PC-Compounds ::= {
{
id {
id cid 53301245
},
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 {
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,
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,
13,
14,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
24,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
23,
12,
26,
12,
15,
7,
13,
15,
7,
8,
10,
12,
9,
28,
11,
29,
30,
11,
16,
14,
18,
17,
20,
21,
31,
15,
19,
22,
32,
23,
33,
24,
34,
25,
35,
36,
37,
38,
39,
40,
41,
23,
42,
25,
43,
44,
27,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
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 28,
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 {
{ 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 },
{ 63463, 10, -4 },
{ 79425, 10, -4 },
{ 76335, 10, -4 },
{ 43106, 10, -4 },
{ 36766, 10, -4 },
{ 758, 10, -2 },
{ 89646, 10, -4 },
{ 70155, 10, -4 },
{ 53682, 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 },
{ 61548, 10, -4 },
{ 45084, 10, -4 },
{ 34923, 10, -4 },
{ 71598, 10, -4 },
{ 93741, 10, -4 },
{ 74762, 10, -4 },
{ 74303, 10, -4 },
{ 65547, 10, -4 },
{ 54971, 10, -4 },
{ 47617, 10, -4 },
{ 52393, 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 {
{ 322, 10, -3 },
{ -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 },
{ 32349, 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 },
{ -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 {
6,
7,
9,
9,
10,
10,
11,
14,
16,
17,
18,
19,
22,
24
},
aid2 {
12,
28,
11,
16,
14,
18,
17,
19,
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 { 608, 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 '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-isopropyl-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-propan-2-yl-6a,11-dihydroinden
o[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-5-oxo-6-propan-2-yl-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-5-oxo-6-propan-2-yl-6a,11-dihydroindeno[1,2-c]isoquinolin
e-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-propan-2-yl-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)-9-chloro-6-isopropyl-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/C22H22ClNO3/c1-4-27-21(26)22-12-14-11-15(23)9-10-
16(14)19(22)24(13(2)3)20(25)17-7-5-6-8-18(17)22/h5-11,13,19H,4,12H2,1-3H3/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 "IHZIEODLMNIIHU-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 { 42, 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 "383.1288213"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H22ClNO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "383.9"
},
{
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)C(C)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)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 "383.1288213"
}
},
count {
heavy-atom 27,
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
}
}
}