PC-Compounds ::= {
{
id {
id cid 9806190
},
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,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
31,
31,
32,
32,
33,
33,
33,
35,
35,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
9,
27,
19,
24,
35,
27,
30,
34,
36,
37,
8,
9,
11,
16,
10,
12,
38,
13,
19,
15,
17,
39,
14,
40,
41,
13,
42,
43,
44,
45,
15,
21,
46,
18,
47,
48,
49,
20,
50,
51,
22,
23,
24,
22,
52,
53,
28,
29,
25,
26,
54,
55,
56,
57,
30,
58,
30,
59,
60,
33,
31,
61,
32,
62,
34,
63,
34,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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 7,
above 8,
top 9,
bottom 11,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 10,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 13,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 15,
bottom 17,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 15,
bottom 21,
below 46,
parity clockwise,
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,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 8701, 10, -3 },
{ 104114, 10, -4 },
{ 115842, 10, -4 },
{ 98622, 10, -4 },
{ 26691, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 90084, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 90084, 10, -4 },
{ 9592, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 72122, 10, -4 },
{ 54201, 10, -4 },
{ 100031, 10, -4 },
{ 63142, 10, -4 },
{ 54641, 10, -4 },
{ 54121, 10, -4 },
{ 44933, 10, -4 },
{ 105895, 10, -4 },
{ 44767, 10, -4 },
{ 35454, 10, -4 },
{ 89106, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3537, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 81686, 10, -4 },
{ 3732, 10, -3 },
{ 121706, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 81521, 10, -4 },
{ 79355, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 87574, 10, -4 },
{ 95458, 10, -4 },
{ 100529, 10, -4 },
{ 100529, 10, -4 },
{ 63301, 10, -4 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 },
{ 74302, 10, -4 },
{ 78214, 10, -4 },
{ 59169, 10, -4 },
{ 67151, 10, -4 },
{ 49015, 10, -4 },
{ 41034, 10, -4 },
{ 100318, 10, -4 },
{ 107593, 10, -4 },
{ 44791, 10, -4 },
{ 33408, 10, -4 },
{ 29338, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 85843, 10, -4 },
{ 77086, 10, -4 },
{ 7753, 10, -3 },
{ 116683, 10, -4 },
{ 125341, 10, -4 },
{ 126728, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 13054, 10, -4 },
{ 13695, 10, -4 },
{ -2506, 10, -4 },
{ 25906, 10, -4 },
{ -30032, 10, -4 },
{ 20491, 10, -4 },
{ 491, 10, -4 },
{ -9509, 10, -4 },
{ 3538, 10, -4 },
{ -14509, 10, -4 },
{ 5491, 10, -4 },
{ -12556, 10, -4 },
{ -4509, 10, -4 },
{ 491, 10, -4 },
{ -9509, 10, -4 },
{ 10491, 10, -4 },
{ -24924, 10, -4 },
{ -14578, 10, -4 },
{ 4566, 10, -4 },
{ -30202, 10, -4 },
{ 5491, 10, -4 },
{ -24994, 10, -4 },
{ -8937, 10, -4 },
{ -3534, 10, -4 },
{ -30491, 10, -4 },
{ -14216, 10, -4 },
{ 22832, 10, -4 },
{ 491, 10, -4 },
{ 15491, 10, -4 },
{ -25066, 10, -4 },
{ 5491, 10, -4 },
{ 20491, 10, -4 },
{ 29536, 10, -4 },
{ 15491, 10, -4 },
{ -10606, 10, -4 },
{ 30491, 10, -4 },
{ 15491, 10, -4 },
{ -17961, 10, -4 },
{ -18702, 10, -4 },
{ 1024, 10, -3 },
{ 1024, 10, -3 },
{ -18226, 10, -4 },
{ -15649, 10, -4 },
{ -8656, 10, -4 },
{ -362, 10, -4 },
{ 6691, 10, -4 },
{ 10491, 10, -4 },
{ 16691, 10, -4 },
{ 10491, 10, -4 },
{ -30728, 10, -4 },
{ -23769, 10, -4 },
{ -34962, 10, -4 },
{ -34931, 10, -4 },
{ -427, 10, -3 },
{ -4116, 10, -4 },
{ -6242, 10, -4 },
{ -9497, 10, -4 },
{ -36691, 10, -4 },
{ -8363, 10, -4 },
{ -1523, 10, -3 },
{ -5709, 10, -4 },
{ 18591, 10, -4 },
{ 2391, 10, -4 },
{ 26691, 10, -4 },
{ 34136, 10, -4 },
{ 33693, 10, -4 },
{ 24936, 10, -4 },
{ -14242, 10, -4 },
{ -15628, 10, -4 },
{ -6971, 10, -4 },
{ 30491, 10, -4 },
{ 36691, 10, -4 },
{ 30491, 10, -4 },
{ 2086, 10, -3 },
{ 12391, 10, -4 },
{ 10122, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
14,
21,
21,
28,
29,
31,
32
},
aid2 {
16,
38,
1,
39,
21,
28,
29,
31,
32,
34,
34
}
}
}
}
}
},
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 { 102, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 7
},
{
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 '00000371F07A38000000000000000000000000000001800000003060
81000000000060810000001E00000000000F4CA1980632C8830004008802A4D248028200002102
000888014864C8082032C0919586200865800048C90798C8F08F88000000000000009000040000
20000180000C000000'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 "[(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-m
ethoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]p
henanthren-17-yl] acetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "acetic acid
[(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxy-1-oxoethyl)-
13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-
yl] ester"
},
{
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 "[(8S,11R,13S,14S,17R)-1
1-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,
12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate"
},
{
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 "[(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-m
ethoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]p
henanthren-17-yl] acetate"
},
{
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 "[(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-m
ethoxyethanoyl)-13-methyl-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocy
clopenta[a]phenanthren-17-yl] ethanoate"
},
{
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 "acetic acid
[(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-3-keto-17-(2-methoxyacetyl
)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]
ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-2
5-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4
/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JVBGZFRPTRKSBB-MJBQOYBXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "505.28282334"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H39NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "505.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C
)C)C)C(=O)COC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C
@@H]23)C5=CC=C(C=C5)N(C)C)C)C(=O)COC"
},
{
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 { 729, 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 "505.28282334"
}
},
count {
heavy-atom 37,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}