PC-Compounds ::= {
{
id {
id cid 45479730
},
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,
o,
o,
o,
n,
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,
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
},
charge {
{
aid 3,
value -1
},
{
aid 4,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
20,
20,
21,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31
},
aid2 {
22,
28,
58,
32,
33,
32,
33,
10,
14,
20,
19,
21,
46,
22,
26,
49,
11,
12,
34,
16,
18,
15,
35,
36,
14,
18,
22,
37,
38,
39,
17,
21,
17,
23,
19,
40,
24,
41,
42,
43,
44,
25,
45,
25,
47,
48,
27,
28,
50,
29,
51,
52,
53,
54,
55,
56,
57,
31,
32,
59,
33,
60
},
order {
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 11,
bottom 12,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 14,
top 18,
bottom 22,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 9,
top 27,
bottom 28,
below 50,
parity clockwise,
type tetrahedral
},
planar {
left 30,
ltop 32,
lbottom 59,
right 31,
rtop 33,
rbottom 60,
parity same,
type planar
}
},
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 {
{ 77647, 10, -4 },
{ 68852, 10, -4 },
{ 0, 10, 0 },
{ 34641, 10, -4 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 112969, 10, -4 },
{ 122849, 10, -4 },
{ 86249, 10, -4 },
{ 112808, 10, -4 },
{ 104148, 10, -4 },
{ 121468, 10, -4 },
{ 94967, 10, -4 },
{ 103988, 10, -4 },
{ 121468, 10, -4 },
{ 104148, 10, -4 },
{ 112808, 10, -4 },
{ 95048, 10, -4 },
{ 112969, 10, -4 },
{ 121686, 10, -4 },
{ 127647, 10, -4 },
{ 86288, 10, -4 },
{ 95048, 10, -4 },
{ 103988, 10, -4 },
{ 94967, 10, -4 },
{ 7757, 10, -3 },
{ 68929, 10, -4 },
{ 77531, 10, -4 },
{ 6025, 10, -3 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 120202, 10, -4 },
{ 127574, 10, -4 },
{ 123589, 10, -4 },
{ 94956, 10, -4 },
{ 107998, 10, -4 },
{ 100015, 10, -4 },
{ 89715, 10, -4 },
{ 124724, 10, -4 },
{ 127091, 10, -4 },
{ 118648, 10, -4 },
{ 133826, 10, -4 },
{ 89715, 10, -4 },
{ 125709, 10, -4 },
{ 104012, 10, -4 },
{ 89586, 10, -4 },
{ 91607, 10, -4 },
{ 82927, 10, -4 },
{ 64962, 10, -4 },
{ 72933, 10, -4 },
{ 83641, 10, -4 },
{ 7963, 10, -3 },
{ 63329, 10, -4 },
{ 54868, 10, -4 },
{ 5717, 10, -3 },
{ 68828, 10, -4 },
{ 1732, 10, -3 },
{ 3135, 10, -3 }
},
y {
{ 5231, 10, -3 },
{ 87277, 10, -4 },
{ 53638, 10, -4 },
{ 33638, 10, -4 },
{ 38638, 10, -4 },
{ 33638, 10, -4 },
{ 52308, 10, -4 },
{ 10406, 10, -4 },
{ 67344, 10, -4 },
{ 41893, 10, -4 },
{ 36893, 10, -4 },
{ 36893, 10, -4 },
{ 52377, 10, -4 },
{ 57585, 10, -4 },
{ 26893, 10, -4 },
{ 26893, 10, -4 },
{ 21893, 10, -4 },
{ 41961, 10, -4 },
{ 11478, 10, -4 },
{ 57207, 10, -4 },
{ 19109, 10, -4 },
{ 57344, 10, -4 },
{ 21824, 10, -4 },
{ 62, 10, -2 },
{ 11408, 10, -4 },
{ 7231, 10, -3 },
{ 67277, 10, -4 },
{ 8231, 10, -3 },
{ 72243, 10, -4 },
{ 53638, 10, -4 },
{ 48638, 10, -4 },
{ 48638, 10, -4 },
{ 38638, 10, -4 },
{ 46086, 10, -4 },
{ 35816, 10, -4 },
{ 42719, 10, -4 },
{ 58577, 10, -4 },
{ 62314, 10, -4 },
{ 62345, 10, -4 },
{ 38799, 10, -4 },
{ 51802, 10, -4 },
{ 60245, 10, -4 },
{ 62612, 10, -4 },
{ 19626, 10, -4 },
{ 24986, 10, -4 },
{ 4905, 10, -4 },
{ 0, 10, 0 },
{ 8329, 10, -4 },
{ 70464, 10, -4 },
{ 75431, 10, -4 },
{ 62512, 10, -4 },
{ 62543, 10, -4 },
{ 81257, 10, -4 },
{ 88144, 10, -4 },
{ 77625, 10, -4 },
{ 75323, 10, -4 },
{ 66862, 10, -4 },
{ 93477, 10, -4 },
{ 59838, 10, -4 },
{ 51738, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up
},
aid1 {
8,
8,
10,
13,
15,
15,
16,
16,
17,
19,
23,
24,
26
},
aid2 {
19,
21,
34,
22,
17,
21,
17,
23,
19,
24,
25,
25,
9
}
}
}
}
}
},
charge -2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.05.05"
},
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 { 657, 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 7
},
{
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 3
},
{
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 '00000371E07B38000000000000000000000000000001600000003060
80000000000058C1F000001E00100800000D28E19E063EC8F3C99200A80335F75C008280203102
2008D9A13864D80A34EAC0D191847008649600D8C9871080C00E80000040001200001000048000
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 "(6aR,9R)-N-[(1S)-1-(hydroxymethyl)propyl]-7-methyl-6,6a,8,
9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioate"
},
{
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,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-te
trahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-2-butenedioate"
},
{
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 "(6aR,9R)-N-[(2S)-1-hydr
oxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]qui
noline-9-carboxamide;(Z)-but-2-enedioate"
},
{
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 "(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-te
trahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioate"
},
{
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 "(6aR,9R)-7-methyl-N-[(2S)-1-oxidanylbutan-2-yl]-6,6a,8,9-t
etrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioate"
},
{
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,9R)-7-methyl-N-[(1S)-1-methylolpropyl]-6,6a,8,9-tetra
hydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;maleate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H25N3O2.C4H4O4/c1-3-14(11-24)22-20(25)13-7-16-
15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-3(6)1-2-4(7)8/h4-7,9,13-14,1
8,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-/t13-,14+,1
8-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NOFOWWRHEPHDCY-DAUURJMHSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "453.18998559"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27N3O6-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "453.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)[
O-])C(=O)[O-]"
},
{
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@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C
1)C.C(=C\C(=O)[O-])\C(=O)[O-]"
},
{
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 { 149, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "453.18998559"
}
},
count {
heavy-atom 33,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}