PC-Compounds ::= {
{
id {
id cid 3158
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
10,
11,
9,
20,
21,
4,
5,
8,
6,
12,
11,
14,
10,
13,
8,
9,
22,
23,
24,
25,
26,
27,
28,
15,
16,
29,
17,
30,
18,
31,
19,
32,
17,
33,
34,
19,
35,
36,
37,
38,
39,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 3,
ltop 4,
lbottom 5,
right 8,
rtop 7,
rbottom 24,
parity any,
type planar
}
},
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
},
conformers {
{
x {
{ 5383, 10, -3 },
{ 31509, 10, -4 },
{ 4883, 10, -3 },
{ 3982, 10, -3 },
{ 5784, 10, -3 },
{ 37595, 10, -4 },
{ 4017, 10, -3 },
{ 4883, 10, -3 },
{ 40169, 10, -4 },
{ 4383, 10, -3 },
{ 60065, 10, -4 },
{ 32295, 10, -4 },
{ 2769, 10, -3 },
{ 65365, 10, -4 },
{ 6997, 10, -3 },
{ 22318, 10, -4 },
{ 2, 10, 0 },
{ 75342, 10, -4 },
{ 7766, 10, -3 },
{ 31509, 10, -4 },
{ 22849, 10, -4 },
{ 38049, 10, -4 },
{ 34064, 10, -4 },
{ 54199, 10, -4 },
{ 4229, 10, -3 },
{ 46275, 10, -4 },
{ 4521, 10, -3 },
{ 38244, 10, -4 },
{ 33744, 10, -4 },
{ 2638, 10, -3 },
{ 63916, 10, -4 },
{ 7128, 10, -3 },
{ 17789, 10, -4 },
{ 14083, 10, -4 },
{ 79871, 10, -4 },
{ 83578, 10, -4 },
{ 25309, 10, -4 },
{ 31509, 10, -4 },
{ 37709, 10, -4 },
{ 25949, 10, -4 },
{ 1748, 10, -3 },
{ 19749, 10, -4 }
},
y {
{ 30953, 10, -4 },
{ -20953, 10, -4 },
{ 9047, 10, -4 },
{ 13386, 10, -4 },
{ 13385, 10, -4 },
{ 23135, 10, -4 },
{ -5953, 10, -4 },
{ -953, 10, -4 },
{ -15953, 10, -4 },
{ 30953, 10, -4 },
{ 23135, 10, -4 },
{ 6184, 10, -4 },
{ 26358, 10, -4 },
{ 6184, 10, -4 },
{ 26358, 10, -4 },
{ 9177, 10, -4 },
{ 19333, 10, -4 },
{ 9177, 10, -4 },
{ 19332, 10, -4 },
{ -30953, 10, -4 },
{ -15953, 10, -4 },
{ -127, 10, -4 },
{ -703, 10, -3 },
{ -4053, 10, -4 },
{ -21779, 10, -4 },
{ -14877, 10, -4 },
{ 36998, 10, -4 },
{ 33643, 10, -4 },
{ 156, 10, -4 },
{ 32418, 10, -4 },
{ 155, 10, -4 },
{ 32418, 10, -4 },
{ 4943, 10, -4 },
{ 21183, 10, -4 },
{ 4942, 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 {
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
4,
5,
5,
6,
11,
12,
13,
14,
15,
16,
18
},
aid2 {
8,
6,
12,
11,
14,
13,
15,
16,
17,
18,
19,
17,
19
}
}
}
}
}
},
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 { 363, 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 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 "2021.10.14"
},
value binary '00000371E07A20000000000000000000000000000000000000003060
00000480000000014000001E00000000000C04E198063206830004008002204200000208002020
000888000E08880C262284311A863820A4C01108A80780C0F00E80000000001800000000000000
300000000000000000'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-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propa
n-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-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-1-pro
panamine"
},
{
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-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-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-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan
-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-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propa
n-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-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-dimethyl-ami
ne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-2
1-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ODQWQRRAPPTVAG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 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 "279.162314293"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H21NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "279.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31"
},
{
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 { 125, 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 "279.162314293"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}