PC-Compounds ::= {
{
id {
id cid 43072965
},
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
},
element {
o,
o,
o,
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
},
charge {
{
aid 3,
value -1
},
{
aid 6,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23
},
aid2 {
10,
13,
16,
6,
6,
15,
16,
17,
24,
8,
9,
10,
25,
9,
11,
26,
27,
28,
12,
29,
30,
31,
14,
32,
14,
15,
33,
34,
35,
18,
36,
37,
38,
19,
39,
40,
20,
21,
22,
41,
23,
42,
24,
43,
24,
44
},
order {
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 10,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 9,
bottom 11,
below 26,
parity any,
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
},
conformers {
{
x {
{ 54071, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 56859, 10, -4 },
{ 57904, 10, -4 },
{ 65994, 10, -4 },
{ 50981, 10, -4 },
{ 53836, 10, -4 },
{ 40981, 10, -4 },
{ 45981, 10, -4 },
{ 37891, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 6076, 10, -3 },
{ 62722, 10, -4 },
{ 69461, 10, -4 },
{ 70454, 10, -4 },
{ 595, 10, -2 },
{ 51315, 10, -4 },
{ 48173, 10, -4 },
{ 37336, 10, -4 },
{ 31994, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 }
},
y {
{ 22098, 10, -4 },
{ -1378, 10, -3 },
{ -5878, 10, -3 },
{ -5878, 10, -3 },
{ 122, 10, -3 },
{ -5378, 10, -3 },
{ 39699, 10, -4 },
{ 49644, 10, -4 },
{ 43766, 10, -4 },
{ 31609, 10, -4 },
{ 5878, 10, -3 },
{ 31609, 10, -4 },
{ 1622, 10, -3 },
{ 22098, 10, -4 },
{ 622, 10, -3 },
{ -878, 10, -3 },
{ 622, 10, -3 },
{ -1378, 10, -3 },
{ -2378, 10, -3 },
{ -2878, 10, -3 },
{ -2878, 10, -3 },
{ -3878, 10, -3 },
{ -3878, 10, -3 },
{ -4378, 10, -3 },
{ 34881, 10, -4 },
{ 53546, 10, -4 },
{ 38626, 10, -4 },
{ 48073, 10, -4 },
{ 61301, 10, -4 },
{ 64444, 10, -4 },
{ 56258, 10, -4 },
{ 36625, 10, -4 },
{ 20182, 10, -4 },
{ 394, 10, -4 },
{ 7297, 10, -4 },
{ 1159, 10, -3 },
{ 932, 10, -3 },
{ 851, 10, -4 },
{ -7954, 10, -4 },
{ -14856, 10, -4 },
{ -2568, 10, -3 },
{ -2568, 10, -3 },
{ -4188, 10, -3 },
{ -4188, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
8,
10,
12,
13,
19,
19,
20,
21,
22,
23
},
aid2 {
10,
13,
10,
11,
12,
14,
14,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 47, 10, 1 }
},
{
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 4
},
{
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 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 '00000371E07B38000000000000000000000018000001200000003000
0000000000000001C000001E00040000000D0CC1980432C4831044408902A55253008208002422
002888018E6CCA0E263284B5BB873928E4C61198E98798D9F28E08000000000000001000000000
000000000000000000'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-methyl-N-[[5-(2-methylcyclopropyl)-2-furyl]methyl]-2-(4-
nitrophenyl)acetamide"
},
{
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-methyl-N-[[5-(2-methylcyclopropyl)-2-furanyl]methyl]-2-(
4-nitrophenyl)acetamide"
},
{
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-methyl-N-[[5-(2-methylcyclopropyl)furan-2-
yl]methyl]-2-(4-nitrophenyl)acetamide"
},
{
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-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(
4-nitrophenyl)acetamide"
},
{
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-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(
4-nitrophenyl)ethanamide"
},
{
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 "N-methyl-N-[[5-(2-methylcyclopropyl)-2-furyl]methyl]-2-(4-
nitrophenyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H20N2O4/c1-12-9-16(12)17-8-7-15(24-17)11-19(2)
18(21)10-13-3-5-14(6-4-13)20(22)23/h3-8,12,16H,9-11H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CROVFXHGWAOFRB-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 { 28, 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 "328.14230712"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H20N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "328.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC1C2=CC=C(O2)CN(C)C(=O)CC3=CC=C(C=C3)[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC1C2=CC=C(O2)CN(C)C(=O)CC3=CC=C(C=C3)[N+](=O)[O-]"
},
{
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 { 793, 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 "328.14230712"
}
},
count {
heavy-atom 24,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}