PC-Compounds ::= {
{
id {
id cid 53301261
},
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
},
element {
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,
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,
1,
2,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
12,
12,
12,
13,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
11,
25,
11,
14,
6,
12,
14,
6,
7,
9,
11,
8,
27,
10,
28,
29,
10,
15,
13,
17,
16,
19,
20,
30,
14,
18,
21,
31,
22,
32,
23,
33,
24,
34,
35,
36,
37,
38,
39,
40,
22,
41,
42,
24,
43,
44,
26,
45,
46,
47,
48,
49
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 9,
bottom 7,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 5,
bottom 8,
below 27,
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
},
conformers {
{
x {
{ 4958, 10, -3 },
{ 59361, 10, -4 },
{ 73255, 10, -4 },
{ 56782, 10, -4 },
{ 53181, 10, -4 },
{ 50091, 10, -4 },
{ 45124, 10, -4 },
{ 4015, 10, -3 },
{ 62962, 10, -4 },
{ 37086, 10, -4 },
{ 56271, 10, -4 },
{ 53692, 10, -4 },
{ 69654, 10, -4 },
{ 66564, 10, -4 },
{ 33334, 10, -4 },
{ 26994, 10, -4 },
{ 66028, 10, -4 },
{ 79875, 10, -4 },
{ 60383, 10, -4 },
{ 4391, 10, -3 },
{ 23191, 10, -4 },
{ 2, 10, 0 },
{ 762, 10, -2 },
{ 8317, 10, -3 },
{ 5267, 10, -3 },
{ 45979, 10, -4 },
{ 46623, 10, -4 },
{ 40968, 10, -4 },
{ 49263, 10, -4 },
{ 59756, 10, -4 },
{ 35313, 10, -4 },
{ 25152, 10, -4 },
{ 61826, 10, -4 },
{ 8397, 10, -3 },
{ 64991, 10, -4 },
{ 64532, 10, -4 },
{ 55776, 10, -4 },
{ 452, 10, -2 },
{ 37846, 10, -4 },
{ 42621, 10, -4 },
{ 19056, 10, -4 },
{ 13942, 10, -4 },
{ 78093, 10, -4 },
{ 89239, 10, -4 },
{ 56487, 10, -4 },
{ 58144, 10, -4 },
{ 41371, 10, -4 },
{ 4183, 10, -3 },
{ 50586, 10, -4 }
},
y {
{ -16942, 10, -4 },
{ -19021, 10, -4 },
{ 22294, 10, -4 },
{ 16942, 10, -4 },
{ -0, 10, 0 },
{ 9511, 10, -4 },
{ -5822, 10, -4 },
{ 9485, 10, -4 },
{ -2079, 10, -4 },
{ 28, 10, -4 },
{ -9511, 10, -4 },
{ 26453, 10, -4 },
{ 5352, 10, -4 },
{ 14863, 10, -4 },
{ 1728, 10, -3 },
{ -229, 10, -3 },
{ -12034, 10, -4 },
{ 3344, 10, -4 },
{ 33884, 10, -4 },
{ 28532, 10, -4 },
{ 15196, 10, -4 },
{ 5346, 10, -4 },
{ -14278, 10, -4 },
{ -6537, 10, -4 },
{ -26453, 10, -4 },
{ -33884, 10, -4 },
{ 17271, 10, -4 },
{ -10424, 10, -4 },
{ -10438, 10, -4 },
{ 25164, 10, -4 },
{ 23156, 10, -4 },
{ -821, 10, -3 },
{ -16593, 10, -4 },
{ 7999, 10, -4 },
{ 29735, 10, -4 },
{ 38492, 10, -4 },
{ 38033, 10, -4 },
{ 34596, 10, -4 },
{ 29821, 10, -4 },
{ 22467, 10, -4 },
{ 19816, 10, -4 },
{ 4028, 10, -4 },
{ -20182, 10, -4 },
{ -7803, 10, -4 },
{ -31338, 10, -4 },
{ -23542, 10, -4 },
{ -29735, 10, -4 },
{ -38492, 10, -4 },
{ -38033, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
8,
8,
9,
9,
10,
13,
15,
16,
17,
18,
21,
23
},
aid2 {
11,
27,
10,
15,
13,
17,
16,
18,
21,
22,
23,
24,
22,
24
}
}
}
}
}
},
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 { 574, 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 4
},
{
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 '00000371E07A30000000000000000000000000000001800000003C60
80000000000078B14000001E00000000000E28E19806320883000400880221D218008200002400
000888010804C808203A80951186210866C60188898798DFF29F80000000001000000000000000
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-isopropyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carbo
xylate"
},
{
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)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]i
soquinoline-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)-5-oxo-6-propan-2-yl-6a,11-dihyd
roindeno[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)-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-car
boxylate"
},
{
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)-5-oxidanylidene-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinoli
ne-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-isopropyl-5-keto-6a,11-dihydroinden[1,2-c]iso
quinoline-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/C22H23NO3/c1-4-26-21(25)22-13-15-9-5-6-10-16(15)1
9(22)23(14(2)3)20(24)17-11-7-8-12-18(17)22/h5-12,14,19H,4,13H2,1-3H3/t19-,22+/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RULRYXDZHPBMMN-KNQAVFIVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "349.16779360"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "349.4"
},
{
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=CC=CC=C3C1N(C(=O)C4=CC=CC=C24)C(C)C"
},
{
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=CC=CC=C3[C@H]1N(C(=O)C4=CC=CC=C24)C(C)C"
},
{
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 "349.16779360"
}
},
count {
heavy-atom 26,
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
}
}
}