PC-Compounds ::= {
{
id {
id cid 53301257
},
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,
54,
55,
56,
57,
58,
59,
60
},
element {
cl,
o,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
17,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
27,
18,
30,
16,
18,
29,
32,
8,
9,
16,
8,
10,
12,
18,
11,
33,
14,
15,
34,
13,
35,
36,
13,
22,
17,
23,
24,
19,
37,
38,
20,
39,
40,
17,
25,
21,
41,
42,
21,
43,
44,
45,
46,
26,
47,
28,
48,
27,
49,
29,
50,
27,
51,
29,
52,
31,
53,
54,
55,
56,
57,
58,
59,
60
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 12,
bottom 10,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 7,
bottom 11,
below 33,
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,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 2, 10, 0 },
{ 59351, 10, -4 },
{ 83026, 10, -4 },
{ 69133, 10, -4 },
{ 102731, 10, -4 },
{ 66554, 10, -4 },
{ 62952, 10, -4 },
{ 59862, 10, -4 },
{ 63463, 10, -4 },
{ 54895, 10, -4 },
{ 49922, 10, -4 },
{ 72734, 10, -4 },
{ 46858, 10, -4 },
{ 70155, 10, -4 },
{ 53682, 10, -4 },
{ 76335, 10, -4 },
{ 79425, 10, -4 },
{ 66043, 10, -4 },
{ 67065, 10, -4 },
{ 50592, 10, -4 },
{ 57283, 10, -4 },
{ 43106, 10, -4 },
{ 758, 10, -2 },
{ 36766, 10, -4 },
{ 89646, 10, -4 },
{ 32963, 10, -4 },
{ 29772, 10, -4 },
{ 85971, 10, -4 },
{ 92941, 10, -4 },
{ 62442, 10, -4 },
{ 5575, 10, -3 },
{ 105857, 10, -4 },
{ 56395, 10, -4 },
{ 59315, 10, -4 },
{ 5074, 10, -3 },
{ 59034, 10, -4 },
{ 73972, 10, -4 },
{ 75629, 10, -4 },
{ 47542, 10, -4 },
{ 53466, 10, -4 },
{ 73204, 10, -4 },
{ 67281, 10, -4 },
{ 46775, 10, -4 },
{ 45118, 10, -4 },
{ 59606, 10, -4 },
{ 52025, 10, -4 },
{ 45084, 10, -4 },
{ 71598, 10, -4 },
{ 34923, 10, -4 },
{ 93741, 10, -4 },
{ 28828, 10, -4 },
{ 87864, 10, -4 },
{ 66259, 10, -4 },
{ 67916, 10, -4 },
{ 51143, 10, -4 },
{ 51602, 10, -4 },
{ 60358, 10, -4 },
{ 99968, 10, -4 },
{ 107796, 10, -4 },
{ 111747, 10, -4 }
},
y {
{ -2574, 10, -4 },
{ -22737, 10, -4 },
{ 165, 10, -2 },
{ -24816, 10, -4 },
{ -14374, 10, -4 },
{ 11147, 10, -4 },
{ -5795, 10, -4 },
{ 3716, 10, -4 },
{ 20658, 10, -4 },
{ -11617, 10, -4 },
{ 369, 10, -3 },
{ -7874, 10, -4 },
{ -5767, 10, -4 },
{ 28089, 10, -4 },
{ 22737, 10, -4 },
{ 9068, 10, -4 },
{ -443, 10, -4 },
{ -15305, 10, -4 },
{ 376, 10, -2 },
{ 32247, 10, -4 },
{ 39679, 10, -4 },
{ 11485, 10, -4 },
{ -17829, 10, -4 },
{ -8084, 10, -4 },
{ -2451, 10, -4 },
{ 9401, 10, -4 },
{ -449, 10, -4 },
{ -20073, 10, -4 },
{ -12332, 10, -4 },
{ -32247, 10, -4 },
{ -39679, 10, -4 },
{ -23872, 10, -4 },
{ 11476, 10, -4 },
{ 1605, 10, -3 },
{ -16218, 10, -4 },
{ -16233, 10, -4 },
{ 23204, 10, -4 },
{ 31, 10, -1 },
{ 21874, 10, -4 },
{ 16541, 10, -4 },
{ 38463, 10, -4 },
{ 43796, 10, -4 },
{ 37133, 10, -4 },
{ 29337, 10, -4 },
{ 45427, 10, -4 },
{ 42964, 10, -4 },
{ 17361, 10, -4 },
{ -22388, 10, -4 },
{ -14004, 10, -4 },
{ 2204, 10, -4 },
{ 14021, 10, -4 },
{ -25977, 10, -4 },
{ -37133, 10, -4 },
{ -29337, 10, -4 },
{ -3553, 10, -3 },
{ -44286, 10, -4 },
{ -43828, 10, -4 },
{ -25811, 10, -4 },
{ -29761, 10, -4 },
{ -21934, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
11,
11,
12,
12,
13,
17,
22,
23,
24,
25,
26,
28
},
aid2 {
18,
33,
13,
22,
17,
23,
24,
25,
26,
28,
27,
29,
27,
29
}
}
}
}
}
},
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 { 725, 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 4
},
{
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 '00000371E07A38000400000000000000000000000001800000003C60
C1000000000078B14000001E02000000000E2EE19826320E83000400880221D218008208002425
000888010E0EC80C263A85B71B86312866C61188A987BADFF29FA4000120001000004800024000
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-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]is
oquinoline-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-cyclohexyl-3-methoxy-5-oxo-6a,11-dih
ydroindeno[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-cyclohexyl-3-methoxy-5-oxo-
6a,11-dihydroindeno[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-cyclohexyl-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]is
oquinoline-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-cyclohexyl-3-methoxy-5-oxidanylidene-6a,11-dihydroin
deno[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)-9-chloro-6-cyclohexyl-5-keto-3-methoxy-6a,11-di
hydroinden[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/C26H28ClNO4/c1-3-32-25(30)26-15-16-13-17(27)9-11-
20(16)23(26)28(18-7-5-4-6-8-18)24(29)21-14-19(31-2)10-12-22(21)26/h9-14,18,23H
,3-8,15H2,1-2H3/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 "CMTFVEIRUKOGGJ-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 { 51, 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 "453.1706861"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H28ClNO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "454.0"
},
{
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=C2C=CC(=C4)OC)C5CCCCC5)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=C2C=CC(=C4)OC)C5CCCCC5
)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 { 558, 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 "453.1706861"
}
},
count {
heavy-atom 32,
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
}
}
}