PC-Compounds ::= {
{
id {
id cid 70673742
},
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
},
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,
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,
3,
4,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
18,
19,
20,
20,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29
},
aid2 {
9,
41,
20,
21,
12,
43,
17,
21,
28,
47,
13,
16,
17,
18,
25,
10,
12,
14,
11,
15,
17,
20,
21,
30,
15,
18,
22,
31,
32,
33,
19,
34,
35,
19,
23,
36,
37,
38,
39,
40,
24,
42,
25,
26,
27,
28,
44,
29,
45,
29,
46
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 10,
bottom 12,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 21,
bottom 9,
below 30,
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
},
conformers {
{
x {
{ 63264, 10, -4 },
{ 33868, 10, -4 },
{ 60489, 10, -4 },
{ 2, 10, 0 },
{ 44466, 10, -4 },
{ 55083, 10, -4 },
{ 34322, 10, -4 },
{ 54962, 10, -4 },
{ 53343, 10, -4 },
{ 4627, 10, -3 },
{ 35972, 10, -4 },
{ 52081, 10, -4 },
{ 4421, 10, -3 },
{ 6051, 10, -3 },
{ 50417, 10, -4 },
{ 30271, 10, -4 },
{ 29957, 10, -4 },
{ 46302, 10, -4 },
{ 37642, 10, -4 },
{ 30555, 10, -4 },
{ 4343, 10, -3 },
{ 58055, 10, -4 },
{ 37642, 10, -4 },
{ 46302, 10, -4 },
{ 54962, 10, -4 },
{ 46141, 10, -4 },
{ 64062, 10, -4 },
{ 55122, 10, -4 },
{ 64142, 10, -4 },
{ 57698, 10, -4 },
{ 63996, 10, -4 },
{ 66165, 10, -4 },
{ 56576, 10, -4 },
{ 26617, 10, -4 },
{ 24906, 10, -4 },
{ 26182, 10, -4 },
{ 25294, 10, -4 },
{ 64065, 10, -4 },
{ 56532, 10, -4 },
{ 52045, 10, -4 },
{ 67013, 10, -4 },
{ 32272, 10, -4 },
{ 60189, 10, -4 },
{ 40736, 10, -4 },
{ 69395, 10, -4 },
{ 69524, 10, -4 },
{ 6044, 10, -3 }
},
y {
{ -30382, 10, -4 },
{ -41102, 10, -4 },
{ -44617, 10, -4 },
{ -15404, 10, -4 },
{ -54469, 10, -4 },
{ 51348, 10, -4 },
{ -5093, 10, -4 },
{ 10656, 10, -4 },
{ -29126, 10, -4 },
{ -21838, 10, -4 },
{ -22911, 10, -4 },
{ -39204, 10, -4 },
{ -4062, 10, -4 },
{ -22153, 10, -4 },
{ -1235, 10, -3 },
{ 3985, 10, -4 },
{ -14482, 10, -4 },
{ 5656, 10, -4 },
{ 10656, 10, -4 },
{ -31502, 10, -4 },
{ -44523, 10, -4 },
{ -12459, 10, -4 },
{ 20656, 10, -4 },
{ 25656, 10, -4 },
{ 20656, 10, -4 },
{ 36071, 10, -4 },
{ 25724, 10, -4 },
{ 41349, 10, -4 },
{ 3614, 10, -3 },
{ -36579, 10, -4 },
{ -2728, 10, -3 },
{ -1961, 10, -3 },
{ -11636, 10, -4 },
{ 8994, 10, -4 },
{ 877, 10, -4 },
{ -27107, 10, -4 },
{ -34782, 10, -4 },
{ -10937, 10, -4 },
{ -6449, 10, -4 },
{ -13982, 10, -4 },
{ -25445, 10, -4 },
{ 23756, 10, -4 },
{ -5081, 10, -3 },
{ 39109, 10, -4 },
{ 22563, 10, -4 },
{ 3922, 10, -3 },
{ 54469, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
10,
10,
11,
12,
13,
18,
19,
23,
24,
24,
25,
26,
27,
28
},
aid2 {
13,
17,
18,
25,
1,
11,
15,
17,
3,
15,
19,
23,
24,
25,
26,
27,
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 { 822, 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
80000400000058B1F000001E00000800000C5CE19E0632CEF3081600A80325F25C028280202122
200898217E6CD80976F6C2F19396700867E611CBF907B8C0F00E00400100000200000080020000
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 "(19R,20S)-20-ethyl-7,19,20-trihydroxy-17-oxa-3,13-diazapen
tacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-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 "(19R,20S)-20-ethyl-7,19,20-trihydroxy-17-oxa-3,13-diazapen
tacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-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 "(19R,20S)-20-ethyl-7,19,20-trihydroxy-17-oxa
-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-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 "(19R,20S)-20-ethyl-7,19,20-trihydroxy-17-oxa-3,13-diazapen
tacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-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 "(19R,20S)-20-ethyl-7,19,20-tris(oxidanyl)-17-oxa-3,13-diaz
apentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen
e-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 "(19R,20S)-20-ethyl-7,19,20-trihydroxy-17-oxa-3,13-diazapen
tacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-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/C21H18N2O6/c1-2-21(28)14-7-16-17-11(5-10-6-12(24)
3-4-15(10)22-17)8-23(16)19(26)13(14)9-29-20(27)18(21)25/h3-7,18,24-25,28H,2,8-
9H2,1H3/t18-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JSWWPBVZHJUNLP-RXVVDRJESA-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, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "394.11648630"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H18N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "394.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1(C(C(=O)OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C=CC5=N4)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([C@H](C(=O)OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C=CC5=N
4)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 { 12, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "394.11648630"
}
},
count {
heavy-atom 29,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}