PC-Compounds ::= {
{
id {
id cid 10130882
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
9,
9,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
16
},
aid2 {
15,
8,
6,
11,
20,
8,
10,
21,
6,
7,
8,
9,
17,
18,
10,
13,
12,
19,
14,
12,
22,
23,
24,
15,
25,
16,
26,
16,
27
},
order {
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 5,
above 6,
top 7,
bottom 8,
below 9,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 72648, 10, -4 },
{ 63707, 10, -4 },
{ 60047, 10, -4 },
{ 55047, 10, -4 },
{ 63707, 10, -4 },
{ 46957, 10, -4 },
{ 63137, 10, -4 },
{ 46387, 10, -4 },
{ 50047, 10, -4 },
{ 55047, 10, -4 },
{ 46387, 10, -4 },
{ 36803, 10, -4 },
{ 43197, 10, -4 },
{ 29773, 10, -4 },
{ 32992, 10, -4 },
{ 69813, 10, -4 },
{ 65828, 10, -4 },
{ 41017, 10, -4 },
{ 69077, 10, -4 },
{ 63691, 10, -4 },
{ 51062, 10, -4 },
{ 59032, 10, -4 },
{ 41017, 10, -4 },
{ 34955, 10, -4 },
{ 45181, 10, -4 },
{ 28861, 10, -4 }
},
y {
{ 7508, 10, -4 },
{ 117, 10, -3 },
{ -16618, 10, -4 },
{ 13771, 10, -4 },
{ -1618, 10, -4 },
{ -6618, 10, -4 },
{ 426, 10, -3 },
{ 426, 10, -3 },
{ -6618, 10, -4 },
{ 13771, 10, -4 },
{ -21618, 10, -4 },
{ -16618, 10, -4 },
{ 1937, 10, -4 },
{ 21618, 10, -4 },
{ 9624, 10, -4 },
{ 19531, 10, -4 },
{ -7695, 10, -4 },
{ -792, 10, -4 },
{ -3518, 10, -4 },
{ -19718, 10, -4 },
{ 18786, 10, -4 },
{ -26367, 10, -4 },
{ -26367, 10, -4 },
{ -19718, 10, -4 },
{ -3981, 10, -4 },
{ 27492, 10, -4 },
{ 24154, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
7,
7,
10,
13,
14,
15
},
aid2 {
6,
10,
13,
14,
15,
16,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 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 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 '00000371C07320000400000000000000000000000001600000003040
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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/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)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QEUGNJMJQWOZQJ-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 { 12, 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 "234.0559907"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H11ClN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "234.68"
},
{
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"
},
{
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"
},
{
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 "234.0559907"
}
},
count {
heavy-atom 16,
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 1,
tautomers -1
}
}
}