PC-Compounds ::= {
{
id {
id cid 72191946
},
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
},
element {
cl,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16
},
aid2 {
15,
10,
6,
10,
12,
8,
11,
23,
6,
7,
8,
17,
9,
18,
10,
19,
20,
21,
22,
11,
13,
14,
24,
25,
26,
15,
27,
16,
28,
16,
29
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 8,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 5,
bottom 9,
below 18,
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
},
conformers {
{
x {
{ 6274, 10, -3 },
{ 2, 10, 0 },
{ 35836, 10, -4 },
{ 62619, 10, -4 },
{ 45298, 10, -4 },
{ 45298, 10, -4 },
{ 35836, 10, -4 },
{ 53958, 10, -4 },
{ 53958, 10, -4 },
{ 3, 10, 0 },
{ 62619, 10, -4 },
{ 32729, 10, -4 },
{ 53798, 10, -4 },
{ 71719, 10, -4 },
{ 62778, 10, -4 },
{ 71799, 10, -4 },
{ 44642, 10, -4 },
{ 44642, 10, -4 },
{ 30462, 10, -4 },
{ 38346, 10, -4 },
{ 49973, 10, -4 },
{ 57944, 10, -4 },
{ 67988, 10, -4 },
{ 38623, 10, -4 },
{ 30803, 10, -4 },
{ 26836, 10, -4 },
{ 48393, 10, -4 },
{ 77052, 10, -4 },
{ 7718, 10, -3 }
},
y {
{ 22846, 10, -4 },
{ -12846, 10, -4 },
{ -4799, 10, -4 },
{ -17846, 10, -4 },
{ -17846, 10, -4 },
{ -7846, 10, -4 },
{ -20894, 10, -4 },
{ -22846, 10, -4 },
{ -2846, 10, -4 },
{ -12846, 10, -4 },
{ -7846, 10, -4 },
{ 4706, 10, -4 },
{ 7569, 10, -4 },
{ -2778, 10, -4 },
{ 12846, 10, -4 },
{ 7638, 10, -4 },
{ -24012, 10, -4 },
{ -1681, 10, -4 },
{ -23986, 10, -4 },
{ -26563, 10, -4 },
{ -27596, 10, -4 },
{ -27596, 10, -4 },
{ -20946, 10, -4 },
{ 6632, 10, -4 },
{ 106, 10, -2 },
{ 278, 10, -3 },
{ 10607, 10, -4 },
{ -594, 10, -3 },
{ 10718, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
9,
9,
11,
13,
14,
15
},
aid2 {
7,
3,
11,
13,
14,
15,
16,
16
}
}
}
}
}
},
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 { 309, 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 2
},
{
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 1
},
{
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 0
},
{
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 '00000371C07320000400000000000000000000000001600000003C40
00000000000058B10000001E02100000000D2AC1982432C083C000008802255250008200002107
00088881086688082032C1D391842008609600C8C8071C88C08E00004020000200000000804000
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-chloro-1-methyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]qu
inolin-2-one"
},
{
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-1-methyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]qu
inolin-2-one"
},
{
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-1-methyl-3a,4,5,9b-tetrahydro-3H
-pyrrolo[3,2-c]quinolin-2-one"
},
{
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-1-methyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]qu
inolin-2-one"
},
{
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-1-methyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c
]quinolin-2-one"
},
{
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-1-methyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]qu
inolin-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C12H13ClN2O/c1-15-11(16)4-7-6-14-10-3-2-8(13)5-9(
10)12(7)15/h2-3,5,7,12,14H,4,6H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SUJPGLBMONMIRY-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 { 16, 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 "236.0716407"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H13ClN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "236.70"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2C(CC1=O)CNC3=C2C=C(C=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2C(CC1=O)CNC3=C2C=C(C=C3)Cl"
},
{
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 { 323, 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 "236.0716407"
}
},
count {
heavy-atom 16,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}