PC-Compounds ::= {
{
id {
id cid 71305075
},
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
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,
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,
4,
4,
5,
6,
7,
7,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
35,
35,
35,
36,
36
},
aid2 {
6,
8,
9,
35,
17,
66,
21,
69,
30,
73,
34,
82,
36,
83,
34,
76,
77,
12,
16,
17,
25,
13,
20,
37,
14,
21,
38,
15,
18,
39,
19,
24,
28,
22,
26,
40,
18,
41,
42,
43,
23,
27,
44,
22,
45,
46,
23,
47,
48,
49,
50,
51,
29,
52,
53,
54,
55,
56,
31,
32,
57,
30,
58,
59,
60,
61,
62,
30,
63,
64,
65,
33,
67,
68,
70,
71,
72,
34,
74,
75,
36,
78,
79,
80,
81
},
order {
single,
double,
double,
single,
single,
single,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 16,
bottom 17,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 20,
bottom 13,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 14,
bottom 21,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 15,
bottom 18,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 24,
bottom 19,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 11,
top 26,
bottom 22,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 18,
bottom 11,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 15,
top 27,
bottom 23,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 13,
bottom 23,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 16,
top 31,
bottom 32,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 27,
bottom 29,
below 65,
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 43193, 10, -4 },
{ 50628, 10, -4 },
{ 59506, 10, -4 },
{ 5357, 10, -4 },
{ 101212, 10, -4 },
{ 34533, 10, -4 },
{ 69174, 10, -4 },
{ 38193, 10, -4 },
{ 48193, 10, -4 },
{ 9764, 10, -3 },
{ 59288, 10, -4 },
{ 59288, 10, -4 },
{ 50628, 10, -4 },
{ 41968, 10, -4 },
{ 32868, 10, -4 },
{ 6875, 10, -3 },
{ 50628, 10, -4 },
{ 41968, 10, -4 },
{ 32787, 10, -4 },
{ 6875, 10, -3 },
{ 50788, 10, -4 },
{ 74586, 10, -4 },
{ 41808, 10, -4 },
{ 23599, 10, -4 },
{ 59288, 10, -4 },
{ 71857, 10, -4 },
{ 23433, 10, -4 },
{ 32945, 10, -4 },
{ 1412, 10, -3 },
{ 14037, 10, -4 },
{ 81642, 10, -4 },
{ 65179, 10, -4 },
{ 84749, 10, -4 },
{ 94534, 10, -4 },
{ 51854, 10, -4 },
{ 60514, 10, -4 },
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{ 49329, 10, -4 },
{ 77148, 10, -4 },
{ 45259, 10, -4 },
{ 39847, 10, -4 },
{ 35862, 10, -4 },
{ 3282, 10, -3 },
{ 6624, 10, -3 },
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{ 50848, 10, -4 },
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{ 79195, 10, -4 },
{ 37835, 10, -4 },
{ 45818, 10, -4 },
{ 27681, 10, -4 },
{ 197, 10, -2 },
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{ 59288, 10, -4 },
{ 53088, 10, -4 },
{ 73783, 10, -4 },
{ 1946, 10, -3 },
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{ 26745, 10, -4 },
{ 12075, 10, -4 },
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{ 45259, 10, -4 },
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{ 60564, 10, -4 },
{ 0, 10, 0 },
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{ 78611, 10, -4 },
{ 103707, 10, -4 },
{ 935, 10, -2 },
{ 55839, 10, -4 },
{ 47868, 10, -4 },
{ 56528, 10, -4 },
{ 64499, 10, -4 },
{ 29164, 10, -4 },
{ 74543, 10, -4 }
},
y {
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{ 4493, 10, -3 },
{ 44721, 10, -4 },
{ 93984, 10, -4 },
{ 366, 10, -3 },
{ 1366, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
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{ 75245, 10, -4 },
{ 65245, 10, -4 },
{ 60245, 10, -4 },
{ 65245, 10, -4 },
{ 60176, 10, -4 },
{ 78292, 10, -4 },
{ 80245, 10, -4 },
{ 75245, 10, -4 },
{ 4976, 10, -3 },
{ 62197, 10, -4 },
{ 4983, 10, -3 },
{ 70245, 10, -4 },
{ 44552, 10, -4 },
{ 65817, 10, -4 },
{ 85245, 10, -4 },
{ 87797, 10, -4 },
{ 44263, 10, -4 },
{ 70176, 10, -4 },
{ 60538, 10, -4 },
{ 49688, 10, -4 },
{ 89859, 10, -4 },
{ 9524, 10, -3 },
{ 99365, 10, -4 },
{ 101427, 10, -4 },
{ 1366, 10, -3 },
{ 866, 10, -3 },
{ 56792, 10, -4 },
{ 56052, 10, -4 },
{ 69495, 10, -4 },
{ 79611, 10, -4 },
{ 83345, 10, -4 },
{ 81071, 10, -4 },
{ 74168, 10, -4 },
{ 4126, 10, -3 },
{ 56528, 10, -4 },
{ 59105, 10, -4 },
{ 4363, 10, -3 },
{ 66097, 10, -4 },
{ 74392, 10, -4 },
{ 39792, 10, -4 },
{ 39823, 10, -4 },
{ 70484, 10, -4 },
{ 70637, 10, -4 },
{ 85245, 10, -4 },
{ 91445, 10, -4 },
{ 85245, 10, -4 },
{ 9369, 10, -3 },
{ 39503, 10, -4 },
{ 39534, 10, -4 },
{ 70128, 10, -4 },
{ 76376, 10, -4 },
{ 70224, 10, -4 },
{ 6639, 10, -3 },
{ 59524, 10, -4 },
{ 52819, 10, -4 },
{ 93345, 10, -4 },
{ 83663, 10, -4 },
{ 88986, 10, -4 },
{ 3873, 10, -3 },
{ 99381, 10, -4 },
{ 99855, 10, -4 },
{ 911, 10, -2 },
{ 47842, 10, -4 },
{ 105561, 10, -4 },
{ 100238, 10, -4 },
{ 112211, 10, -4 },
{ 115547, 10, -4 },
{ 1841, 10, -3 },
{ 1841, 10, -3 },
{ 3911, 10, -4 },
{ 3911, 10, -4 },
{ 676, 10, -3 },
{ 1056, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
11,
12,
13,
14,
15,
16,
17,
19,
21,
26,
30
},
aid2 {
25,
37,
38,
39,
28,
40,
2,
44,
3,
32,
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 758, 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 6
},
{
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 6
},
{
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 '00000371F07A3C004000000000000000000000000001800000003060
C0000000000060C00000001E04100800000F14A5C0028200004002820800011010704000000000
0000000100000000101200800000400004100000000198E8F48F8000000000000000C000060000
300001000008000000'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 "2-hydroxyethanesulfonic
acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dim
ethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenant
hren-17-yl]pentanamide"
},
{
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-hydroxyethanesulfonic
acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dim
ethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenant
hren-17-yl]pentanamide"
},
{
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 "2-hydroxyethanesulfonic
acid;(4R)-4-[(3R,5S,7R,8R,9S,10S
,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dime
thyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]p
henanthren-17-yl]pentanamide"
},
{
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 "2-hydroxyethanesulfonic
acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dim
ethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenant
hren-17-yl]pentanamide"
},
{
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 "(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethy
l-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cy
clopenta[a]phenanthren-17-yl]pentanamide;2-oxidanylethanesulfonic 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 "2-hydroxyethanesulfonic
acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dim
ethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenant
hren-17-yl]valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H41NO4.C2H6O4S/c1-13(4-7-21(25)29)16-5-6-17-22
-18(12-20(28)24(16,17)3)23(2)9-8-15(26)10-14(23)11-19(22)27;3-1-2-7(4,5)6/h13-
20,22,26-28H,4-12H2,1-3H3,(H2,25,29);3H,1-2H2,(H,4,5,6)/t13-,14+,15-,16-,17+,1
8+,19-,20+,22+,23+,24-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MLVQWJYBCUFSMY-TUJRSCDTSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "533.30223863"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H47NO8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "533.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CCC(=O)N)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.C(CS(
=O)(=O)O)O"
},
{
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@H](CCC(=O)N)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[
C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.C(CS(=O)(=O)O)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 { 187, 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 "533.30223863"
}
},
count {
heavy-atom 36,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}