PC-Compounds ::= {
{
id {
id cid 101704
},
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
},
element {
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
14,
15,
15,
15,
16,
17,
17,
19,
19,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
18,
5,
8,
15,
14,
16,
35,
18,
21,
38,
6,
7,
23,
11,
13,
10,
24,
25,
9,
26,
27,
13,
18,
28,
12,
16,
12,
17,
14,
29,
19,
30,
31,
32,
33,
20,
34,
20,
36,
37,
22,
39,
40,
41,
42,
43
},
order {
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
}
},
stereo {
tetrahedral {
center 5,
above 2,
top 6,
bottom 7,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 13,
bottom 18,
below 28,
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
},
conformers {
{
x {
{ 20116, 10, -4 },
{ 55437, 10, -4 },
{ 65317, 10, -4 },
{ 28718, 10, -4 },
{ 55277, 10, -4 },
{ 46616, 10, -4 },
{ 63937, 10, -4 },
{ 46457, 10, -4 },
{ 37436, 10, -4 },
{ 63937, 10, -4 },
{ 46616, 10, -4 },
{ 55277, 10, -4 },
{ 37516, 10, -4 },
{ 55437, 10, -4 },
{ 64155, 10, -4 },
{ 70116, 10, -4 },
{ 37516, 10, -4 },
{ 28757, 10, -4 },
{ 46457, 10, -4 },
{ 37436, 10, -4 },
{ 20038, 10, -4 },
{ 2, 10, 0 },
{ 6067, 10, -3 },
{ 70043, 10, -4 },
{ 66057, 10, -4 },
{ 50466, 10, -4 },
{ 42484, 10, -4 },
{ 37424, 10, -4 },
{ 32183, 10, -4 },
{ 67192, 10, -4 },
{ 6956, 10, -3 },
{ 61117, 10, -4 },
{ 76294, 10, -4 },
{ 32183, 10, -4 },
{ 68177, 10, -4 },
{ 46481, 10, -4 },
{ 32055, 10, -4 },
{ 34075, 10, -4 },
{ 13929, 10, -4 },
{ 1794, 10, -3 },
{ 262, 10, -2 },
{ 19976, 10, -4 },
{ 138, 10, -2 }
},
y {
{ 8703, 10, -4 },
{ 87, 10, -2 },
{ -33202, 10, -4 },
{ 23736, 10, -4 },
{ -1715, 10, -4 },
{ -6715, 10, -4 },
{ -6715, 10, -4 },
{ 13978, 10, -4 },
{ 8769, 10, -4 },
{ -16715, 10, -4 },
{ -16715, 10, -4 },
{ -21715, 10, -4 },
{ -1647, 10, -4 },
{ -3213, 10, -3 },
{ 136, 10, -2 },
{ -24499, 10, -4 },
{ -21784, 10, -4 },
{ 13736, 10, -4 },
{ -37408, 10, -4 },
{ -322, 10, -2 },
{ 28702, 10, -4 },
{ 38702, 10, -4 },
{ 1344, 10, -4 },
{ -7792, 10, -4 },
{ -889, 10, -4 },
{ 18706, 10, -4 },
{ 18737, 10, -4 },
{ 14969, 10, -4 },
{ -4808, 10, -4 },
{ 8195, 10, -4 },
{ 16637, 10, -4 },
{ 19004, 10, -4 },
{ -23981, 10, -4 },
{ -18622, 10, -4 },
{ -38702, 10, -4 },
{ -43608, 10, -4 },
{ -35279, 10, -4 },
{ 26857, 10, -4 },
{ 29756, 10, -4 },
{ 22868, 10, -4 },
{ 38726, 10, -4 },
{ 44902, 10, -4 },
{ 38679, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
9,
10,
10,
11,
11,
12,
14,
17,
19
},
aid2 {
14,
16,
7,
18,
12,
16,
12,
17,
14,
19,
20,
20
}
}
}
}
}
},
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 { 489, 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 2
},
{
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 2
},
{
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 2
},
{
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 '00000371E07B20000000000000000000000000000001600000003060
80000000000058C1F000001E00100000000D28C19E043EC0F3C99000A803357754008280203102
2008D9A13864980820EAC0D191842008609600C8C8071080C00E80000040001200001000048000
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 "N-ethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quin
oline-9-carboxamide"
},
{
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 "N-ethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quin
oline-9-carboxamide"
},
{
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 "N-ethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide"
},
{
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 "N-ethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quin
oline-9-carboxamide"
},
{
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 "N-ethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quin
oline-9-carboxamide"
},
{
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 "N-ethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quin
oline-9-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H21N3O/c1-3-19-18(22)12-7-14-13-5-4-6-15-17(13
)11(9-20-15)8-16(14)21(2)10-12/h4-7,9,12,16,20H,3,8,10H2,1-2H3,(H,19,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VEBWTGYUIBTVNR-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "295.168462302"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H21N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "295.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)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 { 481, 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 "295.168462302"
}
},
count {
heavy-atom 22,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}