PC-Compounds ::= {
{
id {
id cid 65886
},
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
},
element {
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
20,
21,
21
},
aid2 {
12,
22,
20,
44,
45,
5,
6,
11,
23,
8,
12,
14,
7,
15,
24,
9,
10,
25,
9,
26,
27,
28,
29,
16,
17,
19,
13,
30,
31,
13,
32,
33,
34,
35,
36,
18,
37,
18,
20,
38,
39,
40,
41,
21,
42,
22,
22,
43
},
order {
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,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 11,
bottom 6,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 12,
bottom 8,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 7,
bottom 15,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 9,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 16,
bottom 17,
below 19,
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
},
conformers {
{
x {
{ 865, 10, -2 },
{ 2, 10, 0 },
{ 38114, 10, -4 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 83393, 10, -4 },
{ 83393, 10, -4 },
{ 89229, 10, -4 },
{ 73931, 10, -4 },
{ 65431, 10, -4 },
{ 4743, 10, -3 },
{ 47587, 10, -4 },
{ 56451, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 70836, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 56475, 10, -4 },
{ 38361, 10, -4 },
{ 2343, 10, -3 },
{ 32757, 10, -4 },
{ 43496, 10, -4 }
},
y {
{ 28327, 10, -4 },
{ -14748, 10, -4 },
{ -25207, 10, -4 },
{ 5775, 10, -4 },
{ 15775, 10, -4 },
{ 775, 10, -4 },
{ 5775, 10, -4 },
{ 20775, 10, -4 },
{ 15775, 10, -4 },
{ 706, 10, -4 },
{ 2728, 10, -4 },
{ 18822, 10, -4 },
{ 10775, 10, -4 },
{ 25775, 10, -4 },
{ -964, 10, -3 },
{ -971, 10, -3 },
{ 10706, 10, -4 },
{ -14918, 10, -4 },
{ 6347, 10, -4 },
{ -15207, 10, -4 },
{ 1068, 10, -4 },
{ -9782, 10, -4 },
{ -2677, 10, -4 },
{ -3418, 10, -4 },
{ 10025, 10, -4 },
{ 25524, 10, -4 },
{ 25524, 10, -4 },
{ 21601, 10, -4 },
{ 14698, 10, -4 },
{ -2942, 10, -4 },
{ -365, 10, -4 },
{ 6628, 10, -4 },
{ 14922, 10, -4 },
{ 25775, 10, -4 },
{ 31975, 10, -4 },
{ 25775, 10, -4 },
{ -12678, 10, -4 },
{ 10658, 10, -4 },
{ 16906, 10, -4 },
{ 10754, 10, -4 },
{ -21118, 10, -4 },
{ 12546, 10, -4 },
{ 423, 10, -3 },
{ -28327, 10, -4 },
{ -28286, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
4,
5,
6,
7,
10
},
aid2 {
23,
14,
24,
25,
17
}
}
}
}
}
},
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 { 671, 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 "2021.10.14"
},
value ival 3
},
{
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 1
},
{
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 0
},
{
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 '00000371E07A30000000000000000000000000000001800000003040
80000000000060800000001E00100000000F0C8180000200004000008802A45240000000002000
000808018000480800120001000000000080000881830888C08F80000000000000008000040000
200000000008000000'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 "(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-9,11,12,14,15,1
6-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione"
},
{
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 "(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-9,11,12,14,15,1
6-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione"
},
{
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 "(8R,9S,10R,13S,14S)-4-a
mino-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanth
rene-3,17-dione"
},
{
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 "(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-9,11,12,14,15,1
6-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione"
},
{
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 "(8R,9S,10R,13S,14S)-4-azanyl-10,13-dimethyl-9,11,12,14,15,
16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione"
},
{
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 "(8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-9,11,12,14,15,1
6-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H23NO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-
5-6-16(22)19(12,2)9-7-13(11)18/h3-4,8,10-13H,5-7,9,20H2,1-2H3/t11-,12-,13-,18+
,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DAKHYLIFCYPHQW-KZQROQTASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 25, 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 "297.172878976"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H23NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "297.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2=O)C=CC4=C(C(=O)C=CC34C)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=C(C(=O)C=C[C@]34C
)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 602, 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 "297.172878976"
}
},
count {
heavy-atom 22,
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
}
}
}