PC-Compounds ::= {
{
id {
id cid 3034026
},
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
},
element {
cl,
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,
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,
2,
2,
3,
4,
5,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26
},
aid2 {
19,
11,
47,
17,
21,
25,
52,
27,
8,
11,
13,
18,
9,
12,
28,
10,
16,
29,
15,
17,
30,
14,
21,
14,
31,
32,
17,
33,
34,
35,
36,
20,
22,
23,
19,
37,
38,
39,
40,
41,
20,
42,
24,
25,
43,
44,
45,
26,
46,
27,
48,
49,
50,
27,
51
},
order {
single,
single,
single,
double,
double,
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,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 11,
bottom 13,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 9,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 16,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 15,
bottom 17,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 7,
bottom 14,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 10,
top 20,
bottom 22,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 16,
bottom 20,
below 42,
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
},
conformers {
{
x {
{ 56489, 10, -4 },
{ 80319, 10, -4 },
{ 4795, 10, -3 },
{ 90465, 10, -4 },
{ 108722, 10, -4 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 83393, 10, -4 },
{ 83393, 10, -4 },
{ 65271, 10, -4 },
{ 89229, 10, -4 },
{ 4751, 10, -3 },
{ 65431, 10, -4 },
{ 5661, 10, -3 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 91493, 10, -4 },
{ 47587, 10, -4 },
{ 38242, 10, -4 },
{ 38076, 10, -4 },
{ 100622, 10, -4 },
{ 28763, 10, -4 },
{ 2868, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 51087, 10, -4 },
{ 53787, 10, -4 },
{ 47635, 10, -4 },
{ 41388, 10, -4 },
{ 38361, 10, -4 },
{ 84476, 10, -4 },
{ 381, 10, -2 },
{ 97146, 10, -4 },
{ 105074, 10, -4 },
{ 2343, 10, -3 },
{ 114382, 10, -4 }
},
y {
{ -29775, 10, -4 },
{ 2348, 10, -3 },
{ 15917, 10, -4 },
{ 29775, 10, -4 },
{ 21609, 10, -4 },
{ -19606, 10, -4 },
{ 10917, 10, -4 },
{ 917, 10, -4 },
{ -4083, 10, -4 },
{ 917, 10, -4 },
{ 13964, 10, -4 },
{ -213, 10, -3 },
{ 15917, 10, -4 },
{ 5917, 10, -4 },
{ -4151, 10, -4 },
{ -14498, 10, -4 },
{ 10917, 10, -4 },
{ 20917, 10, -4 },
{ -19775, 10, -4 },
{ -14567, 10, -4 },
{ 19828, 10, -4 },
{ 5848, 10, -4 },
{ 149, 10, -3 },
{ -20064, 10, -4 },
{ 15745, 10, -4 },
{ -379, 10, -3 },
{ -1464, 10, -3 },
{ -7535, 10, -4 },
{ -8276, 10, -4 },
{ 5167, 10, -4 },
{ -7799, 10, -4 },
{ -5222, 10, -4 },
{ 20667, 10, -4 },
{ 20667, 10, -4 },
{ 177, 10, -3 },
{ 10064, 10, -4 },
{ -20302, 10, -4 },
{ -13343, 10, -4 },
{ 20917, 10, -4 },
{ 27117, 10, -4 },
{ 20917, 10, -4 },
{ -22886, 10, -4 },
{ 5801, 10, -4 },
{ 12048, 10, -4 },
{ 5896, 10, -4 },
{ 7688, 10, -4 },
{ 28081, 10, -4 },
{ -26264, 10, -4 },
{ 10611, 10, -4 },
{ 11431, 10, -4 },
{ -628, 10, -4 },
{ 19078, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
7,
8,
9,
10,
11,
15,
19
},
aid2 {
18,
28,
29,
30,
2,
22,
1
}
}
}
}
}
},
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 { 8, 10, 2 }
},
{
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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07838000400000000000000000000000001800000003060
80000000000060C00000001A02000800000F47A080420200000002008802A05200020000002000
000808014002480010120101000040000580000801838ACAF0AF80000000000000008800044000
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 "(6S,8S,9S,10R,13S,14S,17R)-6-chloro-17-hydroxy-17-(2-hydro
xyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren
e-3,11-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 "(6S,8S,9S,10R,13S,14S,17R)-6-chloro-17-hydroxy-17-(2-hydro
xy-1-oxoethyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenan
threne-3,11-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 "(6S,8S,9S,10R,13S,14
S,17R)-6-chloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,
8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-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 "(6S,8S,9S,10R,13S,14S,17R)-6-chloro-17-hydroxy-17-(2-hydro
xyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren
e-3,11-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 "(6S,8S,9S,10R,13S,14S,17R)-6-chloranyl-10,13-dimethyl-17-o
xidanyl-17-(2-oxidanylethanoyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phen
anthrene-3,11-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 "(6S,8S,9S,10R,13S,14S,17R)-6-chloro-17-glycoloyl-17-hydrox
y-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-q
uinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-
4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,23,27H,4,6,8
-10H2,1-2H3/t12-,13-,15-,18+,19-,20-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NPSLCOWKFFNQKK-ZPSUVKRCSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 14, 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 "392.1390516"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H25ClO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "392.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CC(C4=CC(=O)C=CC34C)Cl"
},
{
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(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H]
(C4=CC(=O)C=C[C@]34C)Cl"
},
{
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 { 917, 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 "392.1390516"
}
},
count {
heavy-atom 27,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}