PC-Compounds ::= {
{
id {
id cid 8393
},
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
},
element {
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
12,
14,
14,
14,
15,
15,
15
},
aid2 {
7,
13,
13,
4,
6,
7,
10,
13,
14,
15,
8,
9,
16,
11,
17,
18,
19,
20,
21,
22,
11,
12,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 44374, 10, -4 },
{ 39021, 10, -4 },
{ 61974, 10, -4 },
{ 70064, 10, -4 },
{ 27431, 10, -4 },
{ 61974, 10, -4 },
{ 53884, 10, -4 },
{ 70634, 10, -4 },
{ 53314, 10, -4 },
{ 66974, 10, -4 },
{ 56974, 10, -4 },
{ 72852, 10, -4 },
{ 36942, 10, -4 },
{ 2, 10, 0 },
{ 25352, 10, -4 },
{ 61974, 10, -4 },
{ 67534, 10, -4 },
{ 76004, 10, -4 },
{ 73734, 10, -4 },
{ 50214, 10, -4 },
{ 47945, 10, -4 },
{ 56414, 10, -4 },
{ 5333, 10, -3 },
{ 77868, 10, -4 },
{ 76496, 10, -4 },
{ 67836, 10, -4 },
{ 24149, 10, -4 },
{ 15392, 10, -4 },
{ 15851, 10, -4 },
{ 19288, 10, -4 },
{ 24063, 10, -4 },
{ 31417, 10, -4 }
},
y {
{ -1452, 10, -4 },
{ 15021, 10, -4 },
{ -4239, 10, -4 },
{ 1639, 10, -4 },
{ 215, 10, -3 },
{ -14239, 10, -4 },
{ 1639, 10, -4 },
{ -19239, 10, -4 },
{ -19239, 10, -4 },
{ 11149, 10, -4 },
{ 11149, 10, -4 },
{ 19239, 10, -4 },
{ 524, 10, -3 },
{ 8841, 10, -4 },
{ -7632, 10, -4 },
{ -20439, 10, -4 },
{ -24609, 10, -4 },
{ -22339, 10, -4 },
{ -1387, 10, -3 },
{ -1387, 10, -3 },
{ -22339, 10, -4 },
{ -24609, 10, -4 },
{ 16165, 10, -4 },
{ 15595, 10, -4 },
{ 24255, 10, -4 },
{ 22884, 10, -4 },
{ 13448, 10, -4 },
{ 12989, 10, -4 },
{ 4233, 10, -4 },
{ -6343, 10, -4 },
{ -13696, 10, -4 },
{ -8921, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
7,
10
},
aid2 {
4,
7,
10,
11,
11
}
}
}
}
}
},
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 { 231, 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 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 '00000371E07330000000000000000000000000000001600000000000
00000000000000018000001E00080000000828C19604328C93080400AA0124625C00900C0021A2
001058203E6C1804260044E1CA0C9628460A18C060000000000000000000000000000000000000
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 "(2-isopropyl-5-methyl-pyrazol-3-yl) N,N-dimethylcarbamate"
},
{
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,N-dimethylcarbamic acid
(5-methyl-2-propan-2-yl-3-pyrazolyl) ester"
},
{
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 "(5-methyl-2-propan-2-ylpyrazol-3-yl)
N,N-dimethylcarbamate"
},
{
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 "(5-methyl-2-propan-2-ylpyrazol-3-yl) N,N-dimethylcarbamate"
},
{
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 "(5-methyl-2-propan-2-yl-pyrazol-3-yl) N,N-dimethylcarbamate"
},
{
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 "N,N-dimethylcarbamic acid
(2-isopropyl-5-methyl-pyrazol-3-yl) ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H17N3O2/c1-7(2)13-9(6-8(3)11-13)15-10(14)12(4)
5/h6-7H,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RNNBHZYEKNHLKT-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 14, 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 "211.132076794"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H17N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "211.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NN(C(=C1)OC(=O)N(C)C)C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NN(C(=C1)OC(=O)N(C)C)C(C)C"
},
{
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 { 474, 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 "211.132076794"
}
},
count {
heavy-atom 15,
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
}
}
}