Mrv1909 10112218262D          

 30 37  0  0  0  0            999 V2000
    7.2399    2.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547    2.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884    2.7416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    2.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    2.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6345    0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7312   -0.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174   -2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554   -1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -1.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -0.6477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363   -0.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3543    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116   -0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4465    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8710    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360   -0.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563   -0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  9 24  1  0  0  0  0
 16 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17051

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC(=O)C2=C1C1=C3N(C4CCC(O4)N4C5=C(C=CC=C5)C2=C34)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)

> <INCHI_KEY>
OTPNDVKVEAIXTI-UHFFFAOYSA-N

> <FORMULA>
C24H15N3O3

> <MOLECULAR_WEIGHT>
393.402

> <EXACT_MASS>
393.111341355

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0850727130374231

> <JCHEM_AVERAGE_POLARIZABILITY>
41.47369153288419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8(13),9,11,20(25),21,23-nonaene-3,5-dione

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.757705139999999

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.03164782290816

> <JCHEM_PKA_STRONGEST_BASIC>
-4.413496896800181

> <JCHEM_POLAR_SURFACE_AREA>
65.25999999999999

> <JCHEM_REFRACTIVITY>
110.24810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17051

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SB-218078

> <SYNONYMS>
9,10,11,12-tetrahydro-9,12-epoxy-1h-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocine-1,3(2h)-dione; 9,12-epoxy-1h-diindolo(1,2,3-fg:3',2',1'-kl)pyrrolo(3,4-i)(1,6)benzodiazocine-1,3(2h)-dione, 9,10,11,12-tetrahydro-

> <SALTS>
SB-218078 hydrochloride

$$$$