Mrv1533007131513272D          

 37 39  0  0  1  0            999 V2000
    1.8997    1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    0.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7740    0.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7983    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    0.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3694   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    0.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7740   -0.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7983    1.6034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174   -1.6966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    1.6034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    0.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -1.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319   -0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    1.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -1.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -0.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -0.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    1.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 21  1  1  1  0  0  0
 21  7  1  0  0  0  0
 21 14  1  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23  9  1  0  0  0  0
 24 20  2  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 15 25  1  1  0  0  0
 26 10  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31 20  1  0  0  0  0
 21 32  1  6  0  0  0
 22 33  1  1  0  0  0
  7 35  1  1  0  0  0
  8 36  1  1  0  0  0
 15 37  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018114

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(O)C=CC(Cl)=C1[C@@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31);1H/t7-,8-,15-,21-,22-;/m0./s1

> <INCHI_KEY>
CBHYYLPALVVVEY-MRFRVZCGSA-N

> <FORMULA>
C22H24Cl2N2O8

> <MOLECULAR_WEIGHT>
515.34

> <EXACT_MASS>
514.0909711

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.68917849546823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid hydrochloride

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-4.7289835064676735

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.394296039473403

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8531927611000194

> <JCHEM_PKA_STRONGEST_BASIC>
13.574617093724848

> <JCHEM_POLAR_SURFACE_AREA>
182.60999999999999

> <JCHEM_REFRACTIVITY>
129.92969999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bio-mycin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chlortetracycline hydrochloride

> <CAS>
64-72-2

> <SYNONYMS>
(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride; Alexomycin

$$$$