PC-Compounds ::= {
{
id {
id cid 53301252
},
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
},
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,
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,
11,
11,
12,
14,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
24,
24,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
23,
13,
27,
13,
15,
25,
31,
8,
15,
16,
8,
9,
11,
13,
10,
32,
12,
33,
34,
12,
17,
14,
19,
18,
15,
21,
20,
35,
36,
22,
37,
23,
38,
24,
39,
26,
40,
41,
25,
42,
23,
43,
25,
44,
28,
45,
46,
29,
47,
48,
30,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 11,
bottom 9,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 7,
bottom 10,
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,
54,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 2, 10, 0 },
{ 59351, 10, -4 },
{ 69133, 10, -4 },
{ 83026, 10, -4 },
{ 102731, 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 },
{ 70155, 10, -4 },
{ 89646, 10, -4 },
{ 32963, 10, -4 },
{ 29772, 10, -4 },
{ 85971, 10, -4 },
{ 92941, 10, -4 },
{ 67065, 10, -4 },
{ 62442, 10, -4 },
{ 73756, 10, -4 },
{ 5575, 10, -3 },
{ 70666, 10, -4 },
{ 105857, 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 },
{ 73972, 10, -4 },
{ 75629, 10, -4 },
{ 93741, 10, -4 },
{ 28828, 10, -4 },
{ 87864, 10, -4 },
{ 63248, 10, -4 },
{ 6159, 10, -3 },
{ 66259, 10, -4 },
{ 67916, 10, -4 },
{ 77573, 10, -4 },
{ 7923, 10, -3 },
{ 51143, 10, -4 },
{ 51602, 10, -4 },
{ 60358, 10, -4 },
{ 76562, 10, -4 },
{ 6875, 10, -3 },
{ 64769, 10, -4 },
{ 99968, 10, -4 },
{ 107796, 10, -4 },
{ 111747, 10, -4 }
},
y {
{ -10006, 10, -4 },
{ -30168, 10, -4 },
{ -32247, 10, -4 },
{ 9068, 10, -4 },
{ -21805, 10, -4 },
{ 3716, 10, -4 },
{ -13226, 10, -4 },
{ -3716, 10, -4 },
{ -19048, 10, -4 },
{ -3742, 10, -4 },
{ -15305, 10, -4 },
{ -13198, 10, -4 },
{ -22737, 10, -4 },
{ -7874, 10, -4 },
{ 1637, 10, -4 },
{ 13226, 10, -4 },
{ 4053, 10, -4 },
{ -15516, 10, -4 },
{ -2526, 10, -3 },
{ 20658, 10, -4 },
{ -9882, 10, -4 },
{ 197, 10, -3 },
{ -7881, 10, -4 },
{ -27504, 10, -4 },
{ -19764, 10, -4 },
{ 30168, 10, -4 },
{ -39679, 10, -4 },
{ 376, 10, -2 },
{ -4711, 10, -3 },
{ 4711, 10, -3 },
{ -31304, 10, -4 },
{ 4045, 10, -4 },
{ -2365, 10, -3 },
{ -23664, 10, -4 },
{ 18112, 10, -4 },
{ 10316, 10, -4 },
{ 9929, 10, -4 },
{ -21436, 10, -4 },
{ -2982, 10, -3 },
{ 15772, 10, -4 },
{ 23568, 10, -4 },
{ -5227, 10, -4 },
{ 659, 10, -3 },
{ -33408, 10, -4 },
{ 35054, 10, -4 },
{ 27258, 10, -4 },
{ -44564, 10, -4 },
{ -36768, 10, -4 },
{ 32714, 10, -4 },
{ 4051, 10, -3 },
{ -42962, 10, -4 },
{ -51718, 10, -4 },
{ -51259, 10, -4 },
{ 49026, 10, -4 },
{ 53007, 10, -4 },
{ 45194, 10, -4 },
{ -33242, 10, -4 },
{ -37193, 10, -4 },
{ -29365, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
10,
10,
11,
11,
12,
14,
17,
18,
19,
21,
22,
24
},
aid2 {
13,
32,
12,
17,
14,
19,
18,
21,
22,
23,
24,
25,
23,
25
}
}
}
}
}
},
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 { 672, 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 8
},
{
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
80000000000078B14000001E02000000000E2EE19826320E83000400880221D218008208002425
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-3-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoqui
noline-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-3-methoxy-5-oxo-6-pentyl-6a,11-dihydro
indeno[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-3-methoxy-5-oxo-6-pentyl-6
a,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-3-methoxy-5-oxo-6-pentyl-6a,11-dihydroindeno[1,2-c]isoqui
noline-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-3-methoxy-5-oxidanylidene-6-pentyl-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-amyl-9-chloro-5-keto-3-methoxy-6a,11-dihydroi
nden[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/C25H28ClNO4/c1-4-6-7-12-27-22-19-10-8-17(26)13-16
(19)15-25(22,24(29)31-5-2)21-11-9-18(30-3)14-20(21)23(27)28/h8-11,13-14,22H,4-
7,12,15H2,1-3H3/t22-,25+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ILIAPRZDLMPCJJ-RDGATRHJSA-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 "441.1706861"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H28ClNO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCN1C2C3=C(CC2(C4=C(C1=O)C=C(C=C4)OC)C(=O)OCC)C=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 "CCCCCN1[C@@H]2C3=C(C[C@@]2(C4=C(C1=O)C=C(C=C4)OC)C(=O)OCC)
C=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 { 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 "441.1706861"
}
},
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
}
}
}