Mrv1909 07252215332D          

 37 42  0  0  0  0            999 V2000
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   -1.3159   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213    0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -2.8170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -3.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301   -2.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -3.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -2.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -0.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -2.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -2.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -2.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -1.2653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -1.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714    1.1446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    2.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    2.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332    1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7186    0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622    3.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
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  2 11  1  0  0  0  0
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  3 18  1  0  0  0  0
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  8 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16846

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCCN(CC1)C1=NC2=C(C=C1)C(=O)C(C(=O)NCC1=NC=C(C)N=C1)=C1SC3=CC=CC=C3N21

> <INCHI_IDENTIFIER>
InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)

> <INCHI_KEY>
XGPBJCHFROADCK-UHFFFAOYSA-N

> <FORMULA>
C27H27N7O2S

> <MOLECULAR_WEIGHT>
513.62

> <EXACT_MASS>
513.194694311

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9545335420703636

> <JCHEM_AVERAGE_POLARIZABILITY>
56.46289292183185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-8-oxo-11-thia-1,3-diazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,9,12,14,16-heptaene-9-carboxamide

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.424209105666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.341316515548353

> <JCHEM_PKA_STRONGEST_BASIC>
8.322019923199795

> <JCHEM_POLAR_SURFACE_AREA>
94.55999999999999

> <JCHEM_REFRACTIVITY>
155.10699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-cyano-4-[(2-methoxyethyl)amino]pyridin-2-yl}-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16846

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pidnarulex

$$$$