ 2162, 10, -4 },
{ -9139, 10, -4 },
{ -23253, 10, -4 },
{ -12906, 10, -4 },
{ -7838, 10, -4 },
{ -1182, 10, -4 },
{ 7162, 10, -4 },
{ -2853, 10, -3 },
{ -23322, 10, -4 },
{ 2162, 10, -4 },
{ 11853, 10, -4 },
{ 18544, 10, -4 },
{ 2853, 10, -3 },
{ 18021, 10, -4 },
{ -13184, 10, -4 },
{ 28007, 10, -4 },
{ 7509, 10, -4 },
{ -8046, 10, -4 },
{ 237, 10, -3 },
{ 9523, 10, -4 },
{ -7387, 10, -4 },
{ -7286, 10, -4 },
{ -22098, 10, -4 },
{ -29057, 10, -4 },
{ -1392, 10, -3 },
{ -7053, 10, -4 },
{ 4714, 10, -4 },
{ -2472, 10, -4 },
{ 11912, 10, -4 },
{ 11912, 10, -4 },
{ -33259, 10, -4 },
{ -3329, 10, -3 },
{ -29143, 10, -4 },
{ -22214, 10, -4 },
{ 953, 10, -3 },
{ 17111, 10, -4 },
{ 21213, 10, -4 },
{ -5938, 10, -4 },
{ 28855, 10, -4 },
{ 34722, 10, -4 },
{ 17696, 10, -4 },
{ 11829, 10, -4 },
{ -19384, 10, -4 },
{ 34199, 10, -4 },
{ 27683, 10, -4 },
{ 13708, 10, -4 },
{ 5491, 10, -4 },
{ -1, 10, 0 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
6,
10,
10,
15,
20,
22,
23
},
aid2 {
8,
1,
25,
15,
20,
22,
23,
24,
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 { 492, 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 2
},
{
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 2
},
{
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 '00000371E07A30000000000000000000000000006000000000003C60
C1000000160000F10000001E00000800000F6CC198043006830002008002204200000200002020
000888000E08880A262282911384700024C011989807B0E0F40FA000010000100000D000068000
342000000000000000'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,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0
1,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol"
},
{
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,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0
1,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol"
},
{
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,9R,10S)-17-(cyclobutylmethyl)-17-
azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
-4,10-diol"
},
{
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,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0
1,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol"
},
{
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,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0
1,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol"
},
{
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,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0
1,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21
,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19
-,20+,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IFKLAQQSCNILHL-QHAWAJNXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "327.219829168"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H29NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "327.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O"
},
{
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 { 437, 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 "327.219829168"
}
},
count {
heavy-atom 24,
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
}
}
}