Molecular Properties | |
SMILES: | C#C[C@]1(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](c2ccc3ccccc3c2)[C@@](F)(C#N)[C@@H]1C#N |
MW: | 560.0 |
Fraction sp3: | 0.26 |
HBA: | 9 |
HBD: | 4 |
Rotatable Bonds: | 8 |
TPSA: | 216.63 |
cLogP: | 3.0 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
gte_2_free_phos
phosphor
triple bond
Acid anhydrides and analogues
Phosphoric anhydrides
alkyl esters of S or P
S/PO3 groups
too many cyano Groups (>1)
di/triphosphate
Phosphoric acid
Phosphoric ester
triple_bond
ASH-IND-65ab4b99-6
0.625
ASH-IND-65ab4b99-3
0.505
ASH-IND-65ab4b99-14
0.422
ASH-IND-65ab4b99-15
0.375
ASH-IND-65ab4b99-12
0.336
ASH-IND-65ab4b99-10
0.319
ASH-IND-65ab4b99-1
0.278
ASH-IND-65ab4b99-16
0.277
ASH-IND-65ab4b99-11
0.272
ASH-IND-65ab4b99-9
0.265
ASH-IND-65ab4b99-2
0.264
ASH-IND-65ab4b99-7
0.260
ASH-IND-65ab4b99-8
0.256
MAR-TRE-423310b6-52
0.232
ASH-IND-65ab4b99-4
0.225
ASH-IND-65ab4b99-13
0.219
DRR-IMP-dff87f5e-2
0.215
MAK-UNK-7c9d1431-3
0.215
KEI-TRE-d5e2018a-73
0.210
KAD-UNI-877d7bed-17
0.200
TAT-ENA-80bfd3e5-17
0.193
NIM-UNI-13494739-7
0.193
MAR-TRE-9d18ae8c-28
0.193
MAR-TRE-92684b97-2
0.190
MAR-TRE-e86a56b5-77
0.189
KAD-UNI-877d7bed-15
0.189
WAR-XCH-b0339bbe-4
0.188
JUA-UNI-b93289a4-7
0.187
MAR-TRE-0fda4e82-65
0.187
ERI-UCB-ce40166b-11
0.187
AAR-UNI-c25c2f1e-21
0.186
DAN-MCD-50d01569-1
0.186
BRU-UNI-418e22dc-1
0.186
ALV-UNI-7ff1a6f9-47
0.186
JAR-KUA-672ec752-6
0.186
ALV-UNI-7ff1a6f9-46
0.186
ALP-POS-d7944b10-9
0.186
MAR-TRE-9d18ae8c-60
0.184
ALP-POS-ecbed2ba-11
0.182
MAT-POS-853c0ffa-5
0.182
MAT-POS-1d5ab790-1
0.182
VLA-UNK-e334495f-4
0.181
TAT-ENA-80bfd3e5-5
0.179
WAR-XCH-b0339bbe-5
0.179
DRR-IMP-db50bf6e-2
0.179
DAR-DIA-5ff57136-15
0.179
ERI-UCB-ce40166b-10
0.179
VIK-UNK-2b2cc3cc-1
0.178
MAT-POS-932d1078-6
0.178
THO-SYG-cc9e9a11-4
0.177
THO-SYG-cc9e9a11-8
0.177
UNK-UNK-2ede4078-20
0.176
JUA-UNI-a9dfaed1-7
0.176
TAM-UNI-d1c3dd9f-3
0.176
MIH-UNI-e573136b-12
0.176
NIR-THE-c331be7a-5
0.176
MAR-TRE-e86a56b5-25
0.175
MAR-TRE-f6f5f473-87
0.175
PET-UNK-6da3dcd8-6
0.175
MAR-UCB-195bc32d-40
0.174
GIA-UNK-7337c2f3-15
0.174
DRV-DNY-3e405af9-2
0.173
BRU-UNI-248b30bc-47
0.173
ALP-POS-bb8a3193-7
0.173
ALP-POS-c56c1477-1
0.173
BRU-THA-4b053743-1
0.173
BRU-UNI-248b30bc-9
0.172
DAR-DIA-6a508060-8
0.172
EDJ-MED-ee07cf00-5
0.171
OLE-CAR-5b17bec5-6
0.171
MAT-POS-40ad851a-4
0.171
BRU-UNI-418e22dc-3
0.171
ERI-UCB-ce40166b-3
0.171
MAT-POS-b5746674-73
0.171
PET-UNK-6da3dcd8-7
0.170
JOH-SUS-07b743f6-6
0.170
EDJ-MED-4138fde9-7
0.170
ALV-UNI-7ff1a6f9-45
0.170
COM-UCB-8c7d23dc-1
0.169
MAR-TRE-4b834d9a-75
0.169
ALP-POS-6479a3a9-1
0.169
ALP-POS-d7944b10-3
0.169
VLA-UCB-34f3ed0c-1
0.169
ALP-POS-c56c1477-2
0.169
PET-UNK-6da3dcd8-10
0.169
MAT-POS-5cd9ea36-6
0.169
MAT-POS-bf364d7a-9
0.169
MAT-POS-bf364d7a-10
0.169
MAT-POS-1a788f51-1
0.169
EDJ-MED-ee81482e-1
0.169
JAR-KUA-672ec752-12
0.168
MAR-TRE-f6f5f473-32
0.168
MIK-ENA-5d9157e9-1
0.168
MIK-ENA-5d9157e9-2
0.168
EDJ-MED-7e491f08-1
0.168
ALP-POS-ecbed2ba-4
0.168
PET-UNK-2337ec19-1
0.168
PET-UNK-2337ec19-2
0.168
PET-UNK-2337ec19-3
0.168
PET-UNK-2337ec19-4
0.168