PC-Compounds ::= {
{
id {
id cid 51900003
},
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,
56,
57,
58
},
element {
s,
o,
o,
o,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
17,
18,
18,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
27,
27,
27,
28,
29,
30,
30,
31,
31,
32
},
aid2 {
16,
19,
20,
23,
20,
22,
26,
21,
26,
29,
32,
28,
19,
21,
43,
25,
28,
55,
12,
13,
17,
33,
14,
34,
35,
16,
36,
37,
15,
38,
39,
16,
18,
40,
41,
42,
19,
20,
22,
44,
45,
24,
46,
47,
49,
50,
51,
26,
27,
48,
52,
53,
54,
29,
30,
31,
56,
32,
57,
58
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
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,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 17,
bottom 13,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 10,
top 27,
bottom 26,
below 48,
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,
55,
56,
57,
58
},
conformers {
{
x {
{ 55443, 10, -4 },
{ 51871, 10, -4 },
{ 68335, 10, -4 },
{ 91279, 10, -4 },
{ 71279, 10, -4 },
{ 106279, 10, -4 },
{ 137157, 10, -4 },
{ 116279, 10, -4 },
{ 71279, 10, -4 },
{ 116279, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 55443, 10, -4 },
{ 61279, 10, -4 },
{ 5855, 10, -3 },
{ 76279, 10, -4 },
{ 86279, 10, -4 },
{ 54978, 10, -4 },
{ 48299, 10, -4 },
{ 106279, 10, -4 },
{ 101279, 10, -4 },
{ 101279, 10, -4 },
{ 121279, 10, -4 },
{ 131279, 10, -4 },
{ 137157, 10, -4 },
{ 146667, 10, -4 },
{ 146667, 10, -4 },
{ 2866, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 74379, 10, -4 },
{ 92105, 10, -4 },
{ 85202, 10, -4 },
{ 60447, 10, -4 },
{ 58803, 10, -4 },
{ 109379, 10, -4 },
{ 52914, 10, -4 },
{ 44159, 10, -4 },
{ 43685, 10, -4 },
{ 9591, 10, -3 },
{ 98179, 10, -4 },
{ 106648, 10, -4 },
{ 119379, 10, -4 },
{ 135241, 10, -4 },
{ 151683, 10, -4 },
{ 151683, 10, -4 }
},
y {
{ -7369, 10, -4 },
{ 25674, 10, -4 },
{ 20294, 10, -4 },
{ -16642, 10, -4 },
{ -16642, 10, -4 },
{ -7982, 10, -4 },
{ -42052, 10, -4 },
{ -42622, 10, -4 },
{ 679, 10, -4 },
{ -25302, 10, -4 },
{ -4321, 10, -4 },
{ 5679, 10, -4 },
{ -9321, 10, -4 },
{ 10679, 10, -4 },
{ 5679, 10, -4 },
{ -4321, 10, -4 },
{ -9321, 10, -4 },
{ 8726, 10, -4 },
{ 679, 10, -4 },
{ 18231, 10, -4 },
{ -7982, 10, -4 },
{ -7982, 10, -4 },
{ 3518, 10, -3 },
{ 42622, 10, -4 },
{ -25302, 10, -4 },
{ -16642, 10, -4 },
{ -33962, 10, -4 },
{ -33962, 10, -4 },
{ -33962, 10, -4 },
{ -25872, 10, -4 },
{ -28962, 10, -4 },
{ -38962, 10, -4 },
{ -10521, 10, -4 },
{ 11505, 10, -4 },
{ 4602, 10, -4 },
{ -14071, 10, -4 },
{ -14071, 10, -4 },
{ 15428, 10, -4 },
{ 15428, 10, -4 },
{ -3952, 10, -4 },
{ -12421, 10, -4 },
{ -14691, 10, -4 },
{ 6048, 10, -4 },
{ -5861, 10, -4 },
{ -1876, 10, -4 },
{ 32259, 10, -4 },
{ 40059, 10, -4 },
{ -19933, 10, -4 },
{ 46763, 10, -4 },
{ 47237, 10, -4 },
{ 38482, 10, -4 },
{ -30862, 10, -4 },
{ -39332, 10, -4 },
{ -37062, 10, -4 },
{ -19933, 10, -4 },
{ -19976, 10, -4 },
{ -25318, 10, -4 },
{ -42606, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
11,
15,
15,
18,
25,
29,
30,
31
},
aid2 {
16,
19,
29,
32,
17,
16,
18,
19,
10,
30,
31,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 718, 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 8
},
{
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 10
},
{
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 '00000371E07B38004000000000000000000000000001224000003000
0000000000004801E000001E04100000000D2CE1D806328D82C004488C02A9D2D8028308806528
19088891CE4CC80E263AE4B5BF8719A8E6D611F8E9C798DFE28E80000000000000008000010000
080000000000000000'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
(6R)-2-[[2-[(2S)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-6-methyl
-4,5,6,7-tetrahydrobenzothiophene-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 "(6R)-2-[[2-[(2S)-2-[[2-furanyl(oxo)methyl]amino]-1-oxoprop
oxy]-1-oxoethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxyl
ic 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
(6R)-2-[[2-[(2S)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]a
mino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-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
(6R)-2-[[2-[(2S)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-6-methyl
-4,5,6,7-tetrahydro-1-benzothiophene-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
(6R)-2-[2-[(2S)-2-(furan-2-ylcarbonylamino)propanoyl]oxyethanoylamino]-6-meth
yl-4,5,6,7-tetrahydro-1-benzothiophene-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 "(6R)-2-[[2-[(2S)-2-(2-furoylamino)propanoyl]oxyacetyl]amin
o]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-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/C22H26N2O7S/c1-4-29-22(28)18-14-8-7-12(2)10-16(14
)32-20(18)24-17(25)11-31-21(27)13(3)23-19(26)15-6-5-9-30-15/h5-6,9,12-13H,4,7-
8,10-11H2,1-3H3,(H,23,26)(H,24,25)/t12-,13+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BPEXWABSKUAHNC-OLZOCXBDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "462.14607235"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H26N2O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.5"
},
{
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=C1CCC(C2)C)NC(=O)COC(=O)C(C)NC(=O)C3=CC=C
O3"
},
{
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=C1CC[C@H](C2)C)NC(=O)COC(=O)[C@H](C)NC(=O
)C3=CC=CO3"
},
{
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 "462.14607235"
}
},
count {
heavy-atom 32,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}