PC-Compounds ::= {
{
id {
id cid 16395151
},
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,
60
},
element {
o,
o,
o,
o,
o,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
27,
27,
28,
28
},
aid2 {
7,
50,
27,
29,
26,
59,
6,
60,
29,
23,
8,
9,
13,
11,
12,
18,
10,
17,
30,
14,
15,
31,
16,
22,
32,
15,
33,
34,
16,
35,
36,
19,
21,
23,
37,
38,
39,
40,
20,
41,
42,
43,
44,
45,
20,
25,
46,
47,
24,
48,
49,
27,
28,
51,
26,
52,
53,
26,
54,
55,
56,
57,
29,
58
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 8,
bottom 9,
below 13,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 12,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 10,
bottom 17,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 14,
bottom 15,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 16,
bottom 22,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 21,
bottom 19,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 24,
bottom 25,
below 55,
parity any,
type tetrahedral
},
planar {
left 6,
ltop -1,
lbottom 4,
right 23,
rtop 14,
rbottom 51,
parity same,
type planar
}
},
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,
60
},
conformers {
{
x {
{ 79288, 10, -4 },
{ 91885, 10, -4 },
{ 25357, 10, -4 },
{ 40176, 10, -4 },
{ 109491, 10, -4 },
{ 41837, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 8875, 10, -3 },
{ 52868, 10, -4 },
{ 61968, 10, -4 },
{ 94586, 10, -4 },
{ 70789, 10, -4 },
{ 79288, 10, -4 },
{ 52787, 10, -4 },
{ 61808, 10, -4 },
{ 43599, 10, -4 },
{ 91857, 10, -4 },
{ 51207, 10, -4 },
{ 3412, 10, -3 },
{ 43433, 10, -4 },
{ 34037, 10, -4 },
{ 85993, 10, -4 },
{ 101373, 10, -4 },
{ 10139, 10, -3 },
{ 76021, 10, -4 },
{ 67337, 10, -4 },
{ 94875, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 84658, 10, -4 },
{ 55987, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 43457, 10, -4 },
{ 28686, 10, -4 },
{ 81393, 10, -4 },
{ 81378, 10, -4 },
{ 106383, 10, -4 },
{ 2, 10, 0 },
{ 34367, 10, -4 }
},
y {
{ -20254, 10, -4 },
{ 28479, 10, -4 },
{ -30778, 10, -4 },
{ 7892, 10, -4 },
{ 31236, 10, -4 },
{ -1969, 10, -4 },
{ -10254, 10, -4 },
{ -254, 10, -4 },
{ -15254, 10, -4 },
{ -10254, 10, -4 },
{ 2793, 10, -4 },
{ 4746, 10, -4 },
{ -13302, 10, -4 },
{ -15323, 10, -4 },
{ -254, 10, -4 },
{ -5254, 10, -4 },
{ -25669, 10, -4 },
{ 9746, 10, -4 },
{ -25739, 10, -4 },
{ -30947, 10, -4 },
{ -9682, 10, -4 },
{ 12298, 10, -4 },
{ -5461, 10, -4 },
{ -14961, 10, -4 },
{ -31236, 10, -4 },
{ -25811, 10, -4 },
{ 20399, 10, -4 },
{ 15372, 10, -4 },
{ 25372, 10, -4 },
{ -18313, 10, -4 },
{ -7154, 10, -4 },
{ 3755, 10, -4 },
{ 9495, 10, -4 },
{ 9495, 10, -4 },
{ -18971, 10, -4 },
{ -16394, 10, -4 },
{ 5572, 10, -4 },
{ -1331, 10, -4 },
{ -9401, 10, -4 },
{ -1107, 10, -4 },
{ -31473, 10, -4 },
{ -24514, 10, -4 },
{ 9746, 10, -4 },
{ 15946, 10, -4 },
{ 9746, 10, -4 },
{ -35706, 10, -4 },
{ -35676, 10, -4 },
{ -5015, 10, -4 },
{ -4861, 10, -4 },
{ -23354, 10, -4 },
{ -1513, 10, -4 },
{ -9108, 10, -4 },
{ -15975, 10, -4 },
{ -37436, 10, -4 },
{ -2268, 10, -3 },
{ 24555, 10, -4 },
{ 16258, 10, -4 },
{ 11719, 10, -4 },
{ -27657, 10, -4 },
{ 10058, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wavy,
wavy,
wavy,
wedge-up,
wavy
},
aid1 {
7,
8,
9,
10,
11,
14,
26
},
aid2 {
1,
18,
17,
15,
22,
23,
3
}
}
}
}
}
},
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 { 818, 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 6
},
{
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 3
},
{
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 '00000371E07A38000000000000000000000000000001820000003060
80000000000060C00000001E00040800000F54E18006020800100600A80230F308000000002000
0000080020004800140200210002500004800008310380E0FC0F80000000000000008000060000
30000180000C000000'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 "(10E,10S,13R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-
3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-car
baldehyde oxime"
},
{
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 "(10E,10S,13R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-
3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-car
boxaldehyde oxime"
},
{
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 "3-[(10S,13R)-3,14-dihydroxy-10-[(E)-h
ydroxyiminomethyl]-13-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopent
a[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
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 "3-[(10S,13R)-3,14-dihydroxy-10-[(E)-hydroxyiminomethyl]-13
-methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl
]-2H-furan-5-one"
},
{
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 "3-[(10S,13R)-10-[(E)-hydroxyiminomethyl]-13-methyl-3,14-bi
s(oxidanyl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-1
7-yl]-2H-furan-5-one"
},
{
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 "(10E,10S,13R)-3,14-dihydroxy-17-(5-keto-2H-furan-3-yl)-13-
methyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-ca
rbaldehyde oxime"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H31NO5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(
15,18)13-24-28)23(21,27)9-6-17(21)14-10-20(26)29-12-14/h10-11,13,16-19,25,27-2
8H,2-9,12H2,1H3/b24-13+/t16?,17?,18?,19?,21-,22-,23?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HSAWPLMZZCZALC-ZHNXZRGVSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 8, 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 "401.22022309"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H31NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "401.5"
},
{
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=CC(=O)OC4)O)CCC5=CC(CCC35C=NO)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(C1(CCC2C4=CC(=O)OC4)O)CCC5=CC(CC[C@]35/C=N/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 { 994, 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 "401.22022309"
}
},
count {
heavy-atom 29,
atom-chiral 7,
atom-chiral-def 2,
atom-chiral-undef 5,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}