PC-Compounds ::= {
{
id {
id cid 10466404
},
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
},
element {
o,
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,
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,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
14,
15,
15,
16,
16,
17
},
aid2 {
14,
35,
4,
7,
10,
12,
13,
31,
5,
8,
18,
6,
19,
20,
7,
21,
22,
23,
24,
9,
25,
26,
11,
12,
27,
28,
29,
13,
14,
30,
15,
16,
17,
32,
17,
33,
34
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 2,
top 8,
bottom 5,
below 18,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 63758, 10, -4 },
{ 46783, 10, -4 },
{ 59674, 10, -4 },
{ 67094, 10, -4 },
{ 75763, 10, -4 },
{ 73701, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 58772, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 55781, 10, -4 },
{ 6248, 10, -3 },
{ 7073, 10, -3 },
{ 78275, 10, -4 },
{ 81663, 10, -4 },
{ 79868, 10, -4 },
{ 73712, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 64147, 10, -4 },
{ 55682, 10, -4 },
{ 53398, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 8264, 10, -4 },
{ 17007, 10, -4 },
{ -19783, 10, -4 },
{ 7879, 10, -4 },
{ 1175, 10, -4 },
{ 616, 10, -3 },
{ 15945, 10, -4 },
{ 5817, 10, -4 },
{ -3688, 10, -4 },
{ 25676, 10, -4 },
{ -6736, 10, -4 },
{ -11736, 10, -4 },
{ -16736, 10, -4 },
{ -1736, 10, -4 },
{ -21736, 10, -4 },
{ -6736, 10, -4 },
{ -16736, 10, -4 },
{ 12704, 10, -4 },
{ -2966, 10, -4 },
{ -3847, 10, -4 },
{ 491, 10, -4 },
{ 8066, 10, -4 },
{ 16582, 10, -4 },
{ 22145, 10, -4 },
{ 12013, 10, -4 },
{ 669, 10, -3 },
{ 28767, 10, -4 },
{ 31051, 10, -4 },
{ 22586, 10, -4 },
{ -11736, 10, -4 },
{ -25676, 10, -4 },
{ -27936, 10, -4 },
{ -3636, 10, -4 },
{ -19836, 10, -4 },
{ 11364, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
9,
9,
11,
11,
13,
14,
15,
16
},
aid2 {
12,
13,
8,
11,
12,
13,
14,
15,
16,
17,
17
}
}
}
}
}
},
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 { 271, 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 '00000371E0732000000000000000000000000000000162C000003000
0000000000005801F000001E00100800000C2CC19E043EC6F3C99200A003346744008280203122
2008D9A03E6C980826E2C2919384700866D019C8D807B0D0E30E80000002000A00000000000400
140000000000000000'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 "3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-ol"
},
{
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 "3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-1H-indol-4-ol"
},
{
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 "3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-
indol-4-ol"
},
{
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 "3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-ol"
},
{
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 "3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-ol"
},
{
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 "3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H18N2O/c1-16-7-3-4-11(16)8-10-9-15-12-5-2-6-13
(17)14(10)12/h2,5-6,9,11,15,17H,3-4,7-8H2,1H3/t11-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XYRKPZYRLSWABB-LLVKDONJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "230.141913202"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H18N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "230.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCCC1CC2=CNC3=C2C(=CC=C3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCC[C@@H]1CC2=CNC3=C2C(=CC=C3)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 { 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 "230.141913202"
}
},
count {
heavy-atom 17,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}