PC-Compounds ::= {
{
id {
id cid 24867508
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
22,
22,
22
},
aid2 {
8,
42,
20,
22,
21,
45,
5,
8,
9,
14,
6,
10,
23,
7,
13,
24,
11,
15,
25,
12,
26,
11,
27,
28,
12,
29,
30,
31,
32,
33,
34,
16,
35,
36,
37,
38,
39,
17,
18,
17,
40,
41,
19,
20,
43,
21,
44,
21,
46,
47,
48
},
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,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 9,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 6,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 7,
bottom 13,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 11,
bottom 15,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 12,
bottom 4,
below 26,
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
},
conformers {
{
x {
{ 86524, 10, -4 },
{ 20185, 10, -4 },
{ 20024, 10, -4 },
{ 73955, 10, -4 },
{ 73955, 10, -4 },
{ 65294, 10, -4 },
{ 56634, 10, -4 },
{ 83417, 10, -4 },
{ 65294, 10, -4 },
{ 83417, 10, -4 },
{ 56634, 10, -4 },
{ 89253, 10, -4 },
{ 65455, 10, -4 },
{ 73955, 10, -4 },
{ 47534, 10, -4 },
{ 56475, 10, -4 },
{ 47454, 10, -4 },
{ 38266, 10, -4 },
{ 381, 10, -2 },
{ 28787, 10, -4 },
{ 28703, 10, -4 },
{ 20301, 10, -4 },
{ 74854, 10, -4 },
{ 72688, 10, -4 },
{ 63995, 10, -4 },
{ 89542, 10, -4 },
{ 6928, 10, -3 },
{ 61309, 10, -4 },
{ 80907, 10, -4 },
{ 88791, 10, -4 },
{ 54514, 10, -4 },
{ 50528, 10, -4 },
{ 93862, 10, -4 },
{ 93862, 10, -4 },
{ 67635, 10, -4 },
{ 71546, 10, -4 },
{ 80155, 10, -4 },
{ 73955, 10, -4 },
{ 67755, 10, -4 },
{ 52502, 10, -4 },
{ 60484, 10, -4 },
{ 9259, 10, -3 },
{ 38385, 10, -4 },
{ 38124, 10, -4 },
{ 2, 10, 0 },
{ 265, 10, -2 },
{ 20372, 10, -4 },
{ 14101, 10, -4 }
},
y {
{ 23999, 10, -4 },
{ 1839, 10, -4 },
{ -19077, 10, -4 },
{ 11446, 10, -4 },
{ 1446, 10, -4 },
{ -3554, 10, -4 },
{ 1446, 10, -4 },
{ 14493, 10, -4 },
{ 16446, 10, -4 },
{ -1601, 10, -4 },
{ 11446, 10, -4 },
{ 6446, 10, -4 },
{ -13969, 10, -4 },
{ 21446, 10, -4 },
{ -3622, 10, -4 },
{ -19246, 10, -4 },
{ -14038, 10, -4 },
{ 2018, 10, -4 },
{ -19536, 10, -4 },
{ -3261, 10, -4 },
{ -14111, 10, -4 },
{ 11838, 10, -4 },
{ -7006, 10, -4 },
{ -7747, 10, -4 },
{ 5696, 10, -4 },
{ 15455, 10, -4 },
{ 21196, 10, -4 },
{ 21196, 10, -4 },
{ -727, 10, -3 },
{ -4693, 10, -4 },
{ 17272, 10, -4 },
{ 1037, 10, -3 },
{ 2299, 10, -4 },
{ 10593, 10, -4 },
{ -19773, 10, -4 },
{ -12814, 10, -4 },
{ 21446, 10, -4 },
{ 27646, 10, -4 },
{ 21446, 10, -4 },
{ -24006, 10, -4 },
{ -23975, 10, -4 },
{ 25277, 10, -4 },
{ 8217, 10, -4 },
{ -25736, 10, -4 },
{ -25277, 10, -4 },
{ 11766, 10, -4 },
{ 18038, 10, -4 },
{ 1191, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wavy,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
6,
7,
8,
15,
15,
17,
18,
19,
20
},
aid2 {
14,
23,
24,
25,
1,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 425, 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 3
},
{
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 2
},
{
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 1
},
{
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 '00000371E07830000000000000000000000000000001800000003060
C0000000000060C10000001A00000800000F14A098023206800006008002204200000208002020
000088000688880D362286311A80702324C0110BB80780C0F00FA000010000104000C000060000
20800080000C000000'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 "(13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,1
7-decahydrocyclopenta[a]phenanthrene-3,17-diol"
},
{
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 "(13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,1
7-decahydrocyclopenta[a]phenanthrene-3,17-diol"
},
{
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 "(13S,14S,17S)-2-methoxy-13-methyl-6,7
,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol"
},
{
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 "(13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,1
7-decahydrocyclopenta[a]phenanthrene-3,17-diol"
},
{
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 "(13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,1
7-decahydrocyclopenta[a]phenanthrene-3,17-diol"
},
{
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 "(13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,1
7-decahydrocyclopenta[a]phenanthrene-3,17-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-1
1-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12?,13?,15
-,18-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CQOQDQWUFQDJMK-UTMVYBGDSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "302.18819469"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H26O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "302.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O"
},
{
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@]12CCC3C([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 497, 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 "302.18819469"
}
},
count {
heavy-atom 22,
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
}
}
}