PC-Compounds ::= {
{
id {
id cid 49768418
},
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
},
element {
o,
n,
n,
n,
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,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21
},
aid2 {
13,
14,
7,
8,
26,
10,
13,
30,
13,
16,
6,
7,
22,
23,
8,
9,
24,
25,
11,
10,
27,
12,
12,
28,
29,
15,
16,
17,
18,
31,
19,
32,
20,
33,
21,
34,
21,
35,
36
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
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,
33,
34,
35,
36
},
conformers {
{
x {
{ 56527, 10, -4 },
{ 109766, 10, -4 },
{ 74323, 10, -4 },
{ 64617, 10, -4 },
{ 109766, 10, -4 },
{ 100303, 10, -4 },
{ 115602, 10, -4 },
{ 100303, 10, -4 },
{ 91643, 10, -4 },
{ 82983, 10, -4 },
{ 91643, 10, -4 },
{ 82983, 10, -4 },
{ 65662, 10, -4 },
{ 49836, 10, -4 },
{ 3989, 10, -3 },
{ 54836, 10, -4 },
{ 35823, 10, -4 },
{ 34013, 10, -4 },
{ 25878, 10, -4 },
{ 24067, 10, -4 },
{ 2, 10, 0 },
{ 115139, 10, -4 },
{ 107255, 10, -4 },
{ 12021, 10, -3 },
{ 12021, 10, -3 },
{ 111692, 10, -4 },
{ 91643, 10, -4 },
{ 91643, 10, -4 },
{ 77614, 10, -4 },
{ 74323, 10, -4 },
{ 52314, 10, -4 },
{ 39467, 10, -4 },
{ 36534, 10, -4 },
{ 23356, 10, -4 },
{ 20423, 10, -4 },
{ 13834, 10, -4 }
},
y {
{ 7938, 10, -4 },
{ -9177, 10, -4 },
{ 887, 10, -3 },
{ -6075, 10, -4 },
{ 6918, 10, -4 },
{ 387, 10, -3 },
{ -113, 10, -3 },
{ -613, 10, -3 },
{ 887, 10, -3 },
{ 387, 10, -3 },
{ -1113, 10, -3 },
{ -613, 10, -3 },
{ 387, 10, -3 },
{ 506, 10, -4 },
{ 1551, 10, -4 },
{ -8154, 10, -4 },
{ 10687, 10, -4 },
{ -6539, 10, -4 },
{ 11732, 10, -4 },
{ -5493, 10, -4 },
{ 3642, 10, -4 },
{ 1001, 10, -3 },
{ 12587, 10, -4 },
{ -5277, 10, -4 },
{ 3018, 10, -4 },
{ -1507, 10, -3 },
{ 1507, 10, -3 },
{ -1733, 10, -3 },
{ -923, 10, -3 },
{ 1507, 10, -3 },
{ -13818, 10, -4 },
{ 15703, 10, -4 },
{ -12203, 10, -4 },
{ 17396, 10, -4 },
{ -10509, 10, -4 },
{ 429, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
6,
6,
8,
9,
10,
11,
14,
15,
15,
17,
18,
19,
20
},
aid2 {
13,
14,
13,
16,
8,
9,
11,
10,
12,
12,
16,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 345, 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 2
},
{
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 '00000371C07B2000000000000000000000000000000162C000003060
0000000000005801D000001E00100000000C0CC19A043DD492C81440A802B47774048288293F42
2009D881AB6CC98E2632C0BDB98D31086CD603D8E9A798C8A08E00008040000200000001008000
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 "N-indolin-5-yl-5-phenyl-oxazol-2-amine"
},
{
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 "N-(2,3-dihydro-1H-indol-5-yl)-5-phenyl-2-oxazolamine"
},
{
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 "N-(2,3-dihydro-1H-indol-5-yl)-5-phenyl-1,3-o
xazol-2-amine"
},
{
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 "N-(2,3-dihydro-1H-indol-5-yl)-5-phenyl-1,3-oxazol-2-amine"
},
{
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 "N-(2,3-dihydro-1H-indol-5-yl)-5-phenyl-1,3-oxazol-2-amine"
},
{
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 "indolin-5-yl-(5-phenyloxazol-2-yl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H15N3O/c1-2-4-12(5-3-1)16-11-19-17(21-16)20-14
-6-7-15-13(10-14)8-9-18-15/h1-7,10-11,18H,8-9H2,(H,19,20)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WVMBDQHNQKECHI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "277.121512110"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H15N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "277.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CNC2=C1C=C(C=C2)NC3=NC=C(O3)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CNC2=C1C=C(C=C2)NC3=NC=C(O3)C4=CC=CC=C4"
},
{
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 { 501, 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 "277.121512110"
}
},
count {
heavy-atom 21,
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
}
}
}