PC-Compounds ::= {
{
id {
id cid 66435
},
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
},
element {
p,
o,
o,
o,
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,
1,
1,
1,
2,
3,
4,
6,
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,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
23
},
aid2 {
2,
3,
4,
5,
11,
47,
48,
24,
49,
8,
11,
12,
17,
9,
13,
25,
10,
16,
26,
14,
18,
27,
15,
28,
14,
29,
30,
15,
31,
32,
33,
34,
35,
36,
19,
37,
38,
39,
40,
41,
20,
21,
20,
42,
43,
22,
23,
44,
24,
45,
24,
46
},
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 11,
bottom 12,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 9,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 16,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 18,
bottom 14,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 15,
bottom 7,
below 28,
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
},
conformers {
{
x {
{ 101642, 10, -4 },
{ 91857, 10, -4 },
{ 111427, 10, -4 },
{ 9958, 10, -3 },
{ 103704, 10, -4 },
{ 25357, 10, -4 },
{ 79288, 10, -4 },
{ 79288, 10, -4 },
{ 70628, 10, -4 },
{ 61968, 10, -4 },
{ 8875, 10, -3 },
{ 70628, 10, -4 },
{ 8875, 10, -3 },
{ 61968, 10, -4 },
{ 94586, 10, -4 },
{ 70789, 10, -4 },
{ 79288, 10, -4 },
{ 52868, 10, -4 },
{ 61808, 10, -4 },
{ 52787, 10, -4 },
{ 43599, 10, -4 },
{ 43433, 10, -4 },
{ 3412, 10, -3 },
{ 34037, 10, -4 },
{ 80188, 10, -4 },
{ 78022, 10, -4 },
{ 69329, 10, -4 },
{ 94875, 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 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 43719, 10, -4 },
{ 43457, 10, -4 },
{ 28787, 10, -4 },
{ 113353, 10, -4 },
{ 93687, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 16943, 10, -4 },
{ 1488, 10, -3 },
{ 19005, 10, -4 },
{ 26728, 10, -4 },
{ 7158, 10, -4 },
{ -28195, 10, -4 },
{ 2328, 10, -4 },
{ -7672, 10, -4 },
{ -12672, 10, -4 },
{ -7672, 10, -4 },
{ 5375, 10, -4 },
{ 7328, 10, -4 },
{ -10719, 10, -4 },
{ 2328, 10, -4 },
{ -2672, 10, -4 },
{ -23087, 10, -4 },
{ 12328, 10, -4 },
{ -1274, 10, -3 },
{ -28365, 10, -4 },
{ -23157, 10, -4 },
{ -71, 10, -2 },
{ -28654, 10, -4 },
{ -12379, 10, -4 },
{ -23229, 10, -4 },
{ -16124, 10, -4 },
{ -16865, 10, -4 },
{ -3422, 10, -4 },
{ 6337, 10, -4 },
{ 12077, 10, -4 },
{ 12077, 10, -4 },
{ -16388, 10, -4 },
{ -13812, 10, -4 },
{ 8154, 10, -4 },
{ 1251, 10, -4 },
{ -6819, 10, -4 },
{ 1475, 10, -4 },
{ -28891, 10, -4 },
{ -21932, 10, -4 },
{ 12328, 10, -4 },
{ 18528, 10, -4 },
{ 12328, 10, -4 },
{ -33124, 10, -4 },
{ -33094, 10, -4 },
{ -901, 10, -4 },
{ -34854, 10, -4 },
{ -9217, 10, -4 },
{ 24898, 10, -4 },
{ 28654, 10, -4 },
{ -25075, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
11,
18,
18,
20,
21,
22,
23
},
aid2 {
17,
25,
26,
27,
2,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 534, 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 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 3
},
{
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 '00000371E07838020000000000000000000000000001800000003060
C0000000000060C10000001A00000820000F14A098023206800003108042204200800200002020
0008880006088808262282111280700024C01108980780C0F00FA000010000100000C000060000
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,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,
15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dihydrogen phosphate"
},
{
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,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,
15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dihydrogen phosphate"
},
{
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,13S,14S,17S)-3-
hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-
17-yl] dihydrogen phosphate"
},
{
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,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,
15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dihydrogen phosphate"
},
{
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,13S,14S,17S)-13-methyl-3-oxidanyl-6,7,8,9,11,12,14
,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dihydrogen phosphate"
},
{
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,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,
15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] dihydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H25O5P/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-
15(14)16(18)6-7-17(18)23-24(20,21)22/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H2,20,21
,22)/t14-,15-,16+,17+,18+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BBWXLCKRYRQQPL-ZBRFXRBCSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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 "352.14396089"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H25O5P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "352.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC12CCC3C(C1CCC2OP(=O)(O)O)CCC4=C3C=CC(=C4)O"
},
{
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]2OP(=O)(O)O)CCC4=C3C=C
C(=C4)O"
},
{
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 { 87, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "352.14396089"
}
},
count {
heavy-atom 24,
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
}
}
}