PC-Compounds ::= {
{
id {
id cid 44129620
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21
},
aid2 {
8,
9,
4,
7,
29,
12,
15,
38,
5,
8,
22,
6,
23,
24,
7,
25,
26,
27,
28,
30,
31,
10,
11,
13,
32,
14,
33,
13,
14,
34,
35,
16,
36,
37,
17,
18,
19,
39,
20,
40,
21,
41,
21,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 2,
top 8,
bottom 5,
below 22,
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
},
conformers {
{
x {
{ 3675, 10, -3 },
{ 3618, 10, -3 },
{ 3675, 10, -3 },
{ 2809, 10, -3 },
{ 2, 10, 0 },
{ 2309, 10, -3 },
{ 3309, 10, -3 },
{ 2809, 10, -3 },
{ 3675, 10, -3 },
{ 2809, 10, -3 },
{ 45411, 10, -4 },
{ 3675, 10, -3 },
{ 2809, 10, -3 },
{ 45411, 10, -4 },
{ 45411, 10, -4 },
{ 45411, 10, -4 },
{ 54071, 10, -4 },
{ 3675, 10, -3 },
{ 54071, 10, -4 },
{ 3675, 10, -3 },
{ 45411, 10, -4 },
{ 33614, 10, -4 },
{ 169, 10, -2 },
{ 14336, 10, -4 },
{ 17026, 10, -4 },
{ 23738, 10, -4 },
{ 32442, 10, -4 },
{ 39155, 10, -4 },
{ 42077, 10, -4 },
{ 2597, 10, -3 },
{ 21984, 10, -4 },
{ 22721, 10, -4 },
{ 5078, 10, -3 },
{ 22721, 10, -4 },
{ 5078, 10, -3 },
{ 47531, 10, -4 },
{ 51516, 10, -4 },
{ 31381, 10, -4 },
{ 5944, 10, -3 },
{ 31381, 10, -4 },
{ 5944, 10, -3 },
{ 31381, 10, -4 },
{ 45411, 10, -4 }
},
y {
{ -22306, 10, -4 },
{ -43184, 10, -4 },
{ 17694, 10, -4 },
{ -37306, 10, -4 },
{ -43184, 10, -4 },
{ -52694, 10, -4 },
{ -52694, 10, -4 },
{ -27306, 10, -4 },
{ -12306, 10, -4 },
{ -7306, 10, -4 },
{ -7306, 10, -4 },
{ 7694, 10, -4 },
{ 2694, 10, -4 },
{ 2694, 10, -4 },
{ 22694, 10, -4 },
{ 32694, 10, -4 },
{ 37694, 10, -4 },
{ 37694, 10, -4 },
{ 47694, 10, -4 },
{ 47694, 10, -4 },
{ 52694, 10, -4 },
{ -34491, 10, -4 },
{ -37814, 10, -4 },
{ -45705, 10, -4 },
{ -53983, 10, -4 },
{ -5886, 10, -3 },
{ -5886, 10, -3 },
{ -53983, 10, -4 },
{ -41268, 10, -4 },
{ -2148, 10, -3 },
{ -28382, 10, -4 },
{ -10406, 10, -4 },
{ -10406, 10, -4 },
{ 5794, 10, -4 },
{ 5794, 10, -4 },
{ 16868, 10, -4 },
{ 23771, 10, -4 },
{ 20794, 10, -4 },
{ 34594, 10, -4 },
{ 34594, 10, -4 },
{ 50794, 10, -4 },
{ 50794, 10, -4 },
{ 58894, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
9,
9,
10,
11,
12,
12,
16,
16,
17,
18,
19,
20
},
aid2 {
8,
10,
11,
13,
14,
13,
14,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 283, 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 3
},
{
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 2
},
{
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 '00000371E07B20000000000000000000000000000001600000003060
00000000000000014000001E00100000000C2CE1980630C682C004008002244240008208002122
000888800E6C880E2622C4B19B873828E4D011D8E807B0D0000E00400000000000000080000000
000000000000000000'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 "N-benzyl-4-[[(2R)-pyrrolidin-2-yl]methoxy]aniline"
},
{
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 "N-(phenylmethyl)-4-[[(2R)-2-pyrrolidinyl]methoxy]aniline"
},
{
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 "N-benzyl-4-[[(2R)-pyrrolidin-2-yl]methoxy]an
iline"
},
{
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 "N-benzyl-4-[[(2R)-pyrrolidin-2-yl]methoxy]aniline"
},
{
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 "N-(phenylmethyl)-4-[[(2R)-pyrrolidin-2-yl]methoxy]aniline"
},
{
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 "benzyl-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]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/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-1
6)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HITMFLNAOQIZSN-QGZVFWFLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "282.173213330"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H22N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "282.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC(NC1)COC2=CC=C(C=C2)NCC3=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 "C1C[C@@H](NC1)COC2=CC=C(C=C2)NCC3=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 { 333, 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 "282.173213330"
}
},
count {
heavy-atom 21,
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
}
}
}