PC-Compounds ::= {
{
id {
id cid 16407310
},
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,
57,
58,
59
},
element {
o,
o,
o,
o,
o,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
28
},
aid2 {
9,
55,
20,
56,
23,
27,
29,
29,
7,
8,
12,
30,
9,
16,
23,
11,
13,
31,
14,
18,
11,
15,
17,
24,
22,
15,
32,
33,
14,
34,
35,
36,
37,
38,
39,
19,
40,
41,
21,
25,
42,
20,
43,
44,
20,
45,
46,
47,
22,
48,
49,
50,
51,
52,
53,
54,
26,
27,
28,
57,
58,
29,
59
},
order {
single,
single,
single,
single,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 12,
bottom 8,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 16,
bottom 9,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 11,
bottom 13,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 14,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 17,
bottom 15,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 10,
top 21,
bottom 25,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 18,
bottom 19,
below 47,
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,
57,
58,
59
},
conformers {
{
x {
{ 5271, 10, -3 },
{ 25357, 10, -4 },
{ 39686, 10, -4 },
{ 104749, 10, -4 },
{ 101177, 10, -4 },
{ 61968, 10, -4 },
{ 52868, 10, -4 },
{ 70628, 10, -4 },
{ 52787, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 61968, 10, -4 },
{ 70789, 10, -4 },
{ 61808, 10, -4 },
{ 70628, 10, -4 },
{ 43599, 10, -4 },
{ 8875, 10, -3 },
{ 43433, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 94586, 10, -4 },
{ 8875, 10, -3 },
{ 4952, 10, -3 },
{ 79288, 10, -4 },
{ 91857, 10, -4 },
{ 85179, 10, -4 },
{ 101642, 10, -4 },
{ 88285, 10, -4 },
{ 9807, 10, -3 },
{ 69329, 10, -4 },
{ 76021, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 94875, 10, -4 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 34025, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 90676, 10, -4 },
{ 53542, 10, -4 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 58056, 10, -4 },
{ 2, 10, 0 },
{ 79112, 10, -4 },
{ 105783, 10, -4 },
{ 84145, 10, -4 }
},
y {
{ -36706, 10, -4 },
{ -31745, 10, -4 },
{ -5054, 10, -4 },
{ 22899, 10, -4 },
{ 39847, 10, -4 },
{ -11221, 10, -4 },
{ -1629, 10, -3 },
{ -16221, 10, -4 },
{ -26706, 10, -4 },
{ -1221, 10, -4 },
{ -11221, 10, -4 },
{ -1221, 10, -4 },
{ -26636, 10, -4 },
{ -31914, 10, -4 },
{ 3779, 10, -4 },
{ -10649, 10, -4 },
{ 1826, 10, -4 },
{ -32203, 10, -4 },
{ -15928, 10, -4 },
{ -26778, 10, -4 },
{ -6221, 10, -4 },
{ -14269, 10, -4 },
{ -6867, 10, -4 },
{ 8779, 10, -4 },
{ 11331, 10, -4 },
{ 18774, 10, -4 },
{ 13393, 10, -4 },
{ 28279, 10, -4 },
{ 30342, 10, -4 },
{ -6971, 10, -4 },
{ -1928, 10, -3 },
{ 4605, 10, -4 },
{ -2298, 10, -4 },
{ -3244, 10, -3 },
{ -25481, 10, -4 },
{ -36674, 10, -4 },
{ -36643, 10, -4 },
{ 8528, 10, -4 },
{ 8528, 10, -4 },
{ -5982, 10, -4 },
{ -5829, 10, -4 },
{ 2788, 10, -4 },
{ -36963, 10, -4 },
{ -36932, 10, -4 },
{ -10076, 10, -4 },
{ -16942, 10, -4 },
{ -32978, 10, -4 },
{ -10369, 10, -4 },
{ -2074, 10, -4 },
{ -20162, 10, -4 },
{ -2148, 10, -4 },
{ 8779, 10, -4 },
{ 14979, 10, -4 },
{ 8779, 10, -4 },
{ -39847, 10, -4 },
{ -28624, 10, -4 },
{ 17496, 10, -4 },
{ 8779, 10, -4 },
{ 32894, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wavy,
wavy,
wedge-up,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
7,
8,
9,
10,
17,
20,
25,
25,
26,
28
},
aid2 {
27,
29,
30,
23,
13,
1,
24,
25,
2,
26,
27,
28,
29
}
}
}
}
}
},
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 { 84, 10, 1 }
},
{
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 5
},
{
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 2
},
{
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 '00000371E07838000000000000000000000000000001000000003060
C1000000000040C00000001A00000800000F54A08002020800000600880228D288000008002020
0008080100004808141600210000500005A00008A18388ECF4CF8000000000000000C000061000
300000000000000000'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 "(9S,10S,13R,17R)-3,5-dihydroxy-13-methyl-17-(6-oxopyran-3-
yl)-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbal
dehyde"
},
{
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 "(9S,10S,13R,17R)-3,5-dihydroxy-13-methyl-17-(6-oxo-3-pyran
yl)-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbox
aldehyde"
},
{
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 "(9S,10S,13R,17R)-3,5-dihydroxy
-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclope
nta[a]phenanthrene-10-carbaldehyde"
},
{
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 "(9S,10S,13R,17R)-3,5-dihydroxy-13-methyl-17-(6-oxopyran-3-
yl)-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbal
dehyde"
},
{
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 "(9S,10S,13R,17R)-13-methyl-3,5-bis(oxidanyl)-17-(6-oxidany
lidenepyran-3-yl)-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanth
rene-10-carbaldehyde"
},
{
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 "(9S,10S,13R,17R)-3,5-dihydroxy-17-(6-ketopyran-3-yl)-13-me
thyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carba
ldehyde"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H30O5/c1-22-9-8-20-17(7-11-24(28)12-16(26)6-10
-23(20,24)14-25)19(22)4-3-18(22)15-2-5-21(27)29-13-15/h2,4-5,13-14,16-18,20,26
,28H,3,6-12H2,1H3/t16?,17?,18-,20-,22+,23-,24?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GINUJYZEMXGGKW-ZIRAPXTMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "398.20932405"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H30O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "398.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC3C(C1=CCC2C4=COC(=O)C=C4)CCC5(C3(CCC(C5)O)C=O)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@]12CC[C@H]3C(C1=CC[C@H]2C4=COC(=O)C=C4)CCC5([C@@]3(CCC
(C5)O)C=O)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 { 838, 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 "398.20932405"
}
},
count {
heavy-atom 29,
atom-chiral 7,
atom-chiral-def 4,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}