Mrv1652303192021322D          

 42 43  0  0  0  0            999 V2000
 9992.9691 9999.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6835 9999.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4000 9999.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1144 9999.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8288 9999.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5432 9999.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2576 9999.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9720 9999.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6864 9999.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5114 9999.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2249 9999.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9406 9999.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6541 9999.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3697 9999.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0834 9999.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.7969 9999.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.5125 9999.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.2262 9999.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.150110000.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.199810000.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.2262 9997.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.0866 9997.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.796910000.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.940610000.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.257610000.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.400010000.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.020410000.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.070610000.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9691 9997.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1115 9997.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5403 9999.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8259 9999.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8259 9998.2644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9991.5403 9997.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2547 9998.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2547 9999.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.6567 9999.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.9423 9999.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.9423 9998.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.6567 9997.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.3712 9998.2644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.3712 9999.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  1 36  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 33 30  1  1  0  0  0
 35 29  1  0  0  0  0
 18 38  1  0  0  0  0
 37 19  1  0  0  0  0
 37 20  1  0  0  0  0
 41 22  1  6  0  0  0
 39 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003240

> <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-RFVVUROPSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.60133697881778

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-[(1E,3E,5E,7E,9Z,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>
194.95080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13Z-β,β-carotene-3R,3R'-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003240

> <GENERIC_NAME>
(3R,3'R,15-cis)-b,b-Carotene-3,3'-diol

$$$$