PC-Compounds ::= {
{
id {
id cid 11958738
},
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,
52,
53,
54,
55
},
element {
cl,
s,
o,
o,
o,
o,
n,
n,
c,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
27,
28,
28,
28,
29,
30,
30,
30
},
aid2 {
55,
16,
23,
14,
19,
24,
28,
26,
30,
9,
14,
40,
15,
17,
19,
10,
11,
31,
12,
32,
33,
13,
34,
35,
13,
36,
37,
38,
39,
15,
16,
41,
18,
20,
21,
22,
42,
27,
24,
43,
25,
44,
23,
45,
46,
26,
26,
47,
29,
48,
49,
50,
54,
51,
52,
53
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 8,
top 14,
bottom 16,
below 41,
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 38417, 10, -4 },
{ 48101, 10, -4 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 57331, 10, -4 },
{ 3135, 10, -3 },
{ 65991, 10, -4 },
{ 67036, 10, -4 },
{ 75127, 10, -4 },
{ 76818, 10, -4 },
{ 81818, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 3192, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 3501, 10, -3 },
{ 4501, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 4001, 10, -3 },
{ 60791, 10, -4 },
{ 60836, 10, -4 },
{ 66388, 10, -4 },
{ 80142, 10, -4 },
{ 72027, 10, -4 },
{ 74902, 10, -4 },
{ 82482, 10, -4 },
{ 86834, 10, -4 },
{ 85966, 10, -4 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 26024, 10, -4 },
{ 1732, 10, -3 },
{ 4538, 10, -3 },
{ 31366, 10, -4 },
{ 48655, 10, -4 },
{ 4538, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 3691, 10, -3 },
{ 4538, 10, -3 },
{ 4311, 10, -3 },
{ 0, 10, 0 },
{ 48417, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 96247, 10, -4 },
{ 65369, 10, -4 },
{ 90369, 10, -4 },
{ 45369, 10, -4 },
{ 35369, 10, -4 },
{ 80369, 10, -4 },
{ 75369, 10, -4 },
{ 75369, 10, -4 },
{ 65424, 10, -4 },
{ 79437, 10, -4 },
{ 63345, 10, -4 },
{ 72005, 10, -4 },
{ 75369, 10, -4 },
{ 80369, 10, -4 },
{ 90369, 10, -4 },
{ 65369, 10, -4 },
{ 96247, 10, -4 },
{ 80369, 10, -4 },
{ 60369, 10, -4 },
{ 60369, 10, -4 },
{ 105758, 10, -4 },
{ 105758, 10, -4 },
{ 50369, 10, -4 },
{ 50369, 10, -4 },
{ 45369, 10, -4 },
{ 75369, 10, -4 },
{ 50369, 10, -4 },
{ 70369, 10, -4 },
{ 30369, 10, -4 },
{ 71993, 10, -4 },
{ 65424, 10, -4 },
{ 59258, 10, -4 },
{ 83081, 10, -4 },
{ 84806, 10, -4 },
{ 57448, 10, -4 },
{ 60823, 10, -4 },
{ 68361, 10, -4 },
{ 76613, 10, -4 },
{ 86569, 10, -4 },
{ 74169, 10, -4 },
{ 94331, 10, -4 },
{ 63469, 10, -4 },
{ 63469, 10, -4 },
{ 110774, 10, -4 },
{ 110774, 10, -4 },
{ 47269, 10, -4 },
{ 55739, 10, -4 },
{ 53469, 10, -4 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ 27269, 10, -4 },
{ 35739, 10, -4 },
{ 67269, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
15,
16,
17,
17,
18,
20,
21,
22,
24,
25
},
aid2 {
16,
23,
14,
18,
20,
21,
22,
24,
25,
23,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 628, 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 5
},
{
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 2
},
{
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 '00000371E07B38004400000000000000000000000001A20000003000
0000000000000001C000001E0410000000082CC5D006B2C783C00408CC1825525000830880212A
104888998EEC880D6632E4B5BB94302A66D619EAE807B858030000400002000040000080000400
008000000000000000'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 "N-[2-(cyclopentylamino)-2-oxo-1-(2-thienyl)ethyl]-N-(3,4-d
imethoxyphenyl)prop-2-ynamide;hydrochloride"
},
{
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 "N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4
-dimethoxyphenyl)-2-propynamide;hydrochloride"
},
{
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 "N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]
-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride"
},
{
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 "N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3,4
-dimethoxyphenyl)prop-2-ynamide;hydrochloride"
},
{
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 "N-[2-(cyclopentylamino)-2-oxidanylidene-1-thiophen-2-yl-et
hyl]-N-(3,4-dimethoxyphenyl)prop-2-ynamide;hydrochloride"
},
{
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 "N-[2-(cyclopentylamino)-2-keto-1-(2-thienyl)ethyl]-N-(3,4-
dimethoxyphenyl)propiolamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H24N2O4S.ClH/c1-4-20(25)24(16-11-12-17(27-2)18
(14-16)28-3)21(19-10-7-13-29-19)22(26)23-15-8-5-6-9-15;/h1,7,10-15,21H,5-6,8-9
H2,2-3H3,(H,23,26);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZJOVIVFCQIYYGP-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.1223562"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H25ClN2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "449.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCC3)C(=O)C#C)OC.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCC3)C(=O)C#C)OC.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 { 961, 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 "448.1223562"
}
},
count {
heavy-atom 30,
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 2,
tautomers -1
}
}
}