PC-Compounds ::= {
{
id {
id cid 10994362
},
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
},
element {
o,
o,
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
14,
21,
16,
28,
17,
31,
23,
32,
29,
34,
30,
66,
31,
11,
18,
24,
10,
11,
14,
15,
12,
16,
35,
13,
36,
17,
18,
23,
16,
20,
37,
19,
38,
21,
22,
39,
40,
19,
41,
42,
43,
44,
45,
22,
25,
46,
47,
26,
48,
49,
27,
50,
51,
29,
52,
30,
53,
54,
55,
56,
57,
58,
59,
30,
33,
60,
61,
62,
63,
64,
65,
67,
68,
69
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 14,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 12,
bottom 16,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 9,
bottom 13,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 17,
bottom 18,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 20,
bottom 16,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 19,
bottom 9,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 9,
top 22,
bottom 21,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 13,
bottom 10,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 12,
bottom 19,
below 41,
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
},
conformers {
{
x {
{ 48036, 10, -4 },
{ 76993, 10, -4 },
{ 83021, 10, -4 },
{ 93254, 10, -4 },
{ 36618, 10, -4 },
{ 23847, 10, -4 },
{ 728, 10, -2 },
{ 67751, 10, -4 },
{ 59179, 10, -4 },
{ 68188, 10, -4 },
{ 5811, 10, -3 },
{ 76071, 10, -4 },
{ 64179, 10, -4 },
{ 57819, 10, -4 },
{ 50169, 10, -4 },
{ 70414, 10, -4 },
{ 74948, 10, -4 },
{ 7573, 10, -3 },
{ 65917, 10, -4 },
{ 54179, 10, -4 },
{ 43318, 10, -4 },
{ 47944, 10, -4 },
{ 84034, 10, -4 },
{ 6968, 10, -3 },
{ 50523, 10, -4 },
{ 37621, 10, -4 },
{ 79142, 10, -4 },
{ 86804, 10, -4 },
{ 40235, 10, -4 },
{ 33741, 10, -4 },
{ 81947, 10, -4 },
{ 101217, 10, -4 },
{ 9002, 10, -3 },
{ 26735, 10, -4 },
{ 66921, 10, -4 },
{ 52066, 10, -4 },
{ 61673, 10, -4 },
{ 56656, 10, -4 },
{ 42511, 10, -4 },
{ 76569, 10, -4 },
{ 74301, 10, -4 },
{ 81817, 10, -4 },
{ 78237, 10, -4 },
{ 61507, 10, -4 },
{ 69422, 10, -4 },
{ 39299, 10, -4 },
{ 382, 10, -2 },
{ 79484, 10, -4 },
{ 87391, 10, -4 },
{ 68724, 10, -4 },
{ 63482, 10, -4 },
{ 54444, 10, -4 },
{ 33812, 10, -4 },
{ 81148, 10, -4 },
{ 85009, 10, -4 },
{ 77136, 10, -4 },
{ 85606, 10, -4 },
{ 92888, 10, -4 },
{ 88003, 10, -4 },
{ 97467, 10, -4 },
{ 106154, 10, -4 },
{ 104968, 10, -4 },
{ 86361, 10, -4 },
{ 95025, 10, -4 },
{ 93679, 10, -4 },
{ 2, 10, 0 },
{ 27683, 10, -4 },
{ 20608, 10, -4 },
{ 25788, 10, -4 }
},
y {
{ -17071, 10, -4 },
{ 16162, 10, -4 },
{ -22843, 10, -4 },
{ -9284, 10, -4 },
{ 37158, 10, -4 },
{ 21144, 10, -4 },
{ -36826, 10, -4 },
{ 8807, 10, -4 },
{ -5457, 10, -4 },
{ -1118, 10, -4 },
{ 6311, 10, -4 },
{ -7106, 10, -4 },
{ 1645, 10, -3 },
{ -15304, 10, -4 },
{ -1118, 10, -4 },
{ 8631, 10, -4 },
{ -16942, 10, -4 },
{ 2847, 10, -4 },
{ -20998, 10, -4 },
{ 1645, 10, -3 },
{ -8321, 10, -4 },
{ 8631, 10, -4 },
{ -13155, 10, -4 },
{ 18619, 10, -4 },
{ 26203, 10, -4 },
{ 10025, 10, -4 },
{ 21854, 10, -4 },
{ 14229, 10, -4 },
{ 27835, 10, -4 },
{ 19691, 10, -4 },
{ -32785, 10, -4 },
{ -15333, 10, -4 },
{ -38686, 10, -4 },
{ 38686, 10, -4 },
{ -9523, 10, -4 },
{ 769, 10, -3 },
{ 24572, 10, -4 },
{ -23724, 10, -4 },
{ 257, 10, -3 },
{ 9372, 10, -4 },
{ -23108, 10, -4 },
{ 167, 10, -3 },
{ 8517, 10, -4 },
{ -25356, 10, -4 },
{ -26112, 10, -4 },
{ -36, 10, -2 },
{ -11821, 10, -4 },
{ -17366, 10, -4 },
{ -18368, 10, -4 },
{ 24745, 10, -4 },
{ 1874, 10, -3 },
{ 31006, 10, -4 },
{ 5133, 10, -4 },
{ 15988, 10, -4 },
{ 2386, 10, -3 },
{ 27721, 10, -4 },
{ 8146, 10, -4 },
{ 13031, 10, -4 },
{ 20312, 10, -4 },
{ -2027, 10, -3 },
{ -19083, 10, -4 },
{ -10396, 10, -4 },
{ -43692, 10, -4 },
{ -42345, 10, -4 },
{ -33681, 10, -4 },
{ 16282, 10, -4 },
{ 44814, 10, -4 },
{ 39634, 10, -4 },
{ 32559, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wavy,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
12,
13,
14,
15,
16,
17,
20,
20,
22,
25,
26,
29
},
aid2 {
11,
35,
8,
23,
37,
38,
39,
2,
3,
22,
25,
26,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 825, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371F07A38000000000000000000000000000001A20000003C60
C1000788160048C10000001E00000800000F3CE19806320E83000600880220D208000208002020
000088000E88880D262286B11B86702327C0118BB807F0F0FF0FA000010000104000D000069000
348001A1000D000000'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,3R,4R,11R,14S,16R,17R)-19-ethyl-8-hydroxy-3,7-dime
thoxy-17-(methoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]
icosa-5,7,9-trien-16-yl] acetate"
},
{
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 "acetic acid
[(1S,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-8-hydroxy-3,7-dimethoxy-17-(methoxyme
thyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]eicosa-5,7,9-trien-
16-yl] ester"
},
{
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,3R,4R,11R,14
S,16R,17R)-19-ethyl-8-hydroxy-3,7-dimethoxy-17-(methoxymethy
l)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]icosa-5,7,9-trien-16-yl] acetate"
},
{
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,3R,4R,11R,14S,16R,17R)-19-ethyl-8-hydroxy-3,7-dime
thoxy-17-(methoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]
icosa-5,7,9-trien-16-yl] acetate"
},
{
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,3R,4R,11R,14S,16R,17R)-19-ethyl-3,7-dimethoxy-17-(
methoxymethyl)-8-oxidanyl-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10
]icosa-5,7,9-trien-16-yl] ethanoate"
},
{
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 "acetic acid
[(1S,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-8-hydroxy-3,7-dimethoxy-17-(methoxyme
thyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]eicosa-5,7,9-trien-
16-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H35NO7/c1-6-27-11-25(12-30-3)19(34-13(2)28)9-2
0-26-16(10-33-20)14-7-17(29)18(31-4)8-15(14)21(24(26)27)22(32-5)23(25)26/h7-8,
16,19-24,29H,6,9-12H2,1-5H3/t16-,19-,20+,21+,22+,23-,24?,25+,26+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UTUSMLHPPXJWNA-HYHLIYTJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "473.24135246"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H35NO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "473.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CC2(C(CC3C45C2C(C(C41)C6=CC(=C(C=C6C5CO3)O)OC)OC)OC(=O
)C)COC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C[C@@]2([C@@H](C[C@H]3[C@@]45[C@@H]2[C@H]([C@@H](C41)C
6=CC(=C(C=C6[C@H]5CO3)O)OC)OC)OC(=O)C)COC"
},
{
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 { 867, 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 "473.24135246"
}
},
count {
heavy-atom 34,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}