PC-Compounds ::= {
{
id {
id cid 67348892
},
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,
37,
38,
39,
40
},
element {
cl,
o,
o,
n,
n,
c,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
13,
13,
14,
14,
15,
15,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23
},
aid2 {
17,
11,
12,
6,
7,
11,
12,
22,
32,
8,
12,
24,
9,
14,
13,
25,
26,
10,
15,
11,
27,
28,
18,
19,
16,
29,
17,
30,
17,
31,
20,
33,
21,
34,
23,
35,
23,
36,
37,
38,
39,
40
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 8,
bottom 12,
below 24,
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,
32,
33,
34,
35,
36,
37,
38,
39,
40
},
conformers {
{
x {
{ 2, 10, 0 },
{ 71279, 10, -4 },
{ 71441, 10, -4 },
{ 55443, 10, -4 },
{ 75013, 10, -4 },
{ 5855, 10, -3 },
{ 45981, 10, -4 },
{ 51871, 10, -4 },
{ 45981, 10, -4 },
{ 55443, 10, -4 },
{ 61279, 10, -4 },
{ 68335, 10, -4 },
{ 54978, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 64763, 10, -4 },
{ 48299, 10, -4 },
{ 6787, 10, -3 },
{ 51406, 10, -4 },
{ 84798, 10, -4 },
{ 61191, 10, -4 },
{ 6269, 10, -3 },
{ 48046, 10, -4 },
{ 46402, 10, -4 },
{ 60817, 10, -4 },
{ 52933, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 73087, 10, -4 },
{ 68904, 10, -4 },
{ 42233, 10, -4 },
{ 73936, 10, -4 },
{ 47265, 10, -4 },
{ 8352, 10, -3 },
{ 90865, 10, -4 },
{ 86077, 10, -4 },
{ 63117, 10, -4 }
},
y {
{ 31756, 10, -4 },
{ 21756, 10, -4 },
{ -7364, 10, -4 },
{ 13708, 10, -4 },
{ 9584, 10, -4 },
{ 4203, 10, -4 },
{ 16756, 10, -4 },
{ -324, 10, -3 },
{ 26756, 10, -4 },
{ 29803, 10, -4 },
{ 21756, 10, -4 },
{ 2141, 10, -4 },
{ -12745, 10, -4 },
{ 11756, 10, -4 },
{ 31756, 10, -4 },
{ 16756, 10, -4 },
{ 26756, 10, -4 },
{ -14807, 10, -4 },
{ -20188, 10, -4 },
{ -24313, 10, -4 },
{ -29693, 10, -4 },
{ 7522, 10, -4 },
{ -31756, 10, -4 },
{ 8818, 10, -4 },
{ 1639, 10, -4 },
{ -616, 10, -3 },
{ 32895, 10, -4 },
{ 35472, 10, -4 },
{ 5556, 10, -4 },
{ 37956, 10, -4 },
{ 13656, 10, -4 },
{ 15477, 10, -4 },
{ -10193, 10, -4 },
{ -1891, 10, -3 },
{ -25591, 10, -4 },
{ -34308, 10, -4 },
{ 1455, 10, -4 },
{ 6243, 10, -4 },
{ 13588, 10, -4 },
{ -37649, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
7,
9,
13,
13,
14,
15,
16,
18,
19,
20,
21
},
aid2 {
8,
9,
14,
15,
18,
19,
16,
17,
17,
20,
21,
23,
23
}
}
}
}
}
},
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 { 45, 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 4
},
{
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 '00000371E07B30000400000000000000000000000001600000003060
00000000000058014000001E02100000000C2AC1982432C083C000008802255250008200002107
00088881886688086032C197B1942008609600C8C8071C88808E00004020000200000000804000
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-chloro-2-oxo-indolin-1-yl)-N-methyl-3-phenyl-propanam
ide"
},
{
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-oxo-3H-indol-1-yl)-N-methyl-3-phenylpropanam
ide"
},
{
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-oxo-3H-indol-1-yl)-N-methyl-3-
phenylpropanamide"
},
{
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-oxo-3H-indol-1-yl)-N-methyl-3-phenylpropanam
ide"
},
{
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-oxidanylidene-3H-indol-1-yl)-N-methyl-3-p
henyl-propanamide"
},
{
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-chloro-2-keto-indolin-1-yl)-N-methyl-3-phenyl-propion
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H17ClN2O2/c1-20-18(23)16(9-12-5-3-2-4-6-12)21-
15-8-7-14(19)10-13(15)11-17(21)22/h2-8,10,16H,9,11H2,1H3,(H,20,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DGQINBOBQKECHL-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 { 29, 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 "328.0978555"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H17ClN2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "328.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(=O)C(CC1=CC=CC=C1)N2C(=O)CC3=C2C=CC(=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(=O)C(CC1=CC=CC=C1)N2C(=O)CC3=C2C=CC(=C3)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 { 494, 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 "328.0978555"
}
},
count {
heavy-atom 23,
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
}
}
}