PC-Compounds ::= {
{
id {
id cid 6000
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
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
},
charge {
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
35,
35,
36,
37,
37,
38,
38,
38,
39,
39,
40,
40,
42,
43,
44,
44,
44,
45,
45,
45
},
aid2 {
17,
31,
21,
44,
20,
70,
28,
36,
34,
83,
41,
45,
9,
10,
15,
16,
24,
27,
38,
11,
13,
46,
12,
47,
48,
14,
17,
14,
49,
50,
18,
51,
52,
19,
53,
54,
55,
56,
57,
58,
20,
22,
23,
21,
59,
21,
28,
60,
32,
61,
25,
26,
62,
29,
35,
33,
63,
64,
30,
65,
66,
34,
30,
37,
67,
68,
39,
40,
34,
69,
42,
43,
36,
71,
41,
41,
72,
73,
74,
75,
42,
76,
43,
77,
78,
79,
80,
81,
82,
84,
85,
86
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 11,
bottom 13,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 8,
top 26,
bottom 25,
below 62,
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
},
conformers {
{
x {
{ 55268, 10, -4 },
{ 35436, 10, -4 },
{ 35436, 10, -4 },
{ 72341, 10, -4 },
{ 87228, 10, -4 },
{ 74368, 10, -4 },
{ 78502, 10, -4 },
{ 29386, 10, -4 },
{ 699, 10, -2 },
{ 78502, 10, -4 },
{ 61299, 10, -4 },
{ 699, 10, -2 },
{ 6733, 10, -3 },
{ 61299, 10, -4 },
{ 88502, 10, -4 },
{ 83502, 10, -4 },
{ 52697, 10, -4 },
{ 72296, 10, -4 },
{ 52697, 10, -4 },
{ 44096, 10, -4 },
{ 44096, 10, -4 },
{ 6733, 10, -3 },
{ 82228, 10, -4 },
{ 37015, 10, -4 },
{ 46337, 10, -4 },
{ 35404, 10, -4 },
{ 3108, 10, -3 },
{ 72296, 10, -4 },
{ 4803, 10, -3 },
{ 40402, 10, -4 },
{ 50302, 10, -4 },
{ 87194, 10, -4 },
{ 4037, 10, -3 },
{ 82228, 10, -4 },
{ 53966, 10, -4 },
{ 63288, 10, -4 },
{ 57353, 10, -4 },
{ 2, 10, 0 },
{ 4037, 10, -3 },
{ 55268, 10, -4 },
{ 64982, 10, -4 },
{ 35404, 10, -4 },
{ 50302, 10, -4 },
{ 35436, 10, -4 },
{ 76073, 10, -4 },
{ 76709, 10, -4 },
{ 84607, 10, -4 },
{ 80622, 10, -4 },
{ 73885, 10, -4 },
{ 65915, 10, -4 },
{ 6196, 10, -3 },
{ 62945, 10, -4 },
{ 88502, 10, -4 },
{ 94702, 10, -4 },
{ 88502, 10, -4 },
{ 78132, 10, -4 },
{ 86602, 10, -4 },
{ 88871, 10, -4 },
{ 52697, 10, -4 },
{ 6113, 10, -3 },
{ 85328, 10, -4 },
{ 29047, 10, -4 },
{ 31164, 10, -4 },
{ 29844, 10, -4 },
{ 2488, 10, -3 },
{ 29984, 10, -4 },
{ 37285, 10, -4 },
{ 45139, 10, -4 },
{ 93394, 10, -4 },
{ 30066, 10, -4 },
{ 52908, 10, -4 },
{ 5841, 10, -3 },
{ 22139, 10, -4 },
{ 14181, 10, -4 },
{ 17861, 10, -4 },
{ 3727, 10, -3 },
{ 61468, 10, -4 },
{ 29204, 10, -4 },
{ 53402, 10, -4 },
{ 41636, 10, -4 },
{ 35436, 10, -4 },
{ 29236, 10, -4 },
{ 93428, 10, -4 },
{ 69964, 10, -4 },
{ 7713, 10, -3 },
{ 82182, 10, -4 }
},
y {
{ 14109, 10, -4 },
{ 43601, 10, -4 },
{ 23669, 10, -4 },
{ -22206, 10, -4 },
{ -20356, 10, -4 },
{ -43747, 10, -4 },
{ 28669, 10, -4 },
{ -36377, 10, -4 },
{ 23703, 10, -4 },
{ 38601, 10, -4 },
{ 28669, 10, -4 },
{ 43567, 10, -4 },
{ 14109, 10, -4 },
{ 38601, 10, -4 },
{ 28669, 10, -4 },
{ 20008, 10, -4 },
{ 23703, 10, -4 },
{ 5507, 10, -4 },
{ 43567, 10, -4 },
{ 28669, 10, -4 },
{ 38601, 10, -4 },
{ -3094, 10, -4 },
{ 5507, 10, -4 },
{ -30017, 10, -4 },
{ -33444, 10, -4 },
{ -20297, 10, -4 },
{ -46164, 10, -4 },
{ -11695, 10, -4 },
{ -43231, 10, -4 },
{ -49591, 10, -4 },
{ 5507, 10, -4 },
{ -3094, 10, -4 },
{ -11695, 10, -4 },
{ -11695, 10, -4 },
{ -27084, 10, -4 },
{ -3051, 10, -3 },
{ -46657, 10, -4 },
{ -32927, 10, -4 },
{ 5507, 10, -4 },
{ -3094, 10, -4 },
{ -40297, 10, -4 },
{ -3094, 10, -4 },
{ -11695, 10, -4 },
{ 53601, 10, -4 },
{ -53601, 10, -4 },
{ 18614, 10, -4 },
{ 37524, 10, -4 },
{ 44427, 10, -4 },
{ 48316, 10, -4 },
{ 48316, 10, -4 },
{ 17209, 10, -4 },
{ 9725, 10, -4 },
{ 22469, 10, -4 },
{ 28669, 10, -4 },
{ 34869, 10, -4 },
{ 16908, 10, -4 },
{ 14639, 10, -4 },
{ 23108, 10, -4 },
{ 49767, 10, -4 },
{ -3094, 10, -4 },
{ 10877, 10, -4 },
{ -27057, 10, -4 },
{ -15772, 10, -4 },
{ -23041, 10, -4 },
{ -46144, 10, -4 },
{ -52266, 10, -4 },
{ -5495, 10, -3 },
{ -53591, 10, -4 },
{ -3094, 10, -4 },
{ 26769, 10, -4 },
{ -20975, 10, -4 },
{ -52766, 10, -4 },
{ -27108, 10, -4 },
{ -30788, 10, -4 },
{ -38747, 10, -4 },
{ 10877, 10, -4 },
{ -3094, 10, -4 },
{ -3094, 10, -4 },
{ -17065, 10, -4 },
{ 53601, 10, -4 },
{ 59801, 10, -4 },
{ 53601, 10, -4 },
{ -20356, 10, -4 },
{ -54658, 10, -4 },
{ -5971, 10, -3 },
{ -52543, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
11,
11,
14,
17,
18,
18,
19,
20,
22,
23,
24,
25,
25,
28,
29,
31,
31,
32,
33,
33,
35,
36,
37,
39,
40
},
aid2 {
46,
14,
17,
19,
20,
22,
23,
21,
21,
28,
32,
62,
29,
35,
34,
37,
39,
40,
34,
42,
43,
36,
41,
41,
42,
43
}
}
}
}
}
},
charge 1,
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 { 99, 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 7
},
{
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 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 '00000371F07F38000000000000000000000000000000000000003C78
C1820000000000B15400001E00000800000C2CC198063206830006008002204200008208002020
000888000E8C880D272286B11B86782BE7C0158BB807B0F0FF0EA0000108001840004000021000
308000000000000000'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,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-
aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3
(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol"
},
{
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,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-
aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3
(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol"
},
{
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,16R)-10,25-dimethoxy-15,15,30-trimethyl-
7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.
118,22.027,31.016,34]hexatriaconta-3(36),4,6(
35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol"
},
{
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,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-
aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3
(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol"
},
{
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,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-
aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3
(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol"
},
{
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,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-
aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3
(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)
28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)
17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+
1/t28-,29+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JFJZZMVDLULRGK-URLMMPGGSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "609.29646203"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C37H41N2O6+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "609.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O
)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC
(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC"
},
{
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 { 806, 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 "609.29646203"
}
},
count {
heavy-atom 45,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}