PC-Compounds ::= {
{
id {
id cid 3972
},
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 {
o,
o,
o,
n,
n,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
17,
17,
17,
18,
18,
20,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
19,
25,
19,
26,
60,
7,
12,
17,
15,
16,
20,
7,
8,
11,
29,
9,
30,
10,
31,
32,
14,
33,
34,
12,
19,
35,
13,
18,
36,
37,
14,
15,
16,
21,
38,
39,
40,
41,
22,
42,
23,
24,
43,
22,
44,
45,
46,
47,
48,
49,
50,
51,
26,
27,
52,
28,
53,
54,
55,
56,
57,
58,
59
},
order {
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,
double,
single,
single,
single,
single,
single,
double,
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,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 11,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 6,
bottom 9,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 12,
bottom 19,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 1,
top 26,
bottom 27,
below 52,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 25,
bottom 28,
below 53,
parity any,
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 {
{ 37421, 10, -4 },
{ 28819, 10, -4 },
{ 20024, 10, -4 },
{ 6414, 10, -3 },
{ 74021, 10, -4 },
{ 5532, 10, -3 },
{ 6398, 10, -3 },
{ 4622, 10, -3 },
{ 7264, 10, -3 },
{ 46139, 10, -4 },
{ 5532, 10, -3 },
{ 5516, 10, -3 },
{ 6398, 10, -3 },
{ 7264, 10, -3 },
{ 6414, 10, -3 },
{ 78819, 10, -4 },
{ 72858, 10, -4 },
{ 4622, 10, -3 },
{ 3746, 10, -3 },
{ 78634, 10, -4 },
{ 5516, 10, -3 },
{ 46139, 10, -4 },
{ 88624, 10, -4 },
{ 73256, 10, -4 },
{ 28742, 10, -4 },
{ 28703, 10, -4 },
{ 20101, 10, -4 },
{ 37344, 10, -4 },
{ 49974, 10, -4 },
{ 69373, 10, -4 },
{ 40103, 10, -4 },
{ 44174, 10, -4 },
{ 78746, 10, -4 },
{ 74761, 10, -4 },
{ 46127, 10, -4 },
{ 5917, 10, -3 },
{ 51187, 10, -4 },
{ 84998, 10, -4 },
{ 75896, 10, -4 },
{ 78263, 10, -4 },
{ 6982, 10, -3 },
{ 40886, 10, -4 },
{ 81494, 10, -4 },
{ 55184, 10, -4 },
{ 40758, 10, -4 },
{ 8835, 10, -3 },
{ 94818, 10, -4 },
{ 88898, 10, -4 },
{ 68029, 10, -4 },
{ 69922, 10, -4 },
{ 78483, 10, -4 },
{ 34099, 10, -4 },
{ 2868, 10, -3 },
{ 1698, 10, -3 },
{ 14744, 10, -4 },
{ 23222, 10, -4 },
{ 40465, 10, -4 },
{ 42702, 10, -4 },
{ 34224, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 24054, 10, -4 },
{ 9021, 10, -4 },
{ 43987, 10, -4 },
{ 9018, 10, -4 },
{ -32883, 10, -4 },
{ -6397, 10, -4 },
{ -1397, 10, -4 },
{ -1328, 10, -4 },
{ -6397, 10, -4 },
{ 9088, 10, -4 },
{ -16397, 10, -4 },
{ 14296, 10, -4 },
{ -21397, 10, -4 },
{ -16397, 10, -4 },
{ -31812, 10, -4 },
{ -2418, 10, -3 },
{ 13918, 10, -4 },
{ -21465, 10, -4 },
{ 14054, 10, -4 },
{ -41756, 10, -4 },
{ -3709, 10, -3 },
{ -31881, 10, -4 },
{ -42198, 10, -4 },
{ -50187, 10, -4 },
{ 29021, 10, -4 },
{ 3902, 10, -3 },
{ 23987, 10, -4 },
{ 44054, 10, -4 },
{ -9538, 10, -4 },
{ 1662, 10, -4 },
{ -315, 10, -4 },
{ -7181, 10, -4 },
{ -7474, 10, -4 },
{ -571, 10, -4 },
{ 15288, 10, -4 },
{ 19025, 10, -4 },
{ 19055, 10, -4 },
{ -23663, 10, -4 },
{ 8513, 10, -4 },
{ 16955, 10, -4 },
{ 19322, 10, -4 },
{ -18304, 10, -4 },
{ -47257, 10, -4 },
{ -4329, 10, -3 },
{ -34961, 10, -4 },
{ -48391, 10, -4 },
{ -42471, 10, -4 },
{ -36004, 10, -4 },
{ -46853, 10, -4 },
{ -55414, 10, -4 },
{ -53521, 10, -4 },
{ 32141, 10, -4 },
{ 4522, 10, -3 },
{ 29345, 10, -4 },
{ 20867, 10, -4 },
{ 1863, 10, -3 },
{ 38696, 10, -4 },
{ 47175, 10, -4 },
{ 49411, 10, -4 },
{ 50187, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy
},
aid1 {
5,
5,
6,
7,
10,
11,
11,
13,
13,
14,
15,
18,
21,
25,
26
},
aid2 {
15,
16,
8,
9,
19,
13,
18,
14,
15,
16,
21,
22,
22,
27,
3
}
}
}
}
}
},
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 { 582, 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 1
},
{
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 '00000371F07B30000000000000000000000000000001600000003C60
80000000000058F1F000001E00000800000D3CE19E063EC8F30C1600A80334F74C008280203102
2008D8213864980930FAC09191866008668000CBC80798D9F39E80000040001200009000048000
240000000000000000'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 "(2-hydroxy-1-methyl-propyl)
4-isopropyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-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 "7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3
-fg]quinoline-9-carboxylic acid 3-hydroxybutan-2-yl 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 "3-hydroxybutan-2-yl
7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]q
uinoline-9-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 "3-hydroxybutan-2-yl
7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-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 "3-oxidanylbutan-2-yl
7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-car
boxylate"
},
{
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 "4-isopropyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-f
g]quinoline-9-carboxylic acid (2-hydroxy-1-methyl-propyl) 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/C23H32N2O3/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(
25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26/h6-8,12-15,17,19,21,26H,9-11
H2,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JQYLIGHHVGCTPR-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "384.24129289"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H32N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "384.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1C=C2CC3C(CC(CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1C=C2CC3C(CC(CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4"
},
{
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 { 547, 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 "384.24129289"
}
},
count {
heavy-atom 28,
atom-chiral 5,
atom-chiral-def 0,
atom-chiral-undef 5,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}