PC-Compounds ::= {
{
id {
id cid 5584
},
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,
48
},
element {
n,
n,
c,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
4,
5,
6,
7,
21,
22,
4,
7,
12,
23,
24,
25,
10,
13,
11,
14,
26,
27,
9,
10,
28,
29,
11,
30,
31,
15,
16,
32,
33,
34,
17,
35,
18,
36,
19,
37,
20,
38,
19,
39,
20,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 7,
bottom 12,
below 23,
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,
48
},
conformers {
{
x {
{ 4883, 10, -3 },
{ 31509, 10, -4 },
{ 4017, 10, -3 },
{ 4883, 10, -3 },
{ 3982, 10, -3 },
{ 5784, 10, -3 },
{ 40169, 10, -4 },
{ 4383, 10, -3 },
{ 5383, 10, -3 },
{ 37595, 10, -4 },
{ 60065, 10, -4 },
{ 31509, 10, -4 },
{ 32295, 10, -4 },
{ 65365, 10, -4 },
{ 2769, 10, -3 },
{ 6997, 10, -3 },
{ 22318, 10, -4 },
{ 75342, 10, -4 },
{ 2, 10, 0 },
{ 7766, 10, -3 },
{ 31509, 10, -4 },
{ 22849, 10, -4 },
{ 4017, 10, -3 },
{ 5095, 10, -3 },
{ 54936, 10, -4 },
{ 4229, 10, -3 },
{ 46275, 10, -4 },
{ 4521, 10, -3 },
{ 38244, 10, -4 },
{ 59416, 10, -4 },
{ 5245, 10, -3 },
{ 34609, 10, -4 },
{ 2614, 10, -3 },
{ 28409, 10, -4 },
{ 33744, 10, -4 },
{ 63916, 10, -4 },
{ 2638, 10, -3 },
{ 7128, 10, -3 },
{ 17789, 10, -4 },
{ 79871, 10, -4 },
{ 14083, 10, -4 },
{ 83578, 10, -4 },
{ 25309, 10, -4 },
{ 31509, 10, -4 },
{ 37709, 10, -4 },
{ 25949, 10, -4 },
{ 1748, 10, -3 },
{ 19749, 10, -4 }
},
y {
{ 9047, 10, -4 },
{ -20953, 10, -4 },
{ -5953, 10, -4 },
{ -953, 10, -4 },
{ 13386, 10, -4 },
{ 13385, 10, -4 },
{ -15953, 10, -4 },
{ 30953, 10, -4 },
{ 30953, 10, -4 },
{ 23135, 10, -4 },
{ 23135, 10, -4 },
{ -953, 10, -4 },
{ 6184, 10, -4 },
{ 6184, 10, -4 },
{ 26358, 10, -4 },
{ 26358, 10, -4 },
{ 9177, 10, -4 },
{ 9177, 10, -4 },
{ 19333, 10, -4 },
{ 19332, 10, -4 },
{ -30953, 10, -4 },
{ -15953, 10, -4 },
{ 247, 10, -4 },
{ -6779, 10, -4 },
{ 123, 10, -4 },
{ -21779, 10, -4 },
{ -14877, 10, -4 },
{ 36998, 10, -4 },
{ 33643, 10, -4 },
{ 33643, 10, -4 },
{ 36998, 10, -4 },
{ 4416, 10, -4 },
{ 2147, 10, -4 },
{ -6322, 10, -4 },
{ 156, 10, -4 },
{ 155, 10, -4 },
{ 32418, 10, -4 },
{ 32418, 10, -4 },
{ 4943, 10, -4 },
{ 4942, 10, -4 },
{ 21183, 10, -4 },
{ 21182, 10, -4 },
{ -30953, 10, -4 },
{ -37153, 10, -4 },
{ -30953, 10, -4 },
{ -10584, 10, -4 },
{ -12853, 10, -4 },
{ -21322, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
5,
5,
6,
6,
10,
11,
13,
14,
15,
16,
17,
18
},
aid2 {
12,
10,
13,
11,
14,
15,
16,
17,
18,
19,
20,
19,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 317, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
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 "2021.10.14"
},
value binary '00000371E07B00000000000000000000000000000000000000003060
00000580000000014000001C00000000000D08C1180432C0830000008002244240008200002102
00088800086488082062C0D191842008608000C8C8071080C00E00000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethyl
-propan-1-amine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethyl
-1-propanamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethyl
propan-1-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethyl
-propan-1-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methyl-propy
l]-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)
12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZSCDBOWYZJWBIY-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 58, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "294.209598838"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H26N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "294.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 65, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "294.209598838"
}
},
count {
heavy-atom 22,
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
}
}
}