Mrv1572004081603132D          

 44 50  0  0  0  0            999 V2000
   -0.0758    2.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727   -1.2654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937    1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    1.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -2.4781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4421   -0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    0.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632    0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -3.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9727   -1.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -3.7289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7138   -0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -3.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4045   -2.4781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1010    2.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    1.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    1.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -3.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -4.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   -3.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909   -0.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909   -1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7646   -2.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    4.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    3.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    4.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264    2.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  1  0  0  0
  6 10  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9 12  1  0  0  0  0
 10  7  2  0  0  0  0
 11 15  2  0  0  0  0
 12  8  2  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 17 13  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  2  0  0  0  0
 27  3  2  0  0  0  0
 28 19  1  0  0  0  0
 29 22  1  0  0  0  0
 13 30  1  6  0  0  0
 17 31  1  1  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 20 34  1  6  0  0  0
 35 25  2  0  0  0  0
 36 28  2  0  0  0  0
 21 37  1  1  0  0  0
 38 33  1  0  0  0  0
 39 32  1  0  0  0  0
 40 37  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 29  1  0  0  0  0
 44 29  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
 11  2  1  0  0  0  0
 14 18  1  0  0  0  0
 32 23  2  0  0  0  0
 24 33  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04882

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC(CO)NN1C(=O)C2=C3C(NC4=C3C=CC(O)=C4)=C3N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C4=C(C=CC(O)=C4)C3=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25+,26-,29-/m1/s1

> <INCHI_KEY>
QMVPQBFHUJZJCS-NTKFZFFISA-N

> <FORMULA>
C29H28N4O11

> <MOLECULAR_WEIGHT>
608.56

> <EXACT_MASS>
608.175457738

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
61.926598747868425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-[(1,3-dihydroxypropan-2-yl)amino]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-1.2619505233333337

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.42577471606581

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.816473224848831

> <JCHEM_PKA_STRONGEST_BASIC>
2.440102275992942

> <JCHEM_POLAR_SURFACE_AREA>
241.19999999999996

> <JCHEM_REFRACTIVITY>
161.73020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-[(1,3-dihydroxypropan-2-yl)amino]-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04882

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Edotecarin

> <SYNONYMS>
E'dotecarine; Edotecarin; Edotecarina; Edotecarinum

$$$$