PC-Compounds ::= {
{
id {
id cid 22084068
},
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,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
21,
22,
23,
23,
24,
24,
26,
27,
27,
28,
28,
29
},
aid2 {
15,
19,
12,
16,
20,
39,
20,
21,
22,
26,
29,
25,
45,
25,
17,
21,
37,
19,
22,
38,
13,
17,
30,
14,
31,
32,
15,
18,
16,
33,
34,
35,
36,
19,
20,
23,
25,
24,
40,
26,
41,
27,
28,
42,
29,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 2,
top 13,
bottom 17,
below 30,
parity any,
type tetrahedral
},
planar {
left 23,
ltop 21,
lbottom 40,
right 24,
rtop 41,
rbottom 26,
parity opposite,
type planar
}
},
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 {
{ 114571, 10, -4 },
{ 87788, 10, -4 },
{ 110999, 10, -4 },
{ 127463, 10, -4 },
{ 61808, 10, -4 },
{ 130407, 10, -4 },
{ 34782, 10, -4 },
{ 150407, 10, -4 },
{ 150407, 10, -4 },
{ 70468, 10, -4 },
{ 130407, 10, -4 },
{ 87788, 10, -4 },
{ 96448, 10, -4 },
{ 105109, 10, -4 },
{ 105109, 10, -4 },
{ 96448, 10, -4 },
{ 79128, 10, -4 },
{ 114571, 10, -4 },
{ 120407, 10, -4 },
{ 117678, 10, -4 },
{ 61808, 10, -4 },
{ 135407, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 145407, 10, -4 },
{ 35827, 10, -4 },
{ 26691, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 82419, 10, -4 },
{ 100434, 10, -4 },
{ 92463, 10, -4 },
{ 92463, 10, -4 },
{ 100434, 10, -4 },
{ 83113, 10, -4 },
{ 75143, 10, -4 },
{ 70468, 10, -4 },
{ 133507, 10, -4 },
{ 112925, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 25402, 10, -4 },
{ 13834, 10, -4 },
{ 22478, 10, -4 },
{ 156607, 10, -4 }
},
y {
{ -14832, 10, -4 },
{ -11784, 10, -4 },
{ 18211, 10, -4 },
{ 12831, 10, -4 },
{ 13216, 10, -4 },
{ -24105, 10, -4 },
{ -11729, 10, -4 },
{ -24105, 10, -4 },
{ -6784, 10, -4 },
{ -1784, 10, -4 },
{ -6784, 10, -4 },
{ -1784, 10, -4 },
{ 3216, 10, -4 },
{ -1784, 10, -4 },
{ -11784, 10, -4 },
{ -16784, 10, -4 },
{ 3216, 10, -4 },
{ 1263, 10, -4 },
{ -6784, 10, -4 },
{ 10768, 10, -4 },
{ 3216, 10, -4 },
{ -15444, 10, -4 },
{ -1784, 10, -4 },
{ 3216, 10, -4 },
{ -15444, 10, -4 },
{ -1784, 10, -4 },
{ 2283, 10, -4 },
{ -5148, 10, -4 },
{ -13808, 10, -4 },
{ -4884, 10, -4 },
{ 7965, 10, -4 },
{ 7965, 10, -4 },
{ -21534, 10, -4 },
{ -21534, 10, -4 },
{ 7965, 10, -4 },
{ 7965, 10, -4 },
{ -7984, 10, -4 },
{ -1415, 10, -4 },
{ 24105, 10, -4 },
{ -7984, 10, -4 },
{ 9416, 10, -4 },
{ 8348, 10, -4 },
{ -45, 10, -2 },
{ -19472, 10, -4 },
{ -24105, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
12,
14,
14,
18,
26,
27,
28
},
aid2 {
15,
19,
26,
29,
17,
15,
18,
19,
27,
28,
29
}
}
}
}
}
},
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 { 699, 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 9
},
{
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 4
},
{
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 '00000371E07B3C004000000000000000000000000001224000002400
0000000000004801E000001E04100800000C14E1D806308D82C006488C02A9D2D8028308806528
19088891CE4CC80E263AE4B5BB8759A8E6D611F8F9C7987C0E4E80000000000000000000000000
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 "5-[[[(E)-3-(2-furyl)prop-2-enoyl]amino]methyl]-2-(oxaloami
no)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid"
},
{
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 "5-[[[(E)-3-(2-furanyl)-1-oxoprop-2-enyl]amino]methyl]-2-(o
xaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid"
},
{
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 "5-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]-2
-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid"
},
{
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 "5-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]-2-(oxalo
amino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid"
},
{
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 "2-(carboxycarbonylamino)-5-[[[(E)-3-(furan-2-yl)prop-2-eno
yl]amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid"
},
{
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 "5-[[[(E)-3-(2-furyl)acryloyl]amino]methyl]-2-(oxaloamino)-
5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H16N2O8S/c21-13(4-3-9-2-1-5-27-9)19-7-10-6-11-
12(8-28-10)29-16(14(11)17(23)24)20-15(22)18(25)26/h1-5,10H,6-8H2,(H,19,21)(H,2
0,22)(H,23,24)(H,25,26)/b4-3+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KHQXOBAHVQVDQP-ONEGZZNKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 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 "420.06273665"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H16N2O8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "420.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(OCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O)CNC(=O)C=CC3=CC=CO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(OCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O)CNC(=O)/C=C/C3=CC=C
O3"
},
{
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 { 183, 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 "420.06273665"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}