PC-Compounds ::= {
{
id {
id cid 53317853
},
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
},
element {
s,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
18,
18,
20,
20,
20,
21,
22,
23,
23,
24,
25
},
aid2 {
10,
16,
17,
43,
17,
19,
16,
19,
36,
18,
19,
38,
8,
21,
42,
25,
10,
11,
12,
13,
14,
26,
27,
28,
29,
30,
31,
32,
33,
34,
15,
35,
16,
17,
22,
23,
21,
22,
25,
24,
37,
24,
39,
40,
41
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
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
},
conformers {
{
x {
{ 42984, 10, -4 },
{ 23304, 10, -4 },
{ 40246, 10, -4 },
{ 6135, 10, -3 },
{ 5269, 10, -3 },
{ 7001, 10, -3 },
{ 105453, 10, -4 },
{ 111289, 10, -4 },
{ 29136, 10, -4 },
{ 33203, 10, -4 },
{ 25068, 10, -4 },
{ 2, 10, 0 },
{ 38271, 10, -4 },
{ 28203, 10, -4 },
{ 34894, 10, -4 },
{ 4403, 10, -3 },
{ 32815, 10, -4 },
{ 78671, 10, -4 },
{ 6135, 10, -3 },
{ 95991, 10, -4 },
{ 95991, 10, -4 },
{ 87331, 10, -4 },
{ 78671, 10, -4 },
{ 87331, 10, -4 },
{ 105453, 10, -4 },
{ 19404, 10, -4 },
{ 22546, 10, -4 },
{ 30732, 10, -4 },
{ 22522, 10, -4 },
{ 14336, 10, -4 },
{ 17478, 10, -4 },
{ 35749, 10, -4 },
{ 43935, 10, -4 },
{ 40793, 10, -4 },
{ 22037, 10, -4 },
{ 5269, 10, -3 },
{ 87331, 10, -4 },
{ 7001, 10, -3 },
{ 73301, 10, -4 },
{ 87331, 10, -4 },
{ 107379, 10, -4 },
{ 107379, 10, -4 },
{ 22015, 10, -4 }
},
y {
{ -6299, 10, -4 },
{ 20585, 10, -4 },
{ 24186, 10, -4 },
{ -6354, 10, -4 },
{ 8646, 10, -4 },
{ 8646, 10, -4 },
{ -9401, 10, -4 },
{ -1354, 10, -4 },
{ -17514, 10, -4 },
{ -8378, 10, -4 },
{ -26649, 10, -4 },
{ -13447, 10, -4 },
{ -21581, 10, -4 },
{ 282, 10, -4 },
{ 7713, 10, -4 },
{ 3646, 10, -4 },
{ 17495, 10, -4 },
{ 3646, 10, -4 },
{ 3646, 10, -4 },
{ 3646, 10, -4 },
{ -6354, 10, -4 },
{ 8646, 10, -4 },
{ -6354, 10, -4 },
{ -11354, 10, -4 },
{ 6693, 10, -4 },
{ -24128, 10, -4 },
{ -32313, 10, -4 },
{ -29171, 10, -4 },
{ -7783, 10, -4 },
{ -10925, 10, -4 },
{ -1911, 10, -3 },
{ -27245, 10, -4 },
{ -24103, 10, -4 },
{ -15917, 10, -4 },
{ 93, 10, -3 },
{ 14846, 10, -4 },
{ 14846, 10, -4 },
{ 14846, 10, -4 },
{ -9454, 10, -4 },
{ -17554, 10, -4 },
{ 12586, 10, -4 },
{ -15295, 10, -4 },
{ 26649, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
10,
14,
15,
18,
18,
20,
20,
20,
21,
23
},
aid2 {
10,
16,
8,
21,
25,
14,
15,
16,
22,
23,
21,
22,
25,
24,
24
}
}
}
}
}
},
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 { 525, 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 5
},
{
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 4
},
{
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 4
},
{
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 '00000371E07BB0004000000000000000000000000001624000003000
0000000000005801FC00001E04180800000E08C1DE043FC9F2E30208AE0334F75800930480658A
1958B939306CD88826BAE0D5D184F5886EDC0368D9E798C8100F00008040000200000001008000
040000000000000000'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 "5-tert-butyl-2-(1H-indazol-5-ylcarbamoylamino)thiophene-3-
carboxylic acid"
},
{
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 "5-tert-butyl-2-[[(1H-indazol-5-ylamino)-oxomethyl]amino]-3
-thiophenecarboxylic acid"
},
{
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 "5-tert-butyl-2-(1H-indazol-5-ylcarbamoylamin
o)thiophene-3-carboxylic acid"
},
{
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 "5-tert-butyl-2-(1H-indazol-5-ylcarbamoylamino)thiophene-3-
carboxylic acid"
},
{
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 "5-tert-butyl-2-(1H-indazol-5-ylcarbamoylamino)thiophene-3-
carboxylic acid"
},
{
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 "5-tert-butyl-2-(1H-indazol-5-ylcarbamoylamino)-3-thenoic
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H18N4O3S/c1-17(2,3)13-7-11(15(22)23)14(25-13)2
0-16(24)19-10-4-5-12-9(6-10)8-18-21-12/h4-8H,1-3H3,(H,18,21)(H,22,23)(H2,19,20
,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BSRFCMMJUFQEOX-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 39, 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 "358.10996162"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H18N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "358.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC(=C(S1)NC(=O)NC2=CC3=C(C=C2)NN=C3)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC(=C(S1)NC(=O)NC2=CC3=C(C=C2)NN=C3)C(=O)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 { 135, 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 "358.10996162"
}
},
count {
heavy-atom 25,
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 14
}
}
}