PC-Compounds ::= {
{
id {
id cid 223368
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19
},
aid2 {
10,
20,
40,
4,
5,
10,
12,
7,
8,
21,
9,
22,
23,
7,
9,
13,
24,
14,
11,
25,
26,
27,
28,
11,
29,
30,
31,
32,
33,
16,
17,
15,
34,
16,
35,
36,
18,
19,
37,
20,
38,
20,
39
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 10,
bottom 5,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 8,
bottom 7,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 7,
top 13,
bottom 9,
below 24,
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
},
conformers {
{
x {
{ 91857, 10, -4 },
{ 25357, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 70628, 10, -4 },
{ 8875, 10, -3 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 94586, 10, -4 },
{ 79288, 10, -4 },
{ 52868, 10, -4 },
{ 70789, 10, -4 },
{ 61808, 10, -4 },
{ 52787, 10, -4 },
{ 43599, 10, -4 },
{ 43433, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 80188, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 69329, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 76193, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 43719, 10, -4 },
{ 43457, 10, -4 },
{ 28787, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 21767, 10, -4 },
{ -21309, 10, -4 },
{ 9215, 10, -4 },
{ -785, 10, -4 },
{ 14215, 10, -4 },
{ -785, 10, -4 },
{ -5785, 10, -4 },
{ -3833, 10, -4 },
{ 9215, 10, -4 },
{ 12262, 10, -4 },
{ 4215, 10, -4 },
{ 19215, 10, -4 },
{ -5854, 10, -4 },
{ -162, 10, -2 },
{ -21478, 10, -4 },
{ -1627, 10, -3 },
{ -213, 10, -4 },
{ -21767, 10, -4 },
{ -5493, 10, -4 },
{ -16342, 10, -4 },
{ -9238, 10, -4 },
{ 18964, 10, -4 },
{ 18964, 10, -4 },
{ 3465, 10, -4 },
{ -9502, 10, -4 },
{ -6925, 10, -4 },
{ 15041, 10, -4 },
{ 8138, 10, -4 },
{ 67, 10, -4 },
{ 8362, 10, -4 },
{ 19215, 10, -4 },
{ 25415, 10, -4 },
{ 19215, 10, -4 },
{ -19238, 10, -4 },
{ -26238, 10, -4 },
{ -26207, 10, -4 },
{ 5986, 10, -4 },
{ -27967, 10, -4 },
{ -2331, 10, -4 },
{ -18188, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
6,
13,
13,
16,
17,
18,
19
},
aid2 {
12,
21,
24,
16,
17,
18,
19,
20,
20
}
}
}
}
}
},
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 { 466, 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
80000000000060810000001A00000800000F048098003206800002008802A05200000200002020
0008880106088808263282111280700024C01108980788C8F08FA000010000100000C000060000
200000000008000000'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 "(9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydr
o-6H-cyclopenta[a]phenanthren-17-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 "(9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydr
o-6H-cyclopenta[a]phenanthren-17-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 "(9S,13S,14S)-3-hydroxy-13-methyl-9,11
,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-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 "(9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydr
o-6H-cyclopenta[a]phenanthren-17-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 "(9S,13S,14S)-13-methyl-3-oxidanyl-9,11,12,14,15,16-hexahyd
ro-6H-cyclopenta[a]phenanthren-17-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 "(9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydr
o-6H-cyclopenta[a]phenanthren-17-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/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-1
5(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,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 "WKRLQDKEXYKHJB-HFTRVMKXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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 "268.146329876"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H20O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "268.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2=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]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC2=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 "268.146329876"
}
},
count {
heavy-atom 20,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}