PC-Compounds ::= {
{
id {
id cid 23500708
},
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
},
element {
cl,
cl,
o,
n,
n,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
10,
10,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
17
},
aid2 {
16,
29,
9,
7,
12,
21,
9,
11,
22,
7,
8,
9,
10,
18,
19,
11,
14,
13,
20,
15,
13,
23,
24,
25,
16,
26,
17,
27,
17,
28
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 9,
below 10,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 0, 10, 0 },
{ 21324, 10, -4 },
{ 52648, 10, -4 },
{ 43707, 10, -4 },
{ 40047, 10, -4 },
{ 35047, 10, -4 },
{ 43707, 10, -4 },
{ 26957, 10, -4 },
{ 43137, 10, -4 },
{ 26387, 10, -4 },
{ 30047, 10, -4 },
{ 35047, 10, -4 },
{ 26387, 10, -4 },
{ 16803, 10, -4 },
{ 23197, 10, -4 },
{ 9773, 10, -4 },
{ 12992, 10, -4 },
{ 49813, 10, -4 },
{ 45828, 10, -4 },
{ 21017, 10, -4 },
{ 49077, 10, -4 },
{ 43691, 10, -4 },
{ 31062, 10, -4 },
{ 39032, 10, -4 },
{ 21017, 10, -4 },
{ 14955, 10, -4 },
{ 25181, 10, -4 },
{ 8861, 10, -4 },
{ 31324, 10, -4 }
},
y {
{ 33875, 10, -4 },
{ 7409, 10, -3 },
{ 27537, 10, -4 },
{ 9749, 10, -4 },
{ 40138, 10, -4 },
{ 2475, 10, -3 },
{ 1975, 10, -3 },
{ 30627, 10, -4 },
{ 30627, 10, -4 },
{ 1975, 10, -3 },
{ 40138, 10, -4 },
{ 4749, 10, -4 },
{ 9749, 10, -4 },
{ 28305, 10, -4 },
{ 47985, 10, -4 },
{ 35992, 10, -4 },
{ 45898, 10, -4 },
{ 18673, 10, -4 },
{ 25576, 10, -4 },
{ 22849, 10, -4 },
{ 6649, 10, -4 },
{ 45154, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 6649, 10, -4 },
{ 22386, 10, -4 },
{ 53859, 10, -4 },
{ 50522, 10, -4 },
{ 7409, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
8,
8,
11,
14,
15,
16
},
aid2 {
7,
11,
14,
15,
16,
17,
17
}
}
}
}
}
},
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 { 344, 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 2
},
{
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 0
},
{
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 '00000371C07320000600000000000000000000000001600000003040
00000000000058010000001E02100000000E0AC1982430C082C000008802255250008200002107
0008888108668808203AC1D791842008609400C8C8071C88C08F80004020000200000000804000
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 "5'-chlorospiro[2,6-dihydro-1H-pyridine-3,3'-indoline]-2
'-one;hydrochloride"
},
{
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 "5-chloro-2-spiro[1H-indole-3,3
'-2,6-dihydro-1H-pyridine]one;hydrochloride"
},
{
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 "5-chlorospiro[1H-indole-3,3'-2,6-dihydro-1H
-pyridine]-2-one;hydrochloride"
},
{
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 "5-chlorospiro[1H-indole-3,3
'-2,6-dihydro-1H-pyridine]-2-one;hydrochloride"
},
{
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 "5-chloranylspiro[1H-indole-3,3
'-2,6-dihydro-1H-pyridine]-2-one;hydrochloride"
},
{
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 "5'-chlorospiro[2,6-dihydro-1H-pyridine-3,3'-indoline]-2
'-one;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C12H11ClN2O.ClH/c13-8-2-3-10-9(6-8)12(11(16)15-10
)4-1-5-14-7-12;/h1-4,6,14H,5,7H2,(H,15,16);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MHZDOBMXKNQXPF-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "270.0326684"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H12Cl2N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "271.14"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C=CC2(CN1)C3=C(C=CC(=C3)Cl)NC2=O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C=CC2(CN1)C3=C(C=CC(=C3)Cl)NC2=O.Cl"
},
{
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 { 411, 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 "270.0326684"
}
},
count {
heavy-atom 17,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}