PC-Compounds ::= {
{
id {
id cid 25154720
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
35,
36,
38,
38,
38
},
aid2 {
18,
19,
16,
46,
17,
47,
20,
49,
23,
37,
8,
19,
21,
22,
21,
22,
23,
50,
51,
12,
35,
38,
36,
37,
39,
39,
63,
64,
39,
65,
66,
17,
18,
40,
19,
41,
20,
42,
43,
44,
45,
48,
23,
25,
26,
28,
27,
29,
30,
31,
35,
36,
34,
52,
33,
53,
32,
54,
33,
55,
34,
37,
56,
57,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 2,
top 17,
bottom 18,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 19,
bottom 16,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 16,
bottom 20,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 7,
bottom 17,
below 43,
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
},
conformers {
{
x {
{ 47305, 10, -4 },
{ 28337, 10, -4 },
{ 21614, 10, -4 },
{ 60038, 10, -4 },
{ 60038, 10, -4 },
{ 3135, 10, -3 },
{ 39215, 10, -4 },
{ 47305, 10, -4 },
{ 34215, 10, -4 },
{ 46025, 10, -4 },
{ 60977, 10, -4 },
{ 70976, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 34215, 10, -4 },
{ 31124, 10, -4 },
{ 44215, 10, -4 },
{ 39215, 10, -4 },
{ 50092, 10, -4 },
{ 31124, 10, -4 },
{ 44215, 10, -4 },
{ 50092, 10, -4 },
{ 57331, 10, -4 },
{ 6627, 10, -3 },
{ 57331, 10, -4 },
{ 66155, 10, -4 },
{ 48671, 10, -4 },
{ 75331, 10, -4 },
{ 48671, 10, -4 },
{ 6627, 10, -3 },
{ 4001, 10, -3 },
{ 75331, 10, -4 },
{ 4001, 10, -3 },
{ 57997, 10, -4 },
{ 74176, 10, -4 },
{ 3135, 10, -3 },
{ 55006, 10, -4 },
{ 1403, 10, -3 },
{ 28091, 10, -4 },
{ 30155, 10, -4 },
{ 50338, 10, -4 },
{ 3369, 10, -3 },
{ 4452, 10, -3 },
{ 51801, 10, -4 },
{ 30859, 10, -4 },
{ 17006, 10, -4 },
{ 25228, 10, -4 },
{ 63682, 10, -4 },
{ 49669, 10, -4 },
{ 39859, 10, -4 },
{ 48671, 10, -4 },
{ 80688, 10, -4 },
{ 48671, 10, -4 },
{ 66199, 10, -4 },
{ 80688, 10, -4 },
{ 34641, 10, -4 },
{ 52123, 10, -4 },
{ 80095, 10, -4 },
{ 50033, 10, -4 },
{ 51304, 10, -4 },
{ 5998, 10, -3 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 866, 10, -3 },
{ 19399, 10, -4 }
},
y {
{ 23561, 10, -4 },
{ 596, 10, -3 },
{ 26651, 10, -4 },
{ 7005, 10, -4 },
{ 61872, 10, -4 },
{ 165838, 10, -4 },
{ 39438, 10, -4 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 72052, 10, -4 },
{ 110163, 10, -4 },
{ 110047, 10, -4 },
{ 150838, 10, -4 },
{ 150838, 10, -4 },
{ 165838, 10, -4 },
{ 1405, 10, -3 },
{ 23561, 10, -4 },
{ 1405, 10, -3 },
{ 29438, 10, -4 },
{ 596, 10, -3 },
{ 45316, 10, -4 },
{ 54827, 10, -4 },
{ 62917, 10, -4 },
{ 140838, 10, -4 },
{ 135491, 10, -4 },
{ 150838, 10, -4 },
{ 125492, 10, -4 },
{ 135838, 10, -4 },
{ 14063, 10, -3 },
{ 155838, 10, -4 },
{ 156185, 10, -4 },
{ 150838, 10, -4 },
{ 151046, 10, -4 },
{ 140838, 10, -4 },
{ 119708, 10, -4 },
{ 119521, 10, -4 },
{ 155838, 10, -4 },
{ 102141, 10, -4 },
{ 155838, 10, -4 },
{ 1502, 10, -3 },
{ 29684, 10, -4 },
{ 1502, 10, -3 },
{ 32253, 10, -4 },
{ 3242, 10, -4 },
{ 0, 10, 0 },
{ 296, 10, -4 },
{ 22502, 10, -4 },
{ 434, 10, -2 },
{ 1989, 10, -4 },
{ 77068, 10, -4 },
{ 727, 10, -2 },
{ 129638, 10, -4 },
{ 137509, 10, -4 },
{ 162038, 10, -4 },
{ 162384, 10, -4 },
{ 154167, 10, -4 },
{ 137738, 10, -4 },
{ 121692, 10, -4 },
{ 121369, 10, -4 },
{ 105843, 10, -4 },
{ 97168, 10, -4 },
{ 98439, 10, -4 },
{ 153938, 10, -4 },
{ 144638, 10, -4 },
{ 168938, 10, -4 },
{ 168938, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
9,
11,
11,
12,
16,
17,
18,
19,
24,
24,
24,
25,
26,
26,
27,
27,
28,
29,
30,
31,
32
},
aid2 {
8,
21,
22,
21,
22,
12,
35,
36,
2,
3,
20,
7,
25,
26,
28,
29,
30,
31,
35,
36,
34,
33,
32,
33,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 752, 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 6
},
{
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 '00000371E07BF800000000000000000000000000000162C480003060
00000000000000C1F400001E00180800000C14E19B063F90D6481600AA023377740092840B3780
A01DD821A844D88B78B2C0DD719EE5086F88025BC987F8B8C28EC0000200001000008000040000
200000000000000000'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-(diaminomethylene)-5-(1-methylpyrazol-4-yl)naphthalene-2
-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2
-yl]-1,2,4-triazole-3-carboxamide"
},
{
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-(diaminomethylidene)-5-(1-methyl-4-pyrazolyl)-2-naphthal
enecarboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,
2,4-triazole-3-carboxamide"
},
{
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-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naph
thalene-2-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydro
xy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
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-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene
-2-carboxamide;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,
2,4-triazole-3-carboxamide"
},
{
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-[bis(azanyl)methylidene]-5-(1-methylpyrazol-4-yl)naphtha
lene-2-carboxamide;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-
2-yl]-1,2,4-triazole-3-carboxamide"
},
{
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-(diaminomethylene)-5-(1-methylpyrazol-4-yl)-2-naphthamid
e;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazo
le-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H15N5O.C8H12N4O5/c1-21-9-12(8-19-21)13-4-2-3-1
0-7-11(5-6-14(10)13)15(22)20-16(17)18;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13
)17-8/h2-9H,1H3,(H4,17,18,20,22);2-5,8,13-15H,1H2,(H2,9,16)/t;3-,4-,5-,8-/m.1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ALINNRYVFIYEGU-AFSAJRODSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "537.20842962"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27N9O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "537.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C=C(C=N1)C2=CC=CC3=C2C=CC(=C3)C(=O)N=C(N)N.C1=NC(=NN1C2
C(C(C(O2)CO)O)O)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C=C(C=N1)C2=CC=CC3=C2C=CC(=C3)C(=O)N=C(N)N.C1=NC(=NN1[C
@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N"
},
{
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 { 243, 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 "537.20842962"
}
},
count {
heavy-atom 39,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}