PC-Compounds ::= {
{
id {
id cid 3083577
},
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
},
element {
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
13,
13,
14,
15,
15,
16
},
aid2 {
4,
11,
25,
12,
14,
30,
4,
5,
7,
17,
6,
18,
8,
19,
20,
10,
21,
22,
9,
13,
11,
23,
24,
10,
12,
14,
26,
27,
15,
16,
28,
29,
16,
31,
32
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 7,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 4,
above 1,
top 3,
bottom 6,
below 18,
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
},
conformers {
{
x {
{ 38001, 10, -4 },
{ 47881, 10, -4 },
{ 2918, 10, -3 },
{ 37841, 10, -4 },
{ 2008, 10, -3 },
{ 46501, 10, -4 },
{ 2918, 10, -3 },
{ 2, 10, 0 },
{ 37841, 10, -4 },
{ 46501, 10, -4 },
{ 29021, 10, -4 },
{ 38001, 10, -4 },
{ 2008, 10, -3 },
{ 5268, 10, -3 },
{ 29021, 10, -4 },
{ 2, 10, 0 },
{ 23835, 10, -4 },
{ 43234, 10, -4 },
{ 13964, 10, -4 },
{ 18035, 10, -4 },
{ 52607, 10, -4 },
{ 48621, 10, -4 },
{ 17864, 10, -4 },
{ 139, 10, -2 },
{ 43406, 10, -4 },
{ 3303, 10, -3 },
{ 25048, 10, -4 },
{ 14747, 10, -4 },
{ 58858, 10, -4 },
{ 50741, 10, -4 },
{ 29045, 10, -4 },
{ 14619, 10, -4 }
},
y {
{ 21062, 10, -4 },
{ -20839, 10, -4 },
{ 5647, 10, -4 },
{ 10647, 10, -4 },
{ 10716, 10, -4 },
{ 5647, 10, -4 },
{ -4353, 10, -4 },
{ 21132, 10, -4 },
{ -9353, 10, -4 },
{ -4353, 10, -4 },
{ 2634, 10, -3 },
{ -19768, 10, -4 },
{ -9421, 10, -4 },
{ -12136, 10, -4 },
{ -25045, 10, -4 },
{ -19837, 10, -4 },
{ 2506, 10, -4 },
{ 13706, 10, -4 },
{ 1173, 10, -3 },
{ 4863, 10, -4 },
{ 4571, 10, -4 },
{ 11474, 10, -4 },
{ 26952, 10, -4 },
{ 20024, 10, -4 },
{ 241, 10, -2 },
{ 31069, 10, -4 },
{ 311, 10, -2 },
{ -6259, 10, -4 },
{ -11619, 10, -4 },
{ -2634, 10, -3 },
{ -31245, 10, -4 },
{ -22916, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
4,
7,
7,
9,
9,
10,
12,
13,
15
},
aid2 {
12,
14,
5,
6,
9,
13,
10,
12,
14,
15,
16,
16
}
}
}
}
}
},
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 { 278, 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 1
},
{
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 0
},
{
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 '00000371E07300000000000000000000000000000001600000003C60
80000000000058F1F000001C00100000000D28C11E043CC0F2C99000A003346744008280203102
2008D9A03864980820E2C09191842008609000C8C8071080C00E80000040001200009000048000
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 "4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline"
},
{
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 "4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline"
},
{
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 "4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]q
uinoline"
},
{
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 "4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline"
},
{
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 "4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline"
},
{
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 "4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-
1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RHGUXDUPXYFCTE-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 { 23, 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 "212.131348519"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H16N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "212.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2C(CC3=CNC4=CC=CC2=C34)NC1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2C(CC3=CNC4=CC=CC2=C34)NC1"
},
{
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 { 278, 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 "212.131348519"
}
},
count {
heavy-atom 16,
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
}
}
}