PC-Compounds ::= {
{
id {
id cid 1203912
},
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
},
element {
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
22
},
aid2 {
21,
38,
21,
7,
11,
29,
13,
20,
6,
7,
8,
23,
9,
10,
24,
13,
25,
12,
26,
27,
11,
14,
12,
28,
15,
30,
17,
16,
31,
18,
32,
18,
21,
19,
33,
34,
22,
35,
22,
36,
37
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 8,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 10,
bottom 9,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 13,
bottom 5,
below 25,
parity counterclockwise,
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
},
conformers {
{
x {
{ 61381, 10, -4 },
{ 4406, 10, -3 },
{ 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 },
{ 43958, 10, -4 },
{ 43798, 10, -4 },
{ 61719, 10, -4 },
{ 52778, 10, -4 },
{ 35298, 10, -4 },
{ 61799, 10, -4 },
{ 35298, 10, -4 },
{ 52619, 10, -4 },
{ 5274, 10, -3 },
{ 43958, 10, -4 },
{ 34399, 10, -4 },
{ 34399, 10, -4 },
{ 5132, 10, -3 },
{ 20462, 10, -4 },
{ 28346, 10, -4 },
{ 2391, 10, -3 },
{ 57988, 10, -4 },
{ 138, 10, -2 },
{ 38393, 10, -4 },
{ 67052, 10, -4 },
{ 29929, 10, -4 },
{ 6718, 10, -3 },
{ 29929, 10, -4 },
{ 57988, 10, -4 },
{ 43958, 10, -4 },
{ 61357, 10, -4 }
},
y {
{ 37263, 10, -4 },
{ 37196, 10, -4 },
{ -8463, 10, -4 },
{ -28463, 10, -4 },
{ -8463, 10, -4 },
{ 1537, 10, -4 },
{ -13463, 10, -4 },
{ -1151, 10, -3 },
{ 6537, 10, -4 },
{ 4584, 10, -4 },
{ 1537, 10, -4 },
{ -3463, 10, -4 },
{ -23463, 10, -4 },
{ 16952, 10, -4 },
{ 6606, 10, -4 },
{ 2223, 10, -3 },
{ -28463, 10, -4 },
{ 17022, 10, -4 },
{ -38463, 10, -4 },
{ -38463, 10, -4 },
{ 3223, 10, -3 },
{ -43463, 10, -4 },
{ -16915, 10, -4 },
{ 9989, 10, -4 },
{ -17713, 10, -4 },
{ -14602, 10, -4 },
{ -17179, 10, -4 },
{ 10478, 10, -4 },
{ -11563, 10, -4 },
{ -3463, 10, -4 },
{ 1999, 10, -3 },
{ 3444, 10, -4 },
{ -25363, 10, -4 },
{ 20101, 10, -4 },
{ -41563, 10, -4 },
{ -41563, 10, -4 },
{ -49663, 10, -4 },
{ 43463, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
7,
9,
9,
11,
13,
14,
15,
16,
17,
19,
20
},
aid2 {
13,
20,
23,
24,
25,
11,
14,
15,
17,
16,
18,
18,
19,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 464, 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 '00000371E07B30000000000000000000000000000001000000003C58
80000000000040B1C000001E00100800000D28C19E043CC892C81200A80334F74C008280203502
2008D8A1386CD80866F2C0959194710864D001C8D98798D9F39E88000200000200001000040000
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 "(3aS,4R,9bR)-4-(2-pyridyl)-3a,4,5,9b-tetrahydro-3H-cyclope
nta[c]quinoline-8-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 "(3aS,4R,9bR)-4-(2-pyridinyl)-3a,4,5,9b-tetrahydro-3H-cyclo
penta[c]quinoline-8-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 "(3aS,4R,9bR)-4-pyridin-
2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-car
boxylic 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 "(3aS,4R,9bR)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclop
enta[c]quinoline-8-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 "(3aS,4R,9bR)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclop
enta[c]quinoline-8-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 "(3aS,4R,9bR)-4-(2-pyridyl)-3a,4,5,9b-tetrahydro-3H-cyclope
nta[c]quinoline-8-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/C18H16N2O2/c21-18(22)11-7-8-15-14(10-11)12-4-3-5-
13(12)17(20-15)16-6-1-2-9-19-16/h1-4,6-10,12-13,17,20H,5H2,(H,21,22)/t12-,13+,
17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QTKRLZDSHXZXNP-IIYDPXPESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "292.121177757"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H16N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "292.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C=CC2C1C(NC3=C2C=C(C=C3)C(=O)O)C4=CC=CC=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C(=O)O)C4=CC=CC=N4"
},
{
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 { 622, 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 "292.121177757"
}
},
count {
heavy-atom 22,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}