PC-Compounds ::= {
{
id {
id cid 127153
},
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,
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,
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,
10,
11,
11,
11,
12,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
14,
21,
4,
10,
11,
12,
13,
32,
5,
6,
22,
7,
23,
24,
8,
25,
26,
9,
13,
9,
14,
12,
15,
27,
28,
16,
29,
30,
17,
31,
18,
19,
33,
34,
20,
35,
36,
18,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 2,
top 5,
bottom 6,
below 22,
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,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47
},
conformers {
{
x {
{ 29176, 10, -4 },
{ 63981, 10, -4 },
{ 33073, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 43009, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 20574, 10, -4 },
{ 55321, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 42675, 10, -4 },
{ 50646, 10, -4 },
{ 76626, 10, -4 },
{ 68656, 10, -4 },
{ 57875, 10, -4 },
{ 6186, 10, -3 },
{ 46546, 10, -4 },
{ 29739, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 93062, 10, -4 },
{ 95331, 10, -4 },
{ 86862, 10, -4 },
{ 66441, 10, -4 },
{ 72641, 10, -4 },
{ 78841, 10, -4 },
{ 17413, 10, -4 },
{ 15241, 10, -4 },
{ 23736, 10, -4 }
},
y {
{ -15179, 10, -4 },
{ -4833, 10, -4 },
{ 24606, 10, -4 },
{ 167, 10, -4 },
{ 10167, 10, -4 },
{ -4833, 10, -4 },
{ 15167, 10, -4 },
{ 167, 10, -4 },
{ 10167, 10, -4 },
{ 167, 10, -4 },
{ -14833, 10, -4 },
{ 15514, 10, -4 },
{ 2441, 10, -3 },
{ -518, 10, -3 },
{ -4833, 10, -4 },
{ -19833, 10, -4 },
{ 10375, 10, -4 },
{ -41, 10, -4 },
{ 167, 10, -4 },
{ -29833, 10, -4 },
{ -20279, 10, -4 },
{ -6033, 10, -4 },
{ 909, 10, -3 },
{ 15993, 10, -4 },
{ -9583, 10, -4 },
{ -9583, 10, -4 },
{ 4916, 10, -4 },
{ 4916, 10, -4 },
{ -13756, 10, -4 },
{ -20659, 10, -4 },
{ 29502, 10, -4 },
{ 29833, 10, -4 },
{ -9583, 10, -4 },
{ -9583, 10, -4 },
{ -2091, 10, -3 },
{ -14007, 10, -4 },
{ 13496, 10, -4 },
{ -3162, 10, -4 },
{ -5202, 10, -4 },
{ 3267, 10, -4 },
{ 5536, 10, -4 },
{ -29833, 10, -4 },
{ -36033, 10, -4 },
{ -29833, 10, -4 },
{ -14946, 10, -4 },
{ -23441, 10, -4 },
{ -25612, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
7,
7,
8,
8,
9,
12,
14,
17
},
aid2 {
12,
13,
2,
9,
13,
9,
14,
12,
17,
18,
18
}
}
}
}
}
},
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 { 329, 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 6
},
{
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
00000000000058C1F000001E00100000000C2CC19E063EC6F3C99400A003346744008288203122
2008D9A03E6C980C26E2C4B19B84302864D011C8E807B0D0F20E80400140001A00001080068000
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 "6-methoxy-N,N-dipropyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-
amine"
},
{
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 "6-methoxy-N,N-dipropyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-
amine"
},
{
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 "6-methoxy-N,N-dipropyl-1,3,4,5-tetrahydroben
zo[cd]indol-4-amine"
},
{
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 "6-methoxy-N,N-dipropyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-
amine"
},
{
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 "6-methoxy-N,N-dipropyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-
amine"
},
{
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 "(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)-dipropyl
-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/C18H26N2O/c1-4-8-20(9-5-2)14-10-13-12-19-16-6-7-1
7(21-3)15(11-14)18(13)16/h6-7,12,14,19H,4-5,8-11H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BMZWFSGTPJUKJR-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 { 42, 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 "286.204513457"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H26N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "286.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(CCC)C1CC2=CNC3=C2C(=C(C=C3)OC)C1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(CCC)C1CC2=CNC3=C2C(=C(C=C3)OC)C1"
},
{
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 "286.204513457"
}
},
count {
heavy-atom 21,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}