PC-Compounds ::= {
{
id {
id cid 70548754
},
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
},
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,
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,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
17,
17,
17,
18,
18,
19,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
18,
20,
8,
42,
19,
27,
16,
20,
10,
11,
16,
14,
22,
9,
17,
20,
12,
15,
14,
15,
13,
32,
33,
16,
18,
14,
19,
34,
23,
35,
36,
37,
38,
21,
22,
24,
25,
39,
40,
41,
26,
43,
28,
44,
28,
30,
29,
45,
46,
47,
31,
48,
49,
50,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 17,
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
},
conformers {
{
x {
{ 7344, 10, -3 },
{ 9238, 10, -3 },
{ 38319, 10, -4 },
{ 473, 10, -2 },
{ 9114, 10, -3 },
{ 5596, 10, -3 },
{ 68736, 10, -4 },
{ 82381, 10, -4 },
{ 73281, 10, -4 },
{ 6462, 10, -3 },
{ 4859, 10, -3 },
{ 6462, 10, -3 },
{ 52641, 10, -4 },
{ 62528, 10, -4 },
{ 73281, 10, -4 },
{ 5596, 10, -3 },
{ 8728, 10, -3 },
{ 6446, 10, -3 },
{ 48276, 10, -4 },
{ 82461, 10, -4 },
{ 5429, 10, -3 },
{ 64589, 10, -4 },
{ 8218, 10, -3 },
{ 49744, 10, -4 },
{ 71055, 10, -4 },
{ 56008, 10, -4 },
{ 34138, 10, -4 },
{ 66736, 10, -4 },
{ 24181, 10, -4 },
{ 51898, 10, -4 },
{ 2, 10, 0 },
{ 44936, 10, -4 },
{ 43225, 10, -4 },
{ 7865, 10, -3 },
{ 91983, 10, -4 },
{ 92076, 10, -4 },
{ 6228, 10, -3 },
{ 58368, 10, -4 },
{ 76847, 10, -4 },
{ 79018, 10, -4 },
{ 87514, 10, -4 },
{ 95418, 10, -4 },
{ 4357, 10, -3 },
{ 77214, 10, -4 },
{ 33629, 10, -4 },
{ 40135, 10, -4 },
{ 70395, 10, -4 },
{ 2469, 10, -3 },
{ 18184, 10, -4 },
{ 46246, 10, -4 },
{ 49349, 10, -4 },
{ 5755, 10, -3 },
{ 14368, 10, -4 },
{ 17408, 10, -4 },
{ 25632, 10, -4 }
},
y {
{ 45968, 10, -4 },
{ 30228, 10, -4 },
{ -10784, 10, -4 },
{ 30276, 10, -4 },
{ 45727, 10, -4 },
{ 15276, 10, -4 },
{ -773, 10, -3 },
{ 30344, 10, -4 },
{ 25276, 10, -4 },
{ 10276, 10, -4 },
{ 8605, 10, -4 },
{ 30276, 10, -4 },
{ -473, 10, -4 },
{ 557, 10, -4 },
{ 15276, 10, -4 },
{ 25276, 10, -4 },
{ 21627, 10, -4 },
{ 40691, 10, -4 },
{ -9863, 10, -4 },
{ 4076, 10, -3 },
{ -18292, 10, -4 },
{ -17218, 10, -4 },
{ 13025, 10, -4 },
{ -28072, 10, -4 },
{ -25851, 10, -4 },
{ -36852, 10, -4 },
{ -19868, 10, -4 },
{ -35734, 10, -4 },
{ -2079, 10, -3 },
{ -45968, 10, -4 },
{ -29874, 10, -4 },
{ 13613, 10, -4 },
{ 5497, 10, -4 },
{ 12176, 10, -4 },
{ 17587, 10, -4 },
{ 25557, 10, -4 },
{ 46495, 10, -4 },
{ 39536, 10, -4 },
{ 16187, 10, -4 },
{ 7692, 10, -4 },
{ 9863, 10, -4 },
{ 24824, 10, -4 },
{ -28644, 10, -4 },
{ -25137, 10, -4 },
{ -26048, 10, -4 },
{ -21443, 10, -4 },
{ -40739, 10, -4 },
{ -14611, 10, -4 },
{ -19216, 10, -4 },
{ -4342, 10, -3 },
{ -5162, 10, -3 },
{ -48517, 10, -4 },
{ -27282, 10, -4 },
{ -35506, 10, -4 },
{ -32466, 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,
13,
13,
19,
21,
21,
22,
24,
25,
26
},
aid2 {
10,
16,
14,
22,
2,
12,
15,
15,
16,
14,
19,
21,
22,
24,
25,
26,
28,
28
}
}
}
}
}
},
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 { 851, 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
81000000000058B1F000001E00000800000C4CE19E0632CEF3081600A80325F25C028288202122
200898217C6CD80D66F6C4F19B967828E6E619CBF907B0C0E00E08000200000200001000040000
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)-19-ethyl-19-hydroxy-7-methyl-10-propoxy-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)-h
eptaene-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-19-hydroxy-7-methyl-10-propoxy-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-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-19-hydroxy-7-methyl-10-propoxy-17-ox
a-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 "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(19S)-19-ethyl-19-hydroxy-7-methyl-10-propoxy-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)-h
eptaene-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-7-methyl-19-oxidanyl-10-propoxy-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 "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(19S)-19-ethyl-19-hydroxy-7-methyl-10-propoxy-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/C24H24N2O5/c1-4-8-30-21-14-9-13(3)6-7-18(14)25-20
-15(21)11-26-19(20)10-17-16(22(26)27)12-31-23(28)24(17,29)5-2/h6-7,9-10,29H,4-
5,8,11-12H2,1-3H3/t24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RCBCAEZWSDXVDU-DEOSSOPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "420.16852187"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H24N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "420.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCOC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5
)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCOC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(
C=C5)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 "420.16852187"
}
},
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
}
}
}