Mrv0541 02231216402D          

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M  END
> <DATABASE_ID>
DB03081

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(C)=C(C(C)=C1C)S(=O)(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(C=C1)C(N)=N)C(=O)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m1/s1

> <INCHI_KEY>
InChIKey=ZOXOKTJHZSUHRJ-PKTZIBPZSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
62.429124142466016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
601.257019317

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H39N5O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[(2S)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]carbamoyl}-3-[(4-methoxy-2,3,6-trimethylbenzene)sulfonamido]propanoic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.476350260652523

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
601.714

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.752586022567227

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7166347637000015

> <JCHEM_PKA_STRONGEST_BASIC>
11.468469793558178

> <JCHEM_POLAR_SURFACE_AREA>
191.98000000000002

> <JCHEM_REFRACTIVITY>
168.65979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(2S)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]carbamoyl}-3-(4-methoxy-2,3,6-trimethylbenzenesulfonamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03081

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Crc200 (Chiron-Behring)

$$$$