PC-Compounds ::= {
{
id {
id cid 3216691
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
26,
27,
27,
27,
28,
29,
29,
29
},
aid2 {
15,
22,
13,
19,
27,
18,
25,
29,
8,
13,
39,
14,
16,
18,
9,
10,
30,
11,
31,
32,
12,
33,
34,
12,
35,
36,
37,
38,
14,
15,
40,
17,
19,
20,
21,
41,
26,
23,
24,
42,
22,
43,
44,
25,
45,
25,
46,
28,
47,
48,
49,
53,
50,
51,
52
},
order {
single,
single,
double,
single,
single,
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,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 7,
top 13,
bottom 15,
below 40,
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
},
conformers {
{
x {
{ 62731, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 81667, 10, -4 },
{ 89757, 10, -4 },
{ 91448, 10, -4 },
{ 96448, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 46551, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 80946, 10, -4 },
{ 75467, 10, -4 },
{ 81019, 10, -4 },
{ 94773, 10, -4 },
{ 86657, 10, -4 },
{ 89533, 10, -4 },
{ 97112, 10, -4 },
{ 101464, 10, -4 },
{ 100597, 10, -4 },
{ 71962, 10, -4 },
{ 49272, 10, -4 },
{ 40654, 10, -4 },
{ 6001, 10, -3 },
{ 45997, 10, -4 },
{ 63285, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ 27778, 10, -4 },
{ -31, 10, -2 },
{ -31, 10, -2 },
{ 69, 10, -2 },
{ -331, 10, -2 },
{ 119, 10, -2 },
{ 69, 10, -2 },
{ 69, 10, -2 },
{ -3045, 10, -4 },
{ 10967, 10, -4 },
{ -5124, 10, -4 },
{ 3536, 10, -4 },
{ 69, 10, -2 },
{ 119, 10, -2 },
{ 219, 10, -2 },
{ -31, 10, -2 },
{ 27778, 10, -4 },
{ 119, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ 37288, 10, -4 },
{ 37288, 10, -4 },
{ -181, 10, -2 },
{ -181, 10, -2 },
{ -231, 10, -2 },
{ 219, 10, -2 },
{ -81, 10, -2 },
{ 319, 10, -2 },
{ -381, 10, -2 },
{ 13092, 10, -4 },
{ -3045, 10, -4 },
{ -9211, 10, -4 },
{ 14612, 10, -4 },
{ 16337, 10, -4 },
{ -11021, 10, -4 },
{ -7646, 10, -4 },
{ -108, 10, -4 },
{ 8143, 10, -4 },
{ 181, 10, -2 },
{ 15, 10, -1 },
{ 25862, 10, -4 },
{ -5, 10, -1 },
{ 42304, 10, -4 },
{ 42304, 10, -4 },
{ -212, 10, -2 },
{ -212, 10, -2 },
{ -2731, 10, -4 },
{ -112, 10, -2 },
{ -13469, 10, -4 },
{ -43469, 10, -4 },
{ -412, 10, -2 },
{ -32731, 10, -4 },
{ 381, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
14,
15,
16,
16,
17,
19,
20,
21,
23,
24
},
aid2 {
15,
22,
13,
17,
19,
20,
21,
23,
24,
22,
25,
25
}
}
}
}
}
},
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 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 '00000371E07B38004000000000000000000000000001A20000003000
0000000000000001C000001E0410000000082CC5D006B2C783C00408CC1825525000830880212A
104888998F6C880E6732E4B5BB95302865D615F8E807B8680C0000400008000010000080001000
002000000000000000'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-(2,4-d
imethoxyphenyl)prop-2-ynamide"
},
{
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-(2,4
-dimethoxyphenyl)-2-propynamide"
},
{
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-(2,4-dimethoxyphenyl)prop-2-ynamide"
},
{
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-(2,4
-dimethoxyphenyl)prop-2-ynamide"
},
{
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-(2,4-dimethoxyphenyl)prop-2-ynamide"
},
{
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-(2,4-
dimethoxyphenyl)propiolamide"
},
{
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/c1-4-20(25)24(17-12-11-16(27-2)14-18(
17)28-3)21(19-10-7-13-29-19)22(26)23-15-8-5-6-9-15/h1,7,10-15,21H,5-6,8-9H2,2-
3H3,(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 "IIZSMPAYISCGST-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 { 37, 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 "412.14567842"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H24N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "412.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCC3)C(=O)C#C)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCC3)C(=O)C#C)OC"
},
{
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 "412.14567842"
}
},
count {
heavy-atom 29,
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
}
}
}