PC-Compounds ::= {
{
id {
id cid 70885252
},
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
},
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
24,
26,
26,
26,
27,
27,
27
},
aid2 {
19,
25,
12,
22,
44,
24,
45,
25,
8,
10,
12,
11,
17,
9,
28,
29,
11,
13,
11,
14,
15,
16,
30,
18,
31,
18,
19,
17,
20,
21,
32,
33,
34,
22,
35,
23,
36,
23,
37,
25,
26,
38,
27,
39,
40,
41,
42,
43
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 4,
top 25,
bottom 26,
below 38,
parity clockwise,
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
},
conformers {
{
x {
{ 5044, 10, -3 },
{ 7096, 10, -3 },
{ 143548, 10, -4 },
{ 2417, 10, -3 },
{ 37623, 10, -4 },
{ 84024, 10, -4 },
{ 10372, 10, -3 },
{ 92061, 10, -4 },
{ 100119, 10, -4 },
{ 87088, 10, -4 },
{ 97028, 10, -4 },
{ 73932, 10, -4 },
{ 1099, 10, -2 },
{ 80272, 10, -4 },
{ 66938, 10, -4 },
{ 116591, 10, -4 },
{ 113501, 10, -4 },
{ 70129, 10, -4 },
{ 57166, 10, -4 },
{ 126745, 10, -4 },
{ 120351, 10, -4 },
{ 133775, 10, -4 },
{ 130556, 10, -4 },
{ 33942, 10, -4 },
{ 40668, 10, -4 },
{ 36987, 10, -4 },
{ 30261, 10, -4 },
{ 962, 10, -2 },
{ 87906, 10, -4 },
{ 111816, 10, -4 },
{ 82251, 10, -4 },
{ 65994, 10, -4 },
{ 59516, 10, -4 },
{ 51924, 10, -4 },
{ 128593, 10, -4 },
{ 118367, 10, -4 },
{ 134687, 10, -4 },
{ 29772, 10, -4 },
{ 40781, 10, -4 },
{ 42475, 10, -4 },
{ 25673, 10, -4 },
{ 2609, 10, -3 },
{ 34849, 10, -4 },
{ 147714, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -129, 10, -4 },
{ 22329, 10, -4 },
{ 1891, 10, -4 },
{ -3279, 10, -4 },
{ 11521, 10, -4 },
{ 10463, 10, -4 },
{ -6451, 10, -4 },
{ 16313, 10, -4 },
{ 10491, 10, -4 },
{ 1006, 10, -4 },
{ 98, 10, -3 },
{ 1278, 10, -3 },
{ 1257, 10, -3 },
{ -6789, 10, -4 },
{ 5145, 10, -4 },
{ 5139, 10, -4 },
{ -4372, 10, -4 },
{ -4705, 10, -4 },
{ 727, 10, -3 },
{ 7461, 10, -4 },
{ -12219, 10, -4 },
{ -226, 10, -4 },
{ -10132, 10, -4 },
{ -5404, 10, -4 },
{ 1996, 10, -4 },
{ -14929, 10, -4 },
{ -22329, 10, -4 },
{ 20929, 10, -4 },
{ 20914, 10, -4 },
{ 18466, 10, -4 },
{ -12665, 10, -4 },
{ -9325, 10, -4 },
{ 13008, 10, -4 },
{ 10581, 10, -4 },
{ 13379, 10, -4 },
{ -18093, 10, -4 },
{ -14756, 10, -4 },
{ -9992, 10, -4 },
{ -19833, 10, -4 },
{ -12044, 10, -4 },
{ -18158, 10, -4 },
{ -26917, 10, -4 },
{ -26499, 10, -4 },
{ -2701, 10, -4 },
{ -7866, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up
},
aid1 {
6,
6,
7,
7,
9,
9,
10,
12,
13,
14,
15,
16,
16,
17,
20,
21,
22,
24
},
aid2 {
10,
12,
11,
17,
11,
13,
14,
15,
16,
18,
18,
17,
20,
21,
22,
23,
23,
4
}
}
}
}
}
},
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 { 688, 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 5
},
{
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
80000000000058B1F000001E00000800000C1CE19E0632CEF3081600A80325F25C028280202122
200898217E6CD80976F6C2F19396700866E611CBF987B0C0F00E00400100000200000080020000
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 "(2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl
(2R)-2-hydroxybutanoate"
},
{
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 "(2R)-2-hydroxybutanoic acid
(2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl ester"
},
{
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 "(2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl
)methyl (2R)-2-hydroxybutanoate"
},
{
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 "(2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl
(2R)-2-hydroxybutanoate"
},
{
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 "(2-oxidanyl-9-oxidanylidene-11H-indolizino[1,2-b]quinolin-
8-yl)methyl (2R)-2-oxidanylbutanoate"
},
{
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 "(2R)-2-hydroxybutyric acid
(2-hydroxy-9-keto-11H-indolizino[1,2-b]quinolin-8-yl)methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H18N2O5/c1-2-17(24)20(26)27-10-11-3-6-16-18-13
(9-22(16)19(11)25)7-12-8-14(23)4-5-15(12)21-18/h3-8,17,23-24H,2,9-10H2,1H3/t17
-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WTXQEJZMGJCNIU-QGZVFWFLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "366.12157168"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H18N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C(=O)OCC1=CC=C2C3=C(CN2C1=O)C=C4C=C(C=CC4=N3)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@H](C(=O)OCC1=CC=C2C3=C(CN2C1=O)C=C4C=C(C=CC4=N3)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 "366.12157168"
}
},
count {
heavy-atom 27,
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
}
}
}