PC-Compounds ::= {
{
id {
id cid 337313
},
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,
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60,
61,
62,
63,
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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 {
cl,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
43,
43,
43,
44,
44,
45,
45
},
aid2 {
42,
10,
14,
11,
66,
15,
26,
20,
30,
23,
72,
27,
82,
21,
34,
68,
11,
12,
17,
22,
11,
14,
15,
16,
13,
21,
25,
18,
20,
46,
23,
47,
19,
48,
18,
49,
50,
19,
51,
52,
53,
54,
55,
56,
24,
57,
24,
58,
59,
60,
26,
61,
28,
62,
63,
64,
36,
65,
29,
31,
32,
32,
34,
30,
33,
67,
38,
39,
33,
37,
69,
35,
70,
71,
41,
40,
42,
43,
44,
40,
45,
73,
74,
75,
76,
77,
78,
79,
80,
42,
81,
83,
84,
85,
86,
87,
88,
89
},
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,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 11,
top 12,
bottom 17,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 11,
bottom 14,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 9,
bottom 10,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 21,
bottom 13,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 18,
bottom 20,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 23,
bottom 10,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 19,
bottom 10,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 13,
bottom 24,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 6,
top 26,
bottom 14,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 23,
bottom 36,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 7,
top 29,
bottom 31,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 27,
top 30,
bottom 33,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 27,
top 37,
bottom 33,
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89
},
conformers {
{
x {
{ 2, 10, 0 },
{ 95249, 10, -4 },
{ 93136, 10, -4 },
{ 89074, 10, -4 },
{ 71759, 10, -4 },
{ 116178, 10, -4 },
{ 40216, 10, -4 },
{ 49849, 10, -4 },
{ 73959, 10, -4 },
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{ 2153, 10, -4 },
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{ -1696, 10, -3 },
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{ 1438, 10, -4 },
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{ 38579, 10, -4 },
{ -50418, 10, -4 },
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{ -56947, 10, -4 },
{ -50952, 10, -4 },
{ -40219, 10, -4 },
{ 59136, 10, -4 },
{ 5351, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
wedge-up,
aromatic,
wedge-up,
wavy,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
11,
12,
13,
14,
15,
20,
21,
23,
24,
26,
27,
28,
28,
29,
31,
32,
34,
35,
41
},
aid2 {
21,
34,
22,
2,
3,
25,
46,
47,
48,
57,
24,
6,
28,
36,
7,
32,
34,
67,
69,
35,
41,
42,
42
}
}
}
}
}
},
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 { 142, 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 6
},
{
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 4
},
{
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 1
},
{
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 '00000371F07E38000400000000000000000012006001E20000003460
C18204801E2478D1F000001E02100800000F5EA19E2232C0F2C99600A003246244008280202107
20009920306E98093662C1B39986700867D001CBF807F0F0FF0F8C00026002130000D80006D004
368001A1000D000000'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 "(1S,2R,5S,6R,8S,9S,10R,12S,15R,16S,25R,27S)-21-chloro-10-i
sopropenyl-15,16,33,33-tetramethyl-24-methylene-7,11,32-trioxa-18-azadecacyclo
[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31)
,19,21,29-tetraene-5,9,28-triol"
},
{
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 "(1S,2R,5S,6R,8S,9S,10R,12S,15R,16S,25R,27S)-21-chloro-15,1
6,33,33-tetramethyl-24-methylene-10-(1-methylethenyl)-7,11,32-trioxa-18-azadec
acyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-
17(31),19,21,29-tetraene-5,9,28-triol"
},
{
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 "(1S,2R,5S,6R,8S,9S
I>,10R,12S,15R,16S,25R,27S)-21-chlor
o-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-a
zadecacyclo[25.4.2.02,16.05,15.06,8.06,1
2.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol"
},
{
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 "(1S,2R,5S,6R,8S,9S,10R,12S,15R,16S,25R,27S)-21-chloro-15,1
6,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadeca
cyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-1
7(31),19,21,29-tetraene-5,9,28-triol"
},
{
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 "(1S,2R,5S,6R,8S,9S,10R,12S,15R,16S,25R,27S)-21-chloranyl-1
5,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azad
ecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriacont
a-17(31),19,21,29-tetraene-5,9,28-triol"
},
{
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 "(1S,2R,5S,6R,8S,9S,10R,12S,15R,16S,25R,27S)-21-chloro-10-i
sopropenyl-15,16,33,33-tetramethyl-24-methylene-7,11,32-trioxa-18-azadecacyclo
[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31)
,19,21,29-tetraene-5,9,28-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28
)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(
3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,
8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31-,33+,34+,35-,36?,37+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JDUWHZOLEDOQSR-JHMXYHNCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "633.2857158"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C37H44ClNO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "634.2"
},
{
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)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C7C5OC(C8CC9C8(C1
=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)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@@H]1[C@@H]([C@H]2[C@]3(O2)[C@@H](O1)CC[C@]4([C@]3
(CC[C@@H]5[C@@]4(C6=C7[C@H]5OC([C@H]8C[C@H]9C8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)
C)C)O)C)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 { 108, 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 "633.2857158"
}
},
count {
heavy-atom 45,
atom-chiral 13,
atom-chiral-def 12,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}