PC-Compounds ::= {
{
id {
id cid 23035
},
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
},
element {
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
10,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20
},
aid2 {
11,
31,
12,
32,
5,
9,
21,
6,
10,
22,
6,
11,
12,
9,
11,
13,
10,
12,
14,
15,
16,
17,
23,
18,
24,
19,
25,
20,
26,
19,
27,
20,
28,
29,
30
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 65348, 10, -4 },
{ 49889, 10, -4 },
{ 68455, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 77917, 10, -4 },
{ 3732, 10, -3 },
{ 77917, 10, -4 },
{ 3732, 10, -3 },
{ 68455, 10, -4 },
{ 46783, 10, -4 },
{ 86577, 10, -4 },
{ 2866, 10, -3 },
{ 86577, 10, -4 },
{ 2866, 10, -3 },
{ 95238, 10, -4 },
{ 2, 10, 0 },
{ 95238, 10, -4 },
{ 2, 10, 0 },
{ 66529, 10, -4 },
{ 48709, 10, -4 },
{ 86577, 10, -4 },
{ 2866, 10, -3 },
{ 86577, 10, -4 },
{ 2866, 10, -3 },
{ 100607, 10, -4 },
{ 14631, 10, -4 },
{ 100607, 10, -4 },
{ 14631, 10, -4 },
{ 69489, 10, -4 },
{ 45749, 10, -4 }
},
y {
{ 13439, 10, -4 },
{ 13439, 10, -4 },
{ -12161, 10, -4 },
{ -12161, 10, -4 },
{ -4113, 10, -4 },
{ -4113, 10, -4 },
{ 887, 10, -4 },
{ 887, 10, -4 },
{ -9113, 10, -4 },
{ -9113, 10, -4 },
{ 3934, 10, -4 },
{ 3934, 10, -4 },
{ 5887, 10, -4 },
{ 5887, 10, -4 },
{ -14113, 10, -4 },
{ -14113, 10, -4 },
{ 887, 10, -4 },
{ 887, 10, -4 },
{ -9113, 10, -4 },
{ -9113, 10, -4 },
{ -18054, 10, -4 },
{ -18054, 10, -4 },
{ 12087, 10, -4 },
{ 12087, 10, -4 },
{ -20313, 10, -4 },
{ -20313, 10, -4 },
{ 3987, 10, -4 },
{ 3987, 10, -4 },
{ -12213, 10, -4 },
{ -12213, 10, -4 },
{ 18054, 10, -4 },
{ 18054, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
10,
13,
14,
15,
16,
17,
18
},
aid2 {
5,
9,
6,
10,
11,
12,
9,
11,
13,
10,
12,
14,
15,
16,
17,
18,
19,
20,
19,
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 { 33, 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 "2021.10.14"
},
value ival 2
},
{
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 4
},
{
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 1
},
{
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 '00000371C07B3000000000000000000000000000000162C000003060
0000000000005801FE00001E00100800000C0C819E0030C6F2C99200A003246244048280202162
20089920356C980A66E2D2919394700866D019D8D807D0C0F00E00000000000200000000000000
040000000000000000'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 "2-(3-hydroxy-1H-indol-2-yl)-1H-indol-3-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 "2-(3-hydroxy-1H-indol-2-yl)-1H-indol-3-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 "2-(3-hydroxy-1H-indol-2-yl)-1H-indol-3-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 "2-(3-hydroxy-1H-indol-2-yl)-1H-indol-3-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 "2-(3-oxidanyl-1H-indol-2-yl)-1H-indol-3-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 "2-(3-hydroxy-1H-indol-2-yl)indoxyl"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C16H12N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(2
0)10-6-2-4-8-12(10)18-14/h1-8,17-20H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VIFKLIUAPGUEBV-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 { 32, 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 "264.089877630"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C16H12N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "264.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C(=C(N2)C3=C(C4=CC=CC=C4N3)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C(=C(N2)C3=C(C4=CC=CC=C4N3)O)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 { 72, 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 "264.089877630"
}
},
count {
heavy-atom 20,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}