Mrv1909 12161914492D          

 45 45  0  0  0  0            999 V2000
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   -0.6158    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    0.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -3.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -3.1523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3827   -3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -3.1424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6559   -3.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -2.3273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6158   -1.9149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6462   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -0.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    1.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911    2.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -2.3273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6158   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -1.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327   -0.6775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0996   -3.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327   -2.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3327    2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7854    2.6359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117    3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
 17  2  1  0  0  0  0
  3  5  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 27  4  1  0  0  0  0
 21  5  2  0  0  0  0
  9  6  1  0  0  0  0
  8  7  1  0  0  0  0
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 14  9  1  0  0  0  0
 23  9  2  0  0  0  0
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 13 16  1  0  0  0  0
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 31 13  1  0  0  0  0
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 39 33  1  0  0  0  0
 40 35  1  0  0  0  0
 27 41  1  0  0  0  0
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 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002385

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.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.ClH/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);1H/b11-9-,19-10+,21-16+;/t18-,20+,25+,26+,28-,30+;/m1./s1

> <INCHI_KEY>
DFSYBWLNYPEFJK-IHLRWNDRSA-N

> <FORMULA>
C32H49ClN4O8

> <MOLECULAR_WEIGHT>
653.21

> <EXACT_MASS>
652.3238923

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <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 hydrochloride

> <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>
DBSALT002385

> <NAME>
Alvespimycin hydrochloride

> <DRUG_DRUGBANK_ID>
DB12442

> <DRUG_NAME>
Alvespimycin

> <CAS_NUMBER>
467214-21-7

> <UNII>
612K359T69

$$$$