PC-Compounds ::= {
{
id {
id cid 9076354
},
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
},
element {
s,
o,
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,
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,
1,
1,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
2,
3,
6,
15,
16,
25,
21,
10,
11,
18,
21,
43,
9,
24,
48,
22,
12,
30,
31,
13,
32,
33,
14,
34,
35,
14,
36,
37,
38,
39,
16,
17,
19,
18,
40,
20,
20,
41,
42,
22,
23,
24,
26,
27,
44,
45,
46,
28,
47,
29,
49,
29,
50,
51
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
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
},
conformers {
{
x {
{ 85458, 10, -4 },
{ 8752, 10, -3 },
{ 83396, 10, -4 },
{ 72101, 10, -4 },
{ 43211, 10, -4 },
{ 95243, 10, -4 },
{ 59674, 10, -4 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 101921, 10, -4 },
{ 98349, 10, -4 },
{ 111706, 10, -4 },
{ 108134, 10, -4 },
{ 114813, 10, -4 },
{ 75673, 10, -4 },
{ 68994, 10, -4 },
{ 72566, 10, -4 },
{ 62781, 10, -4 },
{ 59209, 10, -4 },
{ 56103, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 65422, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 96658, 10, -4 },
{ 104234, 10, -4 },
{ 98144, 10, -4 },
{ 92211, 10, -4 },
{ 111912, 10, -4 },
{ 117844, 10, -4 },
{ 113398, 10, -4 },
{ 105822, 10, -4 },
{ 120282, 10, -4 },
{ 118638, 10, -4 },
{ 76707, 10, -4 },
{ 55069, 10, -4 },
{ 50036, 10, -4 },
{ 63815, 10, -4 },
{ 70037, 10, -4 },
{ 61282, 10, -4 },
{ 60808, 10, -4 },
{ 2866, 10, -3 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 1718, 10, -3 },
{ 7395, 10, -4 },
{ 26966, 10, -4 },
{ 32066, 10, -4 },
{ -573, 10, -4 },
{ 19243, 10, -4 },
{ -5954, 10, -4 },
{ -33616, 10, -4 },
{ -25569, 10, -4 },
{ 118, 10, -2 },
{ 28748, 10, -4 },
{ 13862, 10, -4 },
{ 3081, 10, -3 },
{ 23367, 10, -4 },
{ 15118, 10, -4 },
{ 22561, 10, -4 },
{ 5613, 10, -4 },
{ 3551, 10, -4 },
{ 20499, 10, -4 },
{ 10994, 10, -4 },
{ -8016, 10, -4 },
{ -17522, 10, -4 },
{ -20569, 10, -4 },
{ -30569, 10, -4 },
{ 3951, 10, -3 },
{ -15569, 10, -4 },
{ -35569, 10, -4 },
{ -20569, 10, -4 },
{ -30569, 10, -4 },
{ 8523, 10, -4 },
{ 6047, 10, -4 },
{ 34944, 10, -4 },
{ 29621, 10, -4 },
{ 7665, 10, -4 },
{ 12988, 10, -4 },
{ 34086, 10, -4 },
{ 36563, 10, -4 },
{ 20447, 10, -4 },
{ 28246, 10, -4 },
{ 998, 10, -4 },
{ 25114, 10, -4 },
{ 9715, 10, -4 },
{ -10569, 10, -4 },
{ 4365, 10, -3 },
{ 44124, 10, -4 },
{ 35369, 10, -4 },
{ -9369, 10, -4 },
{ -3951, 10, -3 },
{ -41769, 10, -4 },
{ -17469, 10, -4 },
{ -33669, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
15,
15,
16,
17,
18,
19,
22,
23,
23,
24,
26,
27,
28
},
aid2 {
9,
24,
22,
16,
17,
19,
18,
20,
20,
23,
24,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 677, 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 6
},
{
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 2
},
{
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 '00000371E07BB8004000000000000000000000000001600000003C60
8000000000005801F400001E04184000000C0CC1DE0632C7F2E30402AA0325725070D20C102722
0018B93BBE6CD80C66B2C4F5DB94B52C64DC11C8E907BCC8808E00400000200220000080000040
044000000000000000'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-[4-methoxy-3-(1-piperidylsulfonyl)phenyl]-1H-indazole-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-[4-methoxy-3-(1-piperidinylsulfonyl)phenyl]-1H-indazole-
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-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1H<
/I>-indazole-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-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1H-indazole-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-(4-methoxy-3-piperidin-1-ylsulfonyl-phenyl)-1H-indazole-
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-(4-methoxy-3-piperidinosulfonyl-phenyl)-1H-indazole-3-ca
rboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H22N4O4S/c1-28-17-10-9-14(13-18(17)29(26,27)24
-11-5-2-6-12-24)21-20(25)19-15-7-3-4-8-16(15)22-23-19/h3-4,7-10,13H,2,5-6,11-1
2H2,1H3,(H,21,25)(H,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MGXPOFVTTBGHSC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "414.13617637"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "414.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)NC(=O)C2=NNC3=CC=CC=C32)S(=O)(=O)N4CCCCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)NC(=O)C2=NNC3=CC=CC=C32)S(=O)(=O)N4CCCCC4"
},
{
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 { 113, 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 "414.13617637"
}
},
count {
heavy-atom 29,
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
}
}
}