Mrv1652303192021322D          

 42 43  0  0  0  0            999 V2000
 9996.441210002.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.155910002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.872510002.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.587210002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.301910002.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.016510002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.872510003.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.491810003.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.542310003.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.441210001.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.582610001.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.011910002.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.297210002.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.297210001.7383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.011910001.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.726610001.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.726610002.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.731210002.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.731210003.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.445810002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7272 9994.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0140 9993.9118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.3008 9994.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3007 9995.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0140 9995.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7272 9995.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.586810000.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0127 9998.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0142 9993.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5863 9995.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5365 9994.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.0375 9995.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0129 9996.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3000 9996.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.2994 9997.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5865 9998.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5870 9998.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8731 9999.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.873610000.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.159610000.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.160210001.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.446810001.7367    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  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  0  0  0  0
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 13 14  1  0  0  0  0
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  1 17  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14 11  1  1  0  0  0
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  6 18  1  0  0  0  0
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 26 32  1  0  0  0  0
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 22 21  1  0  0  0  0
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 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003112

> <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-JMNLMPSZSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.85010438877624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-[(1E,3E,5E,7Z,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>
15Z-β,β-carotene-3R,3R'-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003112

> <GENERIC_NAME>
(3R,3'R,13-cis)-b,b-Carotene-3,3'-diol

$$$$