PC-Compounds ::= {
{
id {
id cid 27125
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21
},
aid2 {
9,
40,
10,
41,
12,
42,
22,
46,
6,
9,
11,
15,
7,
10,
23,
8,
14,
24,
13,
16,
25,
12,
26,
12,
27,
13,
28,
29,
30,
31,
32,
17,
33,
34,
35,
36,
37,
18,
19,
18,
38,
39,
20,
21,
43,
22,
44,
22,
45
},
order {
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,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 9,
bottom 11,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 10,
bottom 7,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 14,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 16,
bottom 13,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 12,
bottom 5,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 12,
bottom 6,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 9,
bottom 10,
below 30,
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
},
conformers {
{
x {
{ 91857, 10, -4 },
{ 91857, 10, -4 },
{ 104586, 10, -4 },
{ 25357, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 94586, 10, -4 },
{ 61968, 10, -4 },
{ 70789, 10, -4 },
{ 79288, 10, -4 },
{ 52868, 10, -4 },
{ 61808, 10, -4 },
{ 52787, 10, -4 },
{ 43599, 10, -4 },
{ 43433, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 80188, 10, -4 },
{ 78022, 10, -4 },
{ 69329, 10, -4 },
{ 94875, 10, -4 },
{ 94875, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 97404, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 97924, 10, -4 },
{ 97924, 10, -4 },
{ 107687, 10, -4 },
{ 43719, 10, -4 },
{ 43457, 10, -4 },
{ 28787, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 21128, 10, -4 },
{ -13977, 10, -4 },
{ 3575, 10, -4 },
{ -21948, 10, -4 },
{ 8575, 10, -4 },
{ -1425, 10, -4 },
{ -6425, 10, -4 },
{ -1425, 10, -4 },
{ 11623, 10, -4 },
{ -4472, 10, -4 },
{ 13575, 10, -4 },
{ 3575, 10, -4 },
{ 8575, 10, -4 },
{ -1684, 10, -3 },
{ 18575, 10, -4 },
{ -6493, 10, -4 },
{ -22117, 10, -4 },
{ -16909, 10, -4 },
{ -852, 10, -4 },
{ -22406, 10, -4 },
{ -6132, 10, -4 },
{ -16981, 10, -4 },
{ -9877, 10, -4 },
{ -10618, 10, -4 },
{ 2825, 10, -4 },
{ 12585, 10, -4 },
{ -5434, 10, -4 },
{ 18325, 10, -4 },
{ 18325, 10, -4 },
{ 9098, 10, -4 },
{ 14401, 10, -4 },
{ 7499, 10, -4 },
{ -22644, 10, -4 },
{ -15685, 10, -4 },
{ 18575, 10, -4 },
{ 24775, 10, -4 },
{ 18575, 10, -4 },
{ -26877, 10, -4 },
{ -26846, 10, -4 },
{ 22406, 10, -4 },
{ -15256, 10, -4 },
{ -1794, 10, -4 },
{ 5347, 10, -4 },
{ -28606, 10, -4 },
{ -297, 10, -3 },
{ -18827, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
9,
10,
12,
16,
16,
18,
19,
20,
21
},
aid2 {
15,
23,
24,
25,
1,
2,
3,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
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 { 441, 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 4
},
{
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 4
},
{
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 '00000371E07838000000000000000000000000000001800000003060
C0000000000060C10000001A00000800000F14A098023206800002008002204200000200002020
0008880006088809362282111280700025C011099807C0E0F00FA000010000100000C000060000
20000084000C200000'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 "(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,
16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol"
},
{
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 "(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,
16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol"
},
{
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 "(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]p
henanthrene-3,15,16,17-tetrol"
},
{
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 "(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,
16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol"
},
{
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 "(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,
16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol"
},
{
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 "(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,
16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(
12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,1
5-,16-,17+,18+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AJIPIJNNOJSSQC-NYLIRDPKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "304.16745924"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H24O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "304.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1C(C(C2O)O)O)CCC4=C3C=CC(=C4)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@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=
C3C=CC(=C4)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 { 809, 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 "304.16745924"
}
},
count {
heavy-atom 22,
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
}
}
}