PC-Compounds ::= {
{
id {
id cid 15051733
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
27
},
aid2 {
4,
5,
10,
21,
11,
15,
15,
35,
20,
26,
22,
41,
26,
27,
13,
14,
16,
19,
26,
43,
44,
14,
15,
28,
16,
29,
17,
30,
31,
18,
20,
32,
19,
22,
23,
33,
34,
36,
37,
38,
25,
24,
39,
25,
27,
40,
42
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 10,
top 14,
bottom 15,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 13,
bottom 16,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 3,
bottom 13,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 18,
bottom 20,
below 32,
parity any,
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
},
conformers {
{
x {
{ 2829, 10, -3 },
{ 50305, 10, -4 },
{ 52495, 10, -4 },
{ 2, 10, 0 },
{ 36581, 10, -4 },
{ 77234, 10, -4 },
{ 89309, 10, -4 },
{ 6937, 10, -3 },
{ 104864, 10, -4 },
{ 33882, 10, -4 },
{ 57672, 10, -4 },
{ 86667, 10, -4 },
{ 42873, 10, -4 },
{ 34583, 10, -4 },
{ 55083, 10, -4 },
{ 37339, 10, -4 },
{ 678, 10, -2 },
{ 75572, 10, -4 },
{ 71988, 10, -4 },
{ 68324, 10, -4 },
{ 22698, 10, -4 },
{ 85833, 10, -4 },
{ 78418, 10, -4 },
{ 88718, 10, -4 },
{ 92451, 10, -4 },
{ 77757, 10, -4 },
{ 94981, 10, -4 },
{ 46036, 10, -4 },
{ 28477, 10, -4 },
{ 37289, 10, -4 },
{ 31196, 10, -4 },
{ 73464, 10, -4 },
{ 6217, 10, -3 },
{ 66511, 10, -4 },
{ 56879, 10, -4 },
{ 17558, 10, -4 },
{ 19232, 10, -4 },
{ 27838, 10, -4 },
{ 76129, 10, -4 },
{ 98571, 10, -4 },
{ 95421, 10, -4 },
{ 92737, 10, -4 },
{ 86992, 10, -4 },
{ 91867, 10, -4 }
},
y {
{ -13691, 10, -4 },
{ 27129, 10, -4 },
{ -2016, 10, -4 },
{ -8099, 10, -4 },
{ -19283, 10, -4 },
{ -14829, 10, -4 },
{ -5174, 10, -4 },
{ -30262, 10, -4 },
{ 28241, 10, -4 },
{ -5401, 10, -4 },
{ 17303, 10, -4 },
{ -29355, 10, -4 },
{ -1013, 10, -4 },
{ 4579, 10, -4 },
{ 7644, 10, -4 },
{ 14192, 10, -4 },
{ -303, 10, -4 },
{ 5991, 10, -4 },
{ 15326, 10, -4 },
{ -10289, 10, -4 },
{ -21982, 10, -4 },
{ 4203, 10, -4 },
{ 23521, 10, -4 },
{ 21971, 10, -4 },
{ 12247, 10, -4 },
{ -24815, 10, -4 },
{ 29767, 10, -4 },
{ -6345, 10, -4 },
{ 5656, 10, -4 },
{ 20391, 10, -4 },
{ 1503, 10, -3 },
{ -2824, 10, -4 },
{ -9533, 10, -4 },
{ -16218, 10, -4 },
{ -64, 10, -2 },
{ -18515, 10, -4 },
{ -27122, 10, -4 },
{ -25449, 10, -4 },
{ 29284, 10, -4 },
{ 11253, 10, -4 },
{ -6215, 10, -4 },
{ 35547, 10, -4 },
{ -35547, 10, -4 },
{ -25978, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
17,
18,
18,
19,
22,
23,
24
},
aid2 {
10,
16,
3,
20,
19,
22,
23,
25,
24,
25
}
}
}
}
}
},
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 { 757, 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 10
},
{
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 3
},
{
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 5
},
{
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 '00000371E0733C004000000000000000000016000000000000003C58
80000580160000B10000001E04144800000D2CE19806B2CE8250060288022C52D8708200002522
002088010E6CC90A6632C2D5939C710867C019D8D987FED8F38EC0000142000A00008000028400
140000000000000000'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 "(4-formyl-6,9-dihydroxy-11-methylsulfonyl-14-oxa-1,11-diaz
atetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate"
},
{
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 "carbamic acid
(4-formyl-6,9-dihydroxy-11-methylsulfonyl-14-oxa-1,11-diazatetracyclo[7.4.1.0
2,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl 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 "(4-formyl-6,9-dihydroxy-11-methylsulfonyl-14-oxa-1,11-diaz
atetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8
-yl)methyl carbamate"
},
{
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 "(4-formyl-6,9-dihydroxy-11-methylsulfonyl-14-oxa-1,11-diaz
atetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate"
},
{
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 "[4-methanoyl-11-methylsulfonyl-6,9-bis(oxidanyl)-14-oxa-1,
11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl
carbamate"
},
{
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 "carbamic acid
(4-formyl-6,9-dihydroxy-11-mesyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,1
2]tetradeca-2(7),3,5-trien-8-yl)methyl 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/C15H17N3O8S/c1-27(23,24)18-10-4-17-9-2-7(5-19)3-1
1(20)12(9)8(6-25-14(16)21)15(22,26-17)13(10)18/h2-3,5,8,10,13,20,22H,4,6H2,1H3
,(H2,16,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DMAPYKPXYNEFRF-UHFFFAOYSA-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 "399.07363568"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H17N3O8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "399.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CS(=O)(=O)N1C2C1C3(C(C4=C(C=C(C=C4O)C=O)N(C2)O3)COC(=O)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CS(=O)(=O)N1C2C1C3(C(C4=C(C=C(C=C4O)C=O)N(C2)O3)COC(=O)N)O"
},
{
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 { 168, 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 "399.07363568"
}
},
count {
heavy-atom 27,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}