PC-Compounds ::= {
{
id {
id cid 170366
},
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
},
element {
br,
br,
o,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
17,
21,
24,
29,
29,
6,
10,
11,
19,
7,
14,
34,
8,
15,
35,
9,
13,
36,
12,
18,
22,
16,
20,
37,
13,
38,
39,
17,
21,
40,
41,
42,
16,
43,
44,
17,
45,
46,
47,
48,
49,
23,
50,
51,
52,
53,
54,
25,
26,
55,
24,
56,
57,
58,
59,
24,
60,
61,
62,
27,
63,
64,
65,
66,
67,
28,
68,
69,
30,
70,
71,
31,
32,
33,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
order {
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 10,
bottom 11,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 14,
bottom 7,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 18,
bottom 12,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 20,
bottom 16,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 17,
bottom 21,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 12,
bottom 15,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 10,
top 25,
bottom 26,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 12,
bottom 24,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 21,
bottom 23,
below 62,
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,
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
},
conformers {
{
x {
{ 7381, 10, -3 },
{ 55435, 10, -4 },
{ 3732, 10, -3 },
{ 28718, 10, -4 },
{ 91251, 10, -4 },
{ 91251, 10, -4 },
{ 82591, 10, -4 },
{ 73931, 10, -4 },
{ 64831, 10, -4 },
{ 100713, 10, -4 },
{ 82591, 10, -4 },
{ 6475, 10, -3 },
{ 73931, 10, -4 },
{ 100713, 10, -4 },
{ 82752, 10, -4 },
{ 10655, 10, -3 },
{ 73771, 10, -4 },
{ 55562, 10, -4 },
{ 91251, 10, -4 },
{ 10382, 10, -3 },
{ 55396, 10, -4 },
{ 64908, 10, -4 },
{ 46084, 10, -4 },
{ 46, 10, -1 },
{ 113605, 10, -4 },
{ 97142, 10, -4 },
{ 116712, 10, -4 },
{ 126497, 10, -4 },
{ 2868, 10, -3 },
{ 129603, 10, -4 },
{ 2, 10, 0 },
{ 139388, 10, -4 },
{ 122925, 10, -4 },
{ 92151, 10, -4 },
{ 89985, 10, -4 },
{ 81292, 10, -4 },
{ 10911, 10, -3 },
{ 86576, 10, -4 },
{ 78606, 10, -4 },
{ 64774, 10, -4 },
{ 7181, 10, -3 },
{ 67825, 10, -4 },
{ 98203, 10, -4 },
{ 106087, 10, -4 },
{ 84932, 10, -4 },
{ 88843, 10, -4 },
{ 111158, 10, -4 },
{ 111158, 10, -4 },
{ 79158, 10, -4 },
{ 59644, 10, -4 },
{ 51663, 10, -4 },
{ 97451, 10, -4 },
{ 91251, 10, -4 },
{ 85051, 10, -4 },
{ 105746, 10, -4 },
{ 50033, 10, -4 },
{ 71108, 10, -4 },
{ 64956, 10, -4 },
{ 58708, 10, -4 },
{ 44038, 10, -4 },
{ 39967, 10, -4 },
{ 40648, 10, -4 },
{ 113811, 10, -4 },
{ 119743, 10, -4 },
{ 101756, 10, -4 },
{ 93001, 10, -4 },
{ 92527, 10, -4 },
{ 116506, 10, -4 },
{ 110574, 10, -4 },
{ 126702, 10, -4 },
{ 132635, 10, -4 },
{ 13153, 10, -3 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 },
{ 140667, 10, -4 },
{ 145455, 10, -4 },
{ 13811, 10, -3 },
{ 12754, 10, -3 },
{ 118784, 10, -4 },
{ 11831, 10, -3 }
},
y {
{ -41767, 10, -4 },
{ -42056, 10, -4 },
{ -31598, 10, -4 },
{ -16564, 10, -4 },
{ -1074, 10, -4 },
{ -11074, 10, -4 },
{ -16074, 10, -4 },
{ -11074, 10, -4 },
{ -16143, 10, -4 },
{ 1973, 10, -4 },
{ 3926, 10, -4 },
{ -26559, 10, -4 },
{ -1074, 10, -4 },
{ -14122, 10, -4 },
{ -26489, 10, -4 },
{ -6074, 10, -4 },
{ -31767, 10, -4 },
{ -10502, 10, -4 },
{ 8926, 10, -4 },
{ 11478, 10, -4 },
{ -32056, 10, -4 },
{ -6143, 10, -4 },
{ -15782, 10, -4 },
{ -26631, 10, -4 },
{ 1354, 10, -3 },
{ 18921, 10, -4 },
{ 23046, 10, -4 },
{ 25108, 10, -4 },
{ -26564, 10, -4 },
{ 34613, 10, -4 },
{ -31531, 10, -4 },
{ 36675, 10, -4 },
{ 42056, 10, -4 },
{ -19527, 10, -4 },
{ -20268, 10, -4 },
{ -6824, 10, -4 },
{ 3292, 10, -4 },
{ 8675, 10, -4 },
{ 8675, 10, -4 },
{ -32759, 10, -4 },
{ 4752, 10, -4 },
{ -2151, 10, -4 },
{ -19791, 10, -4 },
{ -17214, 10, -4 },
{ -32293, 10, -4 },
{ -25334, 10, -4 },
{ -10222, 10, -4 },
{ -1927, 10, -4 },
{ -34836, 10, -4 },
{ -5835, 10, -4 },
{ -5682, 10, -4 },
{ 8926, 10, -4 },
{ 15126, 10, -4 },
{ 8926, 10, -4 },
{ 17371, 10, -4 },
{ -35166, 10, -4 },
{ -6191, 10, -4 },
{ 57, 10, -4 },
{ -6095, 10, -4 },
{ -9929, 10, -4 },
{ -16795, 10, -4 },
{ -235, 10, -2 },
{ 7344, 10, -4 },
{ 12667, 10, -4 },
{ 23062, 10, -4 },
{ 23536, 10, -4 },
{ 14781, 10, -4 },
{ 29242, 10, -4 },
{ 23919, 10, -4 },
{ 18911, 10, -4 },
{ 24234, 10, -4 },
{ 40506, 10, -4 },
{ -2615, 10, -3 },
{ -3461, 10, -3 },
{ -36912, 10, -4 },
{ 30608, 10, -4 },
{ 37954, 10, -4 },
{ 42742, 10, -4 },
{ 46197, 10, -4 },
{ 46671, 10, -4 },
{ 37915, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-down,
wavy
},
aid1 {
5,
6,
7,
8,
9,
10,
12,
20,
21,
24
},
aid2 {
19,
34,
35,
36,
22,
37,
17,
26,
2,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 71, 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 "2021.05.07"
},
value ival 2
},
{
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 7
},
{
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 '00000371F07830000018000000000000000000000001800000003060
C0000000000060C00000001A0040000001CF14A080020208000004000800009008000000000000
0000000000002000000200000002000004000000000180C0F00F8000000000000000C400062000
210801000008000000'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 "[(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-dibromo-17-[(1R)-1,5-di
methylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1
H-cyclopenta[a]phenanthren-3-yl] acetate"
},
{
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 "acetic acid
[(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylhe
ptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]ph
enanthren-3-yl] 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 "[(4S,6R,8S,9S,10R,13
R,14S,17R)-4,6-dibromo-10,13-dimethyl-17-[(2R)-6-meth
ylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cycl
openta[a]phenanthren-3-yl] acetate"
},
{
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 "[(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-dibromo-10,13-dimethyl-
17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro
-1H-cyclopenta[a]phenanthren-3-yl] acetate"
},
{
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 "[(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-bis(bromanyl)-10,13-dim
ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradec
ahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate"
},
{
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 "acetic acid
[(4S,6R,8S,9S,10R,13R,14S,17R)-4,6-dibromo-17-[(1R)-1,5-dimethylhexyl]-10,13-
dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phen
anthren-3-yl] 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/C29H48Br2O2/c1-17(2)8-7-9-18(3)21-10-11-22-20-16-
24(30)26-27(31)25(33-19(4)32)13-15-29(26,6)23(20)12-14-28(21,22)5/h17-18,20-27
H,7-16H2,1-6H3/t18-,20+,21-,22+,23+,24-,25?,26?,27-,28-,29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NJTAPFKGQYWFQM-WNQILTAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 105, 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 "588.20006"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H48Br2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "588.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4Br)OC(=O)C)C)Br)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](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]
(C4[C@@]3(CCC([C@H]4Br)OC(=O)C)C)Br)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 { 263, 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 "586.20211"
}
},
count {
heavy-atom 33,
atom-chiral 11,
atom-chiral-def 9,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}