PC-Compounds ::= {
{
id {
id cid 544534
},
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
},
element {
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,
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,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
31,
31,
31
},
aid2 {
8,
21,
9,
31,
20,
60,
25,
64,
10,
17,
22,
7,
8,
13,
14,
10,
11,
15,
9,
32,
12,
18,
16,
33,
12,
34,
35,
20,
36,
17,
37,
38,
19,
21,
18,
39,
19,
40,
41,
42,
43,
44,
24,
28,
29,
25,
23,
45,
46,
26,
27,
47,
30,
48,
30,
27,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
61,
62,
63
},
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,
double,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 13,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 11,
below 15,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 6,
bottom 9,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 8,
bottom 12,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 7,
bottom 16,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 11,
bottom 20,
below 36,
parity any,
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
},
conformers {
{
x {
{ 50395, 10, -4 },
{ 74805, 10, -4 },
{ 67794, 10, -4 },
{ 262, 10, -2 },
{ 60154, 10, -4 },
{ 55328, 10, -4 },
{ 60154, 10, -4 },
{ 60154, 10, -4 },
{ 69805, 10, -4 },
{ 55328, 10, -4 },
{ 67124, 10, -4 },
{ 63478, 10, -4 },
{ 50503, 10, -4 },
{ 45677, 10, -4 },
{ 69805, 10, -4 },
{ 45677, 10, -4 },
{ 50395, 10, -4 },
{ 74631, 10, -4 },
{ 40851, 10, -4 },
{ 58901, 10, -4 },
{ 40851, 10, -4 },
{ 6922, 10, -3 },
{ 70098, 10, -4 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 7584, 10, -3 },
{ 65878, 10, -4 },
{ 55937, 10, -4 },
{ 5001, 10, -3 },
{ 26374, 10, -4 },
{ 84805, 10, -4 },
{ 61982, 10, -4 },
{ 52228, 10, -4 },
{ 72565, 10, -4 },
{ 70294, 10, -4 },
{ 57949, 10, -4 },
{ 44668, 10, -4 },
{ 56487, 10, -4 },
{ 72905, 10, -4 },
{ 46754, 10, -4 },
{ 39851, 10, -4 },
{ 51109, 10, -4 },
{ 44205, 10, -4 },
{ 80831, 10, -4 },
{ 7082, 10, -3 },
{ 75397, 10, -4 },
{ 75923, 10, -4 },
{ 281, 10, -2 },
{ 81457, 10, -4 },
{ 77448, 10, -4 },
{ 65342, 10, -4 },
{ 59888, 10, -4 },
{ 50016, 10, -4 },
{ 541, 10, -2 },
{ 61859, 10, -4 },
{ 52848, 10, -4 },
{ 44498, 10, -4 },
{ 47172, 10, -4 },
{ 20174, 10, -4 },
{ 68093, 10, -4 },
{ 84805, 10, -4 },
{ 91005, 10, -4 },
{ 84805, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -27628, 10, -4 },
{ -29634, 10, -4 },
{ -29514, 10, -4 },
{ -29634, 10, -4 },
{ 1246, 10, -3 },
{ -12615, 10, -4 },
{ -4257, 10, -4 },
{ -20973, 10, -4 },
{ -20973, 10, -4 },
{ 4101, 10, -4 },
{ -8755, 10, -4 },
{ -16047, 10, -4 },
{ -4257, 10, -4 },
{ -12615, 10, -4 },
{ -4257, 10, -4 },
{ 4101, 10, -4 },
{ 14194, 10, -4 },
{ -12615, 10, -4 },
{ -4257, 10, -4 },
{ -24937, 10, -4 },
{ -20973, 10, -4 },
{ 1668, 10, -3 },
{ 26641, 10, -4 },
{ -4257, 10, -4 },
{ -20973, 10, -4 },
{ 34829, 10, -4 },
{ 35707, 10, -4 },
{ -34488, 10, -4 },
{ -2036, 10, -3 },
{ -12615, 10, -4 },
{ -29634, 10, -4 },
{ -26898, 10, -4 },
{ 9471, 10, -4 },
{ -11728, 10, -4 },
{ -3426, 10, -4 },
{ -13241, 10, -4 },
{ -2159, 10, -4 },
{ -2635, 10, -4 },
{ 1113, 10, -4 },
{ 10207, 10, -4 },
{ 6222, 10, -4 },
{ 20353, 10, -4 },
{ 14533, 10, -4 },
{ -12615, 10, -4 },
{ 1069, 10, -3 },
{ 17216, 10, -4 },
{ 24517, 10, -4 },
{ 1113, 10, -4 },
{ 32205, 10, -4 },
{ 40816, 10, -4 },
{ 41884, 10, -4 },
{ 34106, 10, -4 },
{ -32651, 10, -4 },
{ -4041, 10, -3 },
{ -36326, 10, -4 },
{ -14848, 10, -4 },
{ -17523, 10, -4 },
{ -25873, 10, -4 },
{ -12615, 10, -4 },
{ -35707, 10, -4 },
{ -35834, 10, -4 },
{ -29634, 10, -4 },
{ -23434, 10, -4 },
{ -29634, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
10,
12,
14,
14,
19,
21,
24,
25
},
aid2 {
13,
11,
1,
8,
16,
20,
19,
21,
24,
25,
30,
30
}
}
}
}
}
},
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 { 824, 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 5
},
{
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 4
},
{
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 '00000371F07A38000000000000000000000018000001200000003C60
C1020000160048F10000001E00000800000F7CE198063206830006008002204200000208002020
000888000E88880D262286B11B867823A5C0118BB807F0F0FF0FA000010000184000D000068000
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 "5-(cyclopropylmethyl)-19-(1-hydroxy-1-methyl-ethyl)-15-met
hoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-t
etraen-11-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 "5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy
-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]eicosa-8(20),9,11,16-tetr
aen-11-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 "5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy
-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14
.012,20]icosa-8(20),9,11,16-tetraen-11-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 "5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy
-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetra
en-11-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 "5-(cyclopropylmethyl)-15-methoxy-19-(2-oxidanylpropan-2-yl
)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetr
aen-11-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 "5-(cyclopropylmethyl)-19-(1-hydroxy-1-methyl-ethyl)-15-met
hoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]eicosa-8(20),9,11,16-
tetraen-11-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/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-2
5(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-
19,22,28-29H,4-5,10-14H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VSKIOMHXEUHYSI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 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 "423.24095853"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H33NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "423.5"
},
{
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)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)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)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)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 { 622, 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 "423.24095853"
}
},
count {
heavy-atom 31,
atom-chiral 6,
atom-chiral-def 0,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}