PC-Compounds ::= {
{
id {
id cid 9838899
},
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,
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,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20
},
aid2 {
9,
46,
21,
4,
5,
11,
22,
7,
9,
15,
6,
10,
23,
8,
12,
24,
8,
25,
26,
27,
28,
13,
29,
14,
18,
30,
13,
31,
32,
16,
17,
33,
34,
35,
16,
36,
37,
38,
39,
40,
20,
19,
41,
42,
43,
44,
45,
21,
47,
48,
21,
49
},
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,
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
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 11,
bottom 5,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 9,
bottom 7,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 6,
bottom 10,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 12,
bottom 8,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 13,
bottom 4,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 14,
bottom 18,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 17,
bottom 16,
below 33,
parity counterclockwise,
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 {
{ 865, 10, -2 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 65431, 10, -4 },
{ 83393, 10, -4 },
{ 4751, 10, -3 },
{ 89229, 10, -4 },
{ 56451, 10, -4 },
{ 73931, 10, -4 },
{ 4743, 10, -3 },
{ 38242, 10, -4 },
{ 74149, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 79018, 10, -4 },
{ 65491, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 47674, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 71111, 10, -4 },
{ 79554, 10, -4 },
{ 77186, 10, -4 },
{ 92566, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 },
{ 381, 10, -2 }
},
y {
{ 21128, 10, -4 },
{ -21948, 10, -4 },
{ -1425, 10, -4 },
{ 8575, 10, -4 },
{ -6425, 10, -4 },
{ -1425, 10, -4 },
{ 13575, 10, -4 },
{ 8575, 10, -4 },
{ 11623, 10, -4 },
{ -1684, 10, -3 },
{ -4472, 10, -4 },
{ -6493, 10, -4 },
{ 3575, 10, -4 },
{ -22117, 10, -4 },
{ 18575, 10, -4 },
{ -16909, 10, -4 },
{ -852, 10, -4 },
{ -21739, 10, -4 },
{ -6132, 10, -4 },
{ -22406, 10, -4 },
{ -16981, 10, -4 },
{ -9877, 10, -4 },
{ -10618, 10, -4 },
{ 2825, 10, -4 },
{ 18325, 10, -4 },
{ 18325, 10, -4 },
{ 14401, 10, -4 },
{ 7499, 10, -4 },
{ 16016, 10, -4 },
{ -2304, 10, -3 },
{ -10141, 10, -4 },
{ -7564, 10, -4 },
{ 2005, 10, -4 },
{ -572, 10, -4 },
{ 7723, 10, -4 },
{ -26877, 10, -4 },
{ -26846, 10, -4 },
{ 18575, 10, -4 },
{ 24775, 10, -4 },
{ 18575, 10, -4 },
{ 3814, 10, -4 },
{ 3968, 10, -4 },
{ -27144, 10, -4 },
{ -24777, 10, -4 },
{ -16334, 10, -4 },
{ 22406, 10, -4 },
{ -279, 10, -4 },
{ -7146, 10, -4 },
{ -28606, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
3,
4,
5,
6,
9,
10,
12
},
aid2 {
22,
15,
23,
24,
1,
18,
33
}
}
}
}
}
},
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 { 494, 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 0
},
{
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 '00000371E07830000000000000000000000000000001800000003060
80000000000060C00000001A00000800000F14A080020200000002008802A05200000000002000
0000080100004800101200010000400004800008010388C8F08F80000000000000008000040000
20000080000C000000'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 "(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-2,6,7,
8,9,10,11,12,14,15,16,17-dodecahydro-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 "2021.10.14"
},
value sval "(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-2,6,7,
8,9,10,11,12,14,15,16,17-dodecahydro-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 "2021.10.14"
},
value sval "(7R,8R,9S,10R,13S,14
S,17S)-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dode
cahydro-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 "2021.10.14"
},
value sval "(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-2,6,7,
8,9,10,11,12,14,15,16,17-dodecahydro-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 "2021.10.14"
},
value sval "(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-17-oxidanyl-2,6,7
,8,9,10,11,12,14,15,16,17-dodecahydro-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 "2021.10.14"
},
value sval "(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-2,6,7,
8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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/C19H28O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(
2)16(18(11)15)5-6-17(19)21/h10-11,14-18,21H,3-9H2,1-2H3/t11-,14+,15-,16+,17+,1
8-,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YSGQGNQWBLYHPE-CFUSNLFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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 "288.208930132"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H28O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "288.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)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@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([
C@]4(CC3)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 "288.208930132"
}
},
count {
heavy-atom 21,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}