PC-Compounds ::= {
{
id {
id cid 11786977
},
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
},
element {
cl,
s,
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,
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,
2,
2,
3,
3,
4,
5,
5,
6,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
25,
25,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
34,
34,
34,
35,
35,
36,
36,
37,
38,
38,
38,
39,
40,
40,
41,
41
},
aid2 {
42,
7,
8,
36,
38,
39,
42,
23,
14,
37,
33,
18,
19,
20,
15,
23,
53,
12,
26,
28,
24,
33,
34,
65,
32,
16,
17,
43,
18,
44,
45,
19,
46,
47,
48,
49,
50,
51,
21,
22,
52,
54,
55,
56,
57,
58,
59,
24,
25,
26,
27,
29,
30,
60,
32,
61,
62,
31,
63,
31,
33,
64,
35,
36,
66,
67,
37,
68,
69,
70,
39,
71,
72,
73,
40,
41,
74,
42,
75
},
order {
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 140036, 10, -4 },
{ 2866, 10, -3 },
{ 130304, 10, -4 },
{ 95172, 10, -4 },
{ 127725, 10, -4 },
{ 63301, 10, -4 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 120956, 10, -4 },
{ 111636, 10, -4 },
{ 98744, 10, -4 },
{ 10458, 10, -3 },
{ 54641, 10, -4 },
{ 119056, 10, -4 },
{ 114743, 10, -4 },
{ 108064, 10, -4 },
{ 124528, 10, -4 },
{ 111171, 10, -4 },
{ 127634, 10, -4 },
{ 124062, 10, -4 },
{ 133847, 10, -4 },
{ 117384, 10, -4 },
{ 101851, 10, -4 },
{ 98744, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 101851, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 111636, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 115719, 10, -4 },
{ 3732, 10, -3 },
{ 125662, 10, -4 },
{ 2, 10, 0 },
{ 132367, 10, -4 },
{ 14231, 10, -3 },
{ 146393, 10, -4 },
{ 138973, 10, -4 },
{ 108676, 10, -4 },
{ 102595, 10, -4 },
{ 104239, 10, -4 },
{ 124733, 10, -4 },
{ 130666, 10, -4 },
{ 110965, 10, -4 },
{ 105033, 10, -4 },
{ 133103, 10, -4 },
{ 13146, 10, -3 },
{ 125989, 10, -4 },
{ 115777, 10, -4 },
{ 135126, 10, -4 },
{ 139914, 10, -4 },
{ 132569, 10, -4 },
{ 121999, 10, -4 },
{ 113243, 10, -4 },
{ 112769, 10, -4 },
{ 80622, 10, -4 },
{ 95713, 10, -4 },
{ 101645, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 54641, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 112628, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 145401, 10, -4 },
{ 15246, 10, -3 }
},
y {
{ -62446, 10, -4 },
{ 7368, 10, -4 },
{ -47518, 10, -4 },
{ 22363, 10, -4 },
{ -20528, 10, -4 },
{ 17368, 10, -4 },
{ -1293, 10, -4 },
{ 16028, 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 },
{ -20185, 10, -4 },
{ -12632, 10, -4 },
{ 2368, 10, -4 },
{ -7632, 10, -4 },
{ -22247, 10, -4 },
{ 7368, 10, -4 },
{ 7368, 10, -4 },
{ -31375, 10, -4 },
{ 2368, 10, -4 },
{ -30313, 10, -4 },
{ 12368, 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 },
{ 60896, 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 },
{ -21058, 10, -4 },
{ -26381, 10, -4 },
{ -18832, 10, -4 },
{ -10732, 10, -4 },
{ -3832, 10, -4 },
{ 12117, 10, -4 },
{ 12117, 10, -4 },
{ -3675, 10, -3 },
{ -2382, 10, -4 },
{ -2382, 10, -4 },
{ 17737, 10, -4 },
{ 15468, 10, -4 },
{ 6998, 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 {
3,
3,
5,
5,
11,
11,
12,
14,
24,
25,
25,
26,
27,
29,
30,
32,
35,
39,
40,
41
},
aid2 {
39,
42,
14,
37,
12,
26,
24,
32,
25,
26,
27,
29,
30,
31,
31,
35,
37,
40,
41,
42
}
}
}
}
}
},
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 { 106, 10, 1 }
},
{
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 2
},
{
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 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 "2021.10.14"
},
value binary '00000371F07BB800640000000000000000000000000162C480003C40
0000000000005801FE00001E061C0000000C2EC5DE24B2C5F3D8000AAF03A5725670D3048027AF
1078D8B9BE6EDA0866BAE1D7D394B58866DE19E8C9C7BC89C09E08000200000200001000040000
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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N3-(1-isop
ropyl-4-piperidyl)-N5-(2-methylsulfonylethyl)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 "2021.10.14"
},
value sval "1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-N5-(2-m
ethylsulfonylethyl)-N3-(1-propan-2-yl-4-piperidinyl)indazole-3,5-dicarboxamide"
},
{
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 "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-N-(2-methylsulfonylethyl)-3-N-(1-propan-2-ylpiperidin-4-yl)indazol
e-3,5-dicarboxamide"
},
{
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 "1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-N-
(2-methylsulfonylethyl)-3-N-(1-propan-2-ylpiperidin-4-yl)indazole-3,5-dicarbox
amide"
},
{
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 "1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N
5-(2-methylsulfonylethyl)-N3-(1-propan-2-ylpiperidin-4-yl)indazole-3,5-dicarbo
xamide"
},
{
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 "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-(1-isopr
opyl-4-piperidyl)-N'-(2-mesylethyl)indazole-3,5-dicarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H33ClN6O5S2/c1-17(2)34-11-8-19(9-12-34)31-28(3
7)26-21-14-18(27(36)30-10-13-42(3,38)39)4-5-22(21)35(32-26)16-20-15-23(40-33-2
0)24-6-7-25(29)41-24/h4-7,14-15,17,19H,8-13,16H2,1-3H3,(H,30,36)(H,31,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NVRZUIIHZKQLAD-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 { 36, 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 "632.1642382"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H33ClN6O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "633.2"
},
{
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)N1CCC(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)NCCS(=O)(=O)
C)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 "2021.10.14"
},
value sval "CC(C)N1CCC(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)NCCS(=O)(=O)
C)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 "2021.10.14"
},
value fval { 176, 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 "632.1642382"
}
},
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
}
}
}