Mrv1909 01032022222D          

 53 55  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DB03913

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(O)=CC=C2C=C2C(=O)NC(=O)N=C12)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1

> <INCHI_KEY>
GEHSZWRGPHDXJO-NALJQGANSA-N

> <FORMULA>
C29H36N5O18P

> <MOLECULAR_WEIGHT>
773.5926

> <EXACT_MASS>
773.179295885

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.835699833131929

> <JCHEM_AVERAGE_POLARIZABILITY>
70.90403428267317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4S)-4-carboxy-4-[(2S)-2-{[hydroxy({[(2R,3S,4S)-2,3,4-trihydroxy-5-{8-hydroxy-2,4-dioxo-2H,3H,4H,10H-pyrimido[4,5-b]quinolin-10-yl}pentyl]oxy})phosphoryl]oxy}propanamido]butanamido]pentanedioic acid

> <JCHEM_LOGP>
-3.7293095076666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-5

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
3.110308356023018

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7776866106615556

> <JCHEM_PKA_STRONGEST_BASIC>
-5.978147192646389

> <JCHEM_POLAR_SURFACE_AREA>
368.54999999999995

> <JCHEM_REFRACTIVITY>
170.88020000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03913

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01381

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Coenzyme F420

> <SYNONYMS>
Coenzyme F(420); coenzyme γ-F420-2; F420; Factor F420; N-{N-[O-(7,8-didemethyl-8-hydroxy-5-deazariboflavin phospho)-(S)-lactyl]-γ-L-glutamyl}-L-glutamate

$$$$