PC-Compounds ::= {
{
id {
id cid 5703498
},
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,
38,
39,
40,
41,
42
},
element {
f,
o,
o,
o,
n,
n,
c,
c,
c,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
13,
13,
14,
14,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
24,
24,
25,
25,
27,
27,
27
},
aid2 {
26,
15,
22,
27,
22,
7,
11,
13,
12,
15,
31,
10,
14,
9,
10,
15,
12,
17,
28,
16,
22,
18,
19,
20,
16,
29,
30,
21,
32,
23,
33,
24,
34,
25,
35,
23,
36,
37,
26,
38,
26,
39,
40,
41,
42
},
order {
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop 9,
lbottom 15,
right 10,
rtop 28,
rbottom 7,
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,
38,
39,
40,
41,
42
},
conformers {
{
x {
{ 43818, 10, -4 },
{ 62619, 10, -4 },
{ 90183, 10, -4 },
{ 77331, 10, -4 },
{ 63758, 10, -4 },
{ 46783, 10, -4 },
{ 59674, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 73701, 10, -4 },
{ 3732, 10, -3 },
{ 58772, 10, -4 },
{ 67094, 10, -4 },
{ 52619, 10, -4 },
{ 75763, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 63788, 10, -4 },
{ 48773, 10, -4 },
{ 2, 10, 0 },
{ 80405, 10, -4 },
{ 2, 10, 0 },
{ 58802, 10, -4 },
{ 43788, 10, -4 },
{ 48802, 10, -4 },
{ 96887, 10, -4 },
{ 45749, 10, -4 },
{ 66436, 10, -4 },
{ 81423, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 69988, 10, -4 },
{ 45663, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 61912, 10, -4 },
{ 37588, 10, -4 },
{ 101487, 10, -4 },
{ 101044, 10, -4 },
{ 92287, 10, -4 }
},
y {
{ 3868, 10, -3 },
{ -24739, 10, -4 },
{ 8265, 10, -4 },
{ 19877, 10, -4 },
{ 4004, 10, -4 },
{ -32786, 10, -4 },
{ -5124, 10, -4 },
{ -16692, 10, -4 },
{ -19739, 10, -4 },
{ -7187, 10, -4 },
{ 2942, 10, -4 },
{ -29739, 10, -4 },
{ 12673, 10, -4 },
{ -11828, 10, -4 },
{ -24739, 10, -4 },
{ -6844, 10, -4 },
{ -14739, 10, -4 },
{ -34739, 10, -4 },
{ 21324, 10, -4 },
{ 1269, 10, -3 },
{ -19739, 10, -4 },
{ 10361, 10, -4 },
{ -29739, 10, -4 },
{ 29993, 10, -4 },
{ 21359, 10, -4 },
{ 30011, 10, -4 },
{ 15685, 10, -4 },
{ -2572, 10, -4 },
{ -17993, 10, -4 },
{ -9375, 10, -4 },
{ -3868, 10, -3 },
{ -8539, 10, -4 },
{ -40939, 10, -4 },
{ 21314, 10, -4 },
{ 7326, 10, -4 },
{ -16639, 10, -4 },
{ -32839, 10, -4 },
{ 35357, 10, -4 },
{ 2137, 10, -3 },
{ 11529, 10, -4 },
{ 20286, 10, -4 },
{ 19842, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
9,
9,
11,
12,
13,
13,
14,
17,
18,
19,
20,
21,
24,
25
},
aid2 {
7,
11,
14,
12,
17,
16,
18,
19,
20,
16,
21,
23,
24,
25,
23,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 615, 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 1
},
{
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 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 "2021.05.07"
},
value binary '00000371C07B3100000000000000000000000000000162C000003060
0000000000005801D000001F00100000000C08819E0A32C893CC1400A80325F25C048280202702
20089821B06CD80A26F2C0B5B985310864D401D8E9879CD9839E00000000000200000000000000
040000000000000000'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 "methyl
1-(4-fluorophenyl)-5-[(Z)-(2-oxoindolin-3-ylidene)methyl]pyrrole-2-carboxylate"
},
{
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 "1-(4-fluorophenyl)-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl
]-2-pyrrolecarboxylic acid methyl ester"
},
{
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 "methyl
1-(4-fluorophenyl)-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]pyrr
ole-2-carboxylate"
},
{
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 "methyl
1-(4-fluorophenyl)-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]pyrrole-2-carboxyl
ate"
},
{
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 "methyl
1-(4-fluorophenyl)-5-[(Z)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]pyrrole-
2-carboxylate"
},
{
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 "1-(4-fluorophenyl)-5-[(Z)-(2-ketoindolin-3-ylidene)methyl]
pyrrole-2-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H15FN2O3/c1-27-21(26)19-11-10-15(24(19)14-8-6-
13(22)7-9-14)12-17-16-4-2-3-5-18(16)23-20(17)25/h2-12H,1H3,(H,23,25)/b17-12-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VPUIKXANGXGQEK-ATVHPVEESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "362.10667051"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H15FN2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "362.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C1=CC=C(N1C2=CC=C(C=C2)F)C=C3C4=CC=CC=C4NC3=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC(=O)C1=CC=C(N1C2=CC=C(C=C2)F)/C=C\3/C4=CC=CC=C4NC3=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 { 603, 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 "362.10667051"
}
},
count {
heavy-atom 27,
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
}
}
}