PC-Compounds ::= {
{
id {
id cid 42628412
},
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
},
element {
o,
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,
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 7,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
19,
19,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26
},
aid2 {
12,
20,
7,
7,
8,
11,
12,
18,
20,
39,
24,
9,
10,
27,
10,
28,
29,
30,
31,
32,
33,
34,
13,
14,
15,
16,
35,
17,
36,
18,
37,
18,
38,
20,
21,
40,
41,
22,
23,
24,
42,
25,
43,
26,
26,
44,
45
},
order {
double,
double,
single,
double,
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,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 85622, 10, -4 },
{ 75622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 8661, 10, -3 },
{ 91448, 10, -4 },
{ 86698, 10, -4 },
{ 74545, 10, -4 },
{ 69796, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 77331, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 31951, 10, -4 }
},
y {
{ 3067, 10, -3 },
{ -1433, 10, -3 },
{ -3433, 10, -3 },
{ -1933, 10, -3 },
{ 3067, 10, -3 },
{ -1433, 10, -3 },
{ -2933, 10, -3 },
{ 4067, 10, -3 },
{ 4933, 10, -3 },
{ 4933, 10, -3 },
{ 2567, 10, -3 },
{ 2567, 10, -3 },
{ 1567, 10, -3 },
{ 1067, 10, -3 },
{ 1067, 10, -3 },
{ 67, 10, -3 },
{ 67, 10, -3 },
{ -433, 10, -3 },
{ -2933, 10, -3 },
{ -1933, 10, -3 },
{ -3433, 10, -3 },
{ -2933, 10, -3 },
{ -4433, 10, -3 },
{ -3433, 10, -3 },
{ -4933, 10, -3 },
{ -4433, 10, -3 },
{ 39065, 10, -4 },
{ 4721, 10, -3 },
{ 55436, 10, -4 },
{ 55436, 10, -4 },
{ 4721, 10, -3 },
{ 203, 10, -2 },
{ 2257, 10, -3 },
{ 31039, 10, -4 },
{ 1377, 10, -3 },
{ 1377, 10, -3 },
{ -243, 10, -3 },
{ -243, 10, -3 },
{ -1743, 10, -3 },
{ -35156, 10, -4 },
{ -28253, 10, -4 },
{ -2313, 10, -3 },
{ -4743, 10, -3 },
{ -5553, 10, -3 },
{ -4743, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
15,
16,
17,
21,
21,
22,
23,
24,
25
},
aid2 {
14,
15,
16,
17,
18,
18,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 535, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B38000000000000000000000018000000000000003060
00000000000000014000001E00140000000C28C1980432C083D040008902255253008200002502
002888010864CA082032C09591842108609600C8C9871889809E08000040000000001000008000
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-cyclopropyl-N-methyl-4-[[2-(3-nitrophenyl)acetyl]amino]b
enzamide"
},
{
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-cyclopropyl-N-methyl-4-[[2-(3-nitrophenyl)-1-oxoethyl]am
ino]benzamide"
},
{
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-cyclopropyl-N-methyl-4-[[2-(3-nitrophenyl)
acetyl]amino]benzamide"
},
{
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-cyclopropyl-N-methyl-4-[[2-(3-nitrophenyl)acetyl]amino]b
enzamide"
},
{
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-cyclopropyl-N-methyl-4-[2-(3-nitrophenyl)ethanoylamino]b
enzamide"
},
{
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-cyclopropyl-N-methyl-4-[[2-(3-nitrophenyl)acetyl]amino]b
enzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H19N3O4/c1-21(16-9-10-16)19(24)14-5-7-15(8-6-1
4)20-18(23)12-13-3-2-4-17(11-13)22(25)26/h2-8,11,16H,9-10,12H2,1H3,(H,20,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RQGFHTHJOGISAG-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 { 25, 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 "353.13755610"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H19N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "353.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1CC1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC(=CC=C3)[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1CC1)C(=O)C2=CC=C(C=C2)NC(=O)CC3=CC(=CC=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 "2021.10.14"
},
value fval { 952, 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 "353.13755610"
}
},
count {
heavy-atom 26,
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
}
}
}