PC-Compounds ::= {
{
id {
id cid 70642078
},
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
},
element {
o,
o,
o,
o,
o,
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,
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,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
31,
32,
32,
32
},
aid2 {
19,
20,
8,
45,
16,
29,
31,
31,
10,
11,
16,
14,
23,
9,
18,
20,
13,
15,
14,
15,
12,
33,
34,
14,
17,
16,
19,
35,
21,
22,
24,
36,
37,
38,
39,
26,
23,
25,
28,
40,
41,
27,
42,
43,
44,
29,
46,
47,
48,
30,
49,
50,
51,
52,
30,
53,
32,
54,
55,
56
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 18,
bottom 9,
below 20,
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
},
conformers {
{
x {
{ 59302, 10, -4 },
{ 78242, 10, -4 },
{ 33162, 10, -4 },
{ 3776, 10, -3 },
{ 53549, 10, -4 },
{ 41822, 10, -4 },
{ 54598, 10, -4 },
{ 68243, 10, -4 },
{ 59143, 10, -4 },
{ 50482, 10, -4 },
{ 34452, 10, -4 },
{ 38503, 10, -4 },
{ 50482, 10, -4 },
{ 4839, 10, -3 },
{ 59143, 10, -4 },
{ 41822, 10, -4 },
{ 34138, 10, -4 },
{ 73142, 10, -4 },
{ 50322, 10, -4 },
{ 68323, 10, -4 },
{ 40152, 10, -4 },
{ 24181, 10, -4 },
{ 50451, 10, -4 },
{ 68042, 10, -4 },
{ 35606, 10, -4 },
{ 77002, 10, -4 },
{ 56917, 10, -4 },
{ 2, 10, 0 },
{ 4187, 10, -3 },
{ 52598, 10, -4 },
{ 43599, 10, -4 },
{ 39489, 10, -4 },
{ 30798, 10, -4 },
{ 29087, 10, -4 },
{ 64512, 10, -4 },
{ 77845, 10, -4 },
{ 77937, 10, -4 },
{ 48142, 10, -4 },
{ 4423, 10, -3 },
{ 2469, 10, -3 },
{ 18184, 10, -4 },
{ 62709, 10, -4 },
{ 6488, 10, -3 },
{ 73376, 10, -4 },
{ 8128, 10, -3 },
{ 29432, 10, -4 },
{ 8236, 10, -3 },
{ 77026, 10, -4 },
{ 63076, 10, -4 },
{ 14368, 10, -4 },
{ 17408, 10, -4 },
{ 25632, 10, -4 },
{ 56257, 10, -4 },
{ 33837, 10, -4 },
{ 3694, 10, -3 },
{ 45141, 10, -4 }
},
y {
{ 54585, 10, -4 },
{ 38845, 10, -4 },
{ 38893, 10, -4 },
{ -37351, 10, -4 },
{ -44471, 10, -4 },
{ 23893, 10, -4 },
{ 887, 10, -4 },
{ 38961, 10, -4 },
{ 33893, 10, -4 },
{ 18893, 10, -4 },
{ 17222, 10, -4 },
{ 8144, 10, -4 },
{ 38893, 10, -4 },
{ 9174, 10, -4 },
{ 23893, 10, -4 },
{ 33893, 10, -4 },
{ -1246, 10, -4 },
{ 30244, 10, -4 },
{ 49308, 10, -4 },
{ 49377, 10, -4 },
{ -9675, 10, -4 },
{ -2167, 10, -4 },
{ -8601, 10, -4 },
{ 21642, 10, -4 },
{ -19455, 10, -4 },
{ 54344, 10, -4 },
{ -17234, 10, -4 },
{ -11252, 10, -4 },
{ -28235, 10, -4 },
{ -27117, 10, -4 },
{ -45469, 10, -4 },
{ -54585, 10, -4 },
{ 2223, 10, -3 },
{ 14114, 10, -4 },
{ 20793, 10, -4 },
{ 26204, 10, -4 },
{ 34174, 10, -4 },
{ 55112, 10, -4 },
{ 48153, 10, -4 },
{ 4012, 10, -4 },
{ -593, 10, -4 },
{ 24804, 10, -4 },
{ 16308, 10, -4 },
{ 1848, 10, -3 },
{ 33441, 10, -4 },
{ -20027, 10, -4 },
{ 51223, 10, -4 },
{ 60544, 10, -4 },
{ -1652, 10, -3 },
{ -866, 10, -3 },
{ -16884, 10, -4 },
{ -13844, 10, -4 },
{ -32122, 10, -4 },
{ -52037, 10, -4 },
{ -60237, 10, -4 },
{ -57134, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
9,
9,
10,
12,
12,
13,
17,
21,
21,
23,
25,
27,
29
},
aid2 {
10,
16,
14,
23,
2,
13,
15,
15,
14,
17,
16,
21,
23,
25,
27,
29,
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 { 923, 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 6
},
{
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 4
},
{
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
81000000000058B1F000001E00000800000C4CE19E0632CEF3081600A80325F25C008288202122
200898213E6CD80D66E6C4F19B967A28E6E611CBF907B0C0F00E80400100000200000080020000
040000000000000000'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)-10,19-diethyl-19-hydroxy-18-methylene-14-oxo-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)-heptaen-7-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
[(19S)-10,19-diethyl-19-hydroxy-18-methylene-14-oxo-17-oxa-3,13-diazapentacyc
lo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-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 "[(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-o
xo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.01
5,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-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 "[(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-17-o
xa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,
15(20)-heptaen-7-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 "[(19S)-10,19-diethyl-18-methylidene-19-oxidanyl-14-oxidany
lidene-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)-heptaen-7-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
[(19S)-10,19-diethyl-19-hydroxy-14-keto-18-methylene-17-oxa-3,13-diazapentacy
clo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-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/C25H24N2O5/c1-5-16-17-9-15(32-14(4)28)7-8-21(17)2
6-23-18(16)11-27-22(23)10-20-19(24(27)29)12-31-13(3)25(20,30)6-2/h7-10,30H,3,5
-6,11-12H2,1-2,4H3/t25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XTOOSJOXALQVHR-RUZDIDTESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.16852187"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H24N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C2CN3C(=CC4=C(C3=O)COC(=C)C4(CC)O)C2=NC5=C1C=C(C=C5)O
C(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C2CN3C(=CC4=C(C3=O)COC(=C)[C@@]4(CC)O)C2=NC5=C1C=C(C=
C5)OC(=O)C"
},
{
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 { 89, 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 "432.16852187"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}