PC-Compounds ::= {
{
id {
id cid 56642884
},
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,
64,
65,
66,
67,
68
},
element {
na,
o,
o,
o,
n,
n,
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,
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,
h,
h,
h,
h
},
charge {
{
aid 1,
value 1
}
}
},
bonds {
aid1 {
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34
},
aid2 {
8,
9,
10,
8,
12,
13,
9,
11,
15,
10,
18,
28,
12,
14,
35,
36,
37,
16,
18,
38,
20,
39,
40,
17,
41,
42,
21,
43,
44,
19,
45,
46,
47,
48,
22,
23,
49,
24,
25,
26,
27,
50,
51,
52,
53,
54,
55,
29,
56,
30,
57,
31,
58,
32,
59,
60,
61,
62,
33,
63,
33,
64,
34,
65,
34,
66,
67,
68
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 6,
top 14,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 16,
bottom 18,
below 38,
parity clockwise,
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,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 4184, 10, -3 },
{ 48671, 10, -4 },
{ 1403, 10, -3 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 57331, 10, -4 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 65991, 10, -4 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 74651, 10, -4 },
{ 65991, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 83312, 10, -4 },
{ 74651, 10, -4 },
{ 1403, 10, -3 },
{ 83312, 10, -4 },
{ 28059, 10, -4 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 43301, 10, -4 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 61316, 10, -4 },
{ 53346, 10, -4 },
{ 2923, 10, -3 },
{ 25244, 10, -4 },
{ 50791, 10, -4 },
{ 54776, 10, -4 },
{ 4538, 10, -3 },
{ 4621, 10, -3 },
{ 4001, 10, -3 },
{ 3381, 10, -3 },
{ 45571, 10, -4 },
{ 5404, 10, -3 },
{ 51771, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 74651, 10, -4 },
{ 60622, 10, -4 },
{ 3445, 10, -3 },
{ 25981, 10, -4 },
{ 2825, 10, -3 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 88681, 10, -4 },
{ 74651, 10, -4 },
{ 1403, 10, -3 },
{ 88681, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 812, 10, -2 },
{ 912, 10, -2 },
{ 312, 10, -2 },
{ 662, 10, -2 },
{ 762, 10, -2 },
{ 462, 10, -2 },
{ 762, 10, -2 },
{ 812, 10, -2 },
{ 362, 10, -2 },
{ 662, 10, -2 },
{ 612, 10, -2 },
{ 612, 10, -2 },
{ 612, 10, -2 },
{ 812, 10, -2 },
{ 662, 10, -2 },
{ 912, 10, -2 },
{ 512, 10, -2 },
{ 962, 10, -2 },
{ 512, 10, -2 },
{ 612, 10, -2 },
{ 1062, 10, -2 },
{ 912, 10, -2 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 662, 10, -2 },
{ 512, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 612, 10, -2 },
{ 462, 10, -2 },
{ 312, 10, -2 },
{ 512, 10, -2 },
{ 693, 10, -2 },
{ 5645, 10, -3 },
{ 5645, 10, -3 },
{ 581, 10, -2 },
{ 67026, 10, -4 },
{ 60123, 10, -4 },
{ 75374, 10, -4 },
{ 82277, 10, -4 },
{ 7095, 10, -3 },
{ 7095, 10, -3 },
{ 97026, 10, -4 },
{ 90123, 10, -4 },
{ 45374, 10, -4 },
{ 52277, 10, -4 },
{ 993, 10, -2 },
{ 1062, 10, -2 },
{ 1124, 10, -2 },
{ 1062, 10, -2 },
{ 85831, 10, -4 },
{ 881, 10, -2 },
{ 96569, 10, -4 },
{ 493, 10, -2 },
{ 493, 10, -2 },
{ 724, 10, -2 },
{ 481, 10, -2 },
{ 56569, 10, -4 },
{ 543, 10, -2 },
{ 45831, 10, -4 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 643, 10, -2 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 481, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
13,
20,
20,
21,
21,
24,
25,
26,
27,
29,
30,
31,
32
},
aid2 {
6,
5,
24,
25,
26,
27,
29,
30,
31,
32,
33,
33,
34,
34
}
}
}
}
}
},
charge 1,
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 { 566, 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 "2021.05.07"
},
value ival 9
},
{
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 13
},
{
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 '00000371F07BB0200000000000000000000000000000000000003060
00000000000000014000001C000C0000000D28C118043200820000008102204200000200002000
001888000800880860228091119420002080008888071080800E00000000000000000000000000
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 "sodium;N-[(1S)-1-benzyl-2-[[(1S)-1-benzyl-2-[methyl(nitros
o)amino]ethyl]-nitroso-amino]ethyl]-N-isopentyl-nitrous amide"
},
{
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 "sodium;N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)
amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide"
},
{
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 "sodium;N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropy
l]nitrous amide"
},
{
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 "sodium;N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)
amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide"
},
{
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 "sodium;N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)
amino]-3-phenyl-propyl]-nitroso-amino]-3-phenyl-propyl]nitrous amide"
},
{
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 "sodium;N-[(1S)-1-benzyl-2-[[(1S)-1-benzyl-2-[methyl(nitros
o)amino]ethyl]-nitroso-amino]ethyl]-N-isoamyl-nitrous amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H34N6O3.Na/c1-20(2)14-15-29(26-32)24(17-22-12-
8-5-9-13-22)19-30(27-33)23(18-28(3)25-31)16-21-10-6-4-7-11-21;/h4-13,20,23-24H
,14-19H2,1-3H3;/q;+1/t23-,24-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UNHZFETYEMDHIF-UKOKCHKQSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.25900825"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H34N6NaO3+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CCN(C(CC1=CC=CC=C1)CN(C(CC2=CC=CC=C2)CN(C)N=O)N=O)N=O
.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CCN([C@@H](CC1=CC=CC=C1)CN([C@@H](CC2=CC=CC=C2)CN(C)N
=O)N=O)N=O.[Na+]"
},
{
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 { 98, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.25900825"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}