PC-Compounds ::= {
{
id {
id cid 54756989
},
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
},
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,
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,
35
},
aid2 {
9,
21,
8,
31,
19,
64,
27,
78,
11,
18,
22,
7,
10,
11,
13,
9,
15,
16,
9,
12,
14,
36,
12,
37,
38,
17,
39,
19,
40,
14,
41,
42,
43,
44,
18,
45,
46,
20,
21,
20,
47,
48,
49,
50,
23,
25,
26,
27,
24,
51,
52,
30,
53,
54,
28,
29,
55,
56,
57,
58,
32,
59,
32,
29,
60,
61,
62,
63,
33,
34,
35,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
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,
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 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 6,
bottom 17,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 19,
bottom 10,
below 40,
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
},
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 },
{ 65604, 10, -4 },
{ 84805, 10, -4 },
{ 26374, 10, -4 },
{ 64345, 10, -4 },
{ 75524, 10, -4 },
{ 56384, 10, -4 },
{ 66385, 10, -4 },
{ 72565, 10, -4 },
{ 70294, 10, -4 },
{ 6329, 10, -3 },
{ 55898, 10, -4 },
{ 75631, 10, -4 },
{ 68728, 10, -4 },
{ 7938, 10, -3 },
{ 7938, 10, -3 },
{ 44668, 10, -4 },
{ 56487, 10, -4 },
{ 46754, 10, -4 },
{ 39851, 10, -4 },
{ 51109, 10, -4 },
{ 44205, 10, -4 },
{ 7082, 10, -3 },
{ 75397, 10, -4 },
{ 72785, 10, -4 },
{ 69701, 10, -4 },
{ 75923, 10, -4 },
{ 52848, 10, -4 },
{ 44498, 10, -4 },
{ 47172, 10, -4 },
{ 281, 10, -2 },
{ 81457, 10, -4 },
{ 77448, 10, -4 },
{ 65342, 10, -4 },
{ 59888, 10, -4 },
{ 48132, 10, -4 },
{ 84805, 10, -4 },
{ 91005, 10, -4 },
{ 84805, 10, -4 },
{ 20174, 10, -4 },
{ 58194, 10, -4 },
{ 63565, 10, -4 },
{ 70496, 10, -4 },
{ 74744, 10, -4 },
{ 81675, 10, -4 },
{ 76305, 10, -4 },
{ 53985, 10, -4 },
{ 50666, 10, -4 },
{ 58783, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -20067, 10, -4 },
{ -22072, 10, -4 },
{ -26268, 10, -4 },
{ -22072, 10, -4 },
{ 20021, 10, -4 },
{ 3305, 10, -4 },
{ -5054, 10, -4 },
{ -13412, 10, -4 },
{ -13412, 10, -4 },
{ -1193, 10, -4 },
{ 11663, 10, -4 },
{ -8485, 10, -4 },
{ 3305, 10, -4 },
{ -5054, 10, -4 },
{ 3305, 10, -4 },
{ -5054, 10, -4 },
{ 11663, 10, -4 },
{ 21755, 10, -4 },
{ -17376, 10, -4 },
{ 3305, 10, -4 },
{ -13412, 10, -4 },
{ 24241, 10, -4 },
{ -23428, 10, -4 },
{ 34202, 10, -4 },
{ -12799, 10, -4 },
{ 3305, 10, -4 },
{ -13412, 10, -4 },
{ 4239, 10, -3 },
{ 43268, 10, -4 },
{ -33348, 10, -4 },
{ -22072, 10, -4 },
{ -5054, 10, -4 },
{ -43268, 10, -4 },
{ -34607, 10, -4 },
{ -37217, 10, -4 },
{ -19193, 10, -4 },
{ -4166, 10, -4 },
{ 4136, 10, -4 },
{ 8686, 10, -4 },
{ -4639, 10, -4 },
{ 5425, 10, -4 },
{ 941, 10, -3 },
{ -9039, 10, -4 },
{ -1068, 10, -4 },
{ 5402, 10, -4 },
{ 4927, 10, -4 },
{ 17769, 10, -4 },
{ 13783, 10, -4 },
{ 27914, 10, -4 },
{ 22095, 10, -4 },
{ 18251, 10, -4 },
{ 24777, 10, -4 },
{ -25265, 10, -4 },
{ -17915, 10, -4 },
{ 32078, 10, -4 },
{ -7287, 10, -4 },
{ -9961, 10, -4 },
{ -18312, 10, -4 },
{ 8674, 10, -4 },
{ 39766, 10, -4 },
{ 48378, 10, -4 },
{ 49445, 10, -4 },
{ 41668, 10, -4 },
{ -26567, 10, -4 },
{ -28272, 10, -4 },
{ -22072, 10, -4 },
{ -15872, 10, -4 },
{ -5054, 10, -4 },
{ -42488, 10, -4 },
{ -49419, 10, -4 },
{ -44049, 10, -4 },
{ -40758, 10, -4 },
{ -35388, 10, -4 },
{ -28457, 10, -4 },
{ -315, 10, -2 },
{ -39616, 10, -4 },
{ -42934, 10, -4 },
{ -22072, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
11,
12,
16,
16,
19,
20,
21,
26,
27
},
aid2 {
10,
15,
2,
36,
39,
40,
20,
21,
3,
26,
27,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 884, 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 "2021.05.07"
},
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 6
},
{
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 '00000371F07A38000000000000000000000018000001200000003C60
C1830000160048F10000001E00000800000F7CE198063206830006008002204200000208002020
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-1,3,3-trimethyl-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-4,4-dimethylpentan-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-4,4-dimethylpentan-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-4,4-dimethylpentan-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)-16-[(2R)-4,4-
dimethyl-2-oxidanyl-pentan-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 "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-1,3,3-trimethyl-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/C30H43NO4/c1-26(2,3)17-27(4,33)21-15-28-10-11-30(
21,34-5)25-29(28)12-13-31(16-18-6-7-18)22(28)14-19-8-9-20(32)24(35-25)23(19)29
/h8-9,18,21-22,25,32-33H,6-7,10-17H2,1-5H3/t21-,22-,25-,27-,28-,29+,30-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RIMTXZIUOVDSSA-JLXZXSBASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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 "481.31920885"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H43NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "481.7"
},
{
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)(C)CC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C
C7CC7)OC)O"
},
{
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)C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN(
[C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)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 "481.31920885"
}
},
count {
heavy-atom 35,
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
}
}
}