PC-Compounds ::= {
{
id {
id cid 54594426
},
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
},
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
12,
12,
13,
14,
15,
15,
15,
16,
16,
16
},
aid2 {
13,
11,
6,
9,
22,
11,
15,
16,
6,
7,
8,
17,
18,
19,
9,
10,
11,
20,
21,
12,
13,
23,
14,
24,
14,
25,
26,
27,
28,
29,
30,
31
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 8,
below 17,
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,
30,
31
},
conformers {
{
x {
{ 2, 10, 0 },
{ 75013, 10, -4 },
{ 55443, 10, -4 },
{ 71441, 10, -4 },
{ 55443, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 5855, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 68335, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 81226, 10, -4 },
{ 64763, 10, -4 },
{ 51068, 10, -4 },
{ 65888, 10, -4 },
{ 65888, 10, -4 },
{ 58344, 10, -4 },
{ 52411, 10, -4 },
{ 57369, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 82505, 10, -4 },
{ 87293, 10, -4 },
{ 79948, 10, -4 },
{ 69378, 10, -4 },
{ 60622, 10, -4 },
{ 60148, 10, -4 }
},
y {
{ -1311, 10, -4 },
{ 861, 10, -4 },
{ -19358, 10, -4 },
{ 17809, 10, -4 },
{ -3264, 10, -4 },
{ -11311, 10, -4 },
{ -6311, 10, -4 },
{ 6241, 10, -4 },
{ -16311, 10, -4 },
{ -1311, 10, -4 },
{ 8304, 10, -4 },
{ -21311, 10, -4 },
{ -6311, 10, -4 },
{ -16311, 10, -4 },
{ 19871, 10, -4 },
{ 25252, 10, -4 },
{ 113, 10, -3 },
{ -15458, 10, -4 },
{ -7164, 10, -4 },
{ 12438, 10, -4 },
{ 7115, 10, -4 },
{ -25252, 10, -4 },
{ 4889, 10, -4 },
{ -27511, 10, -4 },
{ -19411, 10, -4 },
{ 13804, 10, -4 },
{ 2115, 10, -3 },
{ 25938, 10, -4 },
{ 29392, 10, -4 },
{ 29866, 10, -4 },
{ 21111, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
7,
7,
9,
10,
12,
13
},
aid2 {
8,
9,
10,
12,
13,
14,
14
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 27, 10, 1 }
},
{
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 '00000371C07320000400000000000000000000000001600000003000
00000000000058010000001E02100000000D0AC1982432C083C000008802255250008200002107
00088881086688082032C19391842008609200C8C8071C89C09E80004020000200000000804000
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 "2-(5-chloroindolin-3-yl)-N,N-dimethyl-acetamide"
},
{
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 "2-(5-chloro-2,3-dihydro-1H-indol-3-yl)-N,N-dimethylacetami
de"
},
{
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 "2-(5-chloro-2,3-dihydro-1H-indol-3-yl)-N,
N-dimethylacetamide"
},
{
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 "2-(5-chloro-2,3-dihydro-1H-indol-3-yl)-N,N-dimethylacetami
de"
},
{
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 "2-(5-chloranyl-2,3-dihydro-1H-indol-3-yl)-N,N-dimethyl-eth
anamide"
},
{
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 "2-(5-chloroindolin-3-yl)-N,N-dimethyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C12H15ClN2O/c1-15(2)12(16)5-8-7-14-11-4-3-9(13)6-
10(8)11/h3-4,6,8,14H,5,7H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PTXOWJMPCITEGY-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 { 18, 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 "238.0872908"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H15ClN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "238.71"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)CC1CNC2=C1C=C(C=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 "CN(C)C(=O)CC1CNC2=C1C=C(C=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 { 323, 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 "238.0872908"
}
},
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
}
}
}