PC-Compounds ::= {
{
id {
id cid 16396239
},
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,
61,
62,
63,
64,
65
},
element {
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
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,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
28,
28,
29,
29,
31,
32,
32,
32
},
aid2 {
8,
56,
16,
60,
24,
30,
26,
31,
30,
31,
27,
9,
10,
17,
13,
14,
22,
11,
18,
33,
12,
15,
34,
16,
21,
27,
19,
24,
35,
15,
36,
37,
38,
39,
20,
23,
19,
40,
41,
20,
42,
43,
44,
45,
46,
47,
25,
48,
49,
50,
51,
52,
26,
53,
54,
28,
55,
26,
57,
58,
59,
29,
61,
30,
62,
32,
63,
64,
65
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
triple,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 10,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 13,
bottom 14,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 18,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 12,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 21,
bottom 16,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 19,
bottom 24,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 12,
bottom 20,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 13,
bottom 28,
below 55,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 23,
bottom 25,
below 59,
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,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 91251, 10, -4 },
{ 64673, 10, -4 },
{ 113336, 10, -4 },
{ 3732, 10, -3 },
{ 121454, 10, -4 },
{ 28718, 10, -4 },
{ 64985, 10, -4 },
{ 91251, 10, -4 },
{ 91251, 10, -4 },
{ 82591, 10, -4 },
{ 73931, 10, -4 },
{ 64831, 10, -4 },
{ 100713, 10, -4 },
{ 82591, 10, -4 },
{ 73931, 10, -4 },
{ 6475, 10, -3 },
{ 100713, 10, -4 },
{ 82752, 10, -4 },
{ 10655, 10, -3 },
{ 73771, 10, -4 },
{ 55562, 10, -4 },
{ 91251, 10, -4 },
{ 55396, 10, -4 },
{ 10382, 10, -3 },
{ 46084, 10, -4 },
{ 46, 10, -1 },
{ 64908, 10, -4 },
{ 97956, 10, -4 },
{ 103848, 10, -4 },
{ 113353, 10, -4 },
{ 2868, 10, -3 },
{ 2, 10, 0 },
{ 87984, 10, -4 },
{ 81292, 10, -4 },
{ 10911, 10, -3 },
{ 86576, 10, -4 },
{ 78606, 10, -4 },
{ 7181, 10, -3 },
{ 67825, 10, -4 },
{ 98203, 10, -4 },
{ 106087, 10, -4 },
{ 84932, 10, -4 },
{ 88843, 10, -4 },
{ 111158, 10, -4 },
{ 111158, 10, -4 },
{ 69798, 10, -4 },
{ 77781, 10, -4 },
{ 59644, 10, -4 },
{ 51663, 10, -4 },
{ 97451, 10, -4 },
{ 91251, 10, -4 },
{ 85051, 10, -4 },
{ 51423, 10, -4 },
{ 59406, 10, -4 },
{ 108197, 10, -4 },
{ 96621, 10, -4 },
{ 44038, 10, -4 },
{ 39967, 10, -4 },
{ 40648, 10, -4 },
{ 5928, 10, -3 },
{ 91756, 10, -4 },
{ 101942, 10, -4 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 }
},
y {
{ -16474, 10, -4 },
{ -31958, 10, -4 },
{ 19152, 10, -4 },
{ -26997, 10, -4 },
{ 35016, 10, -4 },
{ -11964, 10, -4 },
{ 8457, 10, -4 },
{ -6474, 10, -4 },
{ 3526, 10, -4 },
{ -11474, 10, -4 },
{ -6474, 10, -4 },
{ -11542, 10, -4 },
{ 6574, 10, -4 },
{ 8526, 10, -4 },
{ 3526, 10, -4 },
{ -21958, 10, -4 },
{ -9521, 10, -4 },
{ -21889, 10, -4 },
{ -1474, 10, -4 },
{ -27166, 10, -4 },
{ -5901, 10, -4 },
{ 13526, 10, -4 },
{ -27455, 10, -4 },
{ 16079, 10, -4 },
{ -11181, 10, -4 },
{ -2203, 10, -3 },
{ -1542, 10, -4 },
{ 24179, 10, -4 },
{ 32259, 10, -4 },
{ 29152, 10, -4 },
{ -21964, 10, -4 },
{ -2693, 10, -3 },
{ -14532, 10, -4 },
{ -2224, 10, -4 },
{ 7892, 10, -4 },
{ 13276, 10, -4 },
{ 13276, 10, -4 },
{ 9352, 10, -4 },
{ 245, 10, -3 },
{ -1519, 10, -3 },
{ -12613, 10, -4 },
{ -27693, 10, -4 },
{ -20734, 10, -4 },
{ -5621, 10, -4 },
{ 2674, 10, -4 },
{ -31926, 10, -4 },
{ -31895, 10, -4 },
{ -1235, 10, -4 },
{ -1081, 10, -4 },
{ 13526, 10, -4 },
{ 19726, 10, -4 },
{ 13526, 10, -4 },
{ -32215, 10, -4 },
{ -32184, 10, -4 },
{ 11687, 10, -4 },
{ -19574, 10, -4 },
{ -5328, 10, -4 },
{ -12195, 10, -4 },
{ -18899, 10, -4 },
{ -35016, 10, -4 },
{ 2419, 10, -3 },
{ 38159, 10, -4 },
{ -21549, 10, -4 },
{ -3001, 10, -3 },
{ -32312, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wavy,
wedge-down,
wedge-up,
wedge-up,
wavy,
wavy,
wavy
},
aid1 {
8,
9,
10,
11,
12,
13,
16,
24,
26
},
aid2 {
1,
22,
18,
34,
27,
35,
2,
28,
4
}
}
}
}
}
},
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 { 923, 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 7
},
{
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 3
},
{
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 '00000371F07A38000000000000000000000000000001820000003060
C0000000000060C00000001E00000800000F54A18002020800000600980420D208000000002000
0008080000004800840200210002500005800008218BC0E0FC0F8000000000000000C000061000
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 "[(9S,10R,13R,17R)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-
oxo-2H-furan-2-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]ph
enanthren-3-yl] acetate"
},
{
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 "acetic acid
[(9S,10R,13R,17R)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-2-yl)-
2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]
ester"
},
{
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,10R,13R,17R)-10-cyano-5,1
4-dihydroxy-13-methyl-17-(5-oxo-2H-furan-2-yl)-2,3,4,6,7,8,9,11,12,15,1
6,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate"
},
{
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,10R,13R,17R)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-
oxo-2H-furan-2-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]ph
enanthren-3-yl] acetate"
},
{
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,10R,13R,17R)-10-cyano-13-methyl-5,14-bis(oxidanyl)-17
-(5-oxidanylidene-2H-furan-2-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-c
yclopenta[a]phenanthren-3-yl] ethanoate"
},
{
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 "acetic acid
[(9S,10R,13R,17R)-10-cyano-5,14-dihydroxy-17-(5-keto-2H-furan-2-yl)-13-methyl
-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]
ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H33NO6/c1-15(27)31-16-5-10-23(14-26)17-6-9-22(
2)19(20-3-4-21(28)32-20)8-12-25(22,30)18(17)7-11-24(23,29)13-16/h3-4,16-20,29-
30H,5-13H2,1-2H3/t16?,17-,18?,19-,20?,22+,23-,24?,25?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SHENECVDVUHQOP-KXAJBXPLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "443.23078777"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H33NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "443.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5C=CC(=O)O5)C)C
#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OC1CC[C@@]2([C@H]3CC[C@@]4([C@@H](CCC4(C3CCC2(C1)O)O
)C5C=CC(=O)O5)C)C#N"
},
{
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 { 117, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "443.23078777"
}
},
count {
heavy-atom 32,
atom-chiral 9,
atom-chiral-def 4,
atom-chiral-undef 5,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}