PC-Compounds ::= {
{
id {
id cid 7405808
},
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
},
element {
s,
o,
o,
o,
n,
n,
n,
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,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
24,
25,
26,
26,
27,
27,
28
},
aid2 {
22,
23,
11,
25,
28,
24,
11,
12,
14,
21,
23,
23,
24,
44,
9,
10,
11,
29,
10,
30,
31,
32,
33,
13,
16,
34,
15,
35,
36,
15,
17,
18,
37,
38,
39,
20,
40,
19,
41,
20,
21,
42,
22,
43,
25,
26,
27,
45,
28,
46,
47
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 5,
top 13,
bottom 16,
below 34,
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
},
conformers {
{
x {
{ 43907, 10, -4 },
{ 91605, 10, -4 },
{ 21045, 10, -4 },
{ 29016, 10, -4 },
{ 95176, 10, -4 },
{ 58688, 10, -4 },
{ 44839, 10, -4 },
{ 108068, 10, -4 },
{ 115511, 10, -4 },
{ 117573, 10, -4 },
{ 98283, 10, -4 },
{ 101013, 10, -4 },
{ 95176, 10, -4 },
{ 85714, 10, -4 },
{ 85714, 10, -4 },
{ 111013, 10, -4 },
{ 77054, 10, -4 },
{ 77054, 10, -4 },
{ 68394, 10, -4 },
{ 68394, 10, -4 },
{ 59734, 10, -4 },
{ 50598, 10, -4 },
{ 48907, 10, -4 },
{ 34894, 10, -4 },
{ 30827, 10, -4 },
{ 35827, 10, -4 },
{ 29136, 10, -4 },
{ 2, 10, 0 },
{ 107733, 10, -4 },
{ 112235, 10, -4 },
{ 121264, 10, -4 },
{ 12377, 10, -3 },
{ 1167, 10, -2 },
{ 10383, 10, -3 },
{ 10055, 10, -3 },
{ 92666, 10, -4 },
{ 111013, 10, -4 },
{ 117213, 10, -4 },
{ 111013, 10, -4 },
{ 77054, 10, -4 },
{ 77054, 10, -4 },
{ 63024, 10, -4 },
{ 49309, 10, -4 },
{ 48484, 10, -4 },
{ 41993, 10, -4 },
{ 30424, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -2205, 10, -4 },
{ -40565, 10, -4 },
{ 2785, 10, -3 },
{ 8545, 10, -4 },
{ -23617, 10, -4 },
{ 4376, 10, -4 },
{ 1559, 10, -3 },
{ -35184, 10, -4 },
{ -41863, 10, -4 },
{ -32078, 10, -4 },
{ -33122, 10, -4 },
{ -1557, 10, -3 },
{ -7522, 10, -4 },
{ -2057, 10, -3 },
{ -1057, 10, -3 },
{ -1557, 10, -3 },
{ -2557, 10, -3 },
{ -557, 10, -3 },
{ -1057, 10, -3 },
{ -2057, 10, -3 },
{ -557, 10, -3 },
{ -9637, 10, -4 },
{ 6455, 10, -4 },
{ 16636, 10, -4 },
{ 25771, 10, -4 },
{ 34431, 10, -4 },
{ 41863, 10, -4 },
{ 37795, 10, -4 },
{ -28993, 10, -4 },
{ -47126, 10, -4 },
{ -44175, 10, -4 },
{ -32283, 10, -4 },
{ -2594, 10, -3 },
{ -21093, 10, -4 },
{ -443, 10, -3 },
{ -1853, 10, -4 },
{ -2177, 10, -3 },
{ -1557, 10, -3 },
{ -937, 10, -3 },
{ -3177, 10, -3 },
{ 63, 10, -3 },
{ -2367, 10, -3 },
{ -15701, 10, -4 },
{ 20606, 10, -4 },
{ 35079, 10, -4 },
{ 47927, 10, -4 },
{ 40895, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
6,
6,
12,
14,
14,
15,
17,
18,
19,
21,
25,
26,
27
},
aid2 {
22,
23,
25,
28,
21,
23,
16,
15,
17,
18,
20,
19,
20,
22,
26,
27,
28
}
}
}
}
}
},
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 { 628, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B3000400000000000000000001800000162C480003000
0000000000005801F000001E04100000000D2CE5DE06B3D593C81448AC03AD72F40282F8A9652A
39098835FE6CD88E26B2E4BDBF873928ECC713D8E9A79897C20E08000200000200001000040000
040000000000000000'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-[(2R)-1-(cyclopropanecarbonyl)-2-methyl-indolin-5-yl]
thiazol-2-yl]furan-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[4-[(2R)-1-[cyclopropyl(oxo)methyl]-2-methyl-2,3-dihydro
indol-5-yl]-2-thiazolyl]-2-furancarboxamide"
},
{
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-[(2R)-1-(cyclopropanecarbonyl)-2-methyl
-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]furan-2-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-[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroin
dol-5-yl]-1,3-thiazol-2-yl]furan-2-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-[(2R)-1-cyclopropylcarbonyl-2-methyl-2,3-dihydroindol
-5-yl]-1,3-thiazol-2-yl]furan-2-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-[(2R)-1-(cyclopropanecarbonyl)-2-methyl-indolin-5-yl]
thiazol-2-yl]-2-furamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H19N3O3S/c1-12-9-15-10-14(6-7-17(15)24(12)20(2
6)13-4-5-13)16-11-28-21(22-16)23-19(25)18-3-2-8-27-18/h2-3,6-8,10-13H,4-5,9H2,
1H3,(H,22,23,25)/t12-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GQESTTMQNOCEBG-GFCCVEGCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "393.11471265"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H19N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "393.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC2=C(N1C(=O)C3CC3)C=CC(=C2)C4=CSC(=N4)NC(=O)C5=CC=CO5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1CC2=C(N1C(=O)C3CC3)C=CC(=C2)C4=CSC(=N4)NC(=O)C5=CC
=CO5"
},
{
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 { 104, 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 "393.11471265"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}