PC-Compounds ::= {
{
id {
id cid 71040908
},
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,
52,
53,
54,
55,
56
},
element {
o,
o,
o,
o,
o,
n,
n,
n,
c,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
13,
13,
13,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
30,
30,
30,
31,
31,
31
},
aid2 {
16,
24,
29,
22,
49,
28,
56,
29,
9,
12,
16,
11,
15,
20,
26,
27,
10,
32,
33,
11,
14,
12,
18,
14,
15,
17,
34,
23,
19,
20,
22,
21,
35,
21,
24,
36,
37,
38,
25,
25,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
29,
30,
50,
31,
51,
52,
53,
54,
55
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 28,
above 4,
top 29,
bottom 30,
below 50,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 7096, 10, -3 },
{ 5044, 10, -3 },
{ 143548, 10, -4 },
{ 2417, 10, -3 },
{ 37623, 10, -4 },
{ 84024, 10, -4 },
{ 10372, 10, -3 },
{ 139482, 10, -4 },
{ 92061, 10, -4 },
{ 100119, 10, -4 },
{ 97028, 10, -4 },
{ 87088, 10, -4 },
{ 116591, 10, -4 },
{ 1099, 10, -2 },
{ 113501, 10, -4 },
{ 73932, 10, -4 },
{ 126745, 10, -4 },
{ 80272, 10, -4 },
{ 66938, 10, -4 },
{ 129725, 10, -4 },
{ 70129, 10, -4 },
{ 133775, 10, -4 },
{ 120351, 10, -4 },
{ 57166, 10, -4 },
{ 130556, 10, -4 },
{ 142462, 10, -4 },
{ 146259, 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 },
{ 129437, 10, -4 },
{ 123576, 10, -4 },
{ 65994, 10, -4 },
{ 118367, 10, -4 },
{ 59516, 10, -4 },
{ 51924, 10, -4 },
{ 134687, 10, -4 },
{ 14838, 10, -3 },
{ 14431, 10, -3 },
{ 136544, 10, -4 },
{ 1417, 10, -2 },
{ 150461, 10, -4 },
{ 150818, 10, -4 },
{ 147714, 10, -4 },
{ 29772, 10, -4 },
{ 40781, 10, -4 },
{ 42475, 10, -4 },
{ 25673, 10, -4 },
{ 2609, 10, -3 },
{ 34849, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 19121, 10, -4 },
{ -3337, 10, -4 },
{ -1317, 10, -4 },
{ -6486, 10, -4 },
{ 8313, 10, -4 },
{ 7255, 10, -4 },
{ -9659, 10, -4 },
{ 15991, 10, -4 },
{ 13105, 10, -4 },
{ 7283, 10, -4 },
{ -2228, 10, -4 },
{ -2202, 10, -4 },
{ 1931, 10, -4 },
{ 9362, 10, -4 },
{ -758, 10, -3 },
{ 9573, 10, -4 },
{ 4253, 10, -4 },
{ -9997, 10, -4 },
{ 1937, 10, -4 },
{ 13799, 10, -4 },
{ -7913, 10, -4 },
{ -3434, 10, -4 },
{ -15427, 10, -4 },
{ 4063, 10, -4 },
{ -1334, 10, -3 },
{ 25537, 10, -4 },
{ 8637, 10, -4 },
{ -8612, 10, -4 },
{ -1212, 10, -4 },
{ -18137, 10, -4 },
{ -25537, 10, -4 },
{ 17721, 10, -4 },
{ 17707, 10, -4 },
{ 15259, 10, -4 },
{ -15872, 10, -4 },
{ 19992, 10, -4 },
{ 14591, 10, -4 },
{ -12533, 10, -4 },
{ -21301, 10, -4 },
{ 98, 10, -2 },
{ 7373, 10, -4 },
{ -17964, 10, -4 },
{ 23689, 10, -4 },
{ 31455, 10, -4 },
{ 27384, 10, -4 },
{ 4436, 10, -4 },
{ 4078, 10, -4 },
{ 12839, 10, -4 },
{ -5908, 10, -4 },
{ -132, 10, -2 },
{ -2304, 10, -3 },
{ -15252, 10, -4 },
{ -21366, 10, -4 },
{ -30124, 10, -4 },
{ -29707, 10, -4 },
{ -11074, 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,
10,
10,
12,
13,
13,
13,
15,
16,
17,
18,
19,
22,
23,
28
},
aid2 {
12,
16,
11,
15,
11,
14,
18,
14,
15,
17,
23,
19,
22,
21,
21,
25,
25,
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 { 779, 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 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 7
},
{
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
200898217E6CD80976F6C2F19396700866E611CBF987B0C0F00E80400140001A00000080028000
340000000000000000'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 "[1-[(dimethylamino)methyl]-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
[1-[(dimethylamino)methyl]-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 "[1-[(dimethylamino)methyl]-2-hydroxy-9-oxo-11H-indo
lizino[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 "[1-[(dimethylamino)methyl]-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 "[1-[(dimethylamino)methyl]-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
[1-[(dimethylamino)methyl]-2-hydroxy-9-keto-11H-indolizino[1,2-b]quinolin-8-y
l]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/C23H25N3O5/c1-4-19(27)23(30)31-12-13-5-7-18-21-14
(10-26(18)22(13)29)9-15-16(11-25(2)3)20(28)8-6-17(15)24-21/h5-9,19,27-28H,4,10
-12H2,1-3H3/t19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MLBHGLVPRVBQRV-LJQANCHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 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 "423.17942091"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H25N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "423.5"
},
{
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=NC4=C(C=C3CN2C1=O)C(=C(C=C4)O)CN(C)C
)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=NC4=C(C=C3CN2C1=O)C(=C(C=C4)O)CN
(C)C)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 { 103, 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 "423.17942091"
}
},
count {
heavy-atom 31,
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
}
}
}