PC-Compounds ::= {
{
id {
id cid 70522797
},
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,
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,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
15,
17,
17,
17,
18,
18,
19,
19,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
19,
20,
8,
41,
11,
42,
16,
20,
9,
11,
16,
14,
22,
10,
17,
20,
14,
15,
13,
15,
12,
29,
14,
18,
16,
19,
30,
23,
31,
32,
21,
24,
33,
34,
22,
25,
26,
35,
36,
37,
38,
39,
40,
27,
43,
28,
44,
28,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 17,
bottom 10,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 6,
bottom 12,
below 29,
parity any,
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 {
{ 58776, 10, -4 },
{ 77716, 10, -4 },
{ 24141, 10, -4 },
{ 32636, 10, -4 },
{ 76476, 10, -4 },
{ 41296, 10, -4 },
{ 54072, 10, -4 },
{ 67716, 10, -4 },
{ 49956, 10, -4 },
{ 58616, 10, -4 },
{ 33926, 10, -4 },
{ 37977, 10, -4 },
{ 49956, 10, -4 },
{ 47864, 10, -4 },
{ 58616, 10, -4 },
{ 41296, 10, -4 },
{ 72616, 10, -4 },
{ 33612, 10, -4 },
{ 49796, 10, -4 },
{ 67797, 10, -4 },
{ 39626, 10, -4 },
{ 49925, 10, -4 },
{ 67516, 10, -4 },
{ 23654, 10, -4 },
{ 35079, 10, -4 },
{ 56391, 10, -4 },
{ 41344, 10, -4 },
{ 52071, 10, -4 },
{ 32308, 10, -4 },
{ 63986, 10, -4 },
{ 77319, 10, -4 },
{ 77411, 10, -4 },
{ 47615, 10, -4 },
{ 43704, 10, -4 },
{ 62183, 10, -4 },
{ 64354, 10, -4 },
{ 72849, 10, -4 },
{ 23083, 10, -4 },
{ 17481, 10, -4 },
{ 24226, 10, -4 },
{ 80753, 10, -4 },
{ 2, 10, 0 },
{ 28906, 10, -4 },
{ 6255, 10, -3 },
{ 38795, 10, -4 },
{ 55731, 10, -4 }
},
y {
{ 4141, 10, -3 },
{ 2567, 10, -3 },
{ 6109, 10, -4 },
{ 25718, 10, -4 },
{ 41168, 10, -4 },
{ 10718, 10, -4 },
{ -12288, 10, -4 },
{ 25786, 10, -4 },
{ 5718, 10, -4 },
{ 20718, 10, -4 },
{ 4047, 10, -4 },
{ -5031, 10, -4 },
{ 25718, 10, -4 },
{ -4001, 10, -4 },
{ 10718, 10, -4 },
{ 20718, 10, -4 },
{ 17068, 10, -4 },
{ -14421, 10, -4 },
{ 36133, 10, -4 },
{ 36202, 10, -4 },
{ -2285, 10, -3 },
{ -21776, 10, -4 },
{ 8467, 10, -4 },
{ -15342, 10, -4 },
{ -3263, 10, -3 },
{ -30409, 10, -4 },
{ -4141, 10, -3 },
{ -40292, 10, -4 },
{ 10032, 10, -4 },
{ 7618, 10, -4 },
{ 13028, 10, -4 },
{ 20999, 10, -4 },
{ 41937, 10, -4 },
{ 34978, 10, -4 },
{ 11628, 10, -4 },
{ 3133, 10, -4 },
{ 5305, 10, -4 },
{ -9169, 10, -4 },
{ -15914, 10, -4 },
{ -21516, 10, -4 },
{ 20266, 10, -4 },
{ 1494, 10, -4 },
{ -33202, 10, -4 },
{ -29695, 10, -4 },
{ -47062, 10, -4 },
{ -45297, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
9,
10,
10,
11,
12,
12,
13,
18,
21,
21,
22,
25,
26,
27
},
aid2 {
9,
16,
14,
22,
2,
15,
13,
15,
3,
14,
18,
16,
21,
22,
25,
26,
27,
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 { 805, 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 2
},
{
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
81000000000058B1F000001E00000800000C4CE19E0632C8F3081600A80325F25C028280202102
20089821786CD80976F6C0F19196700866E601CBF907B0D0E30E80000000000200000000000000
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-12,19-dihydroxy-10-methyl-17-oxa-3,13-diaza
pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-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 "(19S)-19-ethyl-12,19-dihydroxy-10-methyl-17-oxa-3,13-diaza
pentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4,6,8,10,15(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-12,19-dihydroxy-10-methyl-17-oxa-3,1
3-diazapentacyclo[11.8.0.02,11.04,9.015,20]he
nicosa-1(21),2,4,6,8,10,15(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-12,19-dihydroxy-10-methyl-17-oxa-3,13-diaza
pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-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 "(19S)-19-ethyl-10-methyl-12,19-bis(oxidanyl)-17-oxa-3,13-d
iazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-hepta
ene-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-12,19-dihydroxy-10-methyl-17-oxa-3,13-diaza
pentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4,6,8,10,15(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/C21H18N2O5/c1-3-21(27)13-8-15-17-16(10(2)11-6-4-5
-7-14(11)22-17)19(25)23(15)18(24)12(13)9-28-20(21)26/h4-8,19,25,27H,3,9H2,1-2H
3/t19?,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 "NOQDPTHMMCGDDD-QWAKEFERSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 8, 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 "378.12157168"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H18N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "378.4"
},
{
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)N3C(C4=C(C5=CC=CC=C5N=C4C3=C2)C)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)N3C(C4=C(C5=CC=CC=C5N=C4C3=C2)C)
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 { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "378.12157168"
}
},
count {
heavy-atom 28,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}