PC-Compounds ::= {
{
id {
id cid 51900026
},
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,
15,
15,
15,
17,
17,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
26,
26,
26,
27,
27,
27,
28,
29,
30,
30,
31,
31,
32
},
aid2 {
16,
18,
19,
23,
19,
21,
25,
20,
25,
29,
32,
28,
18,
20,
41,
24,
28,
52,
12,
13,
33,
34,
14,
35,
36,
15,
37,
38,
16,
17,
16,
39,
40,
18,
19,
21,
22,
42,
43,
44,
45,
27,
46,
47,
25,
26,
48,
49,
50,
51,
53,
54,
55,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
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 21,
above 4,
top 22,
bottom 20,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 25,
bottom 26,
below 48,
parity clockwise,
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 {
{ 46783, 10, -4 },
{ 43211, 10, -4 },
{ 59674, 10, -4 },
{ 82619, 10, -4 },
{ 62619, 10, -4 },
{ 97619, 10, -4 },
{ 128497, 10, -4 },
{ 107619, 10, -4 },
{ 62619, 10, -4 },
{ 107619, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 49889, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 46318, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 92619, 10, -4 },
{ 39639, 10, -4 },
{ 112619, 10, -4 },
{ 122619, 10, -4 },
{ 128497, 10, -4 },
{ 138007, 10, -4 },
{ 138007, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 65719, 10, -4 },
{ 74519, 10, -4 },
{ 87988, 10, -4 },
{ 85719, 10, -4 },
{ 77249, 10, -4 },
{ 51787, 10, -4 },
{ 50143, 10, -4 },
{ 100719, 10, -4 },
{ 87249, 10, -4 },
{ 89519, 10, -4 },
{ 97988, 10, -4 },
{ 110719, 10, -4 },
{ 44254, 10, -4 },
{ 35498, 10, -4 },
{ 35024, 10, -4 },
{ 126581, 10, -4 },
{ 143023, 10, -4 },
{ 143023, 10, -4 }
},
y {
{ -7369, 10, -4 },
{ 25674, 10, -4 },
{ 20294, 10, -4 },
{ -16642, 10, -4 },
{ -16642, 10, -4 },
{ -7982, 10, -4 },
{ -25872, 10, -4 },
{ -42622, 10, -4 },
{ 679, 10, -4 },
{ -25302, 10, -4 },
{ 5679, 10, -4 },
{ 10679, 10, -4 },
{ -4321, 10, -4 },
{ 5679, 10, -4 },
{ -9321, 10, -4 },
{ -4321, 10, -4 },
{ 8726, 10, -4 },
{ 679, 10, -4 },
{ 18231, 10, -4 },
{ -7982, 10, -4 },
{ -7982, 10, -4 },
{ 679, 10, -4 },
{ 3518, 10, -3 },
{ -25302, 10, -4 },
{ -16642, 10, -4 },
{ -33962, 10, -4 },
{ 42622, 10, -4 },
{ -33962, 10, -4 },
{ -33962, 10, -4 },
{ -42052, 10, -4 },
{ -38962, 10, -4 },
{ -28962, 10, -4 },
{ 11505, 10, -4 },
{ 4602, 10, -4 },
{ 15428, 10, -4 },
{ 15428, 10, -4 },
{ -3245, 10, -4 },
{ -10147, 10, -4 },
{ -14071, 10, -4 },
{ -14071, 10, -4 },
{ 6048, 10, -4 },
{ -13351, 10, -4 },
{ -2421, 10, -4 },
{ 6048, 10, -4 },
{ 3779, 10, -4 },
{ 32259, 10, -4 },
{ 40059, 10, -4 },
{ -19933, 10, -4 },
{ -30862, 10, -4 },
{ -39332, 10, -4 },
{ -37062, 10, -4 },
{ -19933, 10, -4 },
{ 46763, 10, -4 },
{ 47237, 10, -4 },
{ 38482, 10, -4 },
{ -47949, 10, -4 },
{ -42606, 10, -4 },
{ -25318, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
14,
14,
17,
21,
24,
29,
30,
31
},
aid2 {
16,
18,
29,
32,
16,
17,
18,
4,
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
0000000000004801E000001E04100000000C3CE1D806328D82C004488C02A9D2D8028308806528
19088891CE4CC80E263AE4B5BF8719A8E6D611F8E9C798DFE28E80000000000000000000000000
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
2-[[(2S)-2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxypropanoyl]amino]-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 "2-[[(2S)-2-[(2R)-2-[[2-furanyl(oxo)methyl]amino]-1-oxoprop
oxy]-1-oxopropyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-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
2-[[(2S)-2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxypropanoy
l]amino]-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
2-[[(2S)-2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxypropanoyl]amino]-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
2-[[(2S)-2-[(2R)-2-(furan-2-ylcarbonylamino)propanoyl]oxypropanoyl]amino]-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 "2-[[(2S)-2-[(2R)-2-(2-furoylamino)propanoyl]oxypropanoyl]a
mino]-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)17-14-8-5-6-10-16(14)32
-20(17)24-18(25)13(3)31-21(27)12(2)23-19(26)15-9-7-11-30-15/h7,9,11-13H,4-6,8,
10H2,1-3H3,(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 "MILRULWPYOUMSF-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 { 42, 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=C1CCCC2)NC(=O)C(C)OC(=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=C1CCCC2)NC(=O)[C@H](C)OC(=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
}
}
}