PC-Compounds ::= {
{
id {
id cid 66761820
},
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,
o,
n,
n,
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,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
11,
11,
12,
12,
12,
13,
13,
15,
15
},
aid2 {
16,
10,
14,
6,
7,
10,
14,
26,
27,
8,
11,
12,
14,
17,
9,
13,
10,
18,
19,
15,
23,
20,
21,
22,
16,
24,
16,
25
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 14,
bottom 12,
below 17,
parity counterclockwise,
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 },
{ 71279, 10, -4 },
{ 75013, 10, -4 },
{ 55443, 10, -4 },
{ 71441, 10, -4 },
{ 45981, 10, -4 },
{ 5855, 10, -3 },
{ 45981, 10, -4 },
{ 55443, 10, -4 },
{ 61279, 10, -4 },
{ 3732, 10, -3 },
{ 51871, 10, -4 },
{ 3732, 10, -3 },
{ 68335, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 52483, 10, -4 },
{ 60817, 10, -4 },
{ 52933, 10, -4 },
{ 47256, 10, -4 },
{ 4773, 10, -3 },
{ 56486, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 77508, 10, -4 },
{ 67301, 10, -4 }
},
y {
{ 21867, 10, -4 },
{ 11867, 10, -4 },
{ -304, 10, -4 },
{ 382, 10, -3 },
{ -17253, 10, -4 },
{ 6867, 10, -4 },
{ -5685, 10, -4 },
{ 16867, 10, -4 },
{ 19915, 10, -4 },
{ 11867, 10, -4 },
{ 1867, 10, -4 },
{ -13128, 10, -4 },
{ 21867, 10, -4 },
{ -7747, 10, -4 },
{ 6867, 10, -4 },
{ 16867, 10, -4 },
{ -4407, 10, -4 },
{ 23007, 10, -4 },
{ 25584, 10, -4 },
{ -8988, 10, -4 },
{ -17743, 10, -4 },
{ -17269, 10, -4 },
{ -4333, 10, -4 },
{ 28067, 10, -4 },
{ 3767, 10, -4 },
{ -18531, 10, -4 },
{ -21867, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
11,
13,
15
},
aid2 {
8,
11,
12,
13,
15,
16,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 321, 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 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 2
},
{
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 '00000371C07330000400000000000000000000000001600000003000
00000000000058010000001E02100000000C2AC1982432C0834000008802255250008200002107
00088801886688086032C197B1942008609600C8C8071C88808E00004020000200000000804000
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 "(2R)-2-(5-chloro-2-oxo-indolin-1-yl)propanamide"
},
{
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 "(2R)-2-(5-chloro-2-oxo-3H-indol-1-yl)propanamide"
},
{
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 "(2R)-2-(5-chloro-2-oxo-3H-indol-1-yl)propana
mide"
},
{
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 "(2R)-2-(5-chloro-2-oxo-3H-indol-1-yl)propanamide"
},
{
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 "(2R)-2-(5-chloranyl-2-oxidanylidene-3H-indol-1-yl)propanam
ide"
},
{
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 "(2R)-2-(5-chloro-2-keto-indolin-1-yl)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C11H11ClN2O2/c1-6(11(13)16)14-9-3-2-8(12)4-7(9)5-
10(14)15/h2-4,6H,5H2,1H3,(H2,13,16)/t6-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IPCGCGTVOJSBDM-ZCFIWIBFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 9, 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 "238.0509053"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H11ClN2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "238.67"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)N)N1C(=O)CC2=C1C=CC(=C2)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H](C(=O)N)N1C(=O)CC2=C1C=CC(=C2)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 { 634, 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 "238.0509053"
}
},
count {
heavy-atom 16,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}