PC-Compounds ::= {
{
id {
id cid 59946864
},
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,
o,
o,
o,
o,
o,
n,
n,
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,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
26,
26,
26
},
aid2 {
8,
12,
12,
21,
18,
25,
19,
26,
24,
47,
25,
10,
11,
15,
13,
17,
25,
48,
49,
11,
12,
27,
13,
28,
14,
29,
30,
16,
18,
31,
32,
33,
34,
17,
19,
20,
35,
36,
23,
22,
37,
38,
39,
40,
23,
24,
41,
42,
43,
44,
45,
46
},
order {
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,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 11,
bottom 12,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 10,
bottom 13,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 2,
bottom 10,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 16,
bottom 18,
below 31,
parity any,
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 {
{ 42015, 10, -4 },
{ 44205, 10, -4 },
{ 68943, 10, -4 },
{ 81018, 10, -4 },
{ 96574, 10, -4 },
{ 6108, 10, -3 },
{ 25592, 10, -4 },
{ 49381, 10, -4 },
{ 78377, 10, -4 },
{ 34583, 10, -4 },
{ 26292, 10, -4 },
{ 46793, 10, -4 },
{ 29049, 10, -4 },
{ 5951, 10, -3 },
{ 2, 10, 0 },
{ 67281, 10, -4 },
{ 63698, 10, -4 },
{ 60033, 10, -4 },
{ 77543, 10, -4 },
{ 70127, 10, -4 },
{ 51276, 10, -4 },
{ 80428, 10, -4 },
{ 8416, 10, -3 },
{ 86691, 10, -4 },
{ 69467, 10, -4 },
{ 90877, 10, -4 },
{ 37746, 10, -4 },
{ 20187, 10, -4 },
{ 28998, 10, -4 },
{ 22906, 10, -4 },
{ 65174, 10, -4 },
{ 1486, 10, -3 },
{ 16533, 10, -4 },
{ 2514, 10, -3 },
{ 53879, 10, -4 },
{ 5822, 10, -3 },
{ 67838, 10, -4 },
{ 46892, 10, -4 },
{ 5566, 10, -3 },
{ 5566, 10, -3 },
{ 9028, 10, -3 },
{ 88687, 10, -4 },
{ 81256, 10, -4 },
{ 89836, 10, -4 },
{ 96989, 10, -4 },
{ 91917, 10, -4 },
{ 100457, 10, -4 },
{ 78701, 10, -4 },
{ 83576, 10, -4 }
},
y {
{ 28365, 10, -4 },
{ -779, 10, -4 },
{ -13593, 10, -4 },
{ -3938, 10, -4 },
{ 29477, 10, -4 },
{ -29025, 10, -4 },
{ -4165, 10, -4 },
{ 18539, 10, -4 },
{ -28119, 10, -4 },
{ 223, 10, -4 },
{ 5815, 10, -4 },
{ 888, 10, -3 },
{ 15428, 10, -4 },
{ 934, 10, -4 },
{ -12455, 10, -4 },
{ 7227, 10, -4 },
{ 16563, 10, -4 },
{ -9053, 10, -4 },
{ 5439, 10, -4 },
{ 24758, 10, -4 },
{ -785, 10, -3 },
{ 23208, 10, -4 },
{ 13483, 10, -4 },
{ 31003, 10, -4 },
{ -23579, 10, -4 },
{ -5616, 10, -4 },
{ -5109, 10, -4 },
{ 6893, 10, -4 },
{ 21628, 10, -4 },
{ 16266, 10, -4 },
{ -1588, 10, -4 },
{ -8988, 10, -4 },
{ -17595, 10, -4 },
{ -15922, 10, -4 },
{ -8297, 10, -4 },
{ -14982, 10, -4 },
{ 3052, 10, -3 },
{ -12234, 10, -4 },
{ -12234, 10, -4 },
{ -3466, 10, -4 },
{ 1249, 10, -3 },
{ 36873, 10, -4 },
{ 33988, 10, -4 },
{ -11728, 10, -4 },
{ -6657, 10, -4 },
{ 496, 10, -4 },
{ 3431, 10, -3 },
{ -3431, 10, -3 },
{ -24742, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
14,
16,
16,
17,
19,
20,
22
},
aid2 {
7,
13,
2,
18,
17,
19,
20,
23,
22,
23
}
}
}
}
}
},
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 { 565, 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 8
},
{
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 6
},
{
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 '00000371E07B38000000000000000000000016000000000000003C58
80000580160000B10000001E00140800000D2CE1980632CE835006008802244258008208002122
002088000E6C891E7622C4F19B9D702867C019D8F807F0D0F30EC0000142000A00008000028400
140000000000000000'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 "[4-(hydroxymethyl)-6,9-dimethoxy-11-methyl-14-oxa-1,11-dia
zatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl carbamate"
},
{
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 "carbamic acid
[4-(hydroxymethyl)-6,9-dimethoxy-11-methyl-14-oxa-1,11-diazatetracyclo[7.4.1.
02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl ester"
},
{
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 "[4-(hydroxymethyl)-6,9-dimethoxy-11-methyl-14-oxa-1,11-dia
zatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-
8-yl]methyl carbamate"
},
{
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 "[4-(hydroxymethyl)-6,9-dimethoxy-11-methyl-14-oxa-1,11-dia
zatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl carbamate"
},
{
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 "[4-(hydroxymethyl)-6,9-dimethoxy-11-methyl-14-oxa-1,11-dia
zatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl carbamate"
},
{
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 "carbamic acid
(6,9-dimethoxy-11-methyl-4-methylol-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.01
0,12]tetradeca-2(7),3,5-trien-8-yl)methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H23N3O6/c1-19-12-6-20-11-4-9(7-21)5-13(23-2)14
(11)10(8-25-16(18)22)17(24-3,26-20)15(12)19/h4-5,10,12,15,21H,6-8H2,1-3H3,(H2,
18,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OWGCPURJGBKXED-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -1, 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 "365.15868546"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H23N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2C1C3(C(C4=C(C=C(C=C4OC)CO)N(C2)O3)COC(=O)N)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2C1C3(C(C4=C(C=C(C=C4OC)CO)N(C2)O3)COC(=O)N)OC"
},
{
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 { 107, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "365.15868546"
}
},
count {
heavy-atom 26,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}