PC-Compounds ::= {
{
id {
id cid 71353
},
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
},
element {
o,
n,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23
},
aid2 {
6,
11,
3,
7,
8,
4,
5,
24,
6,
25,
26,
9,
10,
27,
28,
29,
30,
31,
32,
33,
34,
13,
35,
14,
36,
12,
17,
15,
18,
16,
37,
16,
38,
19,
21,
39,
20,
40,
22,
41,
20,
42,
43,
23,
44,
23,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 2,
top 4,
bottom 5,
below 24,
parity clockwise,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 72241, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 72241, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 3732, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 40611, 10, -4 },
{ 72169, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 72169, 10, -4 },
{ 86659, 10, -4 },
{ 86659, 10, -4 }
},
y {
{ 9827, 10, -4 },
{ -5173, 10, -4 },
{ -10173, 10, -4 },
{ -5173, 10, -4 },
{ -20173, 10, -4 },
{ 4827, 10, -4 },
{ -10173, 10, -4 },
{ 4827, 10, -4 },
{ -25173, 10, -4 },
{ -25173, 10, -4 },
{ 19827, 10, -4 },
{ 24827, 10, -4 },
{ -35173, 10, -4 },
{ -35173, 10, -4 },
{ 34827, 10, -4 },
{ -40173, 10, -4 },
{ 24827, 10, -4 },
{ 1948, 10, -3 },
{ 39827, 10, -4 },
{ 34827, 10, -4 },
{ 40173, 10, -4 },
{ 24618, 10, -4 },
{ 35035, 10, -4 },
{ -3973, 10, -4 },
{ -10999, 10, -4 },
{ -4097, 10, -4 },
{ 10653, 10, -4 },
{ 375, 10, -3 },
{ -4804, 10, -4 },
{ -13273, 10, -4 },
{ -15543, 10, -4 },
{ 4827, 10, -4 },
{ 11027, 10, -4 },
{ 4827, 10, -4 },
{ -22073, 10, -4 },
{ -22073, 10, -4 },
{ -38273, 10, -4 },
{ -38273, 10, -4 },
{ -46373, 10, -4 },
{ 21727, 10, -4 },
{ 1328, 10, -3 },
{ 46027, 10, -4 },
{ 37927, 10, -4 },
{ 46373, 10, -4 },
{ 21498, 10, -4 },
{ 38156, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
5,
5,
9,
10,
11,
11,
12,
12,
13,
14,
15,
15,
17,
18,
19,
21,
22
},
aid2 {
2,
9,
10,
13,
14,
12,
17,
15,
18,
16,
16,
19,
21,
20,
22,
20,
23,
23
}
}
}
}
}
},
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 { 337, 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 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 "2021.10.14"
},
value binary '00000371E07A20000000000000000000000000000000000000003060
C0000000000000C15400001E00000000000C2CE198063206C30004008002204200008208002020
000888000E0C880C262284B11B863828E6C01108A80790C0B00E80000100001800000000020000
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 "(1S)-N,N-dimethyl-3-(1-naphthyloxy)-1-phenyl-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 "(1S)-N,N-dimethyl-3-(1-naphthalenyloxy)-1-phenyl-1-propana
mine"
},
{
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 "(1S)-N,N-dimethyl-3-naphthalen-1-ylox
y-1-phenylpropan-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 "(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-am
ine"
},
{
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 "(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenyl-propan-1-a
mine"
},
{
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 "dimethyl-[(1S)-3-(1-naphthoxy)-1-phenyl-propyl]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/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21
-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "USRHYDPUVLEVMC-FQEVSTJZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 51, 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 "305.177964357"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H23NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "305.4"
},
{
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)C(CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3"
},
{
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)[C@@H](CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3"
},
{
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 "305.177964357"
}
},
count {
heavy-atom 23,
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
}
}
}