PC-Compounds ::= {
{
id {
id cid 73481
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
38,
39,
39,
40,
41,
43,
43,
43,
44,
44,
44,
45,
45,
45
},
aid2 {
21,
24,
31,
43,
32,
44,
29,
76,
37,
39,
42,
45,
9,
12,
23,
10,
17,
28,
11,
16,
46,
13,
20,
47,
14,
21,
15,
48,
49,
18,
22,
15,
25,
50,
51,
27,
52,
53,
19,
54,
55,
19,
26,
56,
57,
30,
58,
59,
29,
24,
60,
61,
62,
63,
31,
32,
64,
31,
65,
33,
34,
66,
67,
68,
32,
35,
36,
37,
69,
38,
70,
40,
71,
41,
72,
42,
42,
73,
40,
41,
74,
75,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
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,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 16,
bottom 11,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 20,
bottom 13,
below 47,
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
},
conformers {
{
x {
{ 72066, 10, -4 },
{ 66743, 10, -4 },
{ 89657, 10, -4 },
{ 77556, 10, -4 },
{ 5934, 10, -3 },
{ 75064, 10, -4 },
{ 98338, 10, -4 },
{ 2866, 10, -3 },
{ 89657, 10, -4 },
{ 37341, 10, -4 },
{ 89657, 10, -4 },
{ 10702, 10, -3 },
{ 46022, 10, -4 },
{ 98338, 10, -4 },
{ 10702, 10, -3 },
{ 80976, 10, -4 },
{ 2866, 10, -3 },
{ 46022, 10, -4 },
{ 37341, 10, -4 },
{ 37341, 10, -4 },
{ 80976, 10, -4 },
{ 54704, 10, -4 },
{ 98338, 10, -4 },
{ 63385, 10, -4 },
{ 98338, 10, -4 },
{ 54704, 10, -4 },
{ 79431, 10, -4 },
{ 2, 10, 0 },
{ 80976, 10, -4 },
{ 42424, 10, -4 },
{ 63385, 10, -4 },
{ 89657, 10, -4 },
{ 70114, 10, -4 },
{ 87292, 10, -4 },
{ 52438, 10, -4 },
{ 37797, 10, -4 },
{ 68657, 10, -4 },
{ 85835, 10, -4 },
{ 53198, 10, -4 },
{ 57826, 10, -4 },
{ 43184, 10, -4 },
{ 76518, 10, -4 },
{ 60264, 10, -4 },
{ 98318, 10, -4 },
{ 82906, 10, -4 },
{ 89657, 10, -4 },
{ 2998, 10, -3 },
{ 10914, 10, -3 },
{ 113125, 10, -4 },
{ 113125, 10, -4 },
{ 10914, 10, -3 },
{ 79162, 10, -4 },
{ 74792, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 41327, 10, -4 },
{ 33356, 10, -4 },
{ 31478, 10, -4 },
{ 43285, 10, -4 },
{ 54704, 10, -4 },
{ 92139, 10, -4 },
{ 98338, 10, -4 },
{ 104538, 10, -4 },
{ 103708, 10, -4 },
{ 54704, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 65252, 10, -4 },
{ 93054, 10, -4 },
{ 55301, 10, -4 },
{ 31602, 10, -4 },
{ 90697, 10, -4 },
{ 6402, 10, -3 },
{ 40321, 10, -4 },
{ 81541, 10, -4 },
{ 64987, 10, -4 },
{ 56247, 10, -4 },
{ 55541, 10, -4 },
{ 101418, 10, -4 },
{ 103687, 10, -4 },
{ 95218, 10, -4 },
{ 79059, 10, -4 },
{ 87768, 10, -4 },
{ 86754, 10, -4 }
},
y {
{ 12758, 10, -4 },
{ 37214, 10, -4 },
{ 42918, 10, -4 },
{ 37303, 10, -4 },
{ -29296, 10, -4 },
{ -41713, 10, -4 },
{ -2166, 10, -4 },
{ 1777, 10, -3 },
{ 2846, 10, -4 },
{ 12758, 10, -4 },
{ 1287, 10, -3 },
{ 2846, 10, -4 },
{ 1777, 10, -3 },
{ 17882, 10, -4 },
{ 1287, 10, -3 },
{ -2166, 10, -4 },
{ 27795, 10, -4 },
{ 27795, 10, -4 },
{ 32807, 10, -4 },
{ 2734, 10, -4 },
{ 17882, 10, -4 },
{ 12758, 10, -4 },
{ -12166, 10, -4 },
{ 1777, 10, -3 },
{ 27906, 10, -4 },
{ 32807, 10, -4 },
{ -11983, 10, -4 },
{ 1277, 10, -3 },
{ 27906, 10, -4 },
{ -5074, 10, -4 },
{ 27795, 10, -4 },
{ 32918, 10, -4 },
{ -15681, 10, -4 },
{ -18204, 10, -4 },
{ -4635, 10, -4 },
{ -13966, 10, -4 },
{ -25598, 10, -4 },
{ -28121, 10, -4 },
{ -21981, 10, -4 },
{ -13088, 10, -4 },
{ -22419, 10, -4 },
{ -31819, 10, -4 },
{ 44832, 10, -4 },
{ 47918, 10, -4 },
{ -47918, 10, -4 },
{ -5654, 10, -4 },
{ 8508, 10, -4 },
{ -298, 10, -3 },
{ 3922, 10, -4 },
{ 11793, 10, -4 },
{ 18696, 10, -4 },
{ 3762, 10, -4 },
{ -2603, 10, -4 },
{ 33621, 10, -4 },
{ 26718, 10, -4 },
{ 37556, 10, -4 },
{ 37556, 10, -4 },
{ 4751, 10, -4 },
{ 4498, 10, -4 },
{ 6558, 10, -4 },
{ -12166, 10, -4 },
{ -18366, 10, -4 },
{ -12166, 10, -4 },
{ 31006, 10, -4 },
{ 39007, 10, -4 },
{ 1814, 10, -3 },
{ 9671, 10, -4 },
{ 7401, 10, -4 },
{ -11833, 10, -4 },
{ -15917, 10, -4 },
{ 865, 10, -4 },
{ -14237, 10, -4 },
{ -31969, 10, -4 },
{ -12817, 10, -4 },
{ -27919, 10, -4 },
{ 42052, 10, -4 },
{ 48848, 10, -4 },
{ 49555, 10, -4 },
{ 40815, 10, -4 },
{ 42549, 10, -4 },
{ 51018, 10, -4 },
{ 53287, 10, -4 },
{ -5278, 10, -3 },
{ -51765, 10, -4 },
{ -43056, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
11,
13,
13,
14,
18,
21,
22,
24,
25,
26,
27,
27,
29,
30,
30,
33,
34,
35,
36,
37,
38,
39,
39
},
aid2 {
46,
47,
14,
21,
18,
22,
25,
26,
29,
24,
31,
32,
31,
33,
34,
32,
35,
36,
37,
38,
40,
41,
42,
42,
40,
41
}
}
}
}
}
},
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 { 963, 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 8
},
{
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 1
},
{
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 3
},
{
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,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,3
0-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4
,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol"
},
{
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,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,3
0-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4
,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol"
},
{
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,14S)-9,20,25-trimethoxy-15,30-dimethyl-7
,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.1
14,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,
10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol"
},
{
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,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,3
0-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4
,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol"
},
{
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,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,3
0-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4
,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol"
},
{
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,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,3
0-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4
,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol"
},
{
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/c1-38-14-12-24-19-31(42-4)33-21-27(24)
28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29
)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IIQSJHUEZBTSAT-VMPREFPWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 61, 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 "608.28863700"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C37H40N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "608.7"
},
{
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=C(C=CC(=C5)CC6C7=C(O
3)C(=C(C=C7CCN6C)OC)O)OC)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=C(C=CC(=C5)C[C@
H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)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 { 729, 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 "608.28863700"
}
},
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
}
}
}