PC-Compounds ::= {
{
id {
id cid 70250260
},
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
c,
c,
c,
c,
c,
c,
c,
c,
b,
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,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
39,
39,
40,
40,
41,
41,
41,
42,
43,
43,
43
},
aid2 {
17,
44,
20,
70,
21,
71,
27,
72,
30,
75,
33,
37,
35,
38,
44,
79,
44,
80,
37,
41,
38,
39,
84,
40,
88,
42,
89,
16,
17,
24,
45,
19,
21,
46,
18,
25,
22,
23,
31,
20,
27,
30,
26,
29,
22,
47,
48,
49,
28,
34,
50,
26,
51,
52,
28,
53,
54,
55,
56,
32,
57,
58,
59,
33,
60,
61,
62,
63,
64,
65,
66,
33,
67,
68,
69,
35,
36,
73,
74,
38,
76,
39,
77,
40,
78,
42,
81,
42,
43,
82,
83,
85,
86,
87
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 15,
above 16,
top 24,
bottom 17,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 19,
bottom 21,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 15,
bottom 18,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 17,
top 23,
bottom 22,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 16,
top 27,
bottom 20,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 19,
bottom 26,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 16,
bottom 22,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 18,
top 34,
bottom 28,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 4,
top 19,
bottom 32,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 6,
top 32,
bottom 29,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 6,
top 39,
bottom 10,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 12,
top 37,
bottom 40,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 13,
top 39,
bottom 42,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 10,
top 43,
bottom 42,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 14,
top 41,
bottom 40,
below 83,
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89
},
conformers {
{
x {
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{ 77901, 10, -4 },
{ 41701, 10, -4 },
{ 40887, 10, -4 },
{ 41777, 10, -4 },
{ 6001, 10, -3 },
{ 41621, 10, -4 },
{ 94982, 10, -4 },
{ 86264, 10, -4 },
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{ 6001, 10, -3 },
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{ 6026, 10, -3 },
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{ 51662, 10, -4 },
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{ 7814, 10, -3 },
{ 76327, 10, -4 },
{ 78261, 10, -4 },
{ 50761, 10, -4 },
{ 72241, 10, -4 },
{ 69386, 10, -4 },
{ 51619, 10, -4 },
{ 51624, 10, -4 },
{ 50635, 10, -4 },
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{ 2, 10, 0 },
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{ 3732, 10, -3 },
{ 2, 10, 0 }
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y {
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{ 3, 10, -1 },
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{ 16741, 10, -4 },
{ 31708, 10, -4 },
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{ 36623, 10, -4 },
{ -1734, 10, -4 },
{ 5607, 10, -3 },
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{ -56561, 10, -4 },
{ 19862, 10, -4 },
{ 34828, 10, -4 },
{ -58461, 10, -4 },
{ -34161, 10, -4 },
{ -56561, 10, -4 },
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{ -29992, 10, -4 },
{ -32261, 10, -4 },
{ -40731, 10, -4 },
{ -68461, 10, -4 },
{ -52261, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
15,
16,
17,
18,
19,
20,
21,
23,
27,
33,
37,
39,
40,
41,
42
},
aid2 {
45,
46,
1,
31,
30,
2,
3,
34,
4,
6,
6,
12,
13,
43,
14
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 116, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 14
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F2783C000000000000000000000000000001820000003460
C1000000000060C00000081A00000800000F54B08003020800000600880220D208000000002000
000008000000481114020021002250000580000F2103C0E0FC0F8000000000000000C200061000
30000180000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11-trihydroxy-10
-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-
trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dode
cahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11-trihydroxy-10
-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[[(2R,3R,4R,5R,6S)-3,4,5
-trihydroxy-6-methyl-2-oxanyl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H
-cyclopenta[a]phenanthren-14-yl]oxyboronic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1R,3S,5S,8R,9S,10R
,11R,13R,14S,17R)-1,5,11-trihydroxy-10-(hydrox
ymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8
,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboro
nic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11-trihydroxy-10
-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-
trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-c
yclopenta[a]phenanthren-14-yl]oxyboronic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-10-(hydroxymethyl)-1
3-methyl-3-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,5,11
-tris(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,1
7-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11-trihydroxy-17
-(5-keto-2H-furan-3-yl)-13-methyl-10-methylol-3-[(2R,3R,4R,5R,6S)-3,4,5-trihyd
roxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydr
o-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H45BO14/c1-13-22(35)23(36)24(37)25(42-13)43-15
-8-19(33)28(12-31)21-17(3-5-27(28,38)9-15)29(44-30(39)40)6-4-16(14-7-20(34)41-
11-14)26(29,2)10-18(21)32/h7,13,15-19,21-25,31-33,35-40H,3-6,8-12H2,1-2H3/t13-
,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RIIFHFXHPNHHCM-HBYQJFLCSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "628.2902363"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H45BO14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "628.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "B(O)(O)OC12CCC(C1(CC(C3C2CCC4(C3(C(CC(C4)OC5C(C(C(C(O5)C)O
)O)O)O)CO)O)O)C)C6=CC(=O)OC6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "B(O)(O)O[C@]12CC[C@@H]([C@]1(C[C@H]([C@H]3[C@H]2CC[C@]4([C
@@]3([C@@H](C[C@@H](C4)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)CO)O)O)C
)C6=CC(=O)OC6"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 236, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "628.2902363"
}
},
count {
heavy-atom 44,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}