PC-Compounds ::= {
{
id {
id cid 3453217
},
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
},
element {
cl,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 5,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
17,
19,
20,
21
},
aid2 {
20,
18,
31,
19,
32,
18,
8,
8,
11,
15,
28,
17,
10,
11,
12,
22,
13,
14,
23,
18,
24,
16,
25,
26,
15,
17,
16,
27,
19,
29,
20,
21,
21,
30
},
order {
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 12,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 13,
bottom 14,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 9,
bottom 18,
below 24,
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
},
conformers {
{
x {
{ 5274, 10, -3 },
{ 35298, 10, -4 },
{ 70321, 10, -4 },
{ 52619, 10, -4 },
{ 34965, 10, -4 },
{ 26479, 10, -4 },
{ 52619, 10, -4 },
{ 3508, 10, -3 },
{ 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 },
{ 34642, 10, -4 },
{ 34642, 10, -4 },
{ 49328, 10, -4 },
{ 20462, 10, -4 },
{ 28346, 10, -4 },
{ 2391, 10, -3 },
{ 57988, 10, -4 },
{ 138, 10, -2 },
{ 6718, 10, -3 },
{ 35298, 10, -4 },
{ 75726, 10, -4 }
},
y {
{ 33446, 10, -4 },
{ -27246, 10, -4 },
{ 2722, 10, -4 },
{ -27246, 10, -4 },
{ 33068, 10, -4 },
{ 17968, 10, -4 },
{ -7246, 10, -4 },
{ 23068, 10, -4 },
{ -7246, 10, -4 },
{ 2754, 10, -4 },
{ -12246, 10, -4 },
{ -10294, 10, -4 },
{ 7754, 10, -4 },
{ 5801, 10, -4 },
{ 2754, 10, -4 },
{ -2246, 10, -4 },
{ 18169, 10, -4 },
{ -22246, 10, -4 },
{ 7822, 10, -4 },
{ 23446, 10, -4 },
{ 18238, 10, -4 },
{ -13412, 10, -4 },
{ 8919, 10, -4 },
{ -15346, 10, -4 },
{ -13386, 10, -4 },
{ -15963, 10, -4 },
{ 11694, 10, -4 },
{ -10346, 10, -4 },
{ -2246, 10, -4 },
{ 21317, 10, -4 },
{ -33446, 10, -4 },
{ 576, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
13,
13,
15,
17,
19,
20
},
aid2 {
12,
14,
18,
15,
17,
19,
20,
21,
21
}
}
}
}
}
},
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 { 493, 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 3
},
{
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 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 "2021.05.07"
},
value binary '00000371C07338000400000000000000000000000001000000003C40
00000000000040B10000001E02140800000D2EC1982430CE82D04200890224D24B008200002125
002888818F4E8A0A2632D3D3F384700864D011D8D807B8C8F08E80404121040210100080824208
042020000000000000'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-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclope
nta[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-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclope
nta[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-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahy
dro-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 "2021.05.07"
},
value sval "8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclope
nta[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-chloranyl-9-nitro-6-oxidanyl-3a,4,5,9b-tetrahydro-3H-cyc
lopenta[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-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclope
nta[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/C13H11ClN2O5/c14-7-4-8(17)11-9(12(7)16(20)21)5-2-
1-3-6(5)10(15-11)13(18)19/h1-2,4-6,10,15,17H,3H2,(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 "WGUAPOVFDKLQGB-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 { 26, 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 "310.0356491"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H11ClN2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "310.69"
},
{
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=C3O)Cl)[N+](=O)[O-])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 "C1C=CC2C1C(NC3=C2C(=C(C=C3O)Cl)[N+](=O)[O-])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 { 115, 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 "310.0356491"
}
},
count {
heavy-atom 21,
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
}
}
}