PC-Compounds ::= {
{
id {
id cid 51880873
},
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 {
cl,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
14,
14,
15,
16,
16,
16,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26
},
aid2 {
27,
14,
20,
17,
20,
13,
11,
13,
31,
7,
8,
10,
21,
9,
21,
13,
16,
28,
12,
29,
30,
15,
18,
15,
17,
32,
33,
34,
35,
19,
19,
36,
37,
38,
39,
22,
23,
24,
25,
40,
26,
41,
27,
42,
27,
43
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 16,
bottom 13,
below 28,
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 {
{ 2, 10, 0 },
{ 145692, 10, -4 },
{ 145692, 10, -4 },
{ 92928, 10, -4 },
{ 101588, 10, -4 },
{ 75608, 10, -4 },
{ 66472, 10, -4 },
{ 74562, 10, -4 },
{ 64781, 10, -4 },
{ 84268, 10, -4 },
{ 110249, 10, -4 },
{ 118909, 10, -4 },
{ 92928, 10, -4 },
{ 136229, 10, -4 },
{ 127569, 10, -4 },
{ 84268, 10, -4 },
{ 136229, 10, -4 },
{ 118909, 10, -4 },
{ 127569, 10, -4 },
{ 151528, 10, -4 },
{ 59781, 10, -4 },
{ 49836, 10, -4 },
{ 45768, 10, -4 },
{ 43958, 10, -4 },
{ 35823, 10, -4 },
{ 34013, 10, -4 },
{ 29945, 10, -4 },
{ 78898, 10, -4 },
{ 114234, 10, -4 },
{ 106263, 10, -4 },
{ 101588, 10, -4 },
{ 127569, 10, -4 },
{ 78068, 10, -4 },
{ 84268, 10, -4 },
{ 90468, 10, -4 },
{ 11354, 10, -3 },
{ 127569, 10, -4 },
{ 156136, 10, -4 },
{ 156136, 10, -4 },
{ 49413, 10, -4 },
{ 4648, 10, -3 },
{ 33301, 10, -4 },
{ 30368, 10, -4 }
},
y {
{ 3171, 10, -4 },
{ 2035, 10, -4 },
{ -1406, 10, -3 },
{ 13988, 10, -4 },
{ -1012, 10, -4 },
{ 3988, 10, -4 },
{ -8, 10, -3 },
{ 13933, 10, -4 },
{ 16012, 10, -4 },
{ -1012, 10, -4 },
{ 3988, 10, -4 },
{ -1012, 10, -4 },
{ 3988, 10, -4 },
{ -1012, 10, -4 },
{ 3988, 10, -4 },
{ -11012, 10, -4 },
{ -11012, 10, -4 },
{ -11012, 10, -4 },
{ -16012, 10, -4 },
{ -6012, 10, -4 },
{ 7352, 10, -4 },
{ 6307, 10, -4 },
{ -2829, 10, -4 },
{ 14397, 10, -4 },
{ -3874, 10, -4 },
{ 13352, 10, -4 },
{ 4216, 10, -4 },
{ -4112, 10, -4 },
{ 8737, 10, -4 },
{ 8737, 10, -4 },
{ -7212, 10, -4 },
{ 10188, 10, -4 },
{ -11012, 10, -4 },
{ -17212, 10, -4 },
{ -11012, 10, -4 },
{ -14112, 10, -4 },
{ -22212, 10, -4 },
{ -10159, 10, -4 },
{ -1865, 10, -4 },
{ -7845, 10, -4 },
{ 20061, 10, -4 },
{ -9538, 10, -4 },
{ 18367, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
9,
10,
12,
12,
14,
14,
17,
18,
22,
22,
23,
24,
25,
26
},
aid2 {
7,
8,
21,
9,
21,
16,
15,
18,
15,
17,
19,
19,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 519, 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 1
},
{
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 5
},
{
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 '00000371E07BB0000400000000000000000000000001624000003060
0000000000004801D000001E02180000000C2EC19B27331E86C00400AA022372300092080220A5
001C88A1AE8E981D66A285B31BB4302A64DE118EA807B0D0120E24000100000040004800020000
008000000000000000'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 "(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)t
etrazol-2-yl]propanamide"
},
{
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 "(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)-
2-tetrazolyl]propanamide"
},
{
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 "(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-
chlorophenyl)tetrazol-2-yl]propanamide"
},
{
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 "(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)t
etrazol-2-yl]propanamide"
},
{
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 "(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-chlorophenyl)-
1,2,3,4-tetrazol-2-yl]propanamide"
},
{
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 "(2S)-2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-piperonyl-propi
onamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H16ClN5O3/c1-11(24-22-17(21-23-24)13-3-5-14(19
)6-4-13)18(25)20-9-12-2-7-15-16(8-12)27-10-26-15/h2-8,11H,9-10H2,1H3,(H,20,25)
/t11-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GMCSYTDBNOASQJ-NSHDSACASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.0941671"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H16ClN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)NCC1=CC2=C(C=C1)OCO2)N3N=C(N=N3)C4=CC=C(C=C4)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C(=O)NCC1=CC2=C(C=C1)OCO2)N3N=C(N=N3)C4=CC=C(C=C4)
Cl"
},
{
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 { 912, 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 "385.0941671"
}
},
count {
heavy-atom 27,
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
}
}
}