PC-Compounds ::= {
{
id {
id cid 3054741
},
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
},
element {
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
21
},
aid2 {
14,
20,
44,
6,
9,
10,
5,
8,
13,
15,
6,
16,
22,
14,
23,
9,
11,
12,
24,
10,
25,
26,
27,
28,
29,
30,
12,
31,
32,
33,
34,
17,
18,
17,
35,
36,
37,
38,
39,
40,
19,
20,
41,
21,
42,
21,
43
},
order {
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 13,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 16,
bottom 6,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 5,
bottom 14,
below 23,
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
},
conformers {
{
x {
{ 72691, 10, -4 },
{ 71553, 10, -4 },
{ 31886, 10, -4 },
{ 48791, 10, -4 },
{ 53568, 10, -4 },
{ 46202, 10, -4 },
{ 16453, 10, -4 },
{ 36074, 10, -4 },
{ 2644, 10, -3 },
{ 28302, 10, -4 },
{ 8067, 10, -4 },
{ 7543, 10, -4 },
{ 61001, 10, -4 },
{ 66535, 10, -4 },
{ 51379, 10, -4 },
{ 58568, 10, -4 },
{ 69291, 10, -4 },
{ 61567, 10, -4 },
{ 78723, 10, -4 },
{ 70894, 10, -4 },
{ 79529, 10, -4 },
{ 48394, 10, -4 },
{ 44002, 10, -4 },
{ 18369, 10, -4 },
{ 39919, 10, -4 },
{ 31664, 10, -4 },
{ 25045, 10, -4 },
{ 32147, 10, -4 },
{ 24926, 10, -4 },
{ 22778, 10, -4 },
{ 10489, 10, -4 },
{ 2025, 10, -4 },
{ 1389, 10, -4 },
{ 9356, 10, -4 },
{ 57368, 10, -4 },
{ 52984, 10, -4 },
{ 4539, 10, -3 },
{ 53199, 10, -4 },
{ 61668, 10, -4 },
{ 63938, 10, -4 },
{ 56387, 10, -4 },
{ 83822, 10, -4 },
{ 85112, 10, -4 },
{ 77115, 10, -4 }
},
y {
{ 18562, 10, -4 },
{ -2954, 10, -3 },
{ 11816, 10, -4 },
{ 4134, 10, -4 },
{ 23619, 10, -4 },
{ 13793, 10, -4 },
{ 1968, 10, -3 },
{ -3813, 10, -4 },
{ 20203, 10, -4 },
{ 2481, 10, -4 },
{ 14233, 10, -4 },
{ 2422, 10, -3 },
{ -4523, 10, -4 },
{ 10682, 10, -4 },
{ -5525, 10, -4 },
{ 3228, 10, -3 },
{ 1069, 10, -4 },
{ -14924, 10, -4 },
{ -3352, 10, -4 },
{ -19562, 10, -4 },
{ -13737, 10, -4 },
{ 27035, 10, -4 },
{ 22003, 10, -4 },
{ 13783, 10, -4 },
{ -8676, 10, -4 },
{ -8171, 10, -4 },
{ 26244, 10, -4 },
{ 22626, 10, -4 },
{ -2719, 10, -4 },
{ 5295, 10, -4 },
{ 8526, 10, -4 },
{ 12839, 10, -4 },
{ 24975, 10, -4 },
{ 30149, 10, -4 },
{ -3921, 10, -4 },
{ -11514, 10, -4 },
{ -713, 10, -3 },
{ 3538, 10, -3 },
{ 37649, 10, -4 },
{ 2918, 10, -3 },
{ -18331, 10, -4 },
{ 174, 10, -4 },
{ -16434, 10, -4 },
{ -3228, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
6,
13,
13,
17,
18,
19,
20
},
aid2 {
15,
16,
23,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 447, 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 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 '00000371E07A30000000000000000000000018000000000000003C60
80000000160000C10000001E00000800000F2CC198043206830002008802A05200000200002420
000888018E08C808263282953384710024C01188998798CCF0CFA000010000100000D000068000
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,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl
-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one"
},
{
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,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl
-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one"
},
{
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,9S,13R)-10-(cyclopropylmethyl)-4-
hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-tr
ien-8-one"
},
{
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,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl
-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one"
},
{
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,9S,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-4-oxidany
l-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one"
},
{
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,9S,13R)-10-(cyclopropylmethyl)-4-hydroxy-1,13-dimethyl
-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(
11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11-,16-,18
+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HQBZLVPZOGIAIQ-SDDDUWNISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "285.172878976"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H23NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "285.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C2C(=O)C3=C(C1(CCN2CC4CC4)C)C=C(C=C3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1[C@H]2C(=O)C3=C([C@@]1(CCN2CC4CC4)C)C=C(C=C3)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 { 405, 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 "285.172878976"
}
},
count {
heavy-atom 21,
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
}
}
}