PC-Compounds ::= {
{
id {
id cid 10472575
},
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
},
element {
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,
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,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25
},
aid2 {
7,
45,
23,
4,
6,
7,
13,
5,
8,
26,
10,
12,
27,
9,
28,
29,
11,
30,
11,
31,
32,
10,
15,
33,
14,
34,
35,
16,
36,
37,
38,
39,
40,
17,
18,
19,
41,
42,
17,
43,
44,
20,
21,
46,
47,
22,
48,
49,
23,
50,
23,
51,
52,
24,
53,
54,
25,
55,
56,
57,
58,
59
},
order {
single,
single,
double,
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,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 7,
bottom 6,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 5,
bottom 8,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 12,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 11,
bottom 3,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 10,
bottom 15,
below 33,
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
},
conformers {
{
x {
{ 865, 10, -2 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 5661, 10, -3 },
{ 89229, 10, -4 },
{ 65431, 10, -4 },
{ 73931, 10, -4 },
{ 4751, 10, -3 },
{ 4795, 10, -3 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 38242, 10, -4 },
{ 4795, 10, -3 },
{ 38076, 10, -4 },
{ 28763, 10, -4 },
{ 3929, 10, -3 },
{ 2868, 10, -3 },
{ 3929, 10, -3 },
{ 3063, 10, -3 },
{ 74587, 10, -4 },
{ 70664, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 79018, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 5661, 10, -3 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 41844, 10, -4 },
{ 4583, 10, -3 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 92566, 10, -4 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 54056, 10, -4 },
{ 50071, 10, -4 },
{ 381, 10, -2 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 33184, 10, -4 },
{ 37169, 10, -4 },
{ 45396, 10, -4 },
{ 4141, 10, -3 },
{ 3373, 10, -3 },
{ 2526, 10, -3 },
{ 2753, 10, -3 }
},
y {
{ 10543, 10, -4 },
{ -32532, 10, -4 },
{ -2009, 10, -4 },
{ -12009, 10, -4 },
{ -17009, 10, -4 },
{ 2991, 10, -4 },
{ 1038, 10, -4 },
{ -15056, 10, -4 },
{ -2009, 10, -4 },
{ -12009, 10, -4 },
{ -7009, 10, -4 },
{ -27424, 10, -4 },
{ 7991, 10, -4 },
{ -17078, 10, -4 },
{ 2991, 10, -4 },
{ -32702, 10, -4 },
{ -27494, 10, -4 },
{ -11437, 10, -4 },
{ 12991, 10, -4 },
{ -32991, 10, -4 },
{ -16716, 10, -4 },
{ 17991, 10, -4 },
{ -27566, 10, -4 },
{ 27991, 10, -4 },
{ 32991, 10, -4 },
{ -18174, 10, -4 },
{ -20068, 10, -4 },
{ 774, 10, -3 },
{ 774, 10, -3 },
{ 5432, 10, -4 },
{ -20726, 10, -4 },
{ -18149, 10, -4 },
{ 4191, 10, -4 },
{ -11156, 10, -4 },
{ -2862, 10, -4 },
{ -33228, 10, -4 },
{ -26269, 10, -4 },
{ 7991, 10, -4 },
{ 14191, 10, -4 },
{ 7991, 10, -4 },
{ 4067, 10, -4 },
{ -2835, 10, -4 },
{ -37462, 10, -4 },
{ -37431, 10, -4 },
{ 11822, 10, -4 },
{ -677, 10, -3 },
{ -6616, 10, -4 },
{ 11914, 10, -4 },
{ 18817, 10, -4 },
{ -39191, 10, -4 },
{ -10863, 10, -4 },
{ -1773, 10, -3 },
{ 19068, 10, -4 },
{ 12165, 10, -4 },
{ 26914, 10, -4 },
{ 33817, 10, -4 },
{ 3836, 10, -3 },
{ 36091, 10, -4 },
{ 27622, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
wedge-up,
wedge-up
},
aid1 {
3,
4,
5,
7,
9
},
aid2 {
13,
8,
12,
1,
15
}
}
}
}
}
},
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 { 614, 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 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 1
},
{
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 4
},
{
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 '00000371F07830000000000000000000000000000001800000003040
80000000000060800000001A00000800000F14A080020200000002008802A05200000000002000
0000080100004808101200010000400004800008810388C8F08F80000000000000008000040000
20000080000C000000'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 "(11S,13S,17S)-17-hydroxy-13-methyl-11-pentyl-2,6,7,8,11,12
,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one"
},
{
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 "(11S,13S,17S)-17-hydroxy-13-methyl-11-pentyl-2,6,7,8,11,12
,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one"
},
{
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 "(11S,13S,17S)-17-hydroxy-13-methyl-11
-pentyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren
-3-one"
},
{
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 "(11S,13S,17S)-17-hydroxy-13-methyl-11-pentyl-2,6,7,8,11,12
,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one"
},
{
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 "(11S,13S,17S)-13-methyl-17-oxidanyl-11-pentyl-2,6,7,8,11,1
2,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one"
},
{
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 "(11S,13S,17S)-11-amyl-17-hydroxy-13-methyl-2,6,7,8,11,12,1
4,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H34O2/c1-3-4-5-6-16-14-23(2)20(11-12-21(23)25)
19-9-7-15-13-17(24)8-10-18(15)22(16)19/h13,16,19-21,25H,3-12,14H2,1-2H3/t16-,1
9?,20?,21-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IZUMHFDUSAWWQU-UUSGWYPSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "342.255880323"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H34O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "342.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCC1CC2(C(CCC2O)C3C1=C4CCC(=O)C=C4CC3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC[C@H]1C[C@@]2([C@H](CCC2C3C1=C4CCC(=O)C=C4CC3)O)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 { 373, 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 "342.255880323"
}
},
count {
heavy-atom 25,
atom-chiral 5,
atom-chiral-def 3,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}