PC-Compounds ::= {
{
id {
id cid 442340
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
14,
20,
16,
20,
18,
39,
5,
10,
17,
6,
7,
23,
8,
9,
12,
24,
25,
11,
15,
13,
14,
11,
26,
27,
28,
29,
13,
19,
18,
16,
16,
30,
31,
32,
33,
21,
22,
34,
35,
36,
22,
37,
38
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 4,
top 6,
bottom 7,
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
},
conformers {
{
x {
{ 73092, 10, -4 },
{ 73092, 10, -4 },
{ 73211, 10, -4 },
{ 28816, 10, -4 },
{ 37209, 10, -4 },
{ 46309, 10, -4 },
{ 37129, 10, -4 },
{ 46309, 10, -4 },
{ 54969, 10, -4 },
{ 29072, 10, -4 },
{ 37727, 10, -4 },
{ 46149, 10, -4 },
{ 5513, 10, -3 },
{ 63629, 10, -4 },
{ 54969, 10, -4 },
{ 63629, 10, -4 },
{ 2, 10, 0 },
{ 64649, 10, -4 },
{ 46066, 10, -4 },
{ 78928, 10, -4 },
{ 64816, 10, -4 },
{ 55462, 10, -4 },
{ 29752, 10, -4 },
{ 31028, 10, -4 },
{ 34993, 10, -4 },
{ 27054, 10, -4 },
{ 22944, 10, -4 },
{ 41737, 10, -4 },
{ 33786, 10, -4 },
{ 54969, 10, -4 },
{ 17073, 10, -4 },
{ 14534, 10, -4 },
{ 22927, 10, -4 },
{ 40684, 10, -4 },
{ 83536, 10, -4 },
{ 83536, 10, -4 },
{ 70221, 10, -4 },
{ 55486, 10, -4 },
{ 78639, 10, -4 }
},
y {
{ 7936, 10, -4 },
{ 24031, 10, -4 },
{ -4472, 10, -4 },
{ 11197, 10, -4 },
{ 5915, 10, -4 },
{ 10984, 10, -4 },
{ -4501, 10, -4 },
{ 20984, 10, -4 },
{ 5984, 10, -4 },
{ 21111, 10, -4 },
{ 25953, 10, -4 },
{ -9709, 10, -4 },
{ -4431, 10, -4 },
{ 10984, 10, -4 },
{ 25984, 10, -4 },
{ 20984, 10, -4 },
{ 6477, 10, -4 },
{ -9638, 10, -4 },
{ -20559, 10, -4 },
{ 15984, 10, -4 },
{ -20486, 10, -4 },
{ -25984, 10, -4 },
{ 1835, 10, -4 },
{ -3393, 10, -4 },
{ -10321, 10, -4 },
{ 26974, 10, -4 },
{ 20168, 10, -4 },
{ 30681, 10, -4 },
{ 3074, 10, -3 },
{ 32184, 10, -4 },
{ 11943, 10, -4 },
{ 355, 10, -3 },
{ 1011, 10, -4 },
{ -23638, 10, -4 },
{ 11836, 10, -4 },
{ 20131, 10, -4 },
{ -23524, 10, -4 },
{ -32184, 10, -4 },
{ -7468, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
6,
8,
9,
12,
12,
13,
14,
15,
18,
19,
21
},
aid2 {
23,
8,
9,
15,
14,
13,
19,
18,
16,
16,
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 { 444, 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 4
},
{
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 '00000371E07A30000000000000000000000000000001200000003C60
C1000000000048F14000001E00000800000C2CC19807320E830006008002204200008208002020
000888000E8C881D262286B11BA4702A64C0118EB807F0F0FF0EA000030000184000D000068000
348000000000000000'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 "(12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,
20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-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 "(12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,
20.014,19]eicosa-1(20),2(6),7,14(19),15,17-hexaen-18-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 "(12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0
2,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15
,17-hexaen-18-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 "(12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,
20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-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 "(12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,
20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-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 "(12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,
20.014,19]eicosa-1(20),2(6),7,14(19),15,17-hexaen-18-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/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(1
1)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/t12-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IKMXUUHNYQWZBC-GFCCVEGCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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 "295.12084340"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H17NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "295.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=CC=C5)O)OCO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC=C5)O)OCO3"
},
{
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 { 419, 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 "295.12084340"
}
},
count {
heavy-atom 22,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}