PC-Compounds ::= {
{
id {
id cid 69033732
},
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
element {
cl,
s,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
33,
33,
34,
34,
35,
35,
35,
36,
37,
37,
38,
39,
40,
40,
41,
41
},
aid2 {
42,
39,
42,
22,
33,
74,
34,
75,
32,
13,
38,
17,
18,
19,
14,
22,
53,
11,
25,
30,
23,
26,
32,
64,
36,
15,
16,
43,
17,
44,
45,
18,
46,
47,
48,
49,
50,
51,
20,
21,
52,
54,
55,
56,
57,
58,
59,
23,
24,
25,
27,
29,
33,
34,
35,
28,
60,
31,
32,
31,
61,
36,
62,
63,
65,
66,
67,
68,
69,
70,
71,
72,
37,
38,
73,
39,
40,
41,
76,
42,
77
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
conformers {
{
x {
{ 136745, 10, -4 },
{ 127014, 10, -4 },
{ 91882, 10, -4 },
{ 25369, 10, -4 },
{ 2769, 10, -3 },
{ 6001, 10, -3 },
{ 124434, 10, -4 },
{ 117665, 10, -4 },
{ 108345, 10, -4 },
{ 95453, 10, -4 },
{ 101289, 10, -4 },
{ 5135, 10, -3 },
{ 115765, 10, -4 },
{ 111452, 10, -4 },
{ 104773, 10, -4 },
{ 121237, 10, -4 },
{ 10788, 10, -3 },
{ 124343, 10, -4 },
{ 120772, 10, -4 },
{ 130557, 10, -4 },
{ 114093, 10, -4 },
{ 9856, 10, -3 },
{ 95453, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 9856, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 3769, 10, -3 },
{ 4769, 10, -3 },
{ 108345, 10, -4 },
{ 112428, 10, -4 },
{ 122372, 10, -4 },
{ 129076, 10, -4 },
{ 139019, 10, -4 },
{ 143102, 10, -4 },
{ 135682, 10, -4 },
{ 105385, 10, -4 },
{ 99304, 10, -4 },
{ 100948, 10, -4 },
{ 121442, 10, -4 },
{ 127375, 10, -4 },
{ 107674, 10, -4 },
{ 101742, 10, -4 },
{ 129813, 10, -4 },
{ 128169, 10, -4 },
{ 124912, 10, -4 },
{ 112486, 10, -4 },
{ 131835, 10, -4 },
{ 136623, 10, -4 },
{ 129278, 10, -4 },
{ 118708, 10, -4 },
{ 109952, 10, -4 },
{ 109478, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 92422, 10, -4 },
{ 98354, 10, -4 },
{ 5135, 10, -3 },
{ 63301, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 36613, 10, -4 },
{ 43516, 10, -4 },
{ 53059, 10, -4 },
{ 5079, 10, -3 },
{ 4232, 10, -3 },
{ 109337, 10, -4 },
{ 2, 10, 0 },
{ 2459, 10, -3 },
{ 14211, 10, -3 },
{ 149169, 10, -4 }
},
y {
{ -62446, 10, -4 },
{ -47518, 10, -4 },
{ 22363, 10, -4 },
{ 7368, 10, -4 },
{ -1293, 10, -4 },
{ 17368, 10, -4 },
{ -20528, 10, -4 },
{ 45498, 10, -4 },
{ 16982, 10, -4 },
{ -1068, 10, -3 },
{ -2632, 10, -4 },
{ 2368, 10, -4 },
{ -15543, 10, -4 },
{ 26488, 10, -4 },
{ 33931, 10, -4 },
{ 2855, 10, -3 },
{ 43436, 10, -4 },
{ 38055, 10, -4 },
{ 55003, 10, -4 },
{ 57065, 10, -4 },
{ 62446, 10, -4 },
{ 1492, 10, -3 },
{ 5415, 10, -4 },
{ 2368, 10, -4 },
{ -7632, 10, -4 },
{ 7368, 10, -4 },
{ 7368, 10, -4 },
{ 2368, 10, -4 },
{ -12632, 10, -4 },
{ -20185, 10, -4 },
{ -7632, 10, -4 },
{ 7368, 10, -4 },
{ 12368, 10, -4 },
{ -1293, 10, -4 },
{ 16028, 10, -4 },
{ -22247, 10, -4 },
{ -31375, 10, -4 },
{ -30313, 10, -4 },
{ -37733, 10, -4 },
{ -3667, 10, -3 },
{ -45799, 10, -4 },
{ -52503, 10, -4 },
{ 25209, 10, -4 },
{ 36851, 10, -4 },
{ 29052, 10, -4 },
{ 22353, 10, -4 },
{ 27676, 10, -4 },
{ 49632, 10, -4 },
{ 44309, 10, -4 },
{ 35135, 10, -4 },
{ 42934, 10, -4 },
{ 50389, 10, -4 },
{ 12368, 10, -4 },
{ 50999, 10, -4 },
{ 58344, 10, -4 },
{ 63132, 10, -4 },
{ 66587, 10, -4 },
{ 67061, 10, -4 },
{ 58306, 10, -4 },
{ 13568, 10, -4 },
{ -18832, 10, -4 },
{ -21058, 10, -4 },
{ -26381, 10, -4 },
{ -3832, 10, -4 },
{ -10732, 10, -4 },
{ 17117, 10, -4 },
{ 17117, 10, -4 },
{ -7398, 10, -4 },
{ -3413, 10, -4 },
{ 12928, 10, -4 },
{ 21397, 10, -4 },
{ 19128, 10, -4 },
{ -3675, 10, -3 },
{ 10468, 10, -4 },
{ -6662, 10, -4 },
{ -31296, 10, -4 },
{ -47077, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
7,
7,
10,
10,
11,
13,
23,
24,
24,
25,
27,
28,
29,
36,
37,
39,
40,
41
},
aid2 {
39,
42,
13,
38,
11,
25,
23,
36,
24,
25,
27,
29,
28,
31,
31,
37,
38,
40,
41,
42
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 938, 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 4
},
{
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 10
},
{
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 '00000371F07BB800440000000000000000000000000162C480003C40
0000000000005801FE00001E061C0800000CAEE1DE2632C5F3D80208AF03A572560093048027AF
1078D8B9BE6EDA0A76BAE1D7D394F58867DE19F8C9C7BC89C09E08000200000200001000040000
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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N5-[2-hydr
oxy-1-(hydroxymethyl)-1-methyl-ethyl]-N3-(1-isopropyl-4-piperidyl)indazole-3,5
-dicarboxamide"
},
{
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 "1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-N5-(1,3
-dihydroxy-2-methylpropan-2-yl)-N3-(1-propan-2-yl-4-piperidinyl)indazole-3,5-d
icarboxamide"
},
{
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 "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-N-(1-propan-2-ylpiperidin-
4-yl)indazole-3,5-dicarboxamide"
},
{
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 "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-N-
(1,3-dihydroxy-2-methylpropan-2-yl)-3-N-(1-propan-2-ylpiperidin-4-yl)indazole-
3,5-dicarboxamide"
},
{
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 "1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N
5-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-N3-(1-propan-2-ylpiperidin-4-yl)inda
zole-3,5-dicarboxamide"
},
{
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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N
'-(2-hydroxy-1-methyl-1-methylol-ethyl)-N-(1-isopropyl-4-piperidyl)indazole-3,
5-dicarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H35ClN6O5S/c1-17(2)35-10-8-19(9-11-35)31-28(40
)26-21-12-18(27(39)32-29(3,15-37)16-38)4-5-22(21)36(33-26)14-20-13-23(41-34-20
)24-6-7-25(30)42-24/h4-7,12-13,17,19,37-38H,8-11,14-16H2,1-3H3,(H,31,40)(H,32,
39)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DNJFHOWXOWVLOD-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 { 31, 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 "614.2078171"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H35ClN6O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "615.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1CCC(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)NC(C)(CO)CO)
CC4=NOC(=C4)C5=CC=C(S5)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1CCC(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)NC(C)(CO)CO)
CC4=NOC(=C4)C5=CC=C(S5)Cl"
},
{
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 { 174, 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 "614.2078171"
}
},
count {
heavy-atom 42,
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
}
}
}