Mrv1909 01102015332D          

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M  END
> <DATABASE_ID>
DB04269

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CNC(=O)\C=C\[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C(=O)[C@H](CCCNC(N)=N)NC2=O)NC=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1

> <INCHI_KEY>
CDWXSPKJKIUEQF-BIXWYCRZSA-N

> <FORMULA>
C36H45N9O8

> <MOLECULAR_WEIGHT>
731.798

> <EXACT_MASS>
731.339109461

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9967918419218489

> <JCHEM_AVERAGE_POLARIZABILITY>
73.16560577375242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,7R,10S,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]formamide

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-1.3554396299900642

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.465193930583082

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498394713326846

> <JCHEM_PKA_STRONGEST_BASIC>
11.936422165473024

> <JCHEM_POLAR_SURFACE_AREA>
265.01

> <JCHEM_REFRACTIVITY>
202.63989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04269

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01047

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclotheonamide A

$$$$