PC-Compounds ::= {
{
id {
id cid 53301241
},
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,
39,
40,
41,
42,
43
},
element {
cl,
o,
o,
o,
n,
c,
c,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
13,
13,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
22,
22,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
21,
12,
24,
12,
14,
7,
14,
18,
7,
8,
10,
12,
9,
26,
11,
27,
28,
11,
15,
13,
17,
16,
14,
19,
20,
29,
21,
30,
22,
31,
32,
33,
34,
23,
35,
21,
36,
23,
37,
38,
25,
39,
40,
41,
42,
43
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 10,
bottom 8,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 6,
bottom 9,
below 26,
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,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43
},
conformers {
{
x {
{ 2, 10, 0 },
{ 59351, 10, -4 },
{ 69133, 10, -4 },
{ 83026, 10, -4 },
{ 66554, 10, -4 },
{ 62952, 10, -4 },
{ 59862, 10, -4 },
{ 54895, 10, -4 },
{ 49922, 10, -4 },
{ 72734, 10, -4 },
{ 46858, 10, -4 },
{ 66043, 10, -4 },
{ 79425, 10, -4 },
{ 76335, 10, -4 },
{ 43106, 10, -4 },
{ 36766, 10, -4 },
{ 758, 10, -2 },
{ 63463, 10, -4 },
{ 89646, 10, -4 },
{ 32963, 10, -4 },
{ 29772, 10, -4 },
{ 85971, 10, -4 },
{ 92941, 10, -4 },
{ 62442, 10, -4 },
{ 5575, 10, -3 },
{ 56395, 10, -4 },
{ 5074, 10, -3 },
{ 59034, 10, -4 },
{ 45084, 10, -4 },
{ 34923, 10, -4 },
{ 71598, 10, -4 },
{ 6936, 10, -3 },
{ 61548, 10, -4 },
{ 57567, 10, -4 },
{ 93741, 10, -4 },
{ 28828, 10, -4 },
{ 87864, 10, -4 },
{ 99011, 10, -4 },
{ 66259, 10, -4 },
{ 67916, 10, -4 },
{ 51143, 10, -4 },
{ 51602, 10, -4 },
{ 60358, 10, -4 }
},
y {
{ 6936, 10, -4 },
{ -13226, 10, -4 },
{ -15305, 10, -4 },
{ 2601, 10, -3 },
{ 20658, 10, -4 },
{ 3716, 10, -4 },
{ 13226, 10, -4 },
{ -2106, 10, -4 },
{ 132, 10, -2 },
{ 1637, 10, -4 },
{ 3744, 10, -4 },
{ -5795, 10, -4 },
{ 9068, 10, -4 },
{ 18579, 10, -4 },
{ 20995, 10, -4 },
{ 1426, 10, -4 },
{ -8318, 10, -4 },
{ 30168, 10, -4 },
{ 706, 10, -3 },
{ 18912, 10, -4 },
{ 9061, 10, -4 },
{ -10562, 10, -4 },
{ -2822, 10, -4 },
{ -22737, 10, -4 },
{ -30168, 10, -4 },
{ 20987, 10, -4 },
{ -6708, 10, -4 },
{ -6722, 10, -4 },
{ 26871, 10, -4 },
{ -4494, 10, -4 },
{ -12878, 10, -4 },
{ 32084, 10, -4 },
{ 36065, 10, -4 },
{ 28252, 10, -4 },
{ 11715, 10, -4 },
{ 23532, 10, -4 },
{ -16466, 10, -4 },
{ -4087, 10, -4 },
{ -27622, 10, -4 },
{ -19826, 10, -4 },
{ -2602, 10, -3 },
{ -34776, 10, -4 },
{ -34317, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
9,
10,
10,
11,
13,
15,
16,
17,
19,
20,
22
},
aid2 {
12,
26,
11,
15,
13,
17,
16,
19,
20,
21,
22,
23,
21,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.06.29"
},
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 { 567, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 3
},
{
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 '00000371E07A30000400000000000000000000000001800000003C60
80000000000078B14000001E02000000000E2AE19826320883000400880221D218008200002405
000888010806C808203A81971186210866C60188898798DFF29F84000020001000000800004000
200001200009000000'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 "ethyl
(6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a
-carboxylate"
},
{
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 "(6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2
-c]isoquinoline-11a-carboxylic acid ethyl ester"
},
{
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 "ethyl
(6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-d
ihydroindeno[1,2-c]isoquinoline-11a-carboxylate"
},
{
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 "ethyl
(6aR,11aS)-9-chloro-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a
-carboxylate"
},
{
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 "ethyl
(6aR,11aS)-9-chloranyl-6-methyl-5-oxidanylidene-6a,11-dihydroindeno[1,2-c]iso
quinoline-11a-carboxylate"
},
{
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 "(6aR,11aS)-9-chloro-5-keto-6-methyl-6a,11-dihydroinden[1,2
-c]isoquinoline-11a-carboxylic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H18ClNO3/c1-3-25-19(24)20-11-12-10-13(21)8-9-1
4(12)17(20)22(2)18(23)15-6-4-5-7-16(15)20/h4-10,17H,3,11H2,1-2H3/t17-,20+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SBUVBXLWYJEKGP-XLIONFOSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "355.0975211"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H18ClNO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "355.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C12CC3=C(C1N(C(=O)C4=CC=CC=C24)C)C=CC(=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 "CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=CC=CC=C24)C)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 "2021.05.07"
},
value fval { 466, 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 "355.0975211"
}
},
count {
heavy-atom 25,
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
}
}
}