PC-Compounds ::= {
{
id {
id cid 1299863
},
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,
s,
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,
3,
3,
4,
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,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
12,
17,
19,
8,
13,
18,
20,
18,
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,
23,
42,
43,
22,
45,
46,
24,
25,
47,
48,
49,
26,
50,
27,
51,
28,
52,
28,
53,
54
},
order {
single,
single,
double,
single,
single,
single,
single,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
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 },
{ 79939, 10, -4 },
{ 3732, 10, -3 },
{ 60531, 10, -4 },
{ 76995, 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 },
{ 109939, 10, -4 },
{ 5696, 10, -3 },
{ 114939, 10, -4 },
{ 114939, 10, -4 },
{ 124939, 10, -4 },
{ 124939, 10, -4 },
{ 129939, 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 },
{ 94113, 10, -4 },
{ 101016, 10, -4 },
{ 61574, 10, -4 },
{ 52819, 10, -4 },
{ 52345, 10, -4 },
{ 111839, 10, -4 },
{ 111839, 10, -4 },
{ 128039, 10, -4 },
{ 128039, 10, -4 },
{ 136139, 10, -4 }
},
y {
{ -16029, 10, -4 },
{ -25302, 10, -4 },
{ -12982, 10, -4 },
{ 17014, 10, -4 },
{ 11633, 10, -4 },
{ -7982, 10, -4 },
{ -16642, 10, -4 },
{ -2982, 10, -4 },
{ 2018, 10, -4 },
{ 2018, 10, -4 },
{ -2982, 10, -4 },
{ -12982, 10, -4 },
{ -17982, 10, -4 },
{ 66, 10, -4 },
{ -2982, 10, -4 },
{ 12018, 10, -4 },
{ -7982, 10, -4 },
{ 9571, 10, -4 },
{ -16642, 10, -4 },
{ 26519, 10, -4 },
{ -25302, 10, -4 },
{ -25302, 10, -4 },
{ 33962, 10, -4 },
{ -16642, 10, -4 },
{ -33962, 10, -4 },
{ -16642, 10, -4 },
{ -33962, 10, -4 },
{ -25302, 10, -4 },
{ 3219, 10, -4 },
{ 6768, 10, -4 },
{ 6768, 10, -4 },
{ -4182, 10, -4 },
{ -22731, 10, -4 },
{ -22731, 10, -4 },
{ 2388, 10, -4 },
{ -6082, 10, -4 },
{ -8351, 10, -4 },
{ 12018, 10, -4 },
{ 18218, 10, -4 },
{ 12018, 10, -4 },
{ -2612, 10, -4 },
{ 23599, 10, -4 },
{ 31398, 10, -4 },
{ -11272, 10, -4 },
{ -27422, 10, -4 },
{ -31408, 10, -4 },
{ 38103, 10, -4 },
{ 38577, 10, -4 },
{ 29822, 10, -4 },
{ -11272, 10, -4 },
{ -39332, 10, -4 },
{ -11272, 10, -4 },
{ -39332, 10, -4 },
{ -25302, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
11,
11,
14,
22,
22,
24,
25,
26,
27
},
aid2 {
12,
17,
10,
12,
14,
17,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 54, 10, 1 }
},
{
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 '00000371E07B30006000000000000000000000000001200000003440
0000000000004801C000001E04100000000D14E1D806338982C004088C0220D248008300806508
19088891084CC888263AE0B5998631886EC00368E96798FC6ECE80000000000000000000000000
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)-2-(benzylcarbamothioylamino)-5-isopropyl-5,7-dihydro-4H-thieno[2,3-c]pyr
an-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-[[[(phenylmethyl)amino]-sulfanylidenemethyl]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-(benzylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-
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-(benzylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]p
yran-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-[(phenylmethyl)carbamothioylamino]-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)-2-(benzylthiocarbamoylamino)-5-isopropyl-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/C21H26N2O3S2/c1-4-25-20(24)18-15-10-16(13(2)3)26-
12-17(15)28-19(18)23-21(27)22-11-14-8-6-5-7-9-14/h5-9,13,16H,4,10-12H2,1-3H3,(
H2,22,23,27)/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 "JVQGRIZIAZTRPP-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 { 49, 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 "418.13848504"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H26N2O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.6"
},
{
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(=S)NCC3=CC=CC=C3"
},
{
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(=S)NCC3=CC=CC=C3"
},
{
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 { 12, 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 "418.13848504"
}
},
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
}
}
}