70680600
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5.8417
5.1622
5.1998
3.6706
4.1998
3.654
3.8908
4.6998
5.5088
2.9703
2.6768
2.1304
4.1623
2
4.7927
6.4668
5.741
6.5837
4.4918
3.37
5.5643
2.9114
2.4574
1.513
1.9369
1.4103
4.287
6.9642
7.1511
3.9857
3.0506
-3.5415
2.1272
0.4607
3.0076
0.4607
1.2756
-0.4903
-1.0781
-0.4903
-0.8288
1.3596
-0.3223
2.1368
0.6498
-2.1156
-0.8993
-2.5466
-1.9344
1.0077
1.8267
0.9623
-1.446
1.9394
-0.2654
-0.9114
0.8413
-2.4742
-0.5291
-2.1843
3.5415
3.0135
3
6
8
8
8
8
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9
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13
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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
418
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
2
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
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0732000040000000000000000000000000160000000300000000400000058810000001E02100000000D2AC1982430C082C0000088022552500082000021070008888108668808203AC1D391842008609000C8C8071888C08E00004020000200000000804000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6S)-2-chloro-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6S)-2-chloro-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6S)-2-chloro-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6S)-2-chloranyl-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6S)-2-chloro-5,5a,6,9-tetrahydrocyclohept[b]indole-6-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C14H13ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h2-7,10,13,17H,1H2,(H2,16,18)/t10-,13?/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MXRUMAPCZFVVDO-NKUHCKNESA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
260.071641
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C14H13ClN2O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
260.71882
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1C=CC(C2C(=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1C=C[C@@H](C2C(=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
55.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
260.071641
18
2
1
1
0
0
0
0
1
3