PC-Compounds ::= {
{
id {
id cid 9548567
},
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
},
element {
s,
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
},
charge {
{
aid 4,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
32,
32,
32,
33,
33
},
aid2 {
4,
5,
6,
33,
27,
70,
31,
31,
32,
73,
9,
13,
14,
22,
10,
17,
34,
11,
18,
35,
12,
16,
36,
15,
21,
25,
19,
23,
37,
16,
38,
39,
20,
24,
40,
41,
42,
19,
43,
44,
20,
45,
46,
47,
48,
49,
50,
26,
51,
52,
53,
54,
55,
28,
29,
56,
27,
57,
58,
59,
60,
61,
27,
62,
63,
64,
30,
65,
66,
67,
68,
69,
31,
71,
72,
33,
74,
75,
76,
77
},
order {
single,
double,
double,
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
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 13,
bottom 14,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 17,
bottom 10,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 18,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 12,
bottom 16,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 21,
bottom 15,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 23,
bottom 19,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 24,
bottom 20,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 13,
top 28,
bottom 29,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 2,
top 24,
bottom 26,
below 64,
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
},
conformers {
{
x {
{ 140317, 10, -4 },
{ 25357, 10, -4 },
{ 121212, 10, -4 },
{ 150102, 10, -4 },
{ 138255, 10, -4 },
{ 142379, 10, -4 },
{ 11764, 10, -3 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 52868, 10, -4 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 52787, 10, -4 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 70789, 10, -4 },
{ 94586, 10, -4 },
{ 61808, 10, -4 },
{ 43599, 10, -4 },
{ 79288, 10, -4 },
{ 91857, 10, -4 },
{ 43433, 10, -4 },
{ 52945, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 101642, 10, -4 },
{ 85179, 10, -4 },
{ 104749, 10, -4 },
{ 114534, 10, -4 },
{ 127425, 10, -4 },
{ 130532, 10, -4 },
{ 80188, 10, -4 },
{ 78022, 10, -4 },
{ 69329, 10, -4 },
{ 97148, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 5282, 10, -3 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 93783, 10, -4 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 34025, 10, -4 },
{ 101848, 10, -4 },
{ 10778, 10, -3 },
{ 89793, 10, -4 },
{ 81038, 10, -4 },
{ 80564, 10, -4 },
{ 2, 10, 0 },
{ 104543, 10, -4 },
{ 98611, 10, -4 },
{ 1135, 10, -2 },
{ 127631, 10, -4 },
{ 133564, 10, -4 },
{ 130326, 10, -4 },
{ 124394, 10, -4 }
},
y {
{ 35257, 10, -4 },
{ -44583, 10, -4 },
{ 4679, 10, -4 },
{ 37319, 10, -4 },
{ 45042, 10, -4 },
{ 25472, 10, -4 },
{ 21627, 10, -4 },
{ -1406, 10, -3 },
{ -2406, 10, -3 },
{ -2906, 10, -3 },
{ -2406, 10, -3 },
{ -29129, 10, -4 },
{ -11013, 10, -4 },
{ -906, 10, -3 },
{ -39545, 10, -4 },
{ -1406, 10, -3 },
{ -27107, 10, -4 },
{ -39475, 10, -4 },
{ -1906, 10, -3 },
{ -44753, 10, -4 },
{ -23488, 10, -4 },
{ -406, 10, -3 },
{ -1508, 10, -4 },
{ -45042, 10, -4 },
{ -19129, 10, -4 },
{ -28767, 10, -4 },
{ -39617, 10, -4 },
{ 555, 10, -4 },
{ 5935, 10, -4 },
{ 1006, 10, -3 },
{ 12122, 10, -4 },
{ 23689, 10, -4 },
{ 33195, 10, -4 },
{ -32512, 10, -4 },
{ -33253, 10, -4 },
{ -1981, 10, -3 },
{ -9694, 10, -4 },
{ -4311, 10, -4 },
{ -4311, 10, -4 },
{ -48044, 10, -4 },
{ -8234, 10, -4 },
{ -15137, 10, -4 },
{ -32776, 10, -4 },
{ -302, 10, -2 },
{ -45279, 10, -4 },
{ -3832, 10, -3 },
{ -23207, 10, -4 },
{ -14913, 10, -4 },
{ -49512, 10, -4 },
{ -49482, 10, -4 },
{ -18821, 10, -4 },
{ -18667, 10, -4 },
{ -406, 10, -3 },
{ 214, 10, -3 },
{ -406, 10, -3 },
{ 4386, 10, -4 },
{ -49802, 10, -4 },
{ -49771, 10, -4 },
{ -19177, 10, -4 },
{ -12929, 10, -4 },
{ -19081, 10, -4 },
{ -22914, 10, -4 },
{ -29781, 10, -4 },
{ -45817, 10, -4 },
{ -5642, 10, -4 },
{ -319, 10, -4 },
{ 10076, 10, -4 },
{ 1055, 10, -3 },
{ 1795, 10, -4 },
{ -41463, 10, -4 },
{ 16256, 10, -4 },
{ 10933, 10, -4 },
{ 26242, 10, -4 },
{ 17493, 10, -4 },
{ 22816, 10, -4 },
{ 39391, 10, -4 },
{ 34068, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
8,
9,
10,
11,
12,
13,
15,
23,
27
},
aid2 {
22,
34,
35,
36,
25,
37,
40,
29,
2
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 812, 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 2
},
{
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 '00000371F07A38004000000000000000000000000001800000003060
C0000000000060C00000001E04100800000F14E5C006820002C002020800011010704000000000
0000008108000000101200800004400004160080000198C8F08F8000000000000000C000060000
200001000008000000'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-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-
dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phen
anthren-17-yl]pentanoyl]amino]ethanesulfonate"
},
{
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-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-
dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phen
anthren-17-yl]-1-oxopentyl]amino]ethanesulfonate"
},
{
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-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,
5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-
17-yl]pentanoyl]amino]ethanesulfonate"
},
{
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-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-
dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phen
anthren-17-yl]pentanoyl]amino]ethanesulfonate"
},
{
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-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3
-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phe
nanthren-17-yl]pentanoyl]amino]ethanesulfonate"
},
{
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-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-
dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phen
anthren-17-yl]pentanoyl]amino]ethanesulfonate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)2
1-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-
16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QBYUNVOYXHFVKC-GBURMNQMSA-M"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "482.29401968"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H44NO5S-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.7"
},
{
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)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)
C)C"
},
{
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)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@
H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C"
},
{
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 { 115, 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 "482.29401968"
}
},
count {
heavy-atom 33,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}