PC-Compounds ::= {
{
id {
id cid 9904242
},
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 {
n,
n,
n,
c,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
4,
10,
11,
14,
19,
41,
22,
5,
6,
23,
7,
24,
25,
8,
26,
27,
9,
28,
29,
9,
12,
13,
15,
30,
31,
16,
32,
33,
14,
18,
17,
34,
17,
20,
35,
36,
21,
37,
38,
39,
19,
40,
22,
42,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 6,
bottom 5,
below 23,
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,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47
},
conformers {
{
x {
{ 7274, 10, -3 },
{ 45836, 10, -4 },
{ 2, 10, 0 },
{ 72778, 10, -4 },
{ 81799, 10, -4 },
{ 63798, 10, -4 },
{ 81719, 10, -4 },
{ 63958, 10, -4 },
{ 72619, 10, -4 },
{ 81381, 10, -4 },
{ 6406, 10, -3 },
{ 55298, 10, -4 },
{ 72619, 10, -4 },
{ 55298, 10, -4 },
{ 81342, 10, -4 },
{ 64022, 10, -4 },
{ 63958, 10, -4 },
{ 45836, 10, -4 },
{ 4, 10, 0 },
{ 89983, 10, -4 },
{ 55342, 10, -4 },
{ 3, 10, 0 },
{ 78142, 10, -4 },
{ 87899, 10, -4 },
{ 83935, 10, -4 },
{ 61618, 10, -4 },
{ 57706, 10, -4 },
{ 83764, 10, -4 },
{ 87835, 10, -4 },
{ 83524, 10, -4 },
{ 87482, 10, -4 },
{ 5795, 10, -3 },
{ 61962, 10, -4 },
{ 77988, 10, -4 },
{ 79199, 10, -4 },
{ 7524, 10, -3 },
{ 70132, 10, -4 },
{ 6612, 10, -3 },
{ 63958, 10, -4 },
{ 4391, 10, -3 },
{ 4391, 10, -3 },
{ 93104, 10, -4 },
{ 9534, 10, -3 },
{ 86862, 10, -4 },
{ 58422, 10, -4 },
{ 49961, 10, -4 },
{ 52263, 10, -4 }
},
y {
{ 14783, 10, -4 },
{ -28957, 10, -4 },
{ -20909, 10, -4 },
{ 4783, 10, -4 },
{ -425, 10, -4 },
{ -494, 10, -4 },
{ -10841, 10, -4 },
{ -10909, 10, -4 },
{ -15909, 10, -4 },
{ 19817, 10, -4 },
{ 1975, 10, -3 },
{ -15909, 10, -4 },
{ -25909, 10, -4 },
{ -25909, 10, -4 },
{ 29816, 10, -4 },
{ 2975, 10, -3 },
{ -30909, 10, -4 },
{ -12862, 10, -4 },
{ -20909, 10, -4 },
{ 3485, 10, -3 },
{ 34716, 10, -4 },
{ -20909, 10, -4 },
{ 7894, 10, -4 },
{ -1533, 10, -4 },
{ 5396, 10, -4 },
{ 531, 10, -3 },
{ -1649, 10, -4 },
{ -16694, 10, -4 },
{ -9827, 10, -4 },
{ 13999, 10, -4 },
{ 20917, 10, -4 },
{ 20803, 10, -4 },
{ 13916, 10, -4 },
{ -29009, 10, -4 },
{ 35634, 10, -4 },
{ 28716, 10, -4 },
{ 28697, 10, -4 },
{ 35584, 10, -4 },
{ -37109, 10, -4 },
{ -6969, 10, -4 },
{ -3485, 10, -3 },
{ 29492, 10, -4 },
{ 3797, 10, -3 },
{ 40207, 10, -4 },
{ 40098, 10, -4 },
{ 37796, 10, -4 },
{ 29335, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
8,
8,
9,
12,
12,
13,
14,
18
},
aid2 {
14,
19,
1,
9,
12,
13,
14,
18,
17,
17,
19
}
}
}
}
}
},
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 { 406, 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 5
},
{
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 '00000371E07B00000000000000000000000000000001600000003060
00000000000058C1F000001C00100000000C28C11E0432C0F3C99000B00724624400A280202102
2008992038649808A0E2C09191842008609000C8C80F1080C00E88000240001200001000048000
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 "(8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indol
e-2-carbonitrile"
},
{
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 "(8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indol
e-2-carbonitrile"
},
{
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 "(8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H
-benzo[e]indole-2-carbonitrile"
},
{
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 "(8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indol
e-2-carbonitrile"
},
{
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 "(8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indol
e-2-carbonitrile"
},
{
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 "(8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benz[e]indole
-2-carbonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H25N3/c1-3-9-22(10-4-2)16-7-5-14-6-8-19-18(17(
14)12-16)11-15(13-20)21-19/h6,8,11,16,21H,3-5,7,9-10,12H2,1-2H3/t16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WDDZPZKGLZNGEH-MRXNPFEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "295.204847810"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H25N3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "295.4"
},
{
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)C1CCC2=C(C1)C3=C(C=C2)NC(=C3)C#N"
},
{
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)[C@@H]1CCC2=C(C1)C3=C(C=C2)NC(=C3)C#N"
},
{
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 { 428, 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 "295.204847810"
}
},
count {
heavy-atom 22,
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
}
}
}