Mrv0541 04191212162D          

 35 38  0  0  1  0            999 V2000
   11.1613   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469   -9.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758   -9.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047   -9.9634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0192   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0192  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337  -10.7884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7337   -9.9634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4481   -9.5509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4481  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626   -9.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613   -8.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4481   -8.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337   -9.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047   -9.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337  -11.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7336   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771   -9.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0192  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4481  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5915  -10.7884    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
 15 20  1  6  0  0  0
 14 21  1  6  0  0  0
 10 22  1  6  0  0  0
 13 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 18 28  1  0  0  0  0
  4 29  1  0  0  0  0
  8 30  2  0  0  0  0
 12 31  1  0  0  0  0
 16 32  2  0  0  0  0
 17 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01017

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=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/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1

> <INCHI_KEY>
DYKFCLLONBREIL-KVUCHLLUSA-N

> <FORMULA>
C23H27N3O7

> <MOLECULAR_WEIGHT>
457.4764

> <EXACT_MASS>
457.184900233

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.18665457607824956

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8351262382862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-2.5646141275826806

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.656812410333111

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.239092289159729

> <JCHEM_PKA_STRONGEST_BASIC>
8.829196196691345

> <JCHEM_POLAR_SURFACE_AREA>
164.63000000000002

> <JCHEM_REFRACTIVITY>
122.54019999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01017

> <SECONDARY_ACCESSION_NUMBERS>
APRD00547

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Minocycline

> <SYNONYMS>
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide; 7-Dimethylamino-6-demethyl-6-deoxytetracycline; Minociclina; Minociclinum; Minocyclin; Minocycline; Minocyclinum; Minomycin

> <PRODUCTS>
Amzeeq; Arestin; Arestin Microspheres; Ava-minocycline; Dom-minocycline Capsules; Dynacin; Enca 100mg; Enca 50mg; Minocin; Minocin Cap 100mg; Minocin Cap 50mg; Minocin Kit; Minocycline; Minocycline Hydrochloride; Minocycline hydrochloride; Minocycline-100; Minocycline-50; Minolira; Minolira Extended Release; Mylan-minocycline; Nu-minocycline; PHL-minocycline; PMS-minocycline; Ran-minocycline; Ratio-minocycline; Riva-minocycline; Riva-minocycline 50 mg; Sandoz Minocycline; Solodyn; Teva-minocycline; Ximino; Zilxi

> <INTERNATIONAL_BRANDS>
Aknemin; Apo-Minocycline; Klinomycin; Minoderm; Minopen; Minox; Minoz; Vectrin

> <SALTS>
Minocycline hydrochloride

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