PC-Compounds ::= {
{
id {
id cid 3136298
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
15,
15,
16,
16,
17,
18,
19,
19,
19
},
aid2 {
14,
31,
14,
18,
7,
11,
26,
6,
7,
8,
20,
9,
10,
21,
14,
22,
12,
23,
24,
11,
13,
12,
25,
15,
27,
16,
28,
17,
29,
17,
18,
30,
19,
32,
33,
34
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 8,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 9,
bottom 10,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 5,
bottom 14,
below 22,
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
},
conformers {
{
x {
{ 52619, 10, -4 },
{ 35298, 10, -4 },
{ 4406, 10, -3 },
{ 52619, 10, -4 },
{ 35298, 10, -4 },
{ 35298, 10, -4 },
{ 43958, 10, -4 },
{ 25836, 10, -4 },
{ 43958, 10, -4 },
{ 25836, 10, -4 },
{ 52619, 10, -4 },
{ 2, 10, 0 },
{ 43798, 10, -4 },
{ 43958, 10, -4 },
{ 61719, 10, -4 },
{ 52778, 10, -4 },
{ 61799, 10, -4 },
{ 5274, 10, -3 },
{ 61381, 10, -4 },
{ 34642, 10, -4 },
{ 34642, 10, -4 },
{ 49328, 10, -4 },
{ 20462, 10, -4 },
{ 28346, 10, -4 },
{ 2391, 10, -3 },
{ 57988, 10, -4 },
{ 138, 10, -2 },
{ 38393, 10, -4 },
{ 67052, 10, -4 },
{ 6718, 10, -3 },
{ 52619, 10, -4 },
{ 64501, 10, -4 },
{ 66738, 10, -4 },
{ 5826, 10, -3 }
},
y {
{ -29763, 10, -4 },
{ -29763, 10, -4 },
{ 35896, 10, -4 },
{ -9763, 10, -4 },
{ -9763, 10, -4 },
{ 237, 10, -4 },
{ -14763, 10, -4 },
{ -1281, 10, -3 },
{ 5237, 10, -4 },
{ 3284, 10, -4 },
{ 237, 10, -4 },
{ -4763, 10, -4 },
{ 15652, 10, -4 },
{ -24763, 10, -4 },
{ 5306, 10, -4 },
{ 2093, 10, -3 },
{ 15722, 10, -4 },
{ 3093, 10, -3 },
{ 35963, 10, -4 },
{ -15928, 10, -4 },
{ 6402, 10, -4 },
{ -17863, 10, -4 },
{ -15902, 10, -4 },
{ -18479, 10, -4 },
{ 9178, 10, -4 },
{ -12863, 10, -4 },
{ -4763, 10, -4 },
{ 1869, 10, -3 },
{ 2144, 10, -4 },
{ 18801, 10, -4 },
{ -35963, 10, -4 },
{ 30606, 10, -4 },
{ 39084, 10, -4 },
{ 4132, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
9,
9,
11,
13,
15,
16
},
aid2 {
8,
10,
14,
11,
13,
15,
16,
17,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 431, 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 4
},
{
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 2
},
{
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 '00000371C07230000000000000000000000000000001000000003C40
00000000000040B10000001E00100800000D2CC1980432C882C002008802A4D248008200002502
000888818864C80A2032C095B1846108649000D8C98798C9F09E88000200000200001000040000
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 "8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-
carboxylic acid"
},
{
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 "8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-
carboxylic acid"
},
{
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 "8-acetyl-3a,4,5,9b-tetrahydro-3H-cycl
openta[c]quinoline-4-carboxylic acid"
},
{
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 "8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-
carboxylic acid"
},
{
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 "8-ethanoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-
4-carboxylic acid"
},
{
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 "8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-
carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H15NO3/c1-8(17)9-5-6-13-12(7-9)10-3-2-4-11(10)
14(16-13)15(18)19/h2-3,5-7,10-11,14,16H,4H2,1H3,(H,18,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MAHHEUJIITYGOD-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "257.10519334"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H15NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "257.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)C1=CC2=C(C=C1)NC(C3C2C=CC3)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(=O)C1=CC2=C(C=C1)NC(C3C2C=CC3)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 { 664, 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 "257.10519334"
}
},
count {
heavy-atom 19,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}