PC-Compounds ::= {
{
id {
id cid 72378
},
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
},
element {
o,
o,
o,
o,
n,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
21,
21
},
aid2 {
9,
35,
14,
36,
19,
21,
20,
21,
6,
10,
13,
7,
8,
22,
9,
12,
23,
11,
16,
14,
24,
11,
25,
26,
27,
28,
15,
17,
15,
29,
30,
16,
31,
18,
32,
19,
33,
20,
34,
20,
37,
38
},
order {
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 7,
bottom 8,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 12,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 14,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 16,
bottom 9,
below 31,
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
},
conformers {
{
x {
{ 63002, 10, -4 },
{ 80819, 10, -4 },
{ 34519, 10, -4 },
{ 2, 10, 0 },
{ 45518, 10, -4 },
{ 54178, 10, -4 },
{ 54178, 10, -4 },
{ 63117, 10, -4 },
{ 63117, 10, -4 },
{ 49169, 10, -4 },
{ 59105, 10, -4 },
{ 45518, 10, -4 },
{ 36857, 10, -4 },
{ 72178, 10, -4 },
{ 36857, 10, -4 },
{ 72178, 10, -4 },
{ 45678, 10, -4 },
{ 27757, 10, -4 },
{ 36698, 10, -4 },
{ 27677, 10, -4 },
{ 2422, 10, -3 },
{ 61539, 10, -4 },
{ 54112, 10, -4 },
{ 68456, 10, -4 },
{ 49863, 10, -4 },
{ 43153, 10, -4 },
{ 65057, 10, -4 },
{ 58168, 10, -4 },
{ 34737, 10, -4 },
{ 30752, 10, -4 },
{ 77553, 10, -4 },
{ 77535, 10, -4 },
{ 51083, 10, -4 },
{ 22424, 10, -4 },
{ 68335, 10, -4 },
{ 862, 10, -2 },
{ 18324, 10, -4 },
{ 25507, 10, -4 }
},
y {
{ -11621, 10, -4 },
{ -1517, 10, -4 },
{ -2709, 10, -3 },
{ -18708, 10, -4 },
{ 18725, 10, -4 },
{ 13725, 10, -4 },
{ 3725, 10, -4 },
{ 19072, 10, -4 },
{ -1622, 10, -4 },
{ 27968, 10, -4 },
{ 28164, 10, -4 },
{ -1275, 10, -4 },
{ 13725, 10, -4 },
{ 3517, 10, -4 },
{ 3725, 10, -4 },
{ 13933, 10, -4 },
{ -1169, 10, -3 },
{ -1344, 10, -4 },
{ -16968, 10, -4 },
{ -1176, 10, -3 },
{ -28164, 10, -4 },
{ 9475, 10, -4 },
{ -4775, 10, -4 },
{ -4773, 10, -4 },
{ 34129, 10, -4 },
{ 29467, 10, -4 },
{ 29899, 10, -4 },
{ 34293, 10, -4 },
{ 19551, 10, -4 },
{ 12648, 10, -4 },
{ 6606, 10, -4 },
{ 17054, 10, -4 },
{ -14728, 10, -4 },
{ 1818, 10, -4 },
{ -14783, 10, -4 },
{ 1563, 10, -4 },
{ -30081, 10, -4 },
{ -34229, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
12,
12,
14,
15,
17,
18,
19
},
aid2 {
22,
23,
1,
15,
17,
2,
18,
19,
20,
20
}
}
}
}
}
},
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 { 481, 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 5
},
{
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 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 '00000371E07A38000000000000000000000000000001624000003C40
80000000000058B10000001E00000800000D3CE19807300E830006008002204200008208002020
000088000E8C881D362284B11BA4702A66C0118FB807B0F0FF0EA0000100001040004000020000
208000000000000000'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,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.0
4,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol"
},
{
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,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.0
4,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol"
},
{
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,17S,18S,19S)-5,7-dioxa-12-
azapentacyclo[10.6.1.02,10.04,8.015,19]nonade
ca-2,4(8),9,15-tetraene-17,18-diol"
},
{
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,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.0
4,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol"
},
{
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,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.0
4,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol"
},
{
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,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.0
4,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-1
2)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XGVJWXAYKUHDOO-DANNLKNASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "287.11575802"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H17NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "287.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2CC3=CC4=C(C=C3C5C2C1=CC(C5O)O)OCO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4"
},
{
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 { 622, 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 "287.11575802"
}
},
count {
heavy-atom 21,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}