PC-Compounds ::= {
{
id {
id cid 68280132
},
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
element {
cl,
o,
o,
n,
n,
n,
c,
c,
c,
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,
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,
9,
9,
9,
10,
10,
10,
12,
12,
12,
12,
13,
13,
14,
14,
16,
16,
17,
17,
18,
18,
19,
19,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27
},
aid2 {
20,
11,
15,
7,
10,
11,
13,
18,
21,
14,
15,
40,
8,
16,
9,
17,
11,
28,
29,
15,
30,
31,
13,
14,
32,
33,
34,
35,
36,
37,
19,
38,
20,
39,
22,
23,
20,
41,
42,
43,
44,
24,
25,
26,
45,
27,
46,
47,
48,
49,
27,
50,
51
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
conformers {
{
x {
{ 2, 10, 0 },
{ 71279, 10, -4 },
{ 75013, 10, -4 },
{ 55443, 10, -4 },
{ 97225, 10, -4 },
{ 71441, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 55443, 10, -4 },
{ 5855, 10, -3 },
{ 61279, 10, -4 },
{ 84333, 10, -4 },
{ 94118, 10, -4 },
{ 81226, 10, -4 },
{ 68335, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 10701, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 90546, 10, -4 },
{ 110116, 10, -4 },
{ 113688, 10, -4 },
{ 119901, 10, -4 },
{ 103438, 10, -4 },
{ 123473, 10, -4 },
{ 12658, 10, -3 },
{ 60817, 10, -4 },
{ 52933, 10, -4 },
{ 52411, 10, -4 },
{ 58344, 10, -4 },
{ 78195, 10, -4 },
{ 84127, 10, -4 },
{ 100256, 10, -4 },
{ 94324, 10, -4 },
{ 87364, 10, -4 },
{ 81432, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 67301, 10, -4 },
{ 23291, 10, -4 },
{ 85932, 10, -4 },
{ 86406, 10, -4 },
{ 95161, 10, -4 },
{ 111762, 10, -4 },
{ 121827, 10, -4 },
{ 98823, 10, -4 },
{ 99297, 10, -4 },
{ 108053, 10, -4 },
{ 127614, 10, -4 },
{ 132647, 10, -4 }
},
y {
{ 40633, 10, -4 },
{ 30633, 10, -4 },
{ 18461, 10, -4 },
{ 22585, 10, -4 },
{ -21622, 10, -4 },
{ 1513, 10, -4 },
{ 25633, 10, -4 },
{ 35633, 10, -4 },
{ 3868, 10, -3 },
{ 1308, 10, -3 },
{ 30633, 10, -4 },
{ -10055, 10, -4 },
{ -12117, 10, -4 },
{ -55, 10, -3 },
{ 11018, 10, -4 },
{ 20633, 10, -4 },
{ 40633, 10, -4 },
{ -23684, 10, -4 },
{ 25633, 10, -4 },
{ 35633, 10, -4 },
{ -29065, 10, -4 },
{ -3319, 10, -3 },
{ -16241, 10, -4 },
{ -35252, 10, -4 },
{ -40633, 10, -4 },
{ -18304, 10, -4 },
{ -27809, 10, -4 },
{ 41772, 10, -4 },
{ 44349, 10, -4 },
{ 12206, 10, -4 },
{ 6883, 10, -4 },
{ -10928, 10, -4 },
{ -16251, 10, -4 },
{ -11243, 10, -4 },
{ -592, 10, -3 },
{ 324, 10, -4 },
{ 5647, 10, -4 },
{ 14433, 10, -4 },
{ 46833, 10, -4 },
{ -3102, 10, -4 },
{ 22533, 10, -4 },
{ -24924, 10, -4 },
{ -3368, 10, -3 },
{ -33206, 10, -4 },
{ -10348, 10, -4 },
{ -41145, 10, -4 },
{ -36492, 10, -4 },
{ -45247, 10, -4 },
{ -44773, 10, -4 },
{ -13689, 10, -4 },
{ -29087, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
16,
17,
18,
18,
19,
22,
23,
24,
26
},
aid2 {
8,
16,
17,
19,
20,
22,
23,
20,
24,
26,
27,
27
}
}
}
}
}
},
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 { 53, 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 3
},
{
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 7
},
{
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
00000000000058014000001E02100000000C0AC1982432C083C000008802255250008200002107
00088881886688086032C1D7B1942008609600C8C8071C88808E00004020000200000000804000
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-[3-(N,2-dimethylanilino)
propyl]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-oxo-3H-indol-1-yl)-N-[3-(N,2-dimethylanilino
)propyl]acetamide"
},
{
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-[3-(N<
/I>,2-dimethylanilino)propyl]acetamide"
},
{
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-[3-(N,2-dimethylanilino
)propyl]acetamide"
},
{
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-[3-[methyl
-(2-methylphenyl)amino]propyl]ethanamide"
},
{
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-[3-(N,2-dimethylanilino
)propyl]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/C21H24ClN3O2/c1-15-6-3-4-7-18(15)24(2)11-5-10-23-
20(26)14-25-19-9-8-17(22)12-16(19)13-21(25)27/h3-4,6-9,12H,5,10-11,13-14H2,1-2
H3,(H,23,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QMHZSCOSYUMGLT-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 { 35, 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 "385.1557047"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24ClN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1N(C)CCCNC(=O)CN2C(=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 "CC1=CC=CC=C1N(C)CCCNC(=O)CN2C(=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 { 526, 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 "385.1557047"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}