PC-Compounds ::= {
{
id {
id cid 5360697
},
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
},
element {
o,
n,
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
}
},
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,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19
},
aid2 {
18,
42,
5,
11,
16,
4,
6,
7,
9,
5,
8,
20,
10,
21,
11,
22,
23,
12,
24,
25,
13,
26,
27,
14,
15,
14,
28,
29,
30,
31,
13,
32,
33,
34,
35,
17,
18,
36,
37,
38,
39,
19,
40,
19,
41
},
order {
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,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 6,
bottom 7,
below 9,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 5,
bottom 8,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 2,
top 10,
bottom 4,
below 21,
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
},
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 },
{ 52022, 10, -4 },
{ 60682, 10, -4 },
{ 57815, 10, -4 },
{ 69502, 10, -4 },
{ 78523, 10, -4 },
{ 52022, 10, -4 },
{ 43083, 10, -4 },
{ 67203, 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 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 55899, 10, -4 },
{ 51751, 10, -4 },
{ 65493, 10, -4 },
{ 73475, 10, -4 },
{ 80659, 10, -4 },
{ 84623, 10, -4 },
{ 43154, 10, -4 },
{ 73267, 10, -4 },
{ 68492, 10, -4 },
{ 61138, 10, -4 },
{ 43154, 10, -4 },
{ 28665, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -4741, 10, -4 },
{ 1041, 10, -3 },
{ -4499, 10, -4 },
{ 501, 10, -4 },
{ 10501, 10, -4 },
{ -8, 10, -2 },
{ -14914, 10, -4 },
{ -4568, 10, -4 },
{ 501, 10, -4 },
{ 15501, 10, -4 },
{ 7156, 10, -4 },
{ -20192, 10, -4 },
{ -14984, 10, -4 },
{ 10501, 10, -4 },
{ -4846, 10, -4 },
{ 20192, 10, -4 },
{ 15848, 10, -4 },
{ 293, 10, -4 },
{ 10709, 10, -4 },
{ 4751, 10, -4 },
{ 17862, 10, -4 },
{ 952, 10, -4 },
{ 1053, 10, -4 },
{ -13759, 10, -4 },
{ -20718, 10, -4 },
{ -5581, 10, -4 },
{ 1285, 10, -4 },
{ 2025, 10, -3 },
{ 2025, 10, -3 },
{ 13053, 10, -4 },
{ 5867, 10, -4 },
{ -24921, 10, -4 },
{ -24951, 10, -4 },
{ -20804, 10, -4 },
{ -13876, 10, -4 },
{ -11045, 10, -4 },
{ 18903, 10, -4 },
{ 26256, 10, -4 },
{ 21481, 10, -4 },
{ 22047, 10, -4 },
{ 1383, 10, -3 },
{ -1661, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
5,
9,
9,
14,
15,
17,
18
},
aid2 {
7,
20,
21,
14,
15,
17,
18,
19,
19
}
}
}
}
}
},
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 { 357, 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 0
},
{
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 '00000371E07A20000000000000000000000000000000000000003C60
C1000000160000F10000001E00000800000F2CC198043206830002008002204200000200002020
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 "(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]he
ptadeca-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 "(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]he
ptadeca-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 "(1S,9S,10S)-17-methyl-17-azatetracycl
o[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 "(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]he
ptadeca-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 "(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]he
ptadeca-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 "(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]he
ptadeca-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/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5
-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JAQUASYNZVUNQP-PVAVHDDUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 31, 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 "257.177964357"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H23NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "257.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)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 { 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 "257.177964357"
}
},
count {
heavy-atom 19,
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
}
}
}