Mrv1652303192021322D          

 42 43  0  0  0  0            999 V2000
 9996.1160 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.830410000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5449 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.259310000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9738 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.688210000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4029 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.116910000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8310 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.545010000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2611 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.975210000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6892 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.403210000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.1173 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.0695 9998.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.0191 9998.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.117310001.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.977610001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6892 9998.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8310 9998.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.259310000.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.548810001.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.834310000.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.834310000.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.5488 9999.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.263310000.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.263310000.8448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.401510000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6870 9999.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.686910001.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.401310000.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.664410001.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.162310002.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.116510002.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.687610004.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.401610003.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.687110003.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.972610003.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.972710002.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.687110002.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.401610002.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 25  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 28 19  1  1  0  0  0
 24 18  1  0  0  0  0
  1 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 31 41  1  0  0  0  0
 40 33  1  0  0  0  0
 40 34  1  0  0  0  0
 38 36  1  6  0  0  0
 42 35  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003146

> <DATABASE_NAME>
bmdb

> <SMILES>
C/C(/C=C/C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(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/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t35-,36-/m1/s1

> <INCHI_KEY>
JKQXZKUSFCKOGQ-IOAZSAMTSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.8714

> <EXACT_MASS>
568.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.50649378726206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
8.350644046

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7887548611967236

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
194.95080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003146

> <GENERIC_NAME>
(3R,3'R,9-cis)-b,b-Carotene-3,3'-diol

$$$$