PC-Compounds ::= {
{
id {
id cid 6450546
},
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
},
element {
cl,
cl,
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,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
12,
16,
17,
34,
17,
19,
9,
11,
26,
19,
20,
31,
9,
10,
12,
13,
11,
14,
17,
15,
16,
27,
18,
28,
16,
29,
19,
30,
21,
22,
23,
32,
24,
33,
25,
35,
25,
36,
37
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 10,
lbottom 28,
right 18,
rtop 30,
rbottom 19,
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,
36,
37
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 76279, 10, -4 },
{ 76279, 10, -4 },
{ 64763, 10, -4 },
{ 55443, 10, -4 },
{ 81226, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 55443, 10, -4 },
{ 61279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 5855, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 71279, 10, -4 },
{ 68335, 10, -4 },
{ 71441, 10, -4 },
{ 84333, 10, -4 },
{ 94118, 10, -4 },
{ 77654, 10, -4 },
{ 97225, 10, -4 },
{ 80761, 10, -4 },
{ 90546, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 54409, 10, -4 },
{ 23291, 10, -4 },
{ 72475, 10, -4 },
{ 85367, 10, -4 },
{ 98259, 10, -4 },
{ 71588, 10, -4 },
{ 82479, 10, -4 },
{ 103291, 10, -4 },
{ 7662, 10, -3 },
{ 92472, 10, -4 }
},
y {
{ -2879, 10, -4 },
{ -32879, 10, -4 },
{ -31539, 10, -4 },
{ -14218, 10, -4 },
{ 13684, 10, -4 },
{ -30926, 10, -4 },
{ 8304, 10, -4 },
{ -17879, 10, -4 },
{ -27879, 10, -4 },
{ -14831, 10, -4 },
{ -22879, 10, -4 },
{ -12879, 10, -4 },
{ -32879, 10, -4 },
{ -5326, 10, -4 },
{ -17879, 10, -4 },
{ -27879, 10, -4 },
{ -22879, 10, -4 },
{ -3264, 10, -4 },
{ 6241, 10, -4 },
{ 17809, 10, -4 },
{ 19871, 10, -4 },
{ 25252, 10, -4 },
{ 29376, 10, -4 },
{ 34757, 10, -4 },
{ 36819, 10, -4 },
{ -36819, 10, -4 },
{ -39079, 10, -4 },
{ -711, 10, -4 },
{ -14779, 10, -4 },
{ -7879, 10, -4 },
{ 3689, 10, -4 },
{ 15256, 10, -4 },
{ 23973, 10, -4 },
{ -31539, 10, -4 },
{ 30655, 10, -4 },
{ 39372, 10, -4 },
{ 42712, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
8,
9,
10,
12,
13,
15,
20,
20,
21,
22,
23,
24
},
aid2 {
9,
11,
9,
10,
12,
13,
11,
15,
16,
16,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 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 "2021.10.14"
},
value ival 3
},
{
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 3
},
{
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 4
},
{
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 '00000371C07B30000600000000000000000000000001600000003060
0000000000005801F400001E02100800000C0A819E2030C8F2C99200A80325F25C048280202707
20089921B06ED80A2672C197B184710864D401D8D98798D9E19E84000000028300000800000005
060000000000000000'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 "3-[(E)-3-anilino-3-oxo-prop-1-enyl]-4,6-dichloro-1H-indole
-2-carboxylic acid"
},
{
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 "3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-
2-carboxylic acid"
},
{
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 "3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid"
},
{
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 "3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-
2-carboxylic acid"
},
{
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 "4,6-bis(chloranyl)-3-[(E)-3-oxidanylidene-3-phenylazanyl-p
rop-1-enyl]-1H-indole-2-carboxylic acid"
},
{
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 "3-[(E)-3-anilino-3-keto-prop-1-enyl]-4,6-dichloro-1H-indol
e-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22
-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WZBNEZWCNKUOSM-VOTSOKGWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 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 "374.0224976"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H12Cl2N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "375.2"
},
{
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=C(C=C1)NC(=O)C=CC2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=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=C(C=C1)NC(=O)/C=C/C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=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 { 822, 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 "374.0224976"
}
},
count {
heavy-atom 25,
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
}
}
}