PC-Compounds ::= {
{
id {
id cid 70674584
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
19,
19,
19,
20,
20,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
20,
21,
10,
47,
18,
21,
28,
53,
9,
32,
12,
13,
18,
16,
24,
31,
11,
19,
21,
14,
17,
16,
17,
15,
36,
37,
18,
20,
16,
22,
38,
25,
39,
40,
41,
42,
23,
43,
24,
26,
27,
44,
45,
46,
28,
29,
30,
48,
30,
31,
49,
50,
51,
52,
33,
34,
35,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 19,
bottom 11,
below 21,
parity counterclockwise,
type tetrahedral
},
planar {
left 9,
ltop -1,
lbottom 6,
right 31,
rtop 29,
rbottom 52,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 91888, 10, -4 },
{ 110827, 10, -4 },
{ 65747, 10, -4 },
{ 109588, 10, -4 },
{ 70345, 10, -4 },
{ 39915, 10, -4 },
{ 74408, 10, -4 },
{ 87183, 10, -4 },
{ 44096, 10, -4 },
{ 100828, 10, -4 },
{ 91728, 10, -4 },
{ 83068, 10, -4 },
{ 67037, 10, -4 },
{ 83068, 10, -4 },
{ 71089, 10, -4 },
{ 80976, 10, -4 },
{ 91728, 10, -4 },
{ 74408, 10, -4 },
{ 105728, 10, -4 },
{ 82907, 10, -4 },
{ 100908, 10, -4 },
{ 66724, 10, -4 },
{ 72738, 10, -4 },
{ 83037, 10, -4 },
{ 100628, 10, -4 },
{ 68191, 10, -4 },
{ 89503, 10, -4 },
{ 74456, 10, -4 },
{ 58233, 10, -4 },
{ 85183, 10, -4 },
{ 54053, 10, -4 },
{ 29957, 10, -4 },
{ 2, 10, 0 },
{ 30879, 10, -4 },
{ 29036, 10, -4 },
{ 63383, 10, -4 },
{ 61673, 10, -4 },
{ 97098, 10, -4 },
{ 110431, 10, -4 },
{ 110523, 10, -4 },
{ 80727, 10, -4 },
{ 76816, 10, -4 },
{ 6055, 10, -3 },
{ 95295, 10, -4 },
{ 97466, 10, -4 },
{ 105961, 10, -4 },
{ 113865, 10, -4 },
{ 95661, 10, -4 },
{ 58743, 10, -4 },
{ 52237, 10, -4 },
{ 88842, 10, -4 },
{ 57635, 10, -4 },
{ 73966, 10, -4 },
{ 19429, 10, -4 },
{ 13826, 10, -4 },
{ 20571, 10, -4 },
{ 24705, 10, -4 },
{ 3145, 10, -3 },
{ 37053, 10, -4 },
{ 3521, 10, -3 },
{ 28464, 10, -4 },
{ 22862, 10, -4 }
},
y {
{ 52466, 10, -4 },
{ 36726, 10, -4 },
{ 36773, 10, -4 },
{ 52224, 10, -4 },
{ -39471, 10, -4 },
{ -41586, 10, -4 },
{ 21773, 10, -4 },
{ -1233, 10, -4 },
{ -32502, 10, -4 },
{ 36841, 10, -4 },
{ 31773, 10, -4 },
{ 16773, 10, -4 },
{ 15102, 10, -4 },
{ 36773, 10, -4 },
{ 6024, 10, -4 },
{ 7055, 10, -4 },
{ 21773, 10, -4 },
{ 31773, 10, -4 },
{ 28124, 10, -4 },
{ 47188, 10, -4 },
{ 47257, 10, -4 },
{ -3365, 10, -4 },
{ -11794, 10, -4 },
{ -10721, 10, -4 },
{ 19522, 10, -4 },
{ -21575, 10, -4 },
{ -19354, 10, -4 },
{ -30355, 10, -4 },
{ -22496, 10, -4 },
{ -29237, 10, -4 },
{ -31581, 10, -4 },
{ -42508, 10, -4 },
{ -4343, 10, -3 },
{ -52466, 10, -4 },
{ -32551, 10, -4 },
{ 20111, 10, -4 },
{ 11994, 10, -4 },
{ 18673, 10, -4 },
{ 24084, 10, -4 },
{ 32054, 10, -4 },
{ 52992, 10, -4 },
{ 46033, 10, -4 },
{ -3937, 10, -4 },
{ 22684, 10, -4 },
{ 14189, 10, -4 },
{ 1636, 10, -3 },
{ 31321, 10, -4 },
{ -1864, 10, -3 },
{ -16317, 10, -4 },
{ -20922, 10, -4 },
{ -34242, 10, -4 },
{ -36642, 10, -4 },
{ -44504, 10, -4 },
{ -37256, 10, -4 },
{ -44001, 10, -4 },
{ -49603, 10, -4 },
{ -53037, 10, -4 },
{ -58639, 10, -4 },
{ -51894, 10, -4 },
{ -31979, 10, -4 },
{ -26377, 10, -4 },
{ -33122, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
10,
11,
11,
12,
14,
15,
15,
22,
23,
23,
24,
26,
27,
28
},
aid2 {
12,
18,
16,
24,
2,
14,
17,
17,
18,
16,
22,
23,
24,
26,
27,
28,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 998, 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 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 5
},
{
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 '00000371E07B38000000000000000000000000000001600000003C40
81000000000058B1F000001E00040800000C4CE19E0632CEF3181600A80335F35C028280202122
200898217E6CD80966F6C2F19396700866E611CBF907B0C0F00E80400140001A00000080028000
340000000000000000'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 "(19S)-8-[(2E)-2-tert-butoxyiminoethyl]-19-ethyl-7,19-dihyd
roxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9
),5,7,10,15(20)-heptaene-14,18-dione"
},
{
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 "(19S)-19-ethyl-7,19-dihydroxy-8-[(2E)-2-[(2-methylpropan-2
-yl)oxyimino]ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henei
cosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione"
},
{
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 "(19S)-19-ethyl-7,19-dihydroxy-8-[(2E)-2-[(2-
methylpropan-2-yl)oxyimino]ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,1
1.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-
heptaene-14,18-dione"
},
{
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 "(19S)-19-ethyl-7,19-dihydroxy-8-[(2E)-2-[(2-methylpropan-2
-yl)oxyimino]ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henic
osa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione"
},
{
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 "(19S)-19-ethyl-8-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]et
hyl]-7,19-bis(oxidanyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]h
enicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione"
},
{
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 "(19S)-8-[(2E)-2-tert-butyloximinoethyl]-19-ethyl-7,19-dihy
droxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4
(9),5,7,10,15(20)-heptaene-14,18-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H27N3O6/c1-5-26(33)18-11-20-22-14(12-29(20)23(
31)17(18)13-34-24(26)32)10-16-15(8-9-27-35-25(2,3)4)21(30)7-6-19(16)28-22/h6-7
,9-11,30,33H,5,8,12-13H2,1-4H3/b27-9+/t26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WWGRVPYRIPGMDW-CNRPVLOSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "477.18998559"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H27N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CC=NOC(C)(C)C)O)
N=C4C3=C2)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5C/C=N/OC(C)(
C)C)O)N=C4C3=C2)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 { 122, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.18998559"
}
},
count {
heavy-atom 35,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}