PC-Compounds ::= {
{
id {
id cid 16757867
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
18,
20,
20,
21,
22,
22,
22,
23,
24,
25,
25,
26,
27,
28,
29,
29,
29,
30,
30,
31
},
aid2 {
10,
39,
13,
43,
19,
29,
18,
44,
19,
23,
24,
27,
50,
28,
51,
11,
12,
16,
14,
19,
32,
13,
33,
34,
15,
35,
15,
17,
18,
22,
36,
37,
20,
38,
21,
21,
23,
24,
40,
41,
42,
25,
26,
26,
27,
28,
30,
31,
45,
46,
47,
31,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 11,
bottom 12,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 14,
bottom 19,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 15,
below 35,
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,
47,
48,
49,
50,
51
},
conformers {
{
x {
{ 24967, 10, -4 },
{ 44143, 10, -4 },
{ 35541, 10, -4 },
{ 61627, 10, -4 },
{ 5286, 10, -3 },
{ 79111, 10, -4 },
{ 79111, 10, -4 },
{ 97483, 10, -4 },
{ 97483, 10, -4 },
{ 34966, 10, -4 },
{ 44027, 10, -4 },
{ 34966, 10, -4 },
{ 44027, 10, -4 },
{ 52967, 10, -4 },
{ 52967, 10, -4 },
{ 3, 10, 0 },
{ 61627, 10, -4 },
{ 61627, 10, -4 },
{ 44143, 10, -4 },
{ 70287, 10, -4 },
{ 70287, 10, -4 },
{ 2, 10, 0 },
{ 79226, 10, -4 },
{ 79226, 10, -4 },
{ 88287, 10, -4 },
{ 88287, 10, -4 },
{ 97599, 10, -4 },
{ 97599, 10, -4 },
{ 35657, 10, -4 },
{ 107037, 10, -4 },
{ 107037, 10, -4 },
{ 38688, 10, -4 },
{ 32876, 10, -4 },
{ 28858, 10, -4 },
{ 49438, 10, -4 },
{ 28947, 10, -4 },
{ 35834, 10, -4 },
{ 61627, 10, -4 },
{ 21846, 10, -4 },
{ 19976, 10, -4 },
{ 138, 10, -2 },
{ 20024, 10, -4 },
{ 3881, 10, -3 },
{ 56258, 10, -4 },
{ 29457, 10, -4 },
{ 35728, 10, -4 },
{ 41856, 10, -4 },
{ 112394, 10, -4 },
{ 112394, 10, -4 },
{ 102816, 10, -4 },
{ 102816, 10, -4 }
},
y {
{ 507, 10, -4 },
{ 26099, 10, -4 },
{ -19692, 10, -4 },
{ 25753, 10, -4 },
{ -19492, 10, -4 },
{ -14593, 10, -4 },
{ 26099, 10, -4 },
{ -15023, 10, -4 },
{ 2653, 10, -3 },
{ 545, 10, -4 },
{ -4593, 10, -4 },
{ 10961, 10, -4 },
{ 161, 10, -2 },
{ 753, 10, -4 },
{ 10753, 10, -4 },
{ -8134, 10, -4 },
{ -4247, 10, -4 },
{ 15753, 10, -4 },
{ -14593, 10, -4 },
{ 753, 10, -4 },
{ 10753, 10, -4 },
{ -8173, 10, -4 },
{ -4593, 10, -4 },
{ 161, 10, -2 },
{ 545, 10, -4 },
{ 10961, 10, -4 },
{ -5024, 10, -4 },
{ 16531, 10, -4 },
{ -29692, 10, -4 },
{ 328, 10, -4 },
{ 11178, 10, -4 },
{ -7745, 10, -4 },
{ 16798, 10, -4 },
{ 99, 10, -2 },
{ 19127, 10, -4 },
{ -14244, 10, -4 },
{ -10232, 10, -4 },
{ -10447, 10, -4 },
{ 5864, 10, -4 },
{ -1973, 10, -4 },
{ -8197, 10, -4 },
{ -14373, 10, -4 },
{ 29261, 10, -4 },
{ 28853, 10, -4 },
{ -29764, 10, -4 },
{ -35891, 10, -4 },
{ -2962, 10, -3 },
{ -2792, 10, -4 },
{ 14299, 10, -4 },
{ -18185, 10, -4 },
{ 29692, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
13,
14,
14,
15,
17,
18,
20,
25,
25,
26,
27,
28,
30
},
aid2 {
1,
19,
2,
15,
17,
18,
20,
21,
21,
26,
27,
28,
30,
31,
31
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 768, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E0783C000000000000000000000000000000000000003060
C1800000000000C14000001A00000800000D54A09802320E800006008802A0D208000200002420
000888010608C808373682151280714025E011089987CBECFCCEC100030000180000C200061000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(2R)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-ca
rboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydr
o-1H-tetracene-1-carboxylic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(2R)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-
tetracene-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(2R)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-ca
rboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(2R)-2-ethyl-2,4,5,7,10-pentakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydr
o-1H-tetracene-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-diketo-3,4-dihyd
ro-1H-tetracene-1-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H20O9/c1-3-22(30)7-12(25)13-8(17(22)21(29)31-2
)6-9-14(19(13)27)20(28)16-11(24)5-4-10(23)15(16)18(9)26/h4-6,12,17,23-25,27,30
H,3,7H2,1-2H3/t12?,17?,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RWCVSDKDFSVZNF-DYWFVNMLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 27, 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 "428.11073221"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H20O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O
)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[C@]1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)
O)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 162, 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 "428.11073221"
}
},
count {
heavy-atom 31,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}