PC-Compounds ::= {
{
id {
id cid 15011385
},
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
},
element {
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18
},
aid2 {
11,
12,
8,
13,
30,
14,
17,
18,
5,
7,
8,
6,
11,
9,
19,
20,
10,
13,
15,
12,
21,
22,
14,
23,
24,
16,
25,
26,
27,
28,
29,
16,
31,
32,
33,
34,
35,
36,
37,
38
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 81666, 10, -4 },
{ 45783, 10, -4 },
{ 29785, 10, -4 },
{ 55246, 10, -4 },
{ 63906, 10, -4 },
{ 63745, 10, -4 },
{ 45783, 10, -4 },
{ 55246, 10, -4 },
{ 72726, 10, -4 },
{ 42677, 10, -4 },
{ 72566, 10, -4 },
{ 81746, 10, -4 },
{ 39947, 10, -4 },
{ 32892, 10, -4 },
{ 63906, 10, -4 },
{ 72566, 10, -4 },
{ 2, 10, 0 },
{ 36464, 10, -4 },
{ 61565, 10, -4 },
{ 57654, 10, -4 },
{ 76699, 10, -4 },
{ 68716, 10, -4 },
{ 48815, 10, -4 },
{ 42882, 10, -4 },
{ 87847, 10, -4 },
{ 83882, 10, -4 },
{ 33747, 10, -4 },
{ 26754, 10, -4 },
{ 32686, 10, -4 },
{ 43857, 10, -4 },
{ 63906, 10, -4 },
{ 77935, 10, -4 },
{ 21279, 10, -4 },
{ 13933, 10, -4 },
{ 18721, 10, -4 },
{ 41078, 10, -4 },
{ 40604, 10, -4 },
{ 31849, 10, -4 }
},
y {
{ -1243, 10, -4 },
{ -19358, 10, -4 },
{ 17809, 10, -4 },
{ -6311, 10, -4 },
{ -1311, 10, -4 },
{ 9104, 10, -4 },
{ -3264, 10, -4 },
{ -16311, 10, -4 },
{ 14381, 10, -4 },
{ 6241, 10, -4 },
{ -6311, 10, -4 },
{ 9173, 10, -4 },
{ -11311, 10, -4 },
{ 8304, 10, -4 },
{ -21311, 10, -4 },
{ -16311, 10, -4 },
{ 19871, 10, -4 },
{ 25252, 10, -4 },
{ 14908, 10, -4 },
{ 7949, 10, -4 },
{ 19141, 10, -4 },
{ 1911, 10, -3 },
{ 7115, 10, -4 },
{ 12438, 10, -4 },
{ 8065, 10, -4 },
{ 14994, 10, -4 },
{ -11311, 10, -4 },
{ 743, 10, -3 },
{ 2107, 10, -4 },
{ -25252, 10, -4 },
{ -27511, 10, -4 },
{ -19411, 10, -4 },
{ 25938, 10, -4 },
{ 2115, 10, -3 },
{ 13804, 10, -4 },
{ 21111, 10, -4 },
{ 29866, 10, -4 },
{ 29392, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
4,
5,
7,
8,
11,
15
},
aid2 {
8,
13,
5,
7,
8,
11,
13,
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 { 282, 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 1
},
{
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 3
},
{
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 '00000371E07320000000000000000000000000000001600000003440
0000000000005891F000001E00100000000C0CE19E063EC6F3C99400A003346744008288203122
2008D9A03E6C980C26E2C4B19B863828E4D011C8E807B0D0F20E80400140001A00000080028000
340000000000000000'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,N-dimethyl-2-(3,7,8,9-tetrahydropyrano[3,2-e]indol-1-yl)
ethanamine"
},
{
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,N-dimethyl-2-(3,7,8,9-tetrahydropyrano[3,2-e]indol-1-yl)
ethanamine"
},
{
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,N-dimethyl-2-(3,7,8,9-tetrahydropyrano[3,2
-e]indol-1-yl)ethanamine"
},
{
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,N-dimethyl-2-(3,7,8,9-tetrahydropyrano[3,2-e]indol-1-yl)
ethanamine"
},
{
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,N-dimethyl-2-(3,7,8,9-tetrahydropyrano[3,2-e]indol-1-yl)
ethanamine"
},
{
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 "dimethyl-[2-(3,7,8,9-tetrahydropyran[3,2-e]indol-1-yl)ethy
l]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H20N2O/c1-17(2)8-7-11-10-16-13-5-6-14-12(15(11
)13)4-3-9-18-14/h5-6,10,16H,3-4,7-9H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RMMYVKPVLLBYDW-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 { 27, 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 "244.157563266"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H20N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "244.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCC1=CNC2=C1C3=C(C=C2)OCCC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCC1=CNC2=C1C3=C(C=C2)OCCC3"
},
{
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 { 283, 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 "244.157563266"
}
},
count {
heavy-atom 18,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}