PC-Compounds ::= {
{
id {
id cid 5329275
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
6,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
18,
18,
19,
19,
20,
21,
21
},
aid2 {
17,
20,
34,
22,
35,
8,
9,
25,
23,
7,
8,
10,
9,
11,
12,
24,
13,
26,
15,
27,
14,
28,
14,
29,
30,
17,
23,
17,
18,
19,
20,
31,
21,
32,
22,
22,
33
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
planar {
left 11,
ltop 7,
lbottom 27,
right 15,
rtop 23,
rbottom 17,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 56103, 10, -4 },
{ 95708, 10, -4 },
{ 101921, 10, -4 },
{ 46783, 10, -4 },
{ 73031, 10, -4 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 59674, 10, -4 },
{ 72566, 10, -4 },
{ 62781, 10, -4 },
{ 79244, 10, -4 },
{ 75673, 10, -4 },
{ 8903, 10, -3 },
{ 85458, 10, -4 },
{ 92136, 10, -4 },
{ 66353, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 45749, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 77318, 10, -4 },
{ 71532, 10, -4 },
{ 87384, 10, -4 },
{ 101775, 10, -4 },
{ 103847, 10, -4 }
},
y {
{ 21902, 10, -4 },
{ 3698, 10, -4 },
{ 22708, 10, -4 },
{ -22708, 10, -4 },
{ -9932, 10, -4 },
{ -9661, 10, -4 },
{ -6613, 10, -4 },
{ -19661, 10, -4 },
{ -14661, 10, -4 },
{ -4661, 10, -4 },
{ 2892, 10, -4 },
{ -24661, 10, -4 },
{ -9661, 10, -4 },
{ -19661, 10, -4 },
{ 4954, 10, -4 },
{ 16521, 10, -4 },
{ 14459, 10, -4 },
{ 9078, 10, -4 },
{ 26027, 10, -4 },
{ 11141, 10, -4 },
{ 28089, 10, -4 },
{ 20646, 10, -4 },
{ -2489, 10, -4 },
{ -14661, 10, -4 },
{ -28601, 10, -4 },
{ 1539, 10, -4 },
{ 7507, 10, -4 },
{ -30861, 10, -4 },
{ -6561, 10, -4 },
{ -22761, 10, -4 },
{ 3185, 10, -4 },
{ 30641, 10, -4 },
{ 33982, 10, -4 },
{ 4976, 10, -4 },
{ 28601, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
6,
7,
8,
10,
12,
13,
16,
16,
18,
19,
20,
21
},
aid2 {
8,
9,
7,
8,
10,
9,
12,
13,
14,
14,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
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 { 536, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 3
},
{
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 3
},
{
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 '00000371C07B30000000000000000000000000000001600000003060
0000000000005801F400001E00100800000C0CC19E043CC6F2C99200B807B4774400A280203522
2008D9A13EECD809A6F2C2959384710964D011C9D98F9ACCF0CEA0000100000240004000020000
048000000000000000'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 "(E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-eneni
trile"
},
{
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 "(E)-2-[(3,4-dihydroxyphenyl)-oxomethyl]-3-(1H-indol-3-yl)-
2-propenenitrile"
},
{
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 "(E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-y
l)prop-2-enenitrile"
},
{
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 "(E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-eneni
trile"
},
{
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 "(E)-2-[3,4-bis(oxidanyl)phenyl]carbonyl-3-(1H-indol-3-yl)p
rop-2-enenitrile"
},
{
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 "(E)-3-(1H-indol-3-yl)-2-protocatechuoyl-acrylonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H12N2O3/c19-9-12(18(23)11-5-6-16(21)17(22)8-11
)7-13-10-20-15-4-2-1-3-14(13)15/h1-8,10,20-22H/b12-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TTZDOBVWBQXGDC-KPKJPENVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "304.08479225"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H12N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "304.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)C=C(C#N)C(=O)C3=CC(=C(C=C3)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)/C=C(\C#N)/C(=O)C3=CC(=C(C=C3)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 "2021.05.07"
},
value fval { 971, 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 "304.08479225"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}