PC-Compounds ::= {
{
id {
id cid 9919
},
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
},
element {
s,
na,
o,
o,
o,
o,
o,
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
},
charge {
{
aid 2,
value 1
},
{
aid 5,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
3,
4,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24
},
aid2 {
4,
5,
6,
7,
16,
25,
9,
10,
13,
26,
12,
16,
18,
11,
15,
27,
14,
19,
28,
14,
29,
30,
17,
31,
32,
33,
34,
20,
35,
36,
17,
37,
38,
39,
40,
41,
21,
22,
21,
42,
43,
23,
24,
44,
25,
45,
25,
46
},
order {
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 13,
bottom 10,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 16,
bottom 12,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 15,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 19,
bottom 14,
below 28,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 112461, 10, -4 },
{ 45961, 10, -4 },
{ 2868, 10, -3 },
{ 32287, 10, -4 },
{ 42354, 10, -4 },
{ 99892, 10, -4 },
{ 99892, 10, -4 },
{ 91232, 10, -4 },
{ 82572, 10, -4 },
{ 91232, 10, -4 },
{ 109354, 10, -4 },
{ 82572, 10, -4 },
{ 91392, 10, -4 },
{ 109354, 10, -4 },
{ 11519, 10, -3 },
{ 99892, 10, -4 },
{ 73472, 10, -4 },
{ 82412, 10, -4 },
{ 73391, 10, -4 },
{ 64203, 10, -4 },
{ 64037, 10, -4 },
{ 54724, 10, -4 },
{ 54641, 10, -4 },
{ 100792, 10, -4 },
{ 98626, 10, -4 },
{ 89933, 10, -4 },
{ 95217, 10, -4 },
{ 87247, 10, -4 },
{ 106844, 10, -4 },
{ 114728, 10, -4 },
{ 80451, 10, -4 },
{ 76466, 10, -4 },
{ 93573, 10, -4 },
{ 97484, 10, -4 },
{ 119799, 10, -4 },
{ 119799, 10, -4 },
{ 106092, 10, -4 },
{ 99892, 10, -4 },
{ 93692, 10, -4 },
{ 78439, 10, -4 },
{ 86422, 10, -4 },
{ 64323, 10, -4 },
{ 64061, 10, -4 },
{ 49391, 10, -4 }
},
y {
{ -14701, 10, -4 },
{ -14634, 10, -4 },
{ 23342, 10, -4 },
{ -19734, 10, -4 },
{ -9667, 10, -4 },
{ -23342, 10, -4 },
{ -606, 10, -3 },
{ 789, 10, -4 },
{ 10789, 10, -4 },
{ -4211, 10, -4 },
{ 789, 10, -4 },
{ 15789, 10, -4 },
{ -2258, 10, -4 },
{ 10789, 10, -4 },
{ -14626, 10, -4 },
{ 13836, 10, -4 },
{ 5789, 10, -4 },
{ 20789, 10, -4 },
{ -4279, 10, -4 },
{ -19903, 10, -4 },
{ -14695, 10, -4 },
{ 1362, 10, -4 },
{ -20192, 10, -4 },
{ -3918, 10, -4 },
{ -14768, 10, -4 },
{ -7663, 10, -4 },
{ -8404, 10, -4 },
{ 5039, 10, -4 },
{ 20539, 10, -4 },
{ 20539, 10, -4 },
{ -7927, 10, -4 },
{ -535, 10, -3 },
{ 16615, 10, -4 },
{ 9713, 10, -4 },
{ -2043, 10, -3 },
{ -13471, 10, -4 },
{ 1642, 10, -4 },
{ 9936, 10, -4 },
{ 20789, 10, -4 },
{ 26989, 10, -4 },
{ 20789, 10, -4 },
{ -24663, 10, -4 },
{ -24632, 10, -4 },
{ 756, 10, -3 },
{ -26392, 10, -4 },
{ -756, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
11,
19,
19,
21,
22,
23,
24
},
aid2 {
26,
18,
27,
28,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2007.06.29"
},
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 { 611, 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 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 0
},
{
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 1
},
{
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 '00000371E07838204000000000000000000000000001800000003060
C0000000000060C10000001A00000000000F048098003206800000008802A05200300200002020
0008880106088808263280111280300024C01108880788C8F08FA000010000100000C000060000
200000000008000000'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 "sodium;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15
,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
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 "sodium;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15
,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
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 "sodium;[(8R,9S,13S,14S)-13-met
hyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3
-yl] sulfate"
},
{
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 "sodium;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15
,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
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 "sodium;[(8R,9S,13S,14S)-13-methyl-17-oxidanylidene-7,8,9,1
1,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
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 "sodium;[(8R,9S,13S,14S)-17-keto-13-methyl-7,8,9,11,12,14,1
5,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)2
2)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21
,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VUCAHVBMSFIGAI-ZFINNJDLSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.10073922"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H21NaO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(
=O)[O-].[Na+]"
},
{
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 { 919, 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 "372.10073922"
}
},
count {
heavy-atom 25,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}