PC-Compounds ::= {
{
id {
id cid 123976
},
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
},
element {
o,
o,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29
},
aid2 {
23,
66,
28,
75,
4,
7,
8,
15,
5,
10,
30,
6,
13,
31,
9,
11,
32,
12,
14,
33,
11,
34,
35,
16,
17,
19,
12,
36,
37,
38,
39,
40,
41,
18,
42,
43,
22,
24,
44,
45,
46,
47,
18,
20,
21,
48,
49,
50,
51,
52,
53,
23,
54,
55,
23,
56,
57,
25,
58,
59,
60,
61,
62,
63,
26,
64,
65,
27,
67,
68,
28,
29,
69,
70,
71,
72,
73,
74
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 7,
bottom 8,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 10,
bottom 5,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 6,
bottom 13,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 9,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 14,
bottom 12,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 17,
bottom 16,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 22,
bottom 24,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 21,
bottom 20,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 29,
bottom 28,
below 69,
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,
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
},
conformers {
{
x {
{ 25357, 10, -4 },
{ 130532, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 52868, 10, -4 },
{ 8875, 10, -3 },
{ 61968, 10, -4 },
{ 94586, 10, -4 },
{ 70789, 10, -4 },
{ 91857, 10, -4 },
{ 79288, 10, -4 },
{ 52787, 10, -4 },
{ 43599, 10, -4 },
{ 61808, 10, -4 },
{ 52945, 10, -4 },
{ 43433, 10, -4 },
{ 3412, 10, -3 },
{ 101642, 10, -4 },
{ 34037, 10, -4 },
{ 85179, 10, -4 },
{ 104749, 10, -4 },
{ 114534, 10, -4 },
{ 11764, 10, -3 },
{ 127425, 10, -4 },
{ 110962, 10, -4 },
{ 80188, 10, -4 },
{ 78022, 10, -4 },
{ 69329, 10, -4 },
{ 97148, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 72969, 10, -4 },
{ 7688, 10, -3 },
{ 93783, 10, -4 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 61832, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 101848, 10, -4 },
{ 10778, 10, -3 },
{ 34025, 10, -4 },
{ 89793, 10, -4 },
{ 81038, 10, -4 },
{ 80564, 10, -4 },
{ 104543, 10, -4 },
{ 98611, 10, -4 },
{ 2, 10, 0 },
{ 114739, 10, -4 },
{ 120672, 10, -4 },
{ 119567, 10, -4 },
{ 127631, 10, -4 },
{ 133564, 10, -4 },
{ 115577, 10, -4 },
{ 106821, 10, -4 },
{ 106347, 10, -4 },
{ 136599, 10, -4 }
},
y {
{ -39299, 10, -4 },
{ 38479, 10, -4 },
{ -8776, 10, -4 },
{ -18776, 10, -4 },
{ -23776, 10, -4 },
{ -18776, 10, -4 },
{ -5728, 10, -4 },
{ -3776, 10, -4 },
{ -23844, 10, -4 },
{ -21823, 10, -4 },
{ -8776, 10, -4 },
{ -13776, 10, -4 },
{ -34191, 10, -4 },
{ 3777, 10, -4 },
{ 1224, 10, -4 },
{ -3426, 10, -3 },
{ -18203, 10, -4 },
{ -39468, 10, -4 },
{ -13844, 10, -4 },
{ -39758, 10, -4 },
{ -23483, 10, -4 },
{ 5839, 10, -4 },
{ -34332, 10, -4 },
{ 1122, 10, -3 },
{ 15344, 10, -4 },
{ 17406, 10, -4 },
{ 26912, 10, -4 },
{ 28974, 10, -4 },
{ 34354, 10, -4 },
{ -27228, 10, -4 },
{ -27969, 10, -4 },
{ -14526, 10, -4 },
{ -441, 10, -3 },
{ 974, 10, -4 },
{ 974, 10, -4 },
{ -27492, 10, -4 },
{ -24915, 10, -4 },
{ -295, 10, -3 },
{ -9852, 10, -4 },
{ -17923, 10, -4 },
{ -9628, 10, -4 },
{ -39995, 10, -4 },
{ -33036, 10, -4 },
{ 967, 10, -3 },
{ 1224, 10, -4 },
{ 7424, 10, -4 },
{ 1224, 10, -4 },
{ -13537, 10, -4 },
{ -13383, 10, -4 },
{ -45668, 10, -4 },
{ -13892, 10, -4 },
{ -7645, 10, -4 },
{ -13797, 10, -4 },
{ -44517, 10, -4 },
{ -44486, 10, -4 },
{ -1763, 10, -3 },
{ -24497, 10, -4 },
{ -358, 10, -4 },
{ 4965, 10, -4 },
{ -40532, 10, -4 },
{ 1536, 10, -3 },
{ 15834, 10, -4 },
{ 7079, 10, -4 },
{ 21541, 10, -4 },
{ 16218, 10, -4 },
{ -36178, 10, -4 },
{ 1121, 10, -3 },
{ 16533, 10, -4 },
{ 32805, 10, -4 },
{ 22777, 10, -4 },
{ 281, 10, -2 },
{ 38495, 10, -4 },
{ 38969, 10, -4 },
{ 30214, 10, -4 },
{ 39758, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
3,
4,
5,
6,
7,
9,
14,
23,
27
},
aid2 {
15,
30,
31,
32,
33,
19,
24,
1,
29
}
}
}
}
}
},
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 { 612, 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 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 6
},
{
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 '00000371F07830000000000000000000000000000001800000003060
80000000000060800000001A00000800000F14A080020200000002008002204200000000002000
0000080000000800100200010000400004C00008000380C0F00F8000000000000000C000040000
200001000008000000'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 "(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5R)-6-hydroxy-1,5-dimet
hyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclope
nta[a]phenanthren-3-ol"
},
{
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 "(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylh
eptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclop
enta[a]phenanthren-3-ol"
},
{
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 "(3S,8S,9S,10R,13R,14
S,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,
13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]p
henanthren-3-ol"
},
{
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 "(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-hydroxy-6-methylh
eptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclop
enta[a]phenanthren-3-ol"
},
{
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 "(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,6R)-6-me
thyl-7-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cycl
openta[a]phenanthren-3-ol"
},
{
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 "(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5R)-6-hydroxy-1,5-dimet
hyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclope
nta[a]phenanthren-3-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-
8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9
-17H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FYHRJWMENCALJY-YSQMORBQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 71, 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 "402.349780706"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H46O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "402.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO"
},
{
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@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=
C4[C@@]3(CC[C@@H](C4)O)C)C)CO"
},
{
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 { 405, 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 "402.349780706"
}
},
count {
heavy-atom 29,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}