PC-Compounds ::= {
{
id {
id cid 44142203
},
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
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,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
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,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
21,
12,
25,
12,
14,
7,
14,
15,
7,
8,
10,
12,
9,
32,
11,
33,
34,
11,
16,
13,
18,
17,
14,
19,
22,
35,
36,
20,
37,
21,
38,
23,
39,
24,
40,
21,
41,
26,
27,
24,
42,
43,
28,
44,
45,
29,
46,
30,
47,
48,
49,
50,
31,
51,
31,
52,
53
},
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,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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 32,
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
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 },
{ 63463, 10, -4 },
{ 43106, 10, -4 },
{ 36766, 10, -4 },
{ 758, 10, -2 },
{ 89646, 10, -4 },
{ 32963, 10, -4 },
{ 29772, 10, -4 },
{ 70155, 10, -4 },
{ 85971, 10, -4 },
{ 92941, 10, -4 },
{ 62442, 10, -4 },
{ 67065, 10, -4 },
{ 79936, 10, -4 },
{ 5575, 10, -3 },
{ 73756, 10, -4 },
{ 86628, 10, -4 },
{ 83537, 10, -4 },
{ 56395, 10, -4 },
{ 5074, 10, -3 },
{ 59034, 10, -4 },
{ 59646, 10, -4 },
{ 57989, 10, -4 },
{ 45084, 10, -4 },
{ 34923, 10, -4 },
{ 71598, 10, -4 },
{ 93741, 10, -4 },
{ 28828, 10, -4 },
{ 87864, 10, -4 },
{ 99011, 10, -4 },
{ 66259, 10, -4 },
{ 67916, 10, -4 },
{ 61, 10, -1 },
{ 81852, 10, -4 },
{ 51143, 10, -4 },
{ 51602, 10, -4 },
{ 60358, 10, -4 },
{ 7184, 10, -3 },
{ 92692, 10, -4 },
{ 87686, 10, -4 }
},
y {
{ -5251, 10, -4 },
{ -25413, 10, -4 },
{ -27492, 10, -4 },
{ 13823, 10, -4 },
{ 8471, 10, -4 },
{ -8471, 10, -4 },
{ 104, 10, -3 },
{ -14293, 10, -4 },
{ 1014, 10, -4 },
{ -1055, 10, -3 },
{ -8443, 10, -4 },
{ -17982, 10, -4 },
{ -3119, 10, -4 },
{ 6392, 10, -4 },
{ 17982, 10, -4 },
{ 8809, 10, -4 },
{ -10761, 10, -4 },
{ -20505, 10, -4 },
{ -5127, 10, -4 },
{ 6725, 10, -4 },
{ -3125, 10, -4 },
{ 25413, 10, -4 },
{ -22749, 10, -4 },
{ -15008, 10, -4 },
{ -34924, 10, -4 },
{ 34924, 10, -4 },
{ 23334, 10, -4 },
{ -42355, 10, -4 },
{ 42355, 10, -4 },
{ 30765, 10, -4 },
{ 40276, 10, -4 },
{ 88, 10, -2 },
{ -18895, 10, -4 },
{ -18909, 10, -4 },
{ 22867, 10, -4 },
{ 15071, 10, -4 },
{ 14684, 10, -4 },
{ -1668, 10, -3 },
{ -25064, 10, -4 },
{ -472, 10, -4 },
{ 11345, 10, -4 },
{ -28653, 10, -4 },
{ -16274, 10, -4 },
{ -39809, 10, -4 },
{ -32013, 10, -4 },
{ 36213, 10, -4 },
{ 17437, 10, -4 },
{ -38206, 10, -4 },
{ -46962, 10, -4 },
{ -46504, 10, -4 },
{ 48252, 10, -4 },
{ 29476, 10, -4 },
{ 44883, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
9,
10,
10,
11,
13,
16,
17,
18,
19,
20,
22,
22,
23,
26,
27,
29,
30
},
aid2 {
12,
32,
11,
16,
13,
18,
17,
19,
20,
21,
23,
24,
21,
26,
27,
24,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 692, 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 5
},
{
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
C1000000000078B15000001E02000000000E2AE19826320883000400880221D218008200002405
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)-6-benzyl-9-chloro-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-5-oxo-6-(phenylmethyl)-6a,11-dihydroin
deno[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)-6-benzyl-9-chloro-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)-6-benzyl-9-chloro-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-5-oxidanylidene-6-(phenylmethyl)-6a,11-dihydroindeno[1
,2-c]isoquinoline-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)-6-benzyl-9-chloro-5-keto-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/C26H22ClNO3/c1-2-31-25(30)26-15-18-14-19(27)12-13
-20(18)23(26)28(16-17-8-4-3-5-9-17)24(29)21-10-6-7-11-22(21)26/h3-14,23H,2,15-
16H2,1H3/t23-,26+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YXKDRLHTIQHKRZ-BVAGGSTKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "431.1288213"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H22ClNO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "431.9"
},
{
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)CC5=CC=CC=C5)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)CC5=CC=CC=C5
)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 "431.1288213"
}
},
count {
heavy-atom 31,
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
}
}
}