PC-Compounds ::= {
{
id {
id cid 166562
},
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
},
element {
cl,
o,
n,
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,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
13,
13,
14,
14,
14,
15,
15,
16,
16
},
aid2 {
17,
12,
5,
12,
14,
5,
7,
8,
18,
6,
19,
9,
20,
21,
11,
22,
23,
10,
13,
10,
24,
25,
15,
12,
26,
27,
16,
28,
29,
30,
31,
17,
32,
17,
33
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 7,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 4,
bottom 6,
below 19,
parity clockwise,
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
},
conformers {
{
x {
{ 81821, 10, -4 },
{ 2, 10, 0 },
{ 37702, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 37702, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 55141, 10, -4 },
{ 37817, 10, -4 },
{ 73062, 10, -4 },
{ 64121, 10, -4 },
{ 73142, 10, -4 },
{ 46706, 10, -4 },
{ 46706, 10, -4 },
{ 51316, 10, -4 },
{ 59286, 10, -4 },
{ 41748, 10, -4 },
{ 33765, 10, -4 },
{ 66082, 10, -4 },
{ 70067, 10, -4 },
{ 2655, 10, -3 },
{ 22532, 10, -4 },
{ 49736, 10, -4 },
{ 31618, 10, -4 },
{ 37889, 10, -4 },
{ 44017, 10, -4 },
{ 78395, 10, -4 },
{ 64097, 10, -4 }
},
y {
{ 22778, 10, -4 },
{ -12915, 10, -4 },
{ -1302, 10, -3 },
{ 2327, 10, -4 },
{ -7673, 10, -4 },
{ -12673, 10, -4 },
{ 7673, 10, -4 },
{ 7327, 10, -4 },
{ -7673, 10, -4 },
{ 2327, 10, -4 },
{ 2535, 10, -4 },
{ -7881, 10, -4 },
{ 17742, 10, -4 },
{ -23019, 10, -4 },
{ 7395, 10, -4 },
{ 23019, 10, -4 },
{ 17811, 10, -4 },
{ 10826, 10, -4 },
{ -16173, 10, -4 },
{ -17423, 10, -4 },
{ -17423, 10, -4 },
{ 12371, 10, -4 },
{ 12464, 10, -4 },
{ -13499, 10, -4 },
{ -6597, 10, -4 },
{ 8372, 10, -4 },
{ 1474, 10, -4 },
{ 20779, 10, -4 },
{ -23091, 10, -4 },
{ -29219, 10, -4 },
{ -22948, 10, -4 },
{ 4233, 10, -4 },
{ 29219, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
8,
8,
10,
13,
15,
16
},
aid2 {
18,
19,
10,
13,
15,
16,
17,
17
}
}
}
}
}
},
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 { 319, 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 1
},
{
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 0
},
{
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 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 "2021.10.14"
},
value binary '00000371E07220000400000000000000000000000000000000003C60
80000000000000F10000001E02000000000D2AC198243200830000008802215210000200002005
000888010802880820328193118420002086008888071889C09E8400002000100000180004C000
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 "(4aR,10bR)-8-chloro-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo
[f]quinolin-3-one"
},
{
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 "(4aR,10bR)-8-chloro-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo
[f]quinolin-3-one"
},
{
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 "(4aR,10bR)-8-chloro-4-methyl-1
,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one"
},
{
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 "(4aR,10bR)-8-chloro-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo
[f]quinolin-3-one"
},
{
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 "(4aR,10bR)-8-chloranyl-4-methyl-1,2,4a,5,6,10b-hexahydrobe
nzo[f]quinolin-3-one"
},
{
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 "(4aR,10bR)-8-chloro-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo
[f]quinolin-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H16ClNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)
5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WQBIOEFDDDEARX-CHWSQXEVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 26, 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 "249.0920418"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H16ClNO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "249.73"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2CCC3=C(C2CCC1=O)C=CC(=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1[C@@H]2CCC3=C([C@H]2CCC1=O)C=CC(=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 "2021.10.14"
},
value fval { 203, 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 "249.0920418"
}
},
count {
heavy-atom 17,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}