PC-Compounds ::= {
{
id {
id cid 15051741
},
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
},
element {
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20
},
aid2 {
6,
9,
9,
26,
15,
20,
19,
7,
8,
23,
10,
12,
8,
9,
21,
10,
22,
11,
24,
25,
13,
14,
13,
16,
15,
27,
28,
18,
17,
29,
18,
19,
30,
31,
32,
33,
34
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 8,
bottom 9,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 10,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 2,
bottom 7,
below 11,
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
},
conformers {
{
x {
{ 3989, 10, -3 },
{ 4208, 10, -3 },
{ 78894, 10, -4 },
{ 94449, 10, -4 },
{ 23467, 10, -4 },
{ 47256, 10, -4 },
{ 32458, 10, -4 },
{ 24167, 10, -4 },
{ 44668, 10, -4 },
{ 26924, 10, -4 },
{ 57385, 10, -4 },
{ 61573, 10, -4 },
{ 65156, 10, -4 },
{ 57908, 10, -4 },
{ 75418, 10, -4 },
{ 68002, 10, -4 },
{ 78303, 10, -4 },
{ 82035, 10, -4 },
{ 84566, 10, -4 },
{ 88752, 10, -4 },
{ 35621, 10, -4 },
{ 18062, 10, -4 },
{ 2, 10, 0 },
{ 26873, 10, -4 },
{ 20781, 10, -4 },
{ 46464, 10, -4 },
{ 52708, 10, -4 },
{ 63432, 10, -4 },
{ 65714, 10, -4 },
{ 88155, 10, -4 },
{ 82322, 10, -4 },
{ 87711, 10, -4 },
{ 94864, 10, -4 },
{ 89792, 10, -4 }
},
y {
{ 14626, 10, -4 },
{ -14518, 10, -4 },
{ -17677, 10, -4 },
{ 15738, 10, -4 },
{ -17904, 10, -4 },
{ 48, 10, -2 },
{ -13516, 10, -4 },
{ -7924, 10, -4 },
{ -4859, 10, -4 },
{ 1689, 10, -4 },
{ -12806, 10, -4 },
{ 2823, 10, -4 },
{ -6512, 10, -4 },
{ -22792, 10, -4 },
{ -83, 10, -2 },
{ 11019, 10, -4 },
{ 9468, 10, -4 },
{ -256, 10, -4 },
{ 17264, 10, -4 },
{ -19355, 10, -4 },
{ -18848, 10, -4 },
{ -6846, 10, -4 },
{ -23044, 10, -4 },
{ 7889, 10, -4 },
{ 2527, 10, -4 },
{ -18902, 10, -4 },
{ -26169, 10, -4 },
{ -25606, 10, -4 },
{ 16781, 10, -4 },
{ -1249, 10, -4 },
{ 23044, 10, -4 },
{ -25467, 10, -4 },
{ -20396, 10, -4 },
{ -13243, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
12,
12,
13,
15,
16,
17
},
aid2 {
5,
10,
2,
13,
16,
15,
18,
17,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 47, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371C07338000000000000000000000016000000000000003C58
80000580160000B10000001E00140800000C2CE1980632CE82D0060088022C52C0008208002522
002088810E6CC80E6632C4F59B94712866D019D8F987FED8F38E40000142000A00008000028400
140000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "9-hydroxy-6-methoxy-8-methylene-14-oxa-1,11-diazatetracycl
o[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "9-hydroxy-6-methoxy-8-methylene-14-oxa-1,11-diazatetracycl
o[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxaldehyde"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "9-hydroxy-6-methoxy-8-methylidene-14-oxa-1,11-diazatetracy
clo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbal
dehyde"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "9-hydroxy-6-methoxy-8-methylidene-14-oxa-1,11-diazatetracy
clo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "6-methoxy-8-methylidene-9-oxidanyl-14-oxa-1,11-diazatetrac
yclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "9-hydroxy-6-methoxy-8-methylene-14-oxa-1,11-diazatetracycl
o[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H14N2O4/c1-7-12-10(3-8(6-17)4-11(12)19-2)16-5-
9-13(15-9)14(7,18)20-16/h3-4,6,9,13,15,18H,1,5H2,2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QCFGBRIKVOIQOU-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "274.09535693"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H14N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "274.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC2=C1C(=C)C3(C4C(N4)CN2O3)O)C=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC2=C1C(=C)C3(C4C(N4)CN2O3)O)C=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 809, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "274.09535693"
}
},
count {
heavy-atom 20,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}