PC-Compounds ::= {
{
id {
id cid 8070172
},
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
},
element {
s,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
20,
22,
22,
22,
23,
24,
24,
25,
25,
26
},
aid2 {
13,
18,
10,
14,
19,
20,
23,
26,
21,
18,
20,
37,
19,
38,
39,
21,
22,
40,
11,
15,
16,
12,
27,
28,
13,
17,
14,
29,
30,
31,
32,
33,
34,
35,
36,
18,
19,
21,
23,
41,
42,
24,
25,
43,
26,
44,
45
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 56783, 10, -4 },
{ 3, 10, 0 },
{ 69674, 10, -4 },
{ 72619, 10, -4 },
{ 117564, 10, -4 },
{ 92619, 10, -4 },
{ 72619, 10, -4 },
{ 53211, 10, -4 },
{ 92619, 10, -4 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 56783, 10, -4 },
{ 62619, 10, -4 },
{ 59889, 10, -4 },
{ 77619, 10, -4 },
{ 87619, 10, -4 },
{ 102619, 10, -4 },
{ 107619, 10, -4 },
{ 103551, 10, -4 },
{ 110983, 10, -4 },
{ 119643, 10, -4 },
{ 42646, 10, -4 },
{ 34675, 10, -4 },
{ 34675, 10, -4 },
{ 42646, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 30369, 10, -4 },
{ 219, 10, -2 },
{ 19631, 10, -4 },
{ 75719, 10, -4 },
{ 55137, 10, -4 },
{ 47144, 10, -4 },
{ 89519, 10, -4 },
{ 108445, 10, -4 },
{ 101542, 10, -4 },
{ 97487, 10, -4 },
{ 110335, 10, -4 },
{ 125307, 10, -4 }
},
y {
{ -2588, 10, -4 },
{ 459, 10, -4 },
{ 25074, 10, -4 },
{ -11861, 10, -4 },
{ -21567, 10, -4 },
{ 5459, 10, -4 },
{ 5459, 10, -4 },
{ 30455, 10, -4 },
{ -11861, 10, -4 },
{ 10459, 10, -4 },
{ 15459, 10, -4 },
{ 10459, 10, -4 },
{ 459, 10, -4 },
{ -4541, 10, -4 },
{ 10459, 10, -4 },
{ 1912, 10, -3 },
{ 13507, 10, -4 },
{ 5459, 10, -4 },
{ 23012, 10, -4 },
{ -3201, 10, -4 },
{ -3201, 10, -4 },
{ -11861, 10, -4 },
{ -20521, 10, -4 },
{ -29657, 10, -4 },
{ -36348, 10, -4 },
{ -31348, 10, -4 },
{ 20209, 10, -4 },
{ 20209, 10, -4 },
{ -929, 10, -3 },
{ -929, 10, -3 },
{ 16659, 10, -4 },
{ 10459, 10, -4 },
{ 4259, 10, -4 },
{ 2222, 10, -3 },
{ 24489, 10, -4 },
{ 1602, 10, -3 },
{ 10829, 10, -4 },
{ 36348, 10, -4 },
{ 29176, 10, -4 },
{ -1723, 10, -3 },
{ -9741, 10, -4 },
{ -5755, 10, -4 },
{ -30946, 10, -4 },
{ -42514, 10, -4 },
{ -3387, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
12,
12,
17,
23,
24,
25
},
aid2 {
13,
18,
23,
26,
13,
17,
18,
24,
25,
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 { 585, 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 6
},
{
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 3
},
{
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 '00000371E07B38004000000000000000000000000001224000002400
0000000000004801E000001E04100000000C44E1D806328582C004488C02A952D0008308806528
190888918E4CC80E663AE4F5BB9719A8E4C611F8E9C7985D124E80000000000000000000000000
000000000000000000'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
'-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-N-(2-furylmeth
yl)oxamide"
},
{
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
'-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-N-(2-furanylme
thyl)oxamide"
},
{
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'-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno
[2,3-c]pyran-2-yl)-N-(furan-2-ylmethyl)oxamide"
},
{
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
'-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-N-(furan-2-ylm
ethyl)oxamide"
},
{
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
'-(3-aminocarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-N-(furan-2
-ylmethyl)ethanediamide"
},
{
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
'-(3-carbamoyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-N-(2-furfuryl)
oxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H19N3O5S/c1-17(2)6-10-11(8-25-17)26-16(12(10)1
3(18)21)20-15(23)14(22)19-7-9-4-3-5-24-9/h3-5H,6-8H2,1-2H3,(H2,18,21)(H,19,22)
(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 "PHCBFAPJHSHZHJ-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 { 12, 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 "377.10454189"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H19N3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "377.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC2=C(CO1)SC(=C2C(=O)N)NC(=O)C(=O)NCC3=CC=CO3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC2=C(CO1)SC(=C2C(=O)N)NC(=O)C(=O)NCC3=CC=CO3)C"
},
{
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 { 152, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "377.10454189"
}
},
count {
heavy-atom 26,
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
}
}
}