PC-Compounds ::= {
{
id {
id cid 6892904
},
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
},
element {
s,
o,
o,
o,
o,
o,
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,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
5,
6,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
23,
23,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
33,
35,
35,
36,
36,
37
},
aid2 {
3,
4,
7,
12,
16,
28,
24,
53,
32,
34,
47,
9,
32,
52,
33,
34,
35,
34,
36,
17,
18,
16,
19,
20,
15,
22,
25,
23,
26,
27,
19,
38,
20,
39,
40,
41,
22,
24,
32,
42,
24,
43,
30,
44,
31,
45,
29,
46,
29,
33,
48,
31,
49,
50,
51,
37,
54,
37,
55,
56
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop -1,
lbottom 8,
right 33,
rtop 28,
rbottom 51,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 51646, 10, -4 },
{ 98118, 10, -4 },
{ 50601, 10, -4 },
{ 52691, 10, -4 },
{ 124574, 10, -4 },
{ 115914, 10, -4 },
{ 41701, 10, -4 },
{ 124574, 10, -4 },
{ 115914, 10, -4 },
{ 3989, 10, -3 },
{ 25878, 10, -4 },
{ 61591, 10, -4 },
{ 81482, 10, -4 },
{ 150555, 10, -4 },
{ 150555, 10, -4 },
{ 91427, 10, -4 },
{ 65659, 10, -4 },
{ 67469, 10, -4 },
{ 75604, 10, -4 },
{ 77414, 10, -4 },
{ 133235, 10, -4 },
{ 141895, 10, -4 },
{ 141895, 10, -4 },
{ 133235, 10, -4 },
{ 159494, 10, -4 },
{ 159494, 10, -4 },
{ 96427, 10, -4 },
{ 107254, 10, -4 },
{ 106208, 10, -4 },
{ 168555, 10, -4 },
{ 168555, 10, -4 },
{ 124574, 10, -4 },
{ 115914, 10, -4 },
{ 35823, 10, -4 },
{ 34013, 10, -4 },
{ 2, 10, 0 },
{ 24067, 10, -4 },
{ 62014, 10, -4 },
{ 64947, 10, -4 },
{ 78126, 10, -4 },
{ 81059, 10, -4 },
{ 141895, 10, -4 },
{ 141895, 10, -4 },
{ 159423, 10, -4 },
{ 159423, 10, -4 },
{ 93905, 10, -4 },
{ 39179, 10, -4 },
{ 110816, 10, -4 },
{ 173913, 10, -4 },
{ 173913, 10, -4 },
{ 121283, 10, -4 },
{ 129944, 10, -4 },
{ 124574, 10, -4 },
{ 36534, 10, -4 },
{ 13834, 10, -4 },
{ 20423, 10, -4 }
},
y {
{ -15556, 10, -4 },
{ -12306, 10, -4 },
{ -25501, 10, -4 },
{ -5611, 10, -4 },
{ 33627, 10, -4 },
{ 18627, 10, -4 },
{ -14511, 10, -4 },
{ 3627, 10, -4 },
{ -1373, 10, -4 },
{ -31737, 10, -4 },
{ -21556, 10, -4 },
{ -16602, 10, -4 },
{ -18692, 10, -4 },
{ 18627, 10, -4 },
{ 28627, 10, -4 },
{ -19737, 10, -4 },
{ -25737, 10, -4 },
{ -8511, 10, -4 },
{ -26782, 10, -4 },
{ -9557, 10, -4 },
{ 18627, 10, -4 },
{ 13627, 10, -4 },
{ 33627, 10, -4 },
{ 28627, 10, -4 },
{ 1328, 10, -3 },
{ 33973, 10, -4 },
{ -28398, 10, -4 },
{ -16373, 10, -4 },
{ -26318, 10, -4 },
{ 18419, 10, -4 },
{ 28835, 10, -4 },
{ 13627, 10, -4 },
{ -11373, 10, -4 },
{ -22601, 10, -4 },
{ -39827, 10, -4 },
{ -29646, 10, -4 },
{ -38781, 10, -4 },
{ -30753, 10, -4 },
{ -2847, 10, -4 },
{ -32446, 10, -4 },
{ -4541, 10, -4 },
{ 7427, 10, -4 },
{ 39827, 10, -4 },
{ 7081, 10, -4 },
{ 40173, 10, -4 },
{ -34062, 10, -4 },
{ -8847, 10, -4 },
{ -30467, 10, -4 },
{ 15298, 10, -4 },
{ 31956, 10, -4 },
{ -14473, 10, -4 },
{ 527, 10, -4 },
{ 39827, 10, -4 },
{ -45491, 10, -4 },
{ -28998, 10, -4 },
{ -43797, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
18,
21,
21,
23,
25,
26,
27,
28,
30,
35,
36
},
aid2 {
16,
28,
34,
35,
34,
36,
17,
18,
19,
20,
15,
22,
25,
23,
26,
27,
19,
20,
22,
24,
24,
30,
31,
29,
29,
31,
37,
37
}
}
}
}
}
},
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 { 898, 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 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 7
},
{
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 '00000371E07BB8004000000000000000000000000001200000003C60
C1000000000000C1F400001E04184800000C04C1DA043D97D66A1642A802B1777474D288393522
A01BD8393E6CD88C2EB6C6FD5B867D68EEE81348B9A798C8F08EF000030000180000E000060000
300000000000000000'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 "3-hydroxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2-
furyl]methyleneamino]naphthalene-2-carboxamide"
},
{
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 "3-hydroxy-N-[(E)-[5-[4-(2-pyrimidinylsulfamoyl)phenyl]-2-f
uranyl]methylideneamino]-2-naphthalenecarboxamide"
},
{
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 "3-hydroxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfam
oyl)phenyl]furan-2-yl]methylideneamino]naphthalene-2-carboxamide"
},
{
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 "3-hydroxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]fur
an-2-yl]methylideneamino]naphthalene-2-carboxamide"
},
{
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 "3-oxidanyl-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]fu
ran-2-yl]methylideneamino]naphthalene-2-carboxamide"
},
{
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 "3-hydroxy-N-[(E)-[5-[4-(2-pyrimidylsulfamoyl)phenyl]-2-fur
yl]methyleneamino]-2-naphthamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H19N5O5S/c32-23-15-19-5-2-1-4-18(19)14-22(23)2
5(33)30-29-16-20-8-11-24(36-20)17-6-9-21(10-7-17)37(34,35)31-26-27-12-3-13-28-
26/h1-16,32H,(H,30,33)(H,27,28,31)/b29-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RUMPAMJMDBPTGC-MUFRIFMGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 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 "513.11068990"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H19N5O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "513.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C=C(C(=CC2=C1)C(=O)NN=CC3=CC=C(O3)C4=CC=C(C=C4)S(=
O)(=O)NC5=NC=CC=N5)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C=C(C(=CC2=C1)C(=O)N/N=C/C3=CC=C(O3)C4=CC=C(C=C4)S
(=O)(=O)NC5=NC=CC=N5)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 { 155, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "513.11068990"
}
},
count {
heavy-atom 37,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}