PC-Compounds ::= {
{
id {
id cid 10041070
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
23,
23
},
aid2 {
5,
41,
22,
4,
5,
9,
11,
6,
7,
24,
8,
13,
10,
12,
25,
8,
26,
27,
28,
29,
14,
30,
14,
15,
31,
32,
33,
16,
34,
35,
19,
36,
37,
38,
17,
18,
17,
39,
40,
20,
21,
42,
43,
23,
44,
22,
45,
22,
46,
47,
48,
49
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 9,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 7,
bottom 6,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 8,
bottom 3,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 10,
bottom 12,
below 25,
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
},
conformers {
{
x {
{ 80319, 10, -4 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 89229, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 73931, 10, -4 },
{ 65431, 10, -4 },
{ 91493, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 38242, 10, -4 },
{ 100622, 10, -4 },
{ 38076, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 108722, 10, -4 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 65271, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 94969, 10, -4 },
{ 87041, 10, -4 },
{ 51241, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 84476, 10, -4 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 101259, 10, -4 },
{ 381, 10, -2 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 114382, 10, -4 },
{ 108085, 10, -4 }
},
y {
{ 19472, 10, -4 },
{ -23614, 10, -4 },
{ 6909, 10, -4 },
{ -3091, 10, -4 },
{ 9956, 10, -4 },
{ -8091, 10, -4 },
{ -6138, 10, -4 },
{ 1909, 10, -4 },
{ 11909, 10, -4 },
{ -3091, 10, -4 },
{ 16909, 10, -4 },
{ -18506, 10, -4 },
{ 1582, 10, -3 },
{ 6909, 10, -4 },
{ -8159, 10, -4 },
{ -23784, 10, -4 },
{ -18575, 10, -4 },
{ -2519, 10, -4 },
{ 11737, 10, -4 },
{ -24073, 10, -4 },
{ -7798, 10, -4 },
{ -18648, 10, -4 },
{ 17601, 10, -4 },
{ -11543, 10, -4 },
{ -12284, 10, -4 },
{ -11807, 10, -4 },
{ -923, 10, -3 },
{ -2238, 10, -4 },
{ 6056, 10, -4 },
{ 18109, 10, -4 },
{ 16909, 10, -4 },
{ 23109, 10, -4 },
{ 16909, 10, -4 },
{ -2431, 10, -3 },
{ -17351, 10, -4 },
{ 20954, 10, -4 },
{ 20135, 10, -4 },
{ 10009, 10, -4 },
{ -28543, 10, -4 },
{ -28512, 10, -4 },
{ 24073, 10, -4 },
{ 2148, 10, -4 },
{ 2302, 10, -4 },
{ 557, 10, -3 },
{ -30273, 10, -4 },
{ -1945, 10, -4 },
{ -8812, 10, -4 },
{ 15069, 10, -4 },
{ 23768, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
3,
4,
5,
6
},
aid2 {
11,
24,
1,
25
}
}
}
}
}
},
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 { 665, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 '00000371E07830000000000000000000000000000001800000002040
80000000000040800000001A00000800000F448080000200000002008802A05200000000002000
0008080100004808001200010000400004C00008810388C8F08F80000000000000000000000000
00000180000C000000'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 "(8S,13S,14S,17R)-17-allyl-17-hydroxy-13-methyl-1,2,6,7,8,1
4,15,16-octahydrocyclopenta[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 "2021.10.14"
},
value sval "(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6
,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8S,13S,14S,17R)-17-hydroxy-13
-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-
one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6
,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8S,13S,14S,17R)-13-methyl-17-oxidanyl-17-prop-2-enyl-1,2,
6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8S,13S,14S,17R)-17-allyl-17-hydroxy-13-methyl-1,2,6,7,8,1
4,15,16-octahydrocyclopenta[a]phenanthren-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22
)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-
,19+,20+,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VWAUPFMBXBWEQY-ANULTFPQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "310.193280068"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H26O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "310.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(CC=C)O"
},
{
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@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC=C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 373, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "310.193280068"
}
},
count {
heavy-atom 23,
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 1,
tautomers -1
}
}
}