53382716
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12.5738
5.6742
6.4404
2.7765
2.2588
8.8621
9.0982
4.4495
8.2133
9.9584
10.8302
6.1225
6.3813
5.1566
4.7083
7.3473
6.9886
5.5743
3.915
3.4836
8.1724
9.0308
8.1724
3.2247
7.3064
5.933
9.0824
7.2903
9.0904
8.1884
2
9.9622
10.834
11.702
9.97
11.7058
9.9738
10.8418
5.8853
6.5418
4.6487
5.4186
4.1212
7.0373
7.7857
7.2986
7.5255
6.6786
5.9729
5.1758
4.2924
3.4231
3.5375
8.6737
9.5376
9.3879
3.2788
3.8424
5.3342
6.0935
6.5319
9.6157
6.7498
8.186
10.4941
1.4011
1.8395
2.5989
11.3659
12.2377
9.4318
9.4381
10.8441
5.2908
-4.3315
-1.2443
-1.7619
-3.6938
-1.5202
2.3042
-2.2102
-3.3832
0.8008
2.2975
-2.6585
-3.6244
-2.9173
-1.2443
-3.8832
-2.1585
-0.7443
-0.6355
-2.469
-2.2443
-3.9592
-1.2443
-3.435
-0.7443
-5.2975
-0.7374
0.2972
0.3042
0.825
-4.6597
1.8008
3.2975
3.7941
3.8008
4.7941
4.8008
5.2975
-2.0857
-4.2233
-3.2729
-3.4792
-1.4436
-4.4202
-4.3216
-2.6954
-1.8485
-1.6216
-0.2693
-0.2693
-0.1436
-0.2581
-1.1274
-4.466
-4.3163
-3.4524
-4.0526
-3.489
-5.4579
-5.8963
-5.137
-1.0536
0.601
1.445
0.4888
-4.4992
-5.2586
-4.8202
1.9854
3.4821
3.4929
5.1129
5.9174
6
5
5
8
8
8
8
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8
8
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8
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8
12
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15
23
23
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
804
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371F07BB900000000000000000000000000000000000000306000000000000000014000001F00100000000D3CE1980E33C683C004008802255250028208002522000888014E6CC88E2636C4B59F873968EEF613D8E9A7BCC8208E00400040000800000080008000100000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyethanoyl)-4,7,10-trimethyl-11-oxidanylidene-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
1-(3-fluorophenyl)-3-[(4S,7S,8S)-11-keto-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C27H35FN4O6/c1-17-13-32(25(33)16-36-4)18(2)15-38-23-10-9-21(12-22(23)26(34)31(3)14-24(17)37-5)30-27(35)29-20-8-6-7-19(28)11-20/h6-12,17-18,24H,13-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
ZQFWKBSGTDYKBN-LLJLJFOGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
2.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
530.254063
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C27H35FN4O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
530.588403
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CC1CN(C(COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(CC1OC)C)C)C(=O)COC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
109
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
530.254063
38
3
3
0
0
0
0
0
1
3