PC-Compounds ::= {
{
id {
id cid 200628
},
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
},
element {
o,
n,
n,
n,
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,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
12,
12,
13,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24
},
aid2 {
14,
5,
8,
20,
14,
15,
16,
19,
21,
45,
7,
9,
25,
8,
10,
14,
26,
10,
11,
27,
28,
12,
29,
30,
31,
13,
22,
13,
21,
19,
17,
32,
33,
18,
34,
35,
18,
36,
37,
38,
39,
23,
40,
41,
42,
43,
24,
44,
24,
46,
47
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 2,
top 7,
bottom 9,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 8,
top 10,
bottom 14,
below 26,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 55322, 10, -4 },
{ 28602, 10, -4 },
{ 65202, 10, -4 },
{ 55161, 10, -4 },
{ 3732, 10, -3 },
{ 46501, 10, -4 },
{ 46341, 10, -4 },
{ 63821, 10, -4 },
{ 37401, 10, -4 },
{ 46501, 10, -4 },
{ 63821, 10, -4 },
{ 55161, 10, -4 },
{ 28641, 10, -4 },
{ 3667, 10, -3 },
{ 2049, 10, -3 },
{ 33543, 10, -4 },
{ 23543, 10, -4 },
{ 55322, 10, -4 },
{ 64039, 10, -4 },
{ 7, 10, 0 },
{ 37401, 10, -4 },
{ 46341, 10, -4 },
{ 3732, 10, -3 },
{ 62555, 10, -4 },
{ 37308, 10, -4 },
{ 50351, 10, -4 },
{ 42368, 10, -4 },
{ 69927, 10, -4 },
{ 65942, 10, -4 },
{ 32068, 10, -4 },
{ 3979, 10, -3 },
{ 42324, 10, -4 },
{ 14816, 10, -4 },
{ 1741, 10, -3 },
{ 39602, 10, -4 },
{ 32871, 10, -4 },
{ 24167, 10, -4 },
{ 17474, 10, -4 },
{ 67077, 10, -4 },
{ 69444, 10, -4 },
{ 61001, 10, -4 },
{ 76179, 10, -4 },
{ 32068, 10, -4 },
{ 68062, 10, -4 },
{ 46365, 10, -4 },
{ 31939, 10, -4 }
},
y {
{ 8482, 10, -4 },
{ 848, 10, -3 },
{ 23515, 10, -4 },
{ -33422, 10, -4 },
{ -1936, 10, -4 },
{ 8549, 10, -4 },
{ -6936, 10, -4 },
{ 13757, 10, -4 },
{ -6936, 10, -4 },
{ -1867, 10, -4 },
{ -16936, 10, -4 },
{ -16936, 10, -4 },
{ -21936, 10, -4 },
{ 13516, 10, -4 },
{ 29424, 10, -4 },
{ 29362, 10, -4 },
{ 38923, 10, -4 },
{ 38884, 10, -4 },
{ -32351, 10, -4 },
{ 13379, 10, -4 },
{ -24719, 10, -4 },
{ -22004, 10, -4 },
{ -37628, 10, -4 },
{ -3242, 10, -3 },
{ 2258, 10, -4 },
{ 14749, 10, -4 },
{ 18486, 10, -4 },
{ 18517, 10, -4 },
{ -8012, 10, -4 },
{ -1109, 10, -4 },
{ -5029, 10, -4 },
{ 24067, 10, -4 },
{ 31968, 10, -4 },
{ 31862, 10, -4 },
{ 23981, 10, -4 },
{ 40235, 10, -4 },
{ 45086, 10, -4 },
{ 45053, 10, -4 },
{ 4015, 10, -3 },
{ 7974, 10, -4 },
{ 16417, 10, -4 },
{ 18784, 10, -4 },
{ -24202, 10, -4 },
{ -18842, 10, -4 },
{ -38923, 10, -4 },
{ -43828, 10, -4 },
{ -35499, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
11,
11,
12,
12,
13,
19,
22,
23
},
aid2 {
19,
21,
25,
14,
13,
22,
13,
21,
19,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 553, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 1
},
{
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 "2021.10.14"
},
value binary '00000371E07B2000000000000000000000000000000162C000003060
80000000000058C1F000001E00100000000D28C19E043EC0F3C99000A803357754008280203102
2008D9A13864980820EAC0D191842008609600C8C8071080C00E80000040001200001000048000
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]qu
inolin-9-yl]-pyrrolidin-1-yl-methanone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]qu
inolin-9-yl]-(1-pyrrolidinyl)methanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(6aR,9R)-7-methyl-6,6a,8,9-te
trahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]qu
inolin-9-yl]-pyrrolidin-1-ylmethanone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]qu
inolin-9-yl]-pyrrolidin-1-yl-methanone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]qu
inolin-9-yl]-pyrrolidino-methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H23N3O/c1-22-12-14(20(24)23-7-2-3-8-23)9-16-15
-5-4-6-17-19(15)13(11-21-17)10-18(16)22/h4-6,9,11,14,18,21H,2-3,7-8,10,12H2,1H
3/t14-,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SETDYMMXQQXCRP-RDTXWAMCSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "321.184112366"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H23N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "321.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N5CCCC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N5CCCC5"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 393, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "321.184112366"
}
},
count {
heavy-atom 24,
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
}
}
}