Mrv1909 11202021262D          

 41 42  0  0  0  0            999 V2000
    7.0539    0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0566    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7692    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7677   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410   -0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803   -0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7404    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0602    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3769    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7714   -1.0264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4844   -1.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449   -1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306   -1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449   -0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135   -0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862   -0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860   -0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218   -0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  2  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 11  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15914

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1

> <INCHI_KEY>
DMASLKHVQRHNES-FKKUPVFPSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.887

> <EXACT_MASS>
552.433116423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.131094548612596e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
72.68057719154075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol

> <ALOGPS_LOGP>
9.08

> <JCHEM_LOGP>
9.737362572999999

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089784856860705

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
193.28130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen L-carnitine (+)-tartrate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15914

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cryptoxanthin

> <SYNONYMS>
beta-Cryptoxanthin; Cryptoxanthine; Cryptoxanthol; Kryptoxanthin; Neocryptoxanthin

$$$$