Mrv0541 07091309152D          

 57 60  0  0  0  0            999 V2000
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    1.1954   -2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6752   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    2.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409    0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4461    1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6931   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5780   -2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0895    0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0965   -4.3336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2515   -1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451   -3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0500    1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    1.0339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0223    1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    1.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -5.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -1.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -2.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -3.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    2.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7034    0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3176    1.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1172    0.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00390

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12OC(O)(C(C)CC1OC)C(=O)C(=O)N1CCCCC1C(=O)OC(C(C)C(O)CC(=O)C(CC=C)\C=C(C)/CC(C)C[C@@H]2OC)C(\C)=C\C1CC[C@H](O)C(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(53-7)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(48)22-29/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18-,26-20+/t25?,27?,28?,29?,30?,31?,32-,33?,35?,36-,37?,38?,39+,43?/m0/s1

> <INCHI_KEY>
VHOPGJHKSPGXIZ-BDWLBPCDSA-N

> <FORMULA>
C43H67NO12

> <MOLECULAR_WEIGHT>
789.9916

> <EXACT_MASS>
789.466326613

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011066524327923934

> <JCHEM_AVERAGE_POLARIZABILITY>
85.9819086082473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(18Z,23S,24R)-12-[(1E)-1-[(4S)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
4.9509936896666655

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.831621101174811

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955575875421065

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9370957073997834

> <JCHEM_POLAR_SURFACE_AREA>
189.35999999999993

> <JCHEM_REFRACTIVITY>
210.86910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00390

> <NAME>
31-O-Demethyltacrolimus

$$$$