PC-Compounds ::= {
{
id {
id cid 71717
},
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,
50,
51,
52,
53,
54,
55,
56
},
element {
o,
o,
c,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
7,
19,
21,
22,
4,
7,
8,
13,
5,
9,
25,
6,
12,
26,
10,
14,
27,
11,
28,
10,
29,
30,
11,
31,
32,
33,
34,
35,
36,
15,
37,
38,
39,
40,
41,
16,
17,
16,
42,
43,
18,
20,
44,
21,
45,
46,
47,
48,
21,
49,
23,
50,
51,
24,
52,
53,
54,
55,
56
},
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 7,
bottom 8,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 9,
bottom 5,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 6,
bottom 12,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 14,
bottom 10,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 3,
bottom 11,
below 28,
parity any,
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,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 112461, 10, -4 },
{ 45961, 10, -4 },
{ 99892, 10, -4 },
{ 99892, 10, -4 },
{ 91232, 10, -4 },
{ 82572, 10, -4 },
{ 109354, 10, -4 },
{ 91232, 10, -4 },
{ 109354, 10, -4 },
{ 82572, 10, -4 },
{ 11519, 10, -3 },
{ 91392, 10, -4 },
{ 99892, 10, -4 },
{ 73472, 10, -4 },
{ 82412, 10, -4 },
{ 73391, 10, -4 },
{ 64203, 10, -4 },
{ 64037, 10, -4 },
{ 122246, 10, -4 },
{ 54724, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 28641, 10, -4 },
{ 2, 10, 0 },
{ 100792, 10, -4 },
{ 98626, 10, -4 },
{ 89933, 10, -4 },
{ 10498, 10, -3 },
{ 95217, 10, -4 },
{ 87247, 10, -4 },
{ 106844, 10, -4 },
{ 114728, 10, -4 },
{ 80451, 10, -4 },
{ 76466, 10, -4 },
{ 119799, 10, -4 },
{ 119799, 10, -4 },
{ 93573, 10, -4 },
{ 97484, 10, -4 },
{ 106092, 10, -4 },
{ 99892, 10, -4 },
{ 93692, 10, -4 },
{ 78439, 10, -4 },
{ 86422, 10, -4 },
{ 64323, 10, -4 },
{ 64061, 10, -4 },
{ 123525, 10, -4 },
{ 128313, 10, -4 },
{ 120967, 10, -4 },
{ 49391, 10, -4 },
{ 41324, 10, -4 },
{ 33353, 10, -4 },
{ 24637, 10, -4 },
{ 32608, 10, -4 },
{ 23121, 10, -4 },
{ 14643, 10, -4 },
{ 16879, 10, -4 }
},
y {
{ 20736, 10, -4 },
{ -2234, 10, -3 },
{ 8184, 10, -4 },
{ -1816, 10, -4 },
{ -6816, 10, -4 },
{ -1816, 10, -4 },
{ 11231, 10, -4 },
{ 13184, 10, -4 },
{ -4864, 10, -4 },
{ 8184, 10, -4 },
{ 3184, 10, -4 },
{ -17232, 10, -4 },
{ 18184, 10, -4 },
{ -6885, 10, -4 },
{ -22509, 10, -4 },
{ -17301, 10, -4 },
{ -1244, 10, -4 },
{ -22798, 10, -4 },
{ 22798, 10, -4 },
{ -6524, 10, -4 },
{ -17373, 10, -4 },
{ -17306, 10, -4 },
{ -22273, 10, -4 },
{ -1724, 10, -3 },
{ -10269, 10, -4 },
{ -1101, 10, -3 },
{ 2434, 10, -4 },
{ 15624, 10, -4 },
{ 17933, 10, -4 },
{ 17933, 10, -4 },
{ -10533, 10, -4 },
{ -7956, 10, -4 },
{ 1401, 10, -3 },
{ 7107, 10, -4 },
{ -964, 10, -4 },
{ 7331, 10, -4 },
{ -23036, 10, -4 },
{ -16077, 10, -4 },
{ 18184, 10, -4 },
{ 24383, 10, -4 },
{ 18184, 10, -4 },
{ -27269, 10, -4 },
{ -27238, 10, -4 },
{ 4955, 10, -4 },
{ -28998, 10, -4 },
{ 16732, 10, -4 },
{ 24077, 10, -4 },
{ 28865, 10, -4 },
{ -3362, 10, -4 },
{ -12572, 10, -4 },
{ -12542, 10, -4 },
{ -27007, 10, -4 },
{ -27038, 10, -4 },
{ -11882, 10, -4 },
{ -14119, 10, -4 },
{ -22597, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
5,
6,
7,
14,
14,
16,
17,
18,
20
},
aid2 {
13,
25,
26,
27,
1,
16,
17,
18,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 436, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
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 4
},
{
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 '00000371F07830000000000000000000000000000001800000003060
C0000000000060C10000001A00000000000F14A098023206800004008002204200000208002020
000888000608880C262284311A823820A4C01108A80780C0F00FA000010000100000C000060000
20000080000C000000'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 "(8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,
12,14,15,16,17-decahydrocyclopenta[a]phenanthrene"
},
{
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 "(8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,
12,14,15,16,17-decahydrocyclopenta[a]phenanthrene"
},
{
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 "(8R,9S,13S,14S)-17-methoxy-13-
methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene"
},
{
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 "(8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,
12,14,15,16,17-decahydrocyclopenta[a]phenanthrene"
},
{
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 "(8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,
12,14,15,16,17-decahydrocyclopenta[a]phenanthrene"
},
{
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 "(8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,
12,14,15,16,17-decahydrocyclopenta[a]phenanthrene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(
17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-
,20+,21?,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IUWKNLFTJBHTSD-QIKJAYGVSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "328.240230259"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H32O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "328.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCOC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCOC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4OC)C"
},
{
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 { 185, 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 "328.240230259"
}
},
count {
heavy-atom 24,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}