PC-Compounds ::= {
{
id {
id cid 57395174
},
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
},
element {
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18
},
aid2 {
7,
34,
16,
39,
5,
11,
13,
6,
7,
8,
12,
6,
9,
19,
20,
21,
11,
22,
10,
23,
24,
10,
25,
26,
27,
28,
29,
30,
14,
15,
31,
32,
33,
16,
35,
17,
36,
18,
18,
37,
38
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 6,
top 8,
bottom 7,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 9,
bottom 6,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 11,
bottom 4,
below 22,
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
},
conformers {
{
x {
{ 53741, 10, -4 },
{ 20631, 10, -4 },
{ 57405, 10, -4 },
{ 40501, 10, -4 },
{ 43089, 10, -4 },
{ 35723, 10, -4 },
{ 53217, 10, -4 },
{ 2829, 10, -3 },
{ 22756, 10, -4 },
{ 2, 10, 0 },
{ 60989, 10, -4 },
{ 3963, 10, -3 },
{ 62852, 10, -4 },
{ 30566, 10, -4 },
{ 47821, 10, -4 },
{ 29695, 10, -4 },
{ 46949, 10, -4 },
{ 37887, 10, -4 },
{ 45289, 10, -4 },
{ 38901, 10, -4 },
{ 29591, 10, -4 },
{ 58881, 10, -4 },
{ 24232, 10, -4 },
{ 32457, 10, -4 },
{ 22706, 10, -4 },
{ 16613, 10, -4 },
{ 14252, 10, -4 },
{ 17089, 10, -4 },
{ 64366, 10, -4 },
{ 66513, 10, -4 },
{ 68051, 10, -4 },
{ 66228, 10, -4 },
{ 57652, 10, -4 },
{ 59265, 10, -4 },
{ 25487, 10, -4 },
{ 5344, 10, -3 },
{ 52028, 10, -4 },
{ 37346, 10, -4 },
{ 20091, 10, -4 }
},
y {
{ -10399, 10, -4 },
{ -20843, 10, -4 },
{ 15216, 10, -4 },
{ 7534, 10, -4 },
{ 17193, 10, -4 },
{ 27019, 10, -4 },
{ -413, 10, -4 },
{ -1123, 10, -4 },
{ 14082, 10, -4 },
{ 4469, 10, -4 },
{ 588, 10, -3 },
{ -2428, 10, -4 },
{ 23603, 10, -4 },
{ -6654, 10, -4 },
{ -8164, 10, -4 },
{ -16616, 10, -4 },
{ -18126, 10, -4 },
{ -22352, 10, -4 },
{ 25403, 10, -4 },
{ 32343, 10, -4 },
{ 27939, 10, -4 },
{ -2934, 10, -4 },
{ -581, 10, -3 },
{ -5714, 10, -4 },
{ 20281, 10, -4 },
{ 1492, 10, -3 },
{ 6792, 10, -4 },
{ -1005, 10, -4 },
{ 681, 10, -4 },
{ 8695, 10, -4 },
{ 20226, 10, -4 },
{ 28803, 10, -4 },
{ 2698, 10, -3 },
{ -13214, 10, -4 },
{ -3098, 10, -4 },
{ -5544, 10, -4 },
{ -21682, 10, -4 },
{ -28529, 10, -4 },
{ -27019, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
7,
12,
12,
14,
15,
16,
17
},
aid2 {
12,
19,
1,
14,
15,
16,
17,
18,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 309, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07230000000000000000000000000000000000000003C60
80000000160000010000001E00000800000E3CE198063206830002008002204200000200002020
000888000E08880A362282911284700024C011989807B0E0F40F80000100000000000000028000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,4R,5R)-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1
]nonan-4-ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,4R,5R)-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1
]nonan-4-ol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,4R,5R)-5-(3-hydroxyphenyl)-2-meth
yl-2-azabicyclo[3.3.1]nonan-4-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,4R,5R)-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1
]nonan-4-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,4R,5R)-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1
]nonan-4-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,4R,5R)-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1
]nonan-4-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H21NO2/c1-16-10-14(18)15(7-3-5-12(16)9-15)11-4
-2-6-13(17)8-11/h2,4,6,8,12,14,17-18H,3,5,7,9-10H2,1H3/t12-,14-,15+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JUULCRSXGVEZAD-AEGPPILISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 21, 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 "247.157228913"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H21NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "247.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CC(C2(CCCC1C2)C3=CC(=CC=C3)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1C[C@@H]([C@@]2(CCC[C@H]1C2)C3=CC(=CC=C3)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 437, 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 "247.157228913"
}
},
count {
heavy-atom 18,
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
}
}
}