PC-Compounds ::= {
{
id {
id cid 646406
},
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
},
element {
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
15,
15,
16,
17,
17,
17,
18,
18,
18
},
aid2 {
14,
35,
14,
6,
10,
25,
5,
6,
7,
19,
8,
9,
20,
14,
21,
11,
22,
23,
10,
13,
11,
24,
12,
26,
15,
17,
16,
27,
16,
18,
28,
29,
30,
31,
32,
33,
34
},
order {
single,
single,
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,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 6,
bottom 7,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 8,
bottom 9,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 4,
bottom 14,
below 21,
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
},
conformers {
{
x {
{ 35298, 10, -4 },
{ 52619, 10, -4 },
{ 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 },
{ 61719, 10, -4 },
{ 43798, 10, -4 },
{ 43958, 10, -4 },
{ 61799, 10, -4 },
{ 52778, 10, -4 },
{ 70321, 10, -4 },
{ 70479, 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 },
{ 52754, 10, -4 },
{ 67159, 10, -4 },
{ 75654, 10, -4 },
{ 73482, 10, -4 },
{ 73558, 10, -4 },
{ 7586, 10, -3 },
{ 67399, 10, -4 },
{ 35298, 10, -4 }
},
y {
{ -22246, 10, -4 },
{ -22246, 10, -4 },
{ -2246, 10, -4 },
{ -2246, 10, -4 },
{ 7754, 10, -4 },
{ -7246, 10, -4 },
{ -5294, 10, -4 },
{ 12754, 10, -4 },
{ 10801, 10, -4 },
{ 7754, 10, -4 },
{ 2754, 10, -4 },
{ 12822, 10, -4 },
{ 23169, 10, -4 },
{ -17246, 10, -4 },
{ 23238, 10, -4 },
{ 28446, 10, -4 },
{ 7722, 10, -4 },
{ 28205, 10, -4 },
{ -8412, 10, -4 },
{ 13919, 10, -4 },
{ -10346, 10, -4 },
{ -8386, 10, -4 },
{ -10963, 10, -4 },
{ 16694, 10, -4 },
{ -5346, 10, -4 },
{ 2754, 10, -4 },
{ 26206, 10, -4 },
{ 34646, 10, -4 },
{ 2389, 10, -4 },
{ 456, 10, -3 },
{ 13056, 10, -4 },
{ 22824, 10, -4 },
{ 31284, 10, -4 },
{ 33586, 10, -4 },
{ -28446, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
6,
8,
8,
10,
12,
13,
15
},
aid2 {
7,
9,
14,
10,
13,
12,
15,
16,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 379, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07230000000000000000000000000000001000000003C40
00000000000040B10000001E00100800000D28C1980432C882C00200880224D248008200002100
000888818844880A2032C091B1846008649000D8C80798C8F08EC0000240001200008000048000
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin
e-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 "2021.10.14"
},
value sval "6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin
e-4-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-
cyclopenta[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 "2021.10.14"
},
value sval "6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin
e-4-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin
e-4-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin
e-4-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H17NO2/c1-8-6-7-12-10-4-3-5-11(10)14(15(17)18)
16-13(12)9(8)2/h3-4,6-7,10-11,14,16H,5H2,1-2H3,(H,17,18)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UORZCPZFZNBVDZ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 32, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "243.125928785"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H17NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "243.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C2=C(C=C1)C3C=CCC3C(N2)C(=O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C2=C(C=C1)C3C=CCC3C(N2)C(=O)O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 493, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "243.125928785"
}
},
count {
heavy-atom 18,
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
}
}
}