PC-Compounds ::= {
{
id {
id cid 11362835
},
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
element {
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
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,
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,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33
},
aid2 {
14,
21,
24,
8,
9,
12,
10,
11,
13,
14,
16,
20,
17,
30,
31,
10,
34,
35,
11,
36,
37,
38,
39,
40,
41,
14,
42,
43,
15,
44,
45,
18,
19,
17,
21,
24,
25,
46,
26,
47,
48,
49,
50,
22,
23,
28,
24,
29,
27,
51,
27,
52,
53,
32,
54,
33,
55,
56,
57,
58,
59,
60,
61,
33,
62,
63
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 89561, 10, -4 },
{ 89561, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 49081, 10, -4 },
{ 40611, 10, -4 },
{ 42881, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 8949, 10, -3 },
{ 8949, 10, -3 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 103979, 10, -4 },
{ 103979, 10, -4 }
},
y {
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 525, 10, -2 },
{ -25, 10, -2 },
{ -225, 10, -2 },
{ 225, 10, -2 },
{ 425, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 75, 10, -2 },
{ -325, 10, -2 },
{ 125, 10, -2 },
{ -375, 10, -2 },
{ 275, 10, -2 },
{ 375, 10, -2 },
{ -475, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ 275, 10, -2 },
{ 375, 10, -2 },
{ 425, 10, -2 },
{ -525, 10, -2 },
{ -375, 10, -2 },
{ -475, 10, -2 },
{ 22153, 10, -4 },
{ 42847, 10, -4 },
{ 525, 10, -2 },
{ 375, 10, -2 },
{ 27292, 10, -4 },
{ 37708, 10, -4 },
{ -8577, 10, -4 },
{ -1674, 10, -4 },
{ -1674, 10, -4 },
{ -8577, 10, -4 },
{ -23326, 10, -4 },
{ -16423, 10, -4 },
{ -16423, 10, -4 },
{ -23326, 10, -4 },
{ 13326, 10, -4 },
{ 6423, 10, -4 },
{ -38326, 10, -4 },
{ -31423, 10, -4 },
{ -506, 10, -2 },
{ -263, 10, -2 },
{ 32869, 10, -4 },
{ 306, 10, -2 },
{ 22131, 10, -4 },
{ -587, 10, -2 },
{ -344, 10, -2 },
{ -506, 10, -2 },
{ 15954, 10, -4 },
{ 49046, 10, -4 },
{ 525, 10, -2 },
{ 587, 10, -2 },
{ 525, 10, -2 },
{ 42869, 10, -4 },
{ 344, 10, -2 },
{ 32131, 10, -4 },
{ 24171, 10, -4 },
{ 40829, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
18,
19,
22,
22,
23,
25,
26,
28,
29,
32
},
aid2 {
18,
19,
25,
26,
23,
28,
29,
27,
27,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 778, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB0000000000000000000000000000000000000003C60
81000000000000814000001E00000000000C0CC198043200830000008802A55250008200002400
000888018804C80860328095319421086086008889C71989808E80000000001000000000000000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(4-benzylpiperazin-1-yl)-N-[3-(dimethylamino)-1,4-dioxo-
2-naphthyl]-N-methyl-acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(dimethylamino)-1,4-dioxo-2-naphthalenyl]-N-methyl-2-
[4-(phenylmethyl)-1-piperazinyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(4-benzylpiperazin-1-yl)-N-[3-(dimethylamino)-1,4
-dioxonaphthalen-2-yl]-N-methylacetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(4-benzylpiperazin-1-yl)-N-[3-(dimethylamino)-1,4-dioxon
aphthalen-2-yl]-N-methylacetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(dimethylamino)-1,4-bis(oxidanylidene)naphthalen-2-yl
]-N-methyl-2-[4-(phenylmethyl)piperazin-1-yl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(4-benzylpiperazino)-N-[3-(dimethylamino)-1,4-diketo-2-n
aphthyl]-N-methyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C26H30N4O3/c1-27(2)23-24(26(33)21-12-8-7-11-20(21
)25(23)32)28(3)22(31)18-30-15-13-29(14-16-30)17-19-9-5-4-6-10-19/h4-12H,13-18H
2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LZTDQKSPDRUZAS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 27, 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 "446.23179083"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H30N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "446.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1=C(C(=O)C2=CC=CC=C2C1=O)N(C)C(=O)CN3CCN(CC3)CC4=CC=
CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1=C(C(=O)C2=CC=CC=C2C1=O)N(C)C(=O)CN3CCN(CC3)CC4=CC=
CC=C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 642, 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 "446.23179083"
}
},
count {
heavy-atom 33,
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
}
}
}