51361005
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9.8187
6.52
8.648
9.9622
6.276
6.9654
7.9253
4.5124
6.2962
7.62
6.6028
8.317
5.3181
7.9875
6.6564
5.0091
5.6782
9.2959
4.015
3.7086
9.6086
8.9027
7.2533
3.3334
2.6994
2.3191
7.5587
2
6.8867
8.536
8.8414
7.192
8.1694
5.7226
8.2262
5.9878
6.5748
8.8821
7.2703
6.678
5.9105
5.1524
9.9029
4.5113
9.0197
9.8024
10.1975
8.7714
9.5086
9.0339
3.5313
10.5691
2.5152
1.9056
1.3942
6.2808
8.9527
8.3587
-3.0593
-4.1171
3.4744
2.277
-0.5198
2.9244
0.0091
1.8069
2.1812
0.9613
1.1857
1.7354
2.3891
2.7235
3.8754
3.3402
4.0833
1.5312
3.3376
2.3919
0.5814
-0.2026
-0.7315
4.1171
2.1602
3.9088
-1.6837
2.9237
-2.4243
-1.8954
-2.8477
-3.3765
-3.5882
1.5539
0.8312
1.1073
0.5664
2.3703
3.9617
4.495
4.6582
4.4119
1.4047
1.1869
0.3875
-0.0075
0.7752
-0.8086
-0.3339
0.4033
4.7047
2.1504
1.5682
4.3707
2.7919
-2.2931
-1.4363
-4.1786
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
759
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B30000600000000000000000000000001600000003C7881000000000058B1F400001E02100800000D3EE19E2632C0F3C99200A803257254008280202507200899213866D80870FEC1D79194610866B600C8C98798D9E39E80000020008200000000004001040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-dichloro-N-methyl-benzamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-dichloro-N-methylbenzamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-dichloro-N-methylbenzamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(2S,3R,12bS)-3-[(1S)-1-oxidanylethyl]-4-oxidanylidene-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-bis(chloranyl)-N-methyl-benzamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-keto-2,3,6,7,12,12b-hexahydro-1H-pyrido[2,1-a]$b-carbolin-2-yl]-3,5-dichloro-N-methyl-benzamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C25H25Cl2N3O3/c1-13(31)22-20(29(2)24(32)14-9-15(26)11-16(27)10-14)12-21-23-18(7-8-30(21)25(22)33)17-5-3-4-6-19(17)28-23/h3-6,9-11,13,20-22,28,31H,7-8,12H2,1-2H3/t13-,20-,21-,22-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
KUJXUGQASSDLJW-PXAUIPFGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
485.127297
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C25H25Cl2N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
486.3903
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C1C(CC2C3=C(CCN2C1=O)C4=CC=CC=C4N3)N(C)C(=O)C5=CC(=CC(=C5)Cl)Cl)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C[C@@H]([C@H]1[C@H](C[C@H]2C3=C(CCN2C1=O)C4=CC=CC=C4N3)N(C)C(=O)C5=CC(=CC(=C5)Cl)Cl)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
76.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
485.127297
33
4
4
0
0
0
0
0
1
2