PC-Compounds ::= {
{
id {
id cid 166576
},
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
},
element {
cl,
o,
o,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20
},
aid2 {
20,
9,
44,
21,
5,
6,
10,
22,
8,
9,
15,
7,
13,
23,
11,
12,
24,
11,
25,
26,
14,
27,
14,
28,
29,
30,
31,
17,
18,
32,
16,
33,
34,
35,
36,
37,
38,
39,
17,
40,
41,
20,
19,
42,
43,
21,
45,
46,
21
},
order {
single,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 10,
bottom 6,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 9,
bottom 8,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 7,
bottom 13,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 11,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 14,
bottom 5,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 18,
bottom 17,
below 32,
parity counterclockwise,
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
},
conformers {
{
x {
{ 38114, 10, -4 },
{ 865, 10, -2 },
{ 2, 10, 0 },
{ 73931, 10, -4 },
{ 73931, 10, -4 },
{ 65271, 10, -4 },
{ 5661, 10, -3 },
{ 65271, 10, -4 },
{ 83393, 10, -4 },
{ 83393, 10, -4 },
{ 5661, 10, -3 },
{ 4751, 10, -3 },
{ 65431, 10, -4 },
{ 89229, 10, -4 },
{ 73931, 10, -4 },
{ 56451, 10, -4 },
{ 4743, 10, -3 },
{ 38242, 10, -4 },
{ 28763, 10, -4 },
{ 38076, 10, -4 },
{ 2868, 10, -3 },
{ 7483, 10, -3 },
{ 72664, 10, -4 },
{ 63972, 10, -4 },
{ 69256, 10, -4 },
{ 61285, 10, -4 },
{ 79018, 10, -4 },
{ 80883, 10, -4 },
{ 88767, 10, -4 },
{ 5449, 10, -3 },
{ 50504, 10, -4 },
{ 47674, 10, -4 },
{ 67612, 10, -4 },
{ 71523, 10, -4 },
{ 93838, 10, -4 },
{ 93838, 10, -4 },
{ 80131, 10, -4 },
{ 73931, 10, -4 },
{ 67731, 10, -4 },
{ 52478, 10, -4 },
{ 6046, 10, -3 },
{ 42324, 10, -4 },
{ 34343, 10, -4 },
{ 92566, 10, -4 },
{ 26718, 10, -4 },
{ 22647, 10, -4 }
},
y {
{ -27406, 10, -4 },
{ 26128, 10, -4 },
{ -16948, 10, -4 },
{ 3575, 10, -4 },
{ 13575, 10, -4 },
{ -1425, 10, -4 },
{ 3575, 10, -4 },
{ 18575, 10, -4 },
{ 16623, 10, -4 },
{ 528, 10, -4 },
{ 13575, 10, -4 },
{ -1493, 10, -4 },
{ -1184, 10, -3 },
{ 8575, 10, -4 },
{ 23575, 10, -4 },
{ -17117, 10, -4 },
{ -11909, 10, -4 },
{ 4148, 10, -4 },
{ -1132, 10, -4 },
{ -17406, 10, -4 },
{ -11982, 10, -4 },
{ -4877, 10, -4 },
{ -5618, 10, -4 },
{ 7825, 10, -4 },
{ 23325, 10, -4 },
{ 23325, 10, -4 },
{ 21016, 10, -4 },
{ -5141, 10, -4 },
{ -2564, 10, -4 },
{ 19401, 10, -4 },
{ 12499, 10, -4 },
{ 7005, 10, -4 },
{ -17644, 10, -4 },
{ -10685, 10, -4 },
{ 4428, 10, -4 },
{ 12723, 10, -4 },
{ 23575, 10, -4 },
{ 29775, 10, -4 },
{ 23575, 10, -4 },
{ -21877, 10, -4 },
{ -21846, 10, -4 },
{ 8814, 10, -4 },
{ 8968, 10, -4 },
{ 27406, 10, -4 },
{ 4721, 10, -4 },
{ -2146, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
4,
5,
6,
7,
9,
12
},
aid2 {
22,
15,
23,
24,
2,
32
}
}
}
}
}
},
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 { 511, 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 2
},
{
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 '00000371E07830000400000000000000000000000001800000003060
80000000000060C00000001A02000800000F16A080020200000002008802805000000000002000
0000080100024840101201000000400004800008010388C8F08F80000000000000008000040000
20000080000C000000'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,17S)-4-chloro-17-hydroxy-13-methyl-2,6,
7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one"
},
{
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,17S)-4-chloro-17-hydroxy-13-methyl-2,6,
7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one"
},
{
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,17S)-4-chloro-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahyd
ro-1H-cyclopenta[a]phenanthren-3-one"
},
{
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,17S)-4-chloro-17-hydroxy-13-methyl-2,6,
7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one"
},
{
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,17S)-4-chloranyl-13-methyl-17-oxidanyl-
2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one"
},
{
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,17S)-4-chloro-17-hydroxy-13-methyl-2,6,
7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H25ClO2/c1-18-9-8-11-10-4-6-15(20)17(19)13(10)
3-2-12(11)14(18)5-7-16(18)21/h10-12,14,16,21H,2-9H2,1H3/t10-,11-,12-,14+,16+,1
8+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OZDDFAQVVGFDJP-YGRHGMIBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "308.1543077"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H25ClO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "308.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2O)CCC4=C(C(=O)CCC34)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[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CC[C@H]
34)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 { 373, 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 "308.1543077"
}
},
count {
heavy-atom 21,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}