PC-Compounds ::= {
{
id {
id cid 21117183
},
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
},
element {
o,
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,
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,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
18,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
27,
28
},
aid2 {
19,
20,
9,
40,
17,
20,
27,
44,
45,
46,
11,
13,
17,
16,
24,
10,
18,
20,
12,
14,
14,
16,
17,
19,
15,
29,
30,
31,
16,
21,
23,
32,
33,
34,
35,
22,
36,
24,
25,
37,
38,
39,
26,
27,
41,
28,
42,
28,
43
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 62563, 10, -4 },
{ 81503, 10, -4 },
{ 36423, 10, -4 },
{ 80264, 10, -4 },
{ 41021, 10, -4 },
{ 5369, 10, -4 },
{ 45083, 10, -4 },
{ 57859, 10, -4 },
{ 71504, 10, -4 },
{ 62404, 10, -4 },
{ 53744, 10, -4 },
{ 53744, 10, -4 },
{ 37713, 10, -4 },
{ 62404, 10, -4 },
{ 41764, 10, -4 },
{ 51652, 10, -4 },
{ 45083, 10, -4 },
{ 76403, 10, -4 },
{ 53583, 10, -4 },
{ 71584, 10, -4 },
{ 37399, 10, -4 },
{ 43413, 10, -4 },
{ 71304, 10, -4 },
{ 53712, 10, -4 },
{ 38867, 10, -4 },
{ 60178, 10, -4 },
{ 45131, 10, -4 },
{ 55859, 10, -4 },
{ 34059, 10, -4 },
{ 32348, 10, -4 },
{ 67773, 10, -4 },
{ 81106, 10, -4 },
{ 81199, 10, -4 },
{ 51403, 10, -4 },
{ 47492, 10, -4 },
{ 31226, 10, -4 },
{ 6597, 10, -3 },
{ 68142, 10, -4 },
{ 76637, 10, -4 },
{ 84541, 10, -4 },
{ 32693, 10, -4 },
{ 66337, 10, -4 },
{ 59518, 10, -4 },
{ 44641, 10, -4 },
{ 10739, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 96969, 10, -4 },
{ 8123, 10, -3 },
{ 81277, 10, -4 },
{ 96728, 10, -4 },
{ 5033, 10, -4 },
{ 46187, 10, -4 },
{ 66277, 10, -4 },
{ 43271, 10, -4 },
{ 81345, 10, -4 },
{ 76277, 10, -4 },
{ 61277, 10, -4 },
{ 81277, 10, -4 },
{ 59606, 10, -4 },
{ 66277, 10, -4 },
{ 50528, 10, -4 },
{ 51559, 10, -4 },
{ 76277, 10, -4 },
{ 72628, 10, -4 },
{ 91692, 10, -4 },
{ 91761, 10, -4 },
{ 41138, 10, -4 },
{ 3271, 10, -3 },
{ 64026, 10, -4 },
{ 33783, 10, -4 },
{ 22929, 10, -4 },
{ 2515, 10, -3 },
{ 14149, 10, -4 },
{ 15267, 10, -4 },
{ 64614, 10, -4 },
{ 56498, 10, -4 },
{ 63177, 10, -4 },
{ 68588, 10, -4 },
{ 76558, 10, -4 },
{ 97496, 10, -4 },
{ 90537, 10, -4 },
{ 40567, 10, -4 },
{ 67188, 10, -4 },
{ 58693, 10, -4 },
{ 60864, 10, -4 },
{ 75825, 10, -4 },
{ 22358, 10, -4 },
{ 25864, 10, -4 },
{ 10262, 10, -4 },
{ 0, 10, 0 },
{ 49287, 10, -4 },
{ 49287, 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,
9,
10,
10,
11,
12,
15,
15,
21,
22,
22,
24,
25,
26,
27
},
aid2 {
11,
17,
16,
24,
2,
12,
14,
14,
17,
16,
21,
22,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 774, 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 3
},
{
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 1
},
{
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
81000000000058B1F000001E00000800000C4CE19E0632CEF3081600A80325F25C028280202122
200898217E6CD80966F6C2F19396700866E611CBF907B0C0F00E00400100000200000080020000
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-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[
11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-di
one;hydrate"
},
{
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-17-oxa-3,13-diazapentacyclo[
11.8.0.02,11.04,9.015,20]heneicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-d
ione;hydrate"
},
{
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-17-oxa-3,13-diazapent
acyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21
),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;hydrate"
},
{
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-17-oxa-3,13-diazapentacyclo[
11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-di
one;hydrate"
},
{
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-7,19-bis(oxidanyl)-17-oxa-3,13-diazapentacy
clo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,1
8-dione;hydrate"
},
{
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-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[
11.8.0.02,11.04,9.015,20]heneicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-q
uinone;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H16N2O5.H2O/c1-2-20(26)14-7-16-17-11(5-10-6-12
(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25;/h3-7,23,26H,2,8-9H2,1H3
;1H2/t20-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZPGZCXPBPNMXNT-BDQAORGHSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.11648630"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H18N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.4"
},
{
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(C3=C2)N=C5C=CC(=CC5=C4)O)O.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(C3=C2)N=C5C=CC(=CC5=C4)O
)O.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 { 101, 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 "382.11648630"
}
},
count {
heavy-atom 28,
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 2,
tautomers -1
}
}
}