Mrv1909 03022015342D          

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    2.0544    1.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    0.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6705   -0.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8809   -0.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5143    1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694    0.7090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156    1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045    2.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677    0.3718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256   -0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -0.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    0.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    0.8495    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3868    0.4369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5302    0.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4684   -0.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -0.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328   -0.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    1.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5136   -0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0254   -2.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14761

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1

> <INCHI_KEY>
RWWYLEGWBNMMLJ-YSOARWBDSA-N

> <FORMULA>
C27H35N6O8P

> <MOLECULAR_WEIGHT>
602.585

> <EXACT_MASS>
602.225399109

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000589897388269339

> <JCHEM_AVERAGE_POLARIZABILITY>
59.71809275989246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.007206492000001

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.140645473906023

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.234209703292146

> <JCHEM_PKA_STRONGEST_BASIC>
0.6479240250511156

> <JCHEM_POLAR_SURFACE_AREA>
203.55

> <JCHEM_REFRACTIVITY>
161.80870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl cyclopropanecarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14761

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Remdesivir

> <SYNONYMS>
Remdesivir; Remdésivir; Remdesivirum

$$$$