PC-Compounds ::= {
{
id {
id cid 54756990
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40
},
aid2 {
9,
21,
8,
31,
19,
69,
27,
80,
11,
18,
22,
7,
10,
11,
13,
9,
15,
16,
9,
12,
14,
41,
12,
42,
43,
17,
44,
19,
45,
14,
46,
47,
48,
49,
18,
50,
51,
20,
21,
20,
52,
53,
54,
55,
23,
25,
26,
27,
24,
56,
57,
30,
58,
59,
28,
29,
60,
61,
62,
63,
32,
64,
32,
29,
65,
66,
67,
68,
33,
34,
35,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
36,
37,
38,
81,
39,
82,
40,
83,
40,
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,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 11,
bottom 10,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 15,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 9,
bottom 12,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 7,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 6,
bottom 17,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 19,
bottom 10,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 12,
bottom 23,
below 25,
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
},
conformers {
{
x {
{ 50395, 10, -4 },
{ 74805, 10, -4 },
{ 54325, 10, -4 },
{ 262, 10, -2 },
{ 60154, 10, -4 },
{ 60154, 10, -4 },
{ 55328, 10, -4 },
{ 69805, 10, -4 },
{ 60154, 10, -4 },
{ 67124, 10, -4 },
{ 55328, 10, -4 },
{ 63478, 10, -4 },
{ 69805, 10, -4 },
{ 74631, 10, -4 },
{ 50503, 10, -4 },
{ 45677, 10, -4 },
{ 45677, 10, -4 },
{ 50395, 10, -4 },
{ 58901, 10, -4 },
{ 40851, 10, -4 },
{ 40851, 10, -4 },
{ 6922, 10, -3 },
{ 66863, 10, -4 },
{ 70098, 10, -4 },
{ 5001, 10, -3 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 7584, 10, -3 },
{ 65878, 10, -4 },
{ 69074, 10, -4 },
{ 84805, 10, -4 },
{ 26374, 10, -4 },
{ 78826, 10, -4 },
{ 5932, 10, -3 },
{ 71284, 10, -4 },
{ 80833, 10, -4 },
{ 63941, 10, -4 },
{ 83042, 10, -4 },
{ 66151, 10, -4 },
{ 75702, 10, -4 },
{ 66385, 10, -4 },
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{ 6329, 10, -3 },
{ 55898, 10, -4 },
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{ 68728, 10, -4 },
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{ 7938, 10, -3 },
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{ 46754, 10, -4 },
{ 39851, 10, -4 },
{ 51109, 10, -4 },
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{ 69042, 10, -4 },
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{ 2, 10, 0 },
{ 85385, 10, -4 },
{ 5802, 10, -3 },
{ 88964, 10, -4 },
{ 61599, 10, -4 },
{ 77073, 10, -4 }
},
y {
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{ -12487, 10, -4 },
{ -16682, 10, -4 },
{ -12487, 10, -4 },
{ 29606, 10, -4 },
{ 1289, 10, -3 },
{ 4531, 10, -4 },
{ -3827, 10, -4 },
{ -3827, 10, -4 },
{ 8392, 10, -4 },
{ 21248, 10, -4 },
{ 11, 10, -2 },
{ 1289, 10, -3 },
{ 4532, 10, -4 },
{ 1289, 10, -3 },
{ 4531, 10, -4 },
{ 21248, 10, -4 },
{ 31341, 10, -4 },
{ -7791, 10, -4 },
{ 1289, 10, -3 },
{ -3827, 10, -4 },
{ 33826, 10, -4 },
{ -13842, 10, -4 },
{ 43788, 10, -4 },
{ -3214, 10, -4 },
{ 1289, 10, -3 },
{ -3827, 10, -4 },
{ 51975, 10, -4 },
{ 52854, 10, -4 },
{ -23595, 10, -4 },
{ -12487, 10, -4 },
{ 4531, 10, -4 },
{ -21386, 10, -4 },
{ -25804, 10, -4 },
{ -33348, 10, -4 },
{ -36311, 10, -4 },
{ -40138, 10, -4 },
{ -46064, 10, -4 },
{ -49891, 10, -4 },
{ -52854, 10, -4 },
{ -9608, 10, -4 },
{ 5419, 10, -4 },
{ 13721, 10, -4 },
{ 18271, 10, -4 },
{ 4946, 10, -4 },
{ 1501, 10, -3 },
{ 18996, 10, -4 },
{ 546, 10, -4 },
{ 8517, 10, -4 },
{ 14988, 10, -4 },
{ 14512, 10, -4 },
{ 27354, 10, -4 },
{ 23369, 10, -4 },
{ 375, 10, -2 },
{ 3168, 10, -3 },
{ 27836, 10, -4 },
{ 34362, 10, -4 },
{ -14264, 10, -4 },
{ -8038, 10, -4 },
{ 41663, 10, -4 },
{ 2298, 10, -4 },
{ -376, 10, -4 },
{ -8726, 10, -4 },
{ 18259, 10, -4 },
{ 49351, 10, -4 },
{ 57963, 10, -4 },
{ 5903, 10, -3 },
{ 51253, 10, -4 },
{ -16982, 10, -4 },
{ -18687, 10, -4 },
{ -12487, 10, -4 },
{ -6287, 10, -4 },
{ 4531, 10, -4 },
{ -27432, 10, -4 },
{ -20016, 10, -4 },
{ -15339, 10, -4 },
{ -19758, 10, -4 },
{ -27174, 10, -4 },
{ -31851, 10, -4 },
{ -12487, 10, -4 },
{ -32102, 10, -4 },
{ -38301, 10, -4 },
{ -47901, 10, -4 },
{ -54101, 10, -4 },
{ -589, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
11,
12,
16,
16,
19,
20,
21,
26,
27,
35,
35,
36,
37,
38,
39
},
aid2 {
10,
15,
2,
41,
44,
45,
20,
21,
3,
26,
27,
32,
32,
36,
37,
38,
39,
40,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 101, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 7
},
{
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 "2021.05.07"
},
value binary '00000371F07E38000000000000000000000018000001200000003C60
C1830000160048F14000001E00000800000F7CE198063206830006008002204200000208002020
000888000E88880D262286B11B867823A5C0118BB807F0F0FF0FA000010000184000D000068000
348000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(1R)-1-hy
droxy-1,3-dimethyl-3-phenyl-butyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,
8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hy
droxy-4-methyl-4-phenylpentan-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-ol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2S,6R,14R,15R,16
R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-4-methyl-4-phenylpentan
-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-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hy
droxy-4-methyl-4-phenylpentan-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-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16
-[(2R)-4-methyl-2-oxidanyl-4-phenyl-pentan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.
12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(1R)-1-hy
droxy-1,3-dimethyl-3-phenyl-butyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,
8.01,6.02,14.012,20]eicosa-8(20),9,11-trien-11-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C35H45NO4/c1-31(2,24-8-6-5-7-9-24)21-32(3,38)26-1
9-33-14-15-35(26,39-4)30-34(33)16-17-36(20-22-10-11-22)27(33)18-23-12-13-25(37
)29(40-30)28(23)34/h5-9,12-13,22,26-27,30,37-38H,10-11,14-21H2,1-4H3/t26-,27-,
30-,32-,33-,34+,35-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GJLNONMXNYAOTE-MMLCPGSSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 64, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "543.33485892"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H45NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "543.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(CC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7
CC7)OC)O)C8=CC=CC=C8"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@](CC(C)(C)C1=CC=CC=C1)([C@H]2C[C@@]34CC[C@@]2([C@H]5[
C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)O)O5)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 "2021.05.07"
},
value fval { 622, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "543.33485892"
}
},
count {
heavy-atom 40,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}