PC-Compounds ::= {
{
id {
id cid 66761469
},
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,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
11,
11,
11,
12,
12,
13,
13,
15,
15,
15,
16,
16,
16,
17,
17,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
18,
10,
19,
20,
14,
7,
10,
11,
14,
15,
32,
8,
12,
9,
13,
10,
22,
23,
14,
24,
25,
17,
26,
18,
27,
16,
28,
29,
19,
30,
31,
18,
33,
34,
35,
21,
36,
37,
38,
39,
40
},
order {
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 71279, 10, -4 },
{ 97225, 10, -4 },
{ 75013, 10, -4 },
{ 55443, 10, -4 },
{ 71441, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 55443, 10, -4 },
{ 61279, 10, -4 },
{ 5855, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 68335, 10, -4 },
{ 81226, 10, -4 },
{ 84333, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 94118, 10, -4 },
{ 10701, 10, -3 },
{ 110116, 10, -4 },
{ 60817, 10, -4 },
{ 52933, 10, -4 },
{ 52411, 10, -4 },
{ 58344, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 87364, 10, -4 },
{ 81432, 10, -4 },
{ 78195, 10, -4 },
{ 84127, 10, -4 },
{ 67301, 10, -4 },
{ 23291, 10, -4 },
{ 100256, 10, -4 },
{ 94324, 10, -4 },
{ 113148, 10, -4 },
{ 107215, 10, -4 },
{ 104223, 10, -4 },
{ 112042, 10, -4 },
{ 11601, 10, -3 }
},
y {
{ 36911, 10, -4 },
{ 26911, 10, -4 },
{ -25344, 10, -4 },
{ 14739, 10, -4 },
{ 18864, 10, -4 },
{ -2209, 10, -4 },
{ 21911, 10, -4 },
{ 31911, 10, -4 },
{ 34958, 10, -4 },
{ 26911, 10, -4 },
{ 9359, 10, -4 },
{ 16911, 10, -4 },
{ 36911, 10, -4 },
{ 7296, 10, -4 },
{ -4271, 10, -4 },
{ -13776, 10, -4 },
{ 21911, 10, -4 },
{ 31911, 10, -4 },
{ -15838, 10, -4 },
{ -27406, 10, -4 },
{ -36911, 10, -4 },
{ 38051, 10, -4 },
{ 40627, 10, -4 },
{ 8485, 10, -4 },
{ 3162, 10, -4 },
{ 10711, 10, -4 },
{ 43111, 10, -4 },
{ -3398, 10, -4 },
{ 1926, 10, -4 },
{ -1465, 10, -3 },
{ -19973, 10, -4 },
{ -6824, 10, -4 },
{ 18811, 10, -4 },
{ -14965, 10, -4 },
{ -9642, 10, -4 },
{ -26532, 10, -4 },
{ -21209, 10, -4 },
{ -38837, 10, -4 },
{ -42804, 10, -4 },
{ -34985, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
12,
13,
17
},
aid2 {
8,
12,
13,
17,
18,
18
}
}
}
}
}
},
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 { 378, 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 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 '00000371E07330000400000000000000000000000001600000003000
00000000000058010000001E02100000000C0AE1982632C083C004008802255250008200002107
00088881886688086032C197B1962008629600C8C8071C88808E00004020000200000000804000
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-ethoxypropyl)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-ethoxypropyl)acetami
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-oxo-3H-indol-1-yl)-N-(3-ethoxy
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-ethoxypropyl)acetami
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-oxidanylidene-3H-indol-1-yl)-N-(3-ethoxyp
ropyl)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-ethoxypropyl)acetami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H19ClN2O3/c1-2-21-7-3-6-17-14(19)10-18-13-5-4-
12(16)8-11(13)9-15(18)20/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,17,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KEJUOQFROLNSMS-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 { 15, 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 "310.1084202"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H19ClN2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "310.77"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOCCCNC(=O)CN1C(=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 "CCOCCCNC(=O)CN1C(=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 { 586, 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 "310.1084202"
}
},
count {
heavy-atom 21,
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
}
}
}