59875043
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47
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3
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255
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10.3312
11.1972
3.403
12.1972
10.1972
4.769
3.769
12.0632
9.4651
6.001
11.1972
12.1972
10.1972
2.5369
3.903
2.903
10.3312
8.5991
10.3312
6.8671
12.0632
11.1972
10.3312
12.0632
11.1972
11.1972
12.9292
9.4651
7.7331
11.1972
7.7331
12.9292
6.8671
10.3312
12.0632
6.8671
11.1972
10.3312
12.0632
6.8671
6.001
11.1972
5.135
6.001
5.135
4.269
12.6002
10.6603
10.8681
11.4526
11.8512
11.4092
11.8078
9.7942
13.2392
13.4662
12.6192
7.7331
8.5991
8.3437
7.9451
9.7942
12.6192
13.4662
13.2392
9.7942
12.6002
9.7942
12.6002
7.404
6.001
6.001
4.5981
6.3301
7.404
12.5072
11.7341
3.593
2
-5.155
4.345
2.845
3.345
3.345
3.211
1.479
-2.155
0.345
-0.655
5.345
4.345
4.345
3.345
3.711
1.979
-2.155
-1.155
-4.155
-2.155
-4.155
-3.655
-1.155
-5.155
-0.655
-2.655
-3.655
-0.655
-0.655
0.345
0.345
-5.655
0.845
0.845
0.845
-1.155
2.345
1.845
1.845
1.845
0.345
3.345
1.845
2.345
0.845
2.345
-4.465
-3.345
-1.465
-5.0473
-5.7376
-1.2376
-0.5473
-2.465
-4.1919
-3.345
-3.1181
-1.275
-1.775
0.2373
0.9276
-3.845
-6.1919
-5.965
-5.1181
0.535
0.535
2.155
2.155
2.155
-0.275
2.965
0.535
-2.465
-2.465
4.8819
5.655
4.248
3.035
3
3
3
3
8
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-1
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1150
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
14
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
15
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BBDC3000000000000000000000000000000000000306000000000000000014000001F08100820000D28C19814320082C000108842215210800200002000000888818800880860328091319420002096008888071888C08E40000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
actinium;[1-[[2-[[2-amino-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]amino]-1-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]azanide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
actinium;[1-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]azanide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
actinium;[1-[[1-[[1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]azanide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
actinium;[1-[[1-[[1-azanyl-3-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-3-[4-[bis(fluoranyl)-phosphono-methyl]phenyl]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]azanide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
actinium;[1-[[2-[[2-amino-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]amino]-1-[4-[difluoro(phosphono)methyl]benzyl]-2-keto-ethyl]carbamoyl]-2-methyl-butyl]azanide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H33F4N4O9P2.Ac/c1-3-14(2)21(31)24(37)34-20(13-16-6-10-18(11-7-16)26(29,30)45(41,42)43)23(36)33-19(22(32)35)12-15-4-8-17(9-5-15)25(27,28)44(38,39)40;/h4-11,14,19-21,31H,3,12-13H2,1-2H3,(H2,32,35)(H,33,36)(H,34,37)(H2,38,39,40)(H2,41,42,43);/q-1;
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MDMSTCJOOKZUIC-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
910.193642
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H33AcF4N4O9P2-
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
910.530509
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N)[NH-].[Ac]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N)[NH-].[Ac]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
217
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
910.193642
46
4
0
4
0
0
0
0
2
12