PC-Compounds ::= {
{
id {
id cid 56951830
},
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
24,
24,
24
},
aid2 {
14,
16,
21,
7,
8,
11,
9,
10,
13,
12,
20,
21,
9,
25,
26,
10,
27,
28,
29,
30,
31,
32,
12,
14,
16,
33,
34,
35,
15,
17,
18,
17,
19,
22,
36,
23,
37,
38,
39,
40,
24,
23,
41,
42,
43,
44,
45
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80901, 10, -4 },
{ 80901, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 3732, 10, -3 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 80829, 10, -4 },
{ 80829, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 95319, 10, -4 },
{ 95319, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 }
},
y {
{ -2, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -10347, 10, -4 },
{ 10347, 10, -4 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -5208, 10, -4 },
{ 5208, 10, -4 },
{ 25, 10, -1 },
{ -251, 10, -4 },
{ -251, 10, -4 },
{ -25826, 10, -4 },
{ -18923, 10, -4 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ -2975, 10, -3 },
{ -2975, 10, -3 },
{ -19631, 10, -4 },
{ -281, 10, -2 },
{ -30369, 10, -4 },
{ -16546, 10, -4 },
{ 16546, 10, -4 },
{ 10369, 10, -4 },
{ 19, 10, -2 },
{ -369, 10, -4 },
{ -8329, 10, -4 },
{ 8329, 10, -4 },
{ 30369, 10, -4 },
{ 281, 10, -2 },
{ 19631, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
17,
18,
19,
22
},
aid2 {
17,
18,
19,
22,
23,
23
}
}
}
}
}
},
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 { 59, 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 "2021.10.14"
},
value ival 5
},
{
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 2
},
{
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 '00000371E07B30000000000000000000000000000000000000003C40
80000000000000810000001E00000000000C0CC198043200830000008802A55250000200002400
000888018800C80860328095319421002086008889C71989808E80000000001000000000000000
200000000000000000'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-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxo-2-naphthy
l]acetamide"
},
{
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-methyl-N-[3-(4-methyl-1-piperazinyl)-1,4-dioxo-2-naphtha
lenyl]acetamide"
},
{
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-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-d
ioxonaphthalen-2-yl]acetamide"
},
{
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-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen
-2-yl]acetamide"
},
{
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-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-bis(oxidanylide
ne)naphthalen-2-yl]ethanamide"
},
{
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-[1,4-diketo-3-(4-methylpiperazino)-2-naphthyl]-N-methyl-
acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H21N3O3/c1-12(22)20(3)15-16(21-10-8-19(2)9-11-
21)18(24)14-7-5-4-6-13(14)17(15)23/h4-7H,8-11H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VIQVDFDJMHSPHO-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 { 12, 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 "327.15829154"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H21N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "327.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N(C)C1=C(C(=O)C2=CC=CC=C2C1=O)N3CCN(CC3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N(C)C1=C(C(=O)C2=CC=CC=C2C1=O)N3CCN(CC3)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 { 609, 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 "327.15829154"
}
},
count {
heavy-atom 24,
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
}
}
}