PC-Compounds ::= {
{
id {
id cid 25418912
},
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
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
27,
28,
28,
28
},
aid2 {
12,
17,
8,
13,
18,
20,
18,
19,
17,
19,
41,
19,
21,
44,
9,
10,
29,
11,
30,
31,
15,
16,
32,
12,
14,
13,
33,
34,
17,
18,
35,
36,
37,
38,
39,
40,
22,
42,
43,
23,
24,
45,
46,
47,
26,
48,
27,
49,
26,
27,
28,
50,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 10,
bottom 9,
below 29,
parity counterclockwise,
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
},
conformers {
{
x {
{ 64103, 10, -4 },
{ 3732, 10, -3 },
{ 60531, 10, -4 },
{ 76995, 10, -4 },
{ 79939, 10, -4 },
{ 79939, 10, -4 },
{ 94939, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 64103, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 69939, 10, -4 },
{ 6721, 10, -3 },
{ 84939, 10, -4 },
{ 63638, 10, -4 },
{ 99939, 10, -4 },
{ 5696, 10, -3 },
{ 94939, 10, -4 },
{ 109939, 10, -4 },
{ 109939, 10, -4 },
{ 99939, 10, -4 },
{ 114939, 10, -4 },
{ 114939, 10, -4 },
{ 3732, 10, -3 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 2866, 10, -3 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 83039, 10, -4 },
{ 69107, 10, -4 },
{ 67464, 10, -4 },
{ 98039, 10, -4 },
{ 61574, 10, -4 },
{ 52819, 10, -4 },
{ 52345, 10, -4 },
{ 88739, 10, -4 },
{ 113039, 10, -4 },
{ 96839, 10, -4 },
{ 121139, 10, -4 },
{ 10957, 10, -3 },
{ 118039, 10, -4 },
{ 120309, 10, -4 }
},
y {
{ -7369, 10, -4 },
{ -4321, 10, -4 },
{ 25674, 10, -4 },
{ 20294, 10, -4 },
{ -16642, 10, -4 },
{ 679, 10, -4 },
{ -7982, 10, -4 },
{ 5679, 10, -4 },
{ 10679, 10, -4 },
{ 10679, 10, -4 },
{ 5679, 10, -4 },
{ -4321, 10, -4 },
{ -9321, 10, -4 },
{ 8726, 10, -4 },
{ 5679, 10, -4 },
{ 20679, 10, -4 },
{ 679, 10, -4 },
{ 18231, 10, -4 },
{ -7982, 10, -4 },
{ 3518, 10, -3 },
{ -16642, 10, -4 },
{ 42622, 10, -4 },
{ -25302, 10, -4 },
{ -16642, 10, -4 },
{ -33962, 10, -4 },
{ -33962, 10, -4 },
{ -25302, 10, -4 },
{ -42622, 10, -4 },
{ 11879, 10, -4 },
{ 15428, 10, -4 },
{ 15428, 10, -4 },
{ 4479, 10, -4 },
{ -14071, 10, -4 },
{ -14071, 10, -4 },
{ 11048, 10, -4 },
{ 2579, 10, -4 },
{ 309, 10, -4 },
{ 20679, 10, -4 },
{ 26879, 10, -4 },
{ 20679, 10, -4 },
{ 6048, 10, -4 },
{ 32259, 10, -4 },
{ 40059, 10, -4 },
{ -2612, 10, -4 },
{ 46763, 10, -4 },
{ 47237, 10, -4 },
{ 38482, 10, -4 },
{ -25302, 10, -4 },
{ -11272, 10, -4 },
{ -39332, 10, -4 },
{ -25302, 10, -4 },
{ -45723, 10, -4 },
{ -47992, 10, -4 },
{ -39522, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
11,
11,
14,
21,
21,
23,
24,
25,
25
},
aid2 {
12,
17,
10,
12,
14,
17,
23,
24,
26,
27,
26,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 551, 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 6
},
{
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 '00000371E07B38004000000000000000000000000001200000003440
0000000000004801C000001E04100000000D1CA1D80233C982C004088C0224D25800830080650A
19088811006CC888263AE0B5998631886ED40368E96798FC6ECE88000000000000001000000000
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 "ethyl
(5R)-5-isopropyl-2-(p-tolylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-
3-carboxylate"
},
{
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 "(5R)-2-[[(4-methylanilino)-oxomethyl]amino]-5-propan-2-yl-
5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester"
},
{
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 "ethyl
(5R)-2-[(4-methylphenyl)carbamoylamino]-5-propan-2-yl-5,7-dihydro-4
H-thieno[2,3-c]pyran-3-carboxylate"
},
{
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 "ethyl
(5R)-2-[(4-methylphenyl)carbamoylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2
,3-c]pyran-3-carboxylate"
},
{
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 "ethyl
(5R)-2-[(4-methylphenyl)carbamoylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2
,3-c]pyran-3-carboxylate"
},
{
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 "(5R)-5-isopropyl-2-(p-tolylcarbamoylamino)-5,7-dihydro-4H-
thieno[2,3-c]pyran-3-carboxylic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H26N2O4S/c1-5-26-20(24)18-15-10-16(12(2)3)27-1
1-17(15)28-19(18)23-21(25)22-14-8-6-13(4)7-9-14/h6-9,12,16H,5,10-11H2,1-4H3,(H
2,22,23,25)/t16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YGGUYNSNLAROIY-MRXNPFEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "402.16132849"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H26N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "402.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C1=C(SC2=C1CC(OC2)C(C)C)NC(=O)NC3=CC=C(C=C3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C1=C(SC2=C1C[C@@H](OC2)C(C)C)NC(=O)NC3=CC=C(C=C3)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 { 105, 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 "402.16132849"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}