Mrv0541 02231214332D          
 
 45 48  0  0  1  0            999 V2000
    7.3427  -14.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717  -14.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571  -13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2006  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2006  -14.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4861  -13.8603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9151  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296  -15.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6296  -14.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9151  -13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0586  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0586  -14.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -13.8603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0571  -16.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861  -16.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151  -16.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -16.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7864  -13.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7864  -15.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4979  -15.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7862  -16.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1939  -15.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8979  -15.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5978  -15.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2998  -15.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0006  -15.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7022  -15.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032  -15.5067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1047  -15.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032  -16.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6773  -16.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1062  -16.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861  -13.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728  -13.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1952  -13.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296  -13.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -13.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6220  -12.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510  -12.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296  -15.9229    0.0000 O   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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  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
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 11 21  1  0  0  0  0
 15 22  2  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 10 38  1  6  0  0  0
 10 39  1  1  0  0  0
  9 40  1  6  0  0  0
 13 41  1  6  0  0  0
 18 42  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 12 45  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3952

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1

> <INCHI_KEY>
AHEVKYYGXVEWNO-UEPZRUIBSA-N

> <FORMULA>
C29H38N4O10

> <MOLECULAR_WEIGHT>
602.6328

> <EXACT_MASS>
602.258793456

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
62.87541329559511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-[({[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracen-2-yl]formamido}methyl)amino]-2-aminohexanoic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-8.298649102806456

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.5830571712574284

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4019689064642926

> <JCHEM_PKA_STRONGEST_BASIC>
9.498336165371285

> <JCHEM_POLAR_SURFACE_AREA>
242.98

> <JCHEM_REFRACTIVITY>
154.50959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lymecycline

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3952

> <NAME>
Lymecycline

> <CAS>
992-21-2

> <SYNONYMS>
(+)-N-(5-Amino-5-carboxypentylaminomethyl)-4-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxonaphthacene-2-carboxamide; 7-Chlorotetracycline; Chlorotetracycline; Chlortetracyclin; Chlortetracycline; Chlortetracyclinium chloride; CLTC; Eficiclina; Limeciclina; Lymecyclinum; N(2)-(((+)-5-Amino-5-carboxypentylamino)methyl)tetracycline; N-Lysinomethyltetracycline; N6-((4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamido)methyl)lysine; Tetracycline-L-methylene lysine; Tetracycline-L-methylenelysine; Tetralisal; Tetralysal

> <TYPES>
Organic Compound; Drug; Anti-Bacterial Agent; Metabolite; Antiprotozoal Agent; Synthetic Compound; Tetracycline

$$$$