PC-Compounds ::= {
{
id {
id cid 16190293
},
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,
49
},
element {
cl,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
13,
13,
14,
14,
15,
16,
16,
16,
16,
18,
18,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
21,
7,
12,
15,
26,
19,
27,
8,
9,
11,
12,
17,
17,
10,
28,
29,
12,
30,
31,
13,
14,
32,
33,
34,
15,
35,
18,
36,
19,
17,
20,
37,
38,
19,
39,
21,
22,
23,
24,
40,
25,
41,
25,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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,
49
},
conformers {
{
x {
{ 62949, 10, -4 },
{ 63871, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 80052, 10, -4 },
{ 66962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 82839, 10, -4 },
{ 76962, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 78772, 10, -4 },
{ 68827, 10, -4 },
{ 8465, 10, -3 },
{ 64759, 10, -4 },
{ 80582, 10, -4 },
{ 70637, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 51541, 10, -4 },
{ 49272, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 87979, 10, -4 },
{ 87146, 10, -4 },
{ 31951, 10, -4 },
{ 90816, 10, -4 },
{ 58593, 10, -4 },
{ 84227, 10, -4 },
{ 68116, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -30127, 10, -4 },
{ -10435, 10, -4 },
{ 50442, 10, -4 },
{ 40442, 10, -4 },
{ 10442, 10, -4 },
{ -10435, 10, -4 },
{ -19946, 10, -4 },
{ 20442, 10, -4 },
{ 5442, 10, -4 },
{ 25442, 10, -4 },
{ 5442, 10, -4 },
{ -4558, 10, -4 },
{ 35442, 10, -4 },
{ 20442, 10, -4 },
{ 40442, 10, -4 },
{ -28036, 10, -4 },
{ -19946, 10, -4 },
{ 25442, 10, -4 },
{ 35442, 10, -4 },
{ -37172, 10, -4 },
{ -38217, 10, -4 },
{ -45262, 10, -4 },
{ -47352, 10, -4 },
{ -54397, 10, -4 },
{ -55442, 10, -4 },
{ 55442, 10, -4 },
{ 35442, 10, -4 },
{ 19366, 10, -4 },
{ 26269, 10, -4 },
{ 4366, 10, -4 },
{ 11269, 10, -4 },
{ 10812, 10, -4 },
{ 2342, 10, -4 },
{ 73, 10, -4 },
{ 38542, 10, -4 },
{ 14242, 10, -4 },
{ -31503, 10, -4 },
{ -23576, 10, -4 },
{ 22342, 10, -4 },
{ -44614, 10, -4 },
{ -48, 10, -1 },
{ -59413, 10, -4 },
{ -61106, 10, -4 },
{ 50073, 10, -4 },
{ 58543, 10, -4 },
{ 60812, 10, -4 },
{ 40812, 10, -4 },
{ 32342, 10, -4 },
{ 30073, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
6,
7,
10,
10,
13,
14,
15,
18,
20,
20,
21,
22,
23,
24
},
aid2 {
7,
12,
12,
17,
17,
13,
14,
15,
18,
19,
19,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 445, 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 6
},
{
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 0
},
{
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 8
},
{
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 '00000371E07B30000400000000000000000000000001600000003060
0000000000000001D000001E02040000000C06C19B26331687181400A902237236008288092025
A0298800BE8E888F6E2285BB3B94302A64C5139AA807B0D0920E20000100000140004000020000
028000000000000000'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 "N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl
]-1-(3,4-dimethoxyphenyl)-N-methyl-methanamine"
},
{
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 "N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl
]-1-(3,4-dimethoxyphenyl)-N-methylmethanamine"
},
{
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 "N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl
]methyl]-1-(3,4-dimethoxyphenyl)-N-methylmethanamine"
},
{
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 "N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl
]-1-(3,4-dimethoxyphenyl)-N-methylmethanamine"
},
{
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 "N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl
]-1-(3,4-dimethoxyphenyl)-N-methyl-methanamine"
},
{
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 "[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-ver
atryl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H22ClN3O3/c1-24(12-14-8-9-17(25-2)18(10-14)26-
3)13-20-22-19(23-27-20)11-15-6-4-5-7-16(15)21/h4-10H,11-13H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LHNMOZFDIZCUOY-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.1349693"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22ClN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "387.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC1=CC(=C(C=C1)OC)OC)CC2=NC(=NO2)CC3=CC=CC=C3Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CC1=CC(=C(C=C1)OC)OC)CC2=NC(=NO2)CC3=CC=CC=C3Cl"
},
{
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 { 606, 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 "387.1349693"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}