69036060
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15.6178
14.231
9.5172
12.7725
5.4641
6.3301
2.866
12.0956
11.1636
9.8744
10.458
11.9056
11.4743
12.4528
10.8064
11.1171
12.7634
12.4062
13.3847
11.7384
10.1851
9.8744
8.9282
8.9282
8.0622
10.1851
8.0622
7.1962
7.1962
11.1636
6.3301
11.5719
12.5662
13.2367
4.5981
13.0304
3.732
13.8973
14.6393
2
10.8676
10.2595
10.4239
12.4733
13.0666
11.0965
10.5033
13.3103
13.146
12.5989
11.5777
13.5126
13.9914
13.2569
12.1999
11.3243
11.2769
8.0622
9.5713
10.1645
8.0622
6.6592
11.2628
4.9966
4.1996
12.4645
3.3335
4.1306
13.9632
1.69
1.4631
2.31
-5.2833
-4.1642
1.7392
-2.55
-0.2604
1.2396
0.2396
4.0526
1.2011
-1.5651
-0.7604
-2.0515
2.1516
2.3578
2.8959
3.8464
3.3083
5.0032
5.2094
5.7474
0.9949
0.0443
-0.2604
-1.2604
0.2396
-2.5156
-1.7604
-0.2604
-1.2604
-2.7219
0.2396
-3.6347
-3.5285
-4.2704
0.2396
-5.249
-0.2604
-5.7474
-5.077
-0.2604
2.0237
3.1879
2.408
1.7382
2.2705
4.4661
3.9338
3.0163
3.7962
5.5925
0.7396
4.6027
5.3372
5.816
6.1615
6.2089
5.3334
0.8596
-2.603
-3.1353
-2.3804
-1.5704
-4.1722
0.7145
0.7145
-5.5021
-0.7353
-0.7353
-6.364
0.2765
-0.5704
-0.7973
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
865
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB800440000000000000000000000000162C480003C400000000000005801FE00001E061C0000000C2EE1DE2632CDF3D80408AF03A5F25E0093048027AF1078D8B9BE6EDA0966BAE1F7DB96B58866DE19EAE9C7BCD9E39E08000200000200001000040000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-methoxyethyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[(1-isopropyl-4-piperidyl)carbamoyl]indazole-5-carboxylate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-3-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indazolecarboxylic acid 2-methoxyethyl ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-methoxyethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-methoxyethyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indazole-5-carboxylate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[(1-isopropyl-4-piperidyl)carbamoyl]indazole-5-carboxylic acid 2-methoxyethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C28H32ClN5O5S/c1-17(2)33-10-8-19(9-11-33)30-27(35)26-21-14-18(28(36)38-13-12-37-3)4-5-22(21)34(31-26)16-20-15-23(39-32-20)24-6-7-25(29)40-24/h4-7,14-15,17,19H,8-13,16H2,1-3H3,(H,30,35)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MKYYTDKGUURLQD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
585.181268
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C28H32ClN5O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
586.10218
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)N1CCC(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)OCCOC)CC4=NOC(=C4)C5=CC=C(S5)Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)N1CCC(CC1)NC(=O)C2=NN(C3=C2C=C(C=C3)C(=O)OCCOC)CC4=NOC(=C4)C5=CC=C(S5)Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
140
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
585.181268
40
0
0
0
0
0
0
0
1
2