PC-Compounds ::= {
{
id {
id cid 5329098
},
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,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18
},
aid2 {
11,
5,
10,
20,
9,
11,
22,
6,
8,
11,
7,
8,
9,
13,
12,
15,
19,
14,
12,
16,
21,
17,
23,
18,
24,
25,
26,
27,
28,
29,
30,
18,
31,
32
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 4,
ltop 6,
lbottom 11,
right 8,
rtop 19,
rbottom 5,
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
},
conformers {
{
x {
{ 62619, 10, -4 },
{ 67094, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 59674, 10, -4 },
{ 3732, 10, -3 },
{ 63758, 10, -4 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 75763, 10, -4 },
{ 52619, 10, -4 },
{ 73701, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 58772, 10, -4 },
{ 84892, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45749, 10, -4 },
{ 66436, 10, -4 },
{ 77858, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 64147, 10, -4 },
{ 55682, 10, -4 },
{ 53398, 10, -4 },
{ 8236, 10, -3 },
{ 90551, 10, -4 },
{ 87423, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -11736, 10, -4 },
{ 1175, 10, -4 },
{ -19783, 10, -4 },
{ -3688, 10, -4 },
{ 7879, 10, -4 },
{ -6736, 10, -4 },
{ 17007, 10, -4 },
{ 5817, 10, -4 },
{ -16736, 10, -4 },
{ 616, 10, -3 },
{ -11736, 10, -4 },
{ 15945, 10, -4 },
{ -1736, 10, -4 },
{ -21736, 10, -4 },
{ 25676, 10, -4 },
{ 2077, 10, -4 },
{ -6736, 10, -4 },
{ -16736, 10, -4 },
{ 10432, 10, -4 },
{ -499, 10, -3 },
{ 20545, 10, -4 },
{ -25676, 10, -4 },
{ 4464, 10, -4 },
{ -27936, 10, -4 },
{ 28767, 10, -4 },
{ 31051, 10, -4 },
{ 22586, 10, -4 },
{ -3583, 10, -4 },
{ -455, 10, -4 },
{ 7736, 10, -4 },
{ -3636, 10, -4 },
{ -19836, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
6,
6,
7,
9,
10,
13,
14,
17
},
aid2 {
5,
10,
7,
9,
13,
12,
14,
12,
17,
18,
18
}
}
}
}
}
},
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 { 377, 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 1
},
{
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 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 '00000371C0732000000000000000000000000000000162C000003000
0000000000005801C000001E00100000000C08819E0032C092C99000A803257254008280202102
200899213064D80820F2C09591842008609400C8C9871C88808E00000000000200000000000000
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 "(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylene]indolin-2-o
ne"
},
{
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 "(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol
-2-one"
},
{
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 "(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyli
dene]-1H-indol-2-one"
},
{
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 "(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol
-2-one"
},
{
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 "(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol
-2-one"
},
{
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 "(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylene]oxindole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(
11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WUWDLXZGHZSWQZ-WQLSENKSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 25, 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 "238.110613074"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H14N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "238.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C(N1)C=C2C3=CC=CC=C3NC2=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=C(N1)/C=C\2/C3=CC=CC=C3NC2=O)C"
},
{
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 { 449, 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 "238.110613074"
}
},
count {
heavy-atom 18,
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
}
}
}