PC-Compounds ::= {
{
id {
id cid 5359966
},
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
},
element {
o,
n,
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,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22
},
aid2 {
21,
49,
5,
9,
12,
4,
6,
7,
10,
5,
8,
23,
11,
24,
9,
25,
26,
14,
27,
28,
15,
29,
30,
31,
32,
16,
19,
16,
33,
34,
13,
35,
36,
17,
18,
37,
15,
38,
39,
40,
41,
20,
18,
42,
43,
44,
45,
21,
46,
22,
47,
22,
48
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 7,
bottom 6,
below 10,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 8,
bottom 5,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 2,
top 4,
bottom 11,
below 24,
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
},
conformers {
{
x {
{ 25381, 10, -4 },
{ 65124, 10, -4 },
{ 60682, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 58652, 10, -4 },
{ 60522, 10, -4 },
{ 78443, 10, -4 },
{ 57815, 10, -4 },
{ 52022, 10, -4 },
{ 60682, 10, -4 },
{ 67203, 10, -4 },
{ 59771, 10, -4 },
{ 69502, 10, -4 },
{ 78523, 10, -4 },
{ 52022, 10, -4 },
{ 56681, 10, -4 },
{ 4999, 10, -3 },
{ 43083, 10, -4 },
{ 43083, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 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 },
{ 55899, 10, -4 },
{ 51751, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 72951, 10, -4 },
{ 70488, 10, -4 },
{ 64971, 10, -4 },
{ 65493, 10, -4 },
{ 73475, 10, -4 },
{ 80659, 10, -4 },
{ 84623, 10, -4 },
{ 62156, 10, -4 },
{ 52864, 10, -4 },
{ 44732, 10, -4 },
{ 47667, 10, -4 },
{ 43154, 10, -4 },
{ 43154, 10, -4 },
{ 28665, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -12841, 10, -4 },
{ 2309, 10, -4 },
{ -126, 10, -2 },
{ -76, 10, -2 },
{ 24, 10, -2 },
{ -8901, 10, -4 },
{ -23015, 10, -4 },
{ -12668, 10, -4 },
{ -945, 10, -4 },
{ -76, 10, -2 },
{ 74, 10, -2 },
{ 12091, 10, -4 },
{ 18782, 10, -4 },
{ -28293, 10, -4 },
{ -23084, 10, -4 },
{ 24, 10, -2 },
{ 28293, 10, -4 },
{ 20861, 10, -4 },
{ -12947, 10, -4 },
{ 7747, 10, -4 },
{ -7808, 10, -4 },
{ 2608, 10, -4 },
{ -335, 10, -3 },
{ 9761, 10, -4 },
{ -7149, 10, -4 },
{ -7048, 10, -4 },
{ -2186, 10, -3 },
{ -28819, 10, -4 },
{ -13682, 10, -4 },
{ -6816, 10, -4 },
{ 4952, 10, -4 },
{ -2234, 10, -4 },
{ 1215, 10, -3 },
{ 1215, 10, -3 },
{ 9768, 10, -4 },
{ 17349, 10, -4 },
{ 22159, 10, -4 },
{ -33022, 10, -4 },
{ -33052, 10, -4 },
{ -28905, 10, -4 },
{ -21976, 10, -4 },
{ 31203, 10, -4 },
{ 33178, 10, -4 },
{ 24147, 10, -4 },
{ 15113, 10, -4 },
{ -19146, 10, -4 },
{ 13946, 10, -4 },
{ 5729, 10, -4 },
{ -9762, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
5,
10,
10,
16,
19,
20,
21
},
aid2 {
7,
23,
24,
16,
19,
20,
21,
22,
22
}
}
}
}
}
},
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 { 433, 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 2
},
{
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 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 '00000371E07A20000000000000000000000018000000000000003C60
C1000000160000F10000001E00000800000F2CC198043006830002008002204200000200002020
000888000E088808262282911384700024C01188980790C0F00FA000010000100000D000068000
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 "(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.
01,10.02,7]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 "2021.10.14"
},
value sval "(1R,9R,10R)-17-(cyclopropylmethyl)-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 "2021.10.14"
},
value sval "(1R,9R,10R)-17-(cyclopropylmethyl)-17
-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien
-4-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 "(1R,9R,10R)-17-(cyclopropylmethyl)-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 "2021.10.14"
},
value sval "(1R,9R,10R)-17-(cyclopropylmethyl)-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 "2021.10.14"
},
value sval "(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.
01,10.02,7]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 "2021.10.14"
},
value sval "InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(
15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,2
0+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NLBUEDSBXVNAPB-DFQSSKMNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 39, 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 "297.209264485"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H27NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "297.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CC5CC5"
},
{
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@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CC5CC5"
},
{
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 { 235, 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 "297.209264485"
}
},
count {
heavy-atom 22,
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
}
}
}