Mrv0541 02231217472D          

 43 45  0  0  1  0            999 V2000
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   -1.6144    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4074    1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB04606

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCOC1=CC2=C(NC=C2C[C@@H](NS(=O)(=O)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1

> <INCHI_KEY>
UHMORXPPNXDKHY-LOSJGSFVSA-N

> <FORMULA>
C29H39N7O6S

> <MOLECULAR_WEIGHT>
613.728

> <EXACT_MASS>
613.268252705

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978312357511049

> <JCHEM_AVERAGE_POLARIZABILITY>
64.88805212407465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-2-ethanesulfonamido-3-(5-propoxy-1H-indol-3-yl)propanamido]pentanediamide

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
-0.3401836273318074

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.132338873741567

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.666271847872792

> <JCHEM_PKA_STRONGEST_BASIC>
11.377966380268688

> <JCHEM_POLAR_SURFACE_AREA>
222.34999999999997

> <JCHEM_REFRACTIVITY>
172.76979999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04606

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)

$$$$