PC-Compounds ::= {
{
id {
id cid 44246524
},
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,
90,
91,
92,
93,
94,
95
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
44,
45
},
aid2 {
15,
27,
14,
36,
24,
69,
33,
41,
41,
44,
42,
92,
43,
93,
45,
94,
46,
95,
46,
18,
25,
28,
13,
17,
18,
19,
15,
21,
22,
15,
16,
20,
47,
17,
24,
48,
49,
50,
23,
51,
20,
52,
53,
54,
55,
25,
56,
57,
26,
27,
26,
58,
59,
29,
31,
60,
61,
32,
33,
30,
62,
63,
38,
39,
40,
34,
35,
64,
65,
66,
67,
37,
68,
37,
35,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
42,
87,
43,
88,
45,
89,
45,
46,
90,
91
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 17,
bottom 18,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 15,
bottom 21,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 15,
bottom 16,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 13,
bottom 14,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 17,
bottom 24,
below 48,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 11,
top 12,
bottom 23,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 16,
bottom 29,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 41,
above 4,
top 5,
bottom 42,
below 87,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 6,
top 41,
bottom 43,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 7,
top 42,
bottom 45,
below 89,
parity any,
type tetrahedral
},
tetrahedral {
center 44,
above 5,
top 45,
bottom 46,
below 90,
parity any,
type tetrahedral
},
tetrahedral {
center 45,
above 8,
top 43,
bottom 44,
below 91,
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,
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,
90,
91,
92,
93,
94,
95
},
conformers {
{
x {
{ 88622, 10, -4 },
{ 111501, 10, -4 },
{ 9858, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 77029, 10, -4 },
{ 85387, 10, -4 },
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{ 102104, 10, -4 },
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{ 9637, 10, -3 },
{ 6771, 10, -3 },
{ 68671, 10, -4 },
{ 77029, 10, -4 },
{ 8277, 10, -3 },
{ 106291, 10, -4 },
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{ 86382, 10, -4 },
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{ 5135, 10, -3 },
{ 4269, 10, -3 },
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{ 108209, 10, -4 },
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{ 3732, 10, -3 },
{ 7404, 10, -3 },
{ 5672, 10, -3 },
{ 3403, 10, -3 },
{ 2, 10, 0 }
},
y {
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{ -12873, 10, -4 },
{ -23773, 10, -4 },
{ -23773, 10, -4 },
{ -43773, 10, -4 },
{ -53773, 10, -4 },
{ -43773, 10, -4 },
{ -28773, 10, -4 },
{ -13773, 10, -4 },
{ 29658, 10, -4 },
{ 15181, 10, -4 },
{ 553, 10, -3 },
{ 553, 10, -3 },
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{ 14771, 10, -4 },
{ 20007, 10, -4 },
{ 20007, 10, -4 },
{ 15181, 10, -4 },
{ 10355, 10, -4 },
{ 704, 10, -4 },
{ 15181, 10, -4 },
{ -312, 10, -3 },
{ 26281, 10, -4 },
{ 553, 10, -3 },
{ -8947, 10, -4 },
{ 37846, 10, -4 },
{ -4379, 10, -4 },
{ 46912, 10, -4 },
{ -3601, 10, -4 },
{ 704, 10, -4 },
{ -13773, 10, -4 },
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{ 52653, 10, -4 },
{ 18798, 10, -4 },
{ -8947, 10, -4 },
{ -5639, 10, -4 },
{ -143, 10, -2 },
{ 1033, 10, -4 },
{ -28773, 10, -4 },
{ -38773, 10, -4 },
{ -43773, 10, -4 },
{ -28773, 10, -4 },
{ -38773, 10, -4 },
{ -23773, 10, -4 },
{ -3513, 10, -4 },
{ 5759, 10, -4 },
{ 14917, 10, -4 },
{ 20971, 10, -4 },
{ 2141, 10, -3 },
{ 24756, 10, -4 },
{ 24756, 10, -4 },
{ 14105, 10, -4 },
{ 21007, 10, -4 },
{ 9255, 10, -4 },
{ 14752, 10, -4 },
{ 21007, 10, -4 },
{ 14104, 10, -4 },
{ 31971, 10, -4 },
{ 23479, 10, -4 },
{ 33458, 10, -4 },
{ 41398, 10, -4 },
{ 47984, 10, -4 },
{ 2591, 10, -4 },
{ -39, 10, -2 },
{ -9794, 10, -4 },
{ 3804, 10, -4 },
{ -17082, 10, -4 },
{ 57409, 10, -4 },
{ 62863, 10, -4 },
{ 57734, 10, -4 },
{ 48272, 10, -4 },
{ 17722, 10, -4 },
{ 24904, 10, -4 },
{ 19875, 10, -4 },
{ -12047, 10, -4 },
{ -1179, 10, -3 },
{ -642, 10, -3 },
{ 512, 10, -4 },
{ -13519, 10, -4 },
{ -2045, 10, -3 },
{ -15081, 10, -4 },
{ -418, 10, -3 },
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{ 6247, 10, -4 },
{ -31873, 10, -4 },
{ -44973, 10, -4 },
{ -46873, 10, -4 },
{ -22573, 10, -4 },
{ -35673, 10, -4 },
{ -40673, 10, -4 },
{ -56873, 10, -4 },
{ -49973, 10, -4 },
{ -25673, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wavy,
wavy,
wavy,
wedge-down,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-down,
wavy,
wavy,
wedge-down
},
aid1 {
12,
13,
14,
15,
16,
18,
22,
22,
24,
26,
27,
32,
33,
41,
42,
43,
44,
45
},
aid2 {
19,
21,
16,
1,
17,
51,
26,
27,
3,
32,
33,
37,
37,
4,
6,
7,
46,
8
}
}
}
}
}
},
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 { 124, 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 "2021.10.14"
},
value ival 11
},
{
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 5
},
{
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 8
},
{
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 '00000371F07E3C000000000000000000000018000001200000003C68
C1830000160048F10000001E00000800000F7CF19807320E83000600880220D208020208002020
000888014E88881D363684B11FA67822A5E0118FA807FAFCFF4FA000010000184000D000068000
348000000000000000'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,5R)-6-[[(2S,6R)-5-(cyclopropylmethyl)-16-(1-hydroxy-1,
2,2-trimethyl-propyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.
012,20]icosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-ca
rboxylic acid"
},
{
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,5R)-6-[[(2S,6R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,
3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.
012,20]eicosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic
acid"
},
{
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,5R)-6-[[(2S,6R)-5-(cyclopr
opylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexac
yclo[13.2.2.12,8.01,6.02,14.012,20
]icosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"
},
{
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,5R)-6-[[(2S,6R)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,
3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.
012,20]icosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic
acid"
},
{
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,5R)-6-[[(2S,6R)-5-(cyclopropylmethyl)-16-(3,3-dimethyl
-2-oxidanyl-butan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,1
4.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxy
lic acid"
},
{
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,5R)-6-[[(2S,6R)-5-(cyclopropylmethyl)-16-(1-hydroxy-1,
2,2-trimethyl-propyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.
012,20]eicosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-c
arboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C35H49NO10/c1-31(2,3)32(4,42)20-15-33-10-11-35(20
,43-5)30-34(33)12-13-36(16-17-6-7-17)21(33)14-18-8-9-19(26(46-30)22(18)34)44-2
9-25(39)23(37)24(38)27(45-29)28(40)41/h8-9,17,20-21,23-25,27,29-30,37-39,42H,6
-7,10-16H2,1-5H3,(H,40,41)/t20?,21-,23?,24+,25-,27?,29?,30?,32?,33?,34+,35?/m1
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CZULHKGIAJASAA-WJVLGYIRSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 11, 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 "643.33564676"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H49NO10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "643.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC7C(C(
C(C(O7)C(=O)O)O)O)O)O4)CC8CC8)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C(C)(C1CC23CCC1(C4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C
6)OC7[C@@H](C([C@@H](C(O7)C(=O)O)O)O)O)O4)CC8CC8)OC)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 { 158, 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 "643.33564676"
}
},
count {
heavy-atom 46,
atom-chiral 12,
atom-chiral-def 4,
atom-chiral-undef 8,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}