60196440
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9.5977
7.8377
3.5259
3.5259
4.805
9.1351
5.671
8.269
11.6855
3.7988
6.8866
6.8866
11.1222
12.6827
11.417
13.3629
12.3478
13.2139
11.1855
10.1855
9.5977
8.6467
8.6467
4.7988
5.2988
7.8377
2.269
2.269
3.2152
3.2152
6.2988
1.403
1.403
0.5369
0.5369
6.537
7.403
5.671
8.269
10.7005
10.5853
13.2197
12.5
10.7987
11.3245
13.94
13.7122
11.9986
12.7695
13.3966
13.8321
11.7681
11.0779
9.7893
8.1451
5.3814
4.6912
4.7162
5.4065
1.403
1.403
0
0
7.403
6.537
4.268
9.672
4.3345
5.6132
4.224
7.7345
10.7334
11.2334
12.2334
9.7334
2.6594
5.9793
4.3042
5.9222
1.8332
2.7342
0.8776
2.0011
0.5123
1.0123
3.5254
3.5254
2.7164
4.0254
3.0255
5.9793
5.1132
4.6132
6.4793
5.4793
5.1745
6.784
5.1132
6.9793
4.9793
6.4793
5.4793
10.7334
11.2334
11.2334
10.7334
2.2877
1.5232
3.0442
3.3266
0.8313
0.2645
1.7746
2.5134
0
0.0578
0.4198
1.0586
3.7375
4.136
2.1268
2.661
6.1913
6.5898
4.9012
4.5026
7.5993
4.3593
6.7893
5.1693
11.8534
10.1134
11.0434
10.9234
8
8
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1
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2
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
752
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB800400000000000000000000000000162C4800030000000058000005801F000001E04040800000C00C1DB04311987181208AD0223F23E008380892408B0698839380CD8882EB2A0DD1184310864C723A899879DC8808E80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindoline-1,3-dione;fumaric acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-[5-[5-(1-azepanylmethyl)-2-thiophenyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione;(E)-2-butenedioic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione;(E)-but-2-enedioic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione;(E)-but-2-enedioic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindoline-1,3-quinone;fumaric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C23H24N4O3S.C4H4O4/c28-22-17-7-3-4-8-18(17)23(29)27(22)14-11-20-24-21(30-25-20)19-10-9-16(31-19)15-26-12-5-1-2-6-13-26;5-3(6)1-2-4(7)8/h3-4,7-10H,1-2,5-6,11-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RBWGAPACMHUDKS-WLHGVMLRSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
552.16787
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H28N4O7S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
552.59882
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O.C(=CC(=O)O)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O.C(=C/C(=O)O)\C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
182
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
552.16787
39
0
0
0
1
1
0
0
2
1