PC-Compounds ::= {
{
id {
id cid 70150399
},
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
},
element {
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,
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,
6,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
18,
18,
18,
19,
19,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
19,
20,
9,
42,
17,
20,
28,
30,
11,
13,
17,
16,
23,
27,
10,
18,
20,
12,
15,
15,
16,
17,
19,
14,
32,
33,
16,
21,
34,
24,
35,
36,
37,
38,
22,
27,
23,
25,
26,
39,
40,
41,
28,
43,
29,
44,
29,
45,
31,
46,
47,
48,
49,
50
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
triple,
single,
single,
single,
double,
single,
double,
single,
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
}
},
stereo {
tetrahedral {
center 9,
above 2,
top 18,
bottom 10,
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
},
conformers {
{
x {
{ 65079, 10, -4 },
{ 84019, 10, -4 },
{ 38939, 10, -4 },
{ 82779, 10, -4 },
{ 43536, 10, -4 },
{ 47599, 10, -4 },
{ 60375, 10, -4 },
{ 2, 10, 0 },
{ 7402, 10, -3 },
{ 6492, 10, -3 },
{ 56259, 10, -4 },
{ 56259, 10, -4 },
{ 40229, 10, -4 },
{ 4428, 10, -3 },
{ 6492, 10, -3 },
{ 54167, 10, -4 },
{ 47599, 10, -4 },
{ 78919, 10, -4 },
{ 56099, 10, -4 },
{ 741, 10, -2 },
{ 39915, 10, -4 },
{ 45929, 10, -4 },
{ 56228, 10, -4 },
{ 73819, 10, -4 },
{ 41382, 10, -4 },
{ 62694, 10, -4 },
{ 29957, 10, -4 },
{ 47647, 10, -4 },
{ 58375, 10, -4 },
{ 49376, 10, -4 },
{ 45266, 10, -4 },
{ 36574, 10, -4 },
{ 34864, 10, -4 },
{ 70289, 10, -4 },
{ 83622, 10, -4 },
{ 83714, 10, -4 },
{ 53918, 10, -4 },
{ 50007, 10, -4 },
{ 68486, 10, -4 },
{ 70657, 10, -4 },
{ 79152, 10, -4 },
{ 87056, 10, -4 },
{ 35209, 10, -4 },
{ 68853, 10, -4 },
{ 62034, 10, -4 },
{ 545, 10, -2 },
{ 53704, 10, -4 },
{ 39614, 10, -4 },
{ 42717, 10, -4 },
{ 50918, 10, -4 }
},
y {
{ 54585, 10, -4 },
{ 38845, 10, -4 },
{ 38893, 10, -4 },
{ 54344, 10, -4 },
{ -37351, 10, -4 },
{ 23893, 10, -4 },
{ 887, 10, -4 },
{ -3089, 10, -4 },
{ 38961, 10, -4 },
{ 33893, 10, -4 },
{ 18893, 10, -4 },
{ 38893, 10, -4 },
{ 17222, 10, -4 },
{ 8144, 10, -4 },
{ 23893, 10, -4 },
{ 9174, 10, -4 },
{ 33893, 10, -4 },
{ 30244, 10, -4 },
{ 49308, 10, -4 },
{ 49377, 10, -4 },
{ -1246, 10, -4 },
{ -9675, 10, -4 },
{ -8601, 10, -4 },
{ 21642, 10, -4 },
{ -19455, 10, -4 },
{ -17234, 10, -4 },
{ -2167, 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 },
{ 24804, 10, -4 },
{ 16308, 10, -4 },
{ 1848, 10, -3 },
{ 33441, 10, -4 },
{ -20027, 10, -4 },
{ -1652, 10, -3 },
{ -32122, 10, -4 },
{ -4896, 10, -3 },
{ -4103, 10, -3 },
{ -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,
9,
10,
10,
11,
12,
14,
14,
21,
22,
22,
23,
25,
26,
28
},
aid2 {
11,
17,
16,
23,
2,
12,
15,
15,
17,
16,
21,
22,
23,
25,
26,
28,
29,
29
}
}
}
}
}
},
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 { 933, 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 7
},
{
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 3
},
{
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
81000000000058B1F000001E00000800000C4CE19E0632CEF3081600B80725F25C02A288202122
200898217E6CD80DE6F6C4F19B967828E6E611CBF90FB0C0F00E80400100000200000080020000
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)-7-ethoxy-19-ethyl-19-hydroxy-14,18-dioxo-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-10-carbonitrile"
},
{
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)-7-ethoxy-19-ethyl-19-hydroxy-14,18-dioxo-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-10-carbonitrile"
},
{
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)-7-ethoxy-19-ethyl-19-hydroxy-14,18-dioxo-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)-heptaene-10-carbonitrile"
},
{
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)-7-ethoxy-19-ethyl-19-hydroxy-14,18-dioxo-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-10-carbonitrile"
},
{
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)-7-ethoxy-19-ethyl-19-oxidanyl-14,18-bis(oxidanyliden
e)-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-10-carbonitrile"
},
{
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)-7-ethoxy-19-ethyl-19-hydroxy-14,18-diketo-17-oxa-3,1
3-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20
)-heptaene-10-carbonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H19N3O5/c1-3-23(29)17-8-19-20-15(10-26(19)21(2
7)16(17)11-31-22(23)28)14(9-24)13-7-12(30-4-2)5-6-18(13)25-20/h5-8,29H,3-4,10-
11H2,1-2H3/t23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ICUHZZAIOUSOQA-QHCPKHFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 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 "417.13247072"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H19N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "417.4"
},
{
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=C(C5=C(C=CC(=C5)OCC)N=C4C3=C2)
C#N)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=C(C5=C(C=CC(=C5)OCC)N=C4C3
=C2)C#N)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 { 113, 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 "417.13247072"
}
},
count {
heavy-atom 31,
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
}
}
}