PC-Compounds ::= {
{
id {
id cid 5284555
},
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,
59,
60,
61,
62
},
element {
s,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30
},
aid2 {
3,
4,
5,
6,
17,
26,
52,
28,
30,
61,
27,
29,
62,
10,
11,
14,
31,
13,
17,
19,
12,
16,
32,
15,
20,
33,
15,
34,
35,
18,
36,
37,
38,
39,
21,
40,
41,
18,
42,
43,
44,
45,
46,
22,
23,
22,
47,
48,
24,
25,
49,
26,
50,
26,
51,
28,
53,
54,
57,
58,
30,
55,
56,
59,
60
},
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 14,
bottom 11,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 17,
bottom 13,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 12,
bottom 16,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 20,
bottom 15,
below 33,
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,
59,
60,
61,
62
},
conformers {
{
x {
{ 14022, 10, -4 },
{ 89163, 10, -4 },
{ 22663, 10, -4 },
{ 5381, 10, -4 },
{ 8989, 10, -4 },
{ 19056, 10, -4 },
{ 4825, 10, -3 },
{ 4825, 10, -3 },
{ 76594, 10, -4 },
{ 76594, 10, -4 },
{ 67934, 10, -4 },
{ 59273, 10, -4 },
{ 67934, 10, -4 },
{ 86056, 10, -4 },
{ 59273, 10, -4 },
{ 68094, 10, -4 },
{ 86056, 10, -4 },
{ 91892, 10, -4 },
{ 76594, 10, -4 },
{ 50173, 10, -4 },
{ 59114, 10, -4 },
{ 50093, 10, -4 },
{ 40905, 10, -4 },
{ 40739, 10, -4 },
{ 31426, 10, -4 },
{ 31343, 10, -4 },
{ 56911, 10, -4 },
{ 56911, 10, -4 },
{ 3959, 10, -3 },
{ 3959, 10, -3 },
{ 77493, 10, -4 },
{ 75328, 10, -4 },
{ 66635, 10, -4 },
{ 71919, 10, -4 },
{ 63948, 10, -4 },
{ 83546, 10, -4 },
{ 9143, 10, -3 },
{ 57153, 10, -4 },
{ 53168, 10, -4 },
{ 70275, 10, -4 },
{ 74186, 10, -4 },
{ 96501, 10, -4 },
{ 96501, 10, -4 },
{ 82794, 10, -4 },
{ 76594, 10, -4 },
{ 70394, 10, -4 },
{ 55141, 10, -4 },
{ 63124, 10, -4 },
{ 41024, 10, -4 },
{ 40763, 10, -4 },
{ 26093, 10, -4 },
{ 0, 10, 0 },
{ 59031, 10, -4 },
{ 63017, 10, -4 },
{ 33484, 10, -4 },
{ 3747, 10, -3 },
{ 59031, 10, -4 },
{ 63017, 10, -4 },
{ 33484, 10, -4 },
{ 3747, 10, -3 },
{ 4825, 10, -3 },
{ 4825, 10, -3 }
},
y {
{ 11692, 10, -4 },
{ 49734, 10, -4 },
{ 6658, 10, -4 },
{ 16725, 10, -4 },
{ 3051, 10, -4 },
{ 20333, 10, -4 },
{ 79951, 10, -4 },
{ 99951, 10, -4 },
{ 27182, 10, -4 },
{ 37182, 10, -4 },
{ 22182, 10, -4 },
{ 27182, 10, -4 },
{ 42182, 10, -4 },
{ 24134, 10, -4 },
{ 37182, 10, -4 },
{ 11767, 10, -4 },
{ 40229, 10, -4 },
{ 32182, 10, -4 },
{ 47182, 10, -4 },
{ 22113, 10, -4 },
{ 6489, 10, -4 },
{ 11697, 10, -4 },
{ 27754, 10, -4 },
{ 62, 10, -2 },
{ 22475, 10, -4 },
{ 11625, 10, -4 },
{ 94951, 10, -4 },
{ 84951, 10, -4 },
{ 94951, 10, -4 },
{ 84951, 10, -4 },
{ 18729, 10, -4 },
{ 17988, 10, -4 },
{ 31432, 10, -4 },
{ 46931, 10, -4 },
{ 46931, 10, -4 },
{ 18465, 10, -4 },
{ 21042, 10, -4 },
{ 43008, 10, -4 },
{ 36105, 10, -4 },
{ 5963, 10, -4 },
{ 12922, 10, -4 },
{ 28034, 10, -4 },
{ 36329, 10, -4 },
{ 47182, 10, -4 },
{ 53382, 10, -4 },
{ 47182, 10, -4 },
{ 1729, 10, -4 },
{ 176, 10, -3 },
{ 33953, 10, -4 },
{ 0, 10, 0 },
{ 25636, 10, -4 },
{ 13646, 10, -4 },
{ 100777, 10, -4 },
{ 93874, 10, -4 },
{ 93874, 10, -4 },
{ 100777, 10, -4 },
{ 79125, 10, -4 },
{ 86028, 10, -4 },
{ 86028, 10, -4 },
{ 79125, 10, -4 },
{ 73751, 10, -4 },
{ 106151, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
12,
20,
20,
22,
23,
24,
25
},
aid2 {
31,
19,
32,
33,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 65, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 2
},
{
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 "2021.10.14"
},
value binary '00000371F07B38004000000000000000000000000001800000003C60
C1000000000060C10000001E00100800000F04C19804320682C000808802A05200300200002020
000888810E088808663280111290300024D01188880788C8F08FA000010000100000C000060000
200000000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-oct
ahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "piperazine;sulfuric acid
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopent
a[a]phenanthren-3-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(8R,9S,13S,14S)-13-methyl-17-
oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]
hydrogen sulfate;piperazine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-oct
ahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(8R,9S,13S,14S)-13-methyl-17-oxidanylidene-7,8,9,11,12,14
,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "piperazine;sulfuric acid
[(8R,9S,13S,14S)-17-keto-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopen
ta[a]phenanthren-3-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20
,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,
6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HZEQBCVBILBTEP-ZFINNJDLSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "436.20319330"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H32N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "436.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.C1CNCCN1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(
=O)O.C1CNCCN1"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 113, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "436.20319330"
}
},
count {
heavy-atom 30,
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
}
}
}