PC-Compounds ::= {
{
id {
id cid 16758153
},
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
},
element {
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
11,
12,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19
},
aid2 {
17,
37,
4,
11,
16,
13,
14,
32,
5,
6,
20,
7,
10,
21,
8,
22,
23,
9,
15,
9,
14,
13,
12,
24,
12,
25,
26,
17,
18,
27,
19,
28,
29,
30,
31,
33,
34,
19,
35,
36
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 2,
top 5,
bottom 6,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 7,
below 21,
parity counterclockwise,
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
},
conformers {
{
x {
{ 25381, 10, -4 },
{ 521, 10, -2 },
{ 61981, 10, -4 },
{ 5194, 10, -3 },
{ 4328, 10, -3 },
{ 606, 10, -2 },
{ 4328, 10, -3 },
{ 606, 10, -2 },
{ 5194, 10, -3 },
{ 3418, 10, -3 },
{ 4312, 10, -3 },
{ 34099, 10, -4 },
{ 521, 10, -2 },
{ 66779, 10, -4 },
{ 3418, 10, -3 },
{ 60818, 10, -4 },
{ 2542, 10, -3 },
{ 4312, 10, -3 },
{ 34099, 10, -4 },
{ 59334, 10, -4 },
{ 35951, 10, -4 },
{ 66706, 10, -4 },
{ 62721, 10, -4 },
{ 28846, 10, -4 },
{ 4713, 10, -3 },
{ 39147, 10, -4 },
{ 72958, 10, -4 },
{ 28846, 10, -4 },
{ 63856, 10, -4 },
{ 66223, 10, -4 },
{ 5778, 10, -3 },
{ 64841, 10, -4 },
{ 1931, 10, -3 },
{ 23322, 10, -4 },
{ 43144, 10, -4 },
{ 28718, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 2968, 10, -3 },
{ 14644, 10, -4 },
{ -27258, 10, -4 },
{ 4229, 10, -4 },
{ -771, 10, -4 },
{ -771, 10, -4 },
{ -10771, 10, -4 },
{ -10771, 10, -4 },
{ -15771, 10, -4 },
{ 4297, 10, -4 },
{ 19921, 10, -4 },
{ 14713, 10, -4 },
{ -26186, 10, -4 },
{ -18555, 10, -4 },
{ -1584, 10, -3 },
{ 19543, 10, -4 },
{ 1968, 10, -3 },
{ -31464, 10, -4 },
{ -26256, 10, -4 },
{ 8422, 10, -4 },
{ -5078, 10, -4 },
{ -1848, 10, -4 },
{ 5055, 10, -4 },
{ 1135, 10, -4 },
{ 2465, 10, -3 },
{ 24681, 10, -4 },
{ -18038, 10, -4 },
{ -12678, 10, -4 },
{ 14138, 10, -4 },
{ 22581, 10, -4 },
{ 24948, 10, -4 },
{ -32759, 10, -4 },
{ 20733, 10, -4 },
{ 13845, 10, -4 },
{ -37664, 10, -4 },
{ -29335, 10, -4 },
{ 32759, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
5,
7,
7,
8,
8,
9,
13,
15,
18
},
aid2 {
13,
14,
20,
21,
9,
15,
9,
14,
13,
18,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 394, 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 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 "2021.05.07"
},
value binary '00000371E07B20000000000000000000000000000001600000003060
80000000000058C1F000001E00100800000D28E19E063EC0F3C99200A003346744008280203102
2008D9A03864980834E2C09191847008629000C8D8071080C00E80000040001200009000048000
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,10aS)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-f
g]quinolin-9-yl]methanol"
},
{
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,10aS)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-f
g]quinolin-9-yl]methanol"
},
{
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,10aS)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol"
},
{
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,10aS)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-f
g]quinolin-9-yl]methanol"
},
{
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,10aS)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-f
g]quinolin-9-yl]methanol"
},
{
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,10aS)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-f
g]quinolin-9-yl]methanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)
11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DAVNRFCJMIONPO-DZGCQCFKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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 "254.141913202"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H18N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "254.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CC(=CC2C1CC3=CNC4=CC=CC2=C34)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CC(=C[C@@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO"
},
{
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 { 393, 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 "254.141913202"
}
},
count {
heavy-atom 19,
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
}
}
}