Mrv1909 12161914482D          

 44 45  0  0  0  0            999 V2000
   -1.4098    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    1.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113    0.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -3.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.8877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5888   -2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028   -2.8778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8620   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -2.0627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4098   -1.6503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8522   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028   -0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    1.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    2.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.0627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4098   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    2.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888   -2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267   -0.4129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3057   -3.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267   -2.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -1.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -3.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    2.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531    3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793    2.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057    3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
 16  1  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
 26  3  1  0  0  0  0
 20  4  2  0  0  0  0
  8  5  1  0  0  0  0
  7  6  1  0  0  0  0
 23  7  2  0  0  0  0
 13  8  1  0  0  0  0
 22  8  2  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 33  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  1  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 27 12  2  0  0  0  0
 30 12  1  0  0  0  0
 21 13  2  0  0  0  0
 35 13  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  6  0  0  0
 29 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  6  0  0  0
 18 25  1  0  0  0  0
 18 32  1  1  0  0  0
 19 21  1  0  0  0  0
 28 19  2  0  0  0  0
 24 28  1  0  0  0  0
 24 34  1  1  0  0  0
 25 29  1  0  0  0  0
 29 37  1  6  0  0  0
 38 32  1  0  0  0  0
 39 34  1  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12442

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1

> <INCHI_KEY>
KUFRQPKVAWMTJO-LMZWQJSESA-N

> <FORMULA>
C32H48N4O8

> <MOLECULAR_WEIGHT>
616.7455

> <EXACT_MASS>
616.347214532

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9729604356571565

> <JCHEM_AVERAGE_POLARIZABILITY>
66.38588932042863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.8524112903333325

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.921132151345398

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.775142935913035

> <JCHEM_PKA_STRONGEST_BASIC>
8.556125326392038

> <JCHEM_POLAR_SURFACE_AREA>
169.51999999999998

> <JCHEM_REFRACTIVITY>
172.37929999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1,3,4-thiadiazole-2-thiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12442

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Alvespimycin

> <SYNONYMS>
17-(dimethylaminoethylamino)-17-demethoxygeldanamycin; 17-DMAG; Alvespimycin; DMAG

> <SALTS>
Alvespimycin hydrochloride

$$$$