PC-Compounds ::= {
{
id {
id cid 56664973
},
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,
18,
58,
27,
78,
12,
19,
23,
7,
11,
12,
13,
9,
15,
16,
9,
10,
14,
36,
11,
18,
37,
38,
39,
17,
40,
14,
41,
42,
43,
44,
19,
45,
46,
20,
21,
20,
47,
48,
22,
25,
49,
50,
26,
27,
30,
33,
34,
24,
51,
52,
28,
29,
53,
54,
55,
56,
32,
57,
32,
29,
59,
60,
61,
62,
35,
63,
64,
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 12,
bottom 11,
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 10,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 7,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 18,
bottom 11,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 6,
bottom 17,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 22,
bottom 10,
below 25,
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
},
conformers {
{
x {
{ 50395, 10, -4 },
{ 79202, 10, -4 },
{ 57551, 10, -4 },
{ 262, 10, -2 },
{ 60154, 10, -4 },
{ 60154, 10, -4 },
{ 55328, 10, -4 },
{ 69805, 10, -4 },
{ 60154, 10, -4 },
{ 63478, 10, -4 },
{ 67124, 10, -4 },
{ 55328, 10, -4 },
{ 69805, 10, -4 },
{ 74631, 10, -4 },
{ 50503, 10, -4 },
{ 45677, 10, -4 },
{ 45677, 10, -4 },
{ 60514, 10, -4 },
{ 50395, 10, -4 },
{ 40851, 10, -4 },
{ 40851, 10, -4 },
{ 65927, 10, -4 },
{ 6922, 10, -3 },
{ 70098, 10, -4 },
{ 51624, 10, -4 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 7584, 10, -3 },
{ 65878, 10, -4 },
{ 71339, 10, -4 },
{ 86863, 10, -4 },
{ 26374, 10, -4 },
{ 6135, 10, -3 },
{ 75915, 10, -4 },
{ 66762, 10, -4 },
{ 67294, 10, -4 },
{ 55592, 10, -4 },
{ 72565, 10, -4 },
{ 70294, 10, -4 },
{ 6329, 10, -3 },
{ 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 },
{ 75923, 10, -4 },
{ 54461, 10, -4 },
{ 46111, 10, -4 },
{ 48786, 10, -4 },
{ 281, 10, -2 },
{ 51505, 10, -4 },
{ 81457, 10, -4 },
{ 77448, 10, -4 },
{ 65342, 10, -4 },
{ 59888, 10, -4 },
{ 76275, 10, -4 },
{ 75891, 10, -4 },
{ 90848, 10, -4 },
{ 91612, 10, -4 },
{ 82877, 10, -4 },
{ 20174, 10, -4 },
{ 55837, 10, -4 },
{ 58512, 10, -4 },
{ 66862, 10, -4 },
{ 76214, 10, -4 },
{ 82108, 10, -4 },
{ 75616, 10, -4 },
{ 6125, 10, -3 },
{ 63925, 10, -4 },
{ 72275, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -19828, 10, -4 },
{ -16593, 10, -4 },
{ -27348, 10, -4 },
{ -21833, 10, -4 },
{ 2026, 10, -3 },
{ 3543, 10, -4 },
{ -4815, 10, -4 },
{ -13173, 10, -4 },
{ -13173, 10, -4 },
{ -8246, 10, -4 },
{ -954, 10, -4 },
{ 11902, 10, -4 },
{ 3543, 10, -4 },
{ -4815, 10, -4 },
{ 3543, 10, -4 },
{ -4815, 10, -4 },
{ 11902, 10, -4 },
{ -17797, 10, -4 },
{ 21994, 10, -4 },
{ 3543, 10, -4 },
{ -13173, 10, -4 },
{ -26207, 10, -4 },
{ 2448, 10, -3 },
{ 34441, 10, -4 },
{ -13221, 10, -4 },
{ 3543, 10, -4 },
{ -13173, 10, -4 },
{ 42629, 10, -4 },
{ 43507, 10, -4 },
{ -34616, 10, -4 },
{ -10166, 10, -4 },
{ -4815, 10, -4 },
{ -35098, 10, -4 },
{ -25725, 10, -4 },
{ -43507, 10, -4 },
{ -17784, 10, -4 },
{ -5076, 10, -4 },
{ -3927, 10, -4 },
{ 4374, 10, -4 },
{ 8925, 10, -4 },
{ 5664, 10, -4 },
{ 9649, 10, -4 },
{ -88, 10, -2 },
{ -829, 10, -4 },
{ 5641, 10, -4 },
{ 5165, 10, -4 },
{ 18008, 10, -4 },
{ 14022, 10, -4 },
{ 28153, 10, -4 },
{ 22334, 10, -4 },
{ 1849, 10, -3 },
{ 25016, 10, -4 },
{ 32317, 10, -4 },
{ -7708, 10, -4 },
{ -10383, 10, -4 },
{ -18734, 10, -4 },
{ 8913, 10, -4 },
{ -28718, 10, -4 },
{ 40005, 10, -4 },
{ 48616, 10, -4 },
{ 49684, 10, -4 },
{ 41907, 10, -4 },
{ -38367, 10, -4 },
{ -30406, 10, -4 },
{ -14915, 10, -4 },
{ -618, 10, -3 },
{ -5416, 10, -4 },
{ -4815, 10, -4 },
{ -3226, 10, -3 },
{ -40611, 10, -4 },
{ -37936, 10, -4 },
{ -31917, 10, -4 },
{ -25426, 10, -4 },
{ -19532, 10, -4 },
{ -4067, 10, -3 },
{ -4902, 10, -3 },
{ -46345, 10, -4 },
{ -21833, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
10,
12,
16,
16,
18,
20,
21,
26,
27
},
aid2 {
11,
15,
2,
36,
37,
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 { 89, 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 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-1,2,2-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-3,3-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-3,3-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-3,3-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)-3,3-
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-1,2,2-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/c1-6-26(2,3)27(4,33)21-16-28-11-12-30(2
1,34-5)25-29(28)13-14-31(17-18-7-8-18)22(28)15-19-9-10-20(32)24(35-25)23(19)29
/h9-10,18,21-22,25,32-33H,6-8,11-17H2,1-5H3/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 "HBENZIXOGRCSQN-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 "CCC(C)(C)C(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 "CCC(C)(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
}
}
}