Mrv1909 12181903352D          

 38 40  0  0  1  0            999 V2000
    5.3316    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    0.5439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1870    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    0.5734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6159    1.3984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3305    1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    0.1607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0448    0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    2.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    2.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    2.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    2.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    2.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    1.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    0.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -0.6641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -0.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   -0.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -1.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -0.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    2.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  2  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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  2 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 16 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 18 27  1  0  0  0  0
 17 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 31  1  1  0  0  0
 10 32  1  1  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 15 38  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002125

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12CC3=C(CN(C)OC)C=CC(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N3O8.ClH/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33;/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33);1H/t11-,13-,18-,24-;/m0./s1

> <INCHI_KEY>
APPRLAGZQKOUFL-FIPJBXKNSA-N

> <FORMULA>
C24H30ClN3O8

> <MOLECULAR_WEIGHT>
523.97

> <EXACT_MASS>
523.1721426

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2924061506730845

> <JCHEM_AVERAGE_POLARIZABILITY>
49.45464524113555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-{[methoxy(methyl)amino]methyl}-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-3.0651520566519834

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.445707368481895

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.305013701653303

> <JCHEM_PKA_STRONGEST_BASIC>
8.68717913071451

> <JCHEM_POLAR_SURFACE_AREA>
173.85999999999999

> <JCHEM_REFRACTIVITY>
127.60649999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,4-dihydroxy-5-isopropylphenyl)-4-(1-methylindol-5-yl)-2H-1,2,4-triazol-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002125

> <NAME>
Sarecycline hydrochloride

> <DRUG_DRUGBANK_ID>
DB12035

> <DRUG_NAME>
Sarecycline

> <CAS_NUMBER>
1035979-44-2

> <UNII>
36718856JR

$$$$