Mrv1718010261720052D          

 56 59  0  0  1  0            999 V2000
   12.8973    4.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861    4.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4684    4.9270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7572    4.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0395    4.9160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0332    5.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445    6.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4621    5.7520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1734    6.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3283    4.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    5.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994    4.4871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9259    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2909    3.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    2.2553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2907    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7301    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423    2.4381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4063    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    2.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388    3.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    2.0524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7156    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    2.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5666    1.2476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2752    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    1.2275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7040    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    2.4950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1494    2.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    3.7424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4524    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    4.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    4.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    5.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    4.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    4.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3447    5.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    7.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    4.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    3.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    4.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    4.5071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4590    3.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907    4.9096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2023    5.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  5 10  1  6  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  6  0  0  0
 31 35  1  6  0  0  0
 35 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 40 39  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  4  0  0  0
 43 45  2  0  0  0  0
 46 45  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 46 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 53 52  1  0  0  0  0
 53 54  1  1  0  0  0
 55 53  1  0  0  0  0
 55 13  1  0  0  0  0
 55 56  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET01668

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@@H](O)C[C@@H](C)CC(C)=C[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-35(48)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)36(22-29)53-7/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>
ZQRSWRVAAABQEF-DUGRZSFISA-N

> <FORMULA>
C43H67NO12

> <MOLECULAR_WEIGHT>
790.004

> <EXACT_MASS>
789.466326601

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
85.99338234192447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14,23-trihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-25-methoxy-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>
2.45

> <JCHEM_LOGP>
4.9509936896666655

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.790294319064593

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955572455918482

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937095707399786

> <JCHEM_POLAR_SURFACE_AREA>
189.35999999999996

> <JCHEM_REFRACTIVITY>
210.86910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14,23-trihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-25-methoxy-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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01668

> <NAME>
15-O-Desmethyltacrolimus

$$$$