Aurasperone D
  Mrv2104 06072104312D          

 41 46  0  0  0  0            999 V2000
   12.8983   -9.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8983   -8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158   -7.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158   -9.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290   -9.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3253   -8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0352   -7.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0423   -9.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7562   -9.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7487   -8.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4588   -7.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1764   -8.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1838   -9.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4736   -9.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0457  -10.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0336   -7.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6176   -7.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4515   -7.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7614  -10.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3378  -11.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3342  -10.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0510  -11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616  -11.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4795  -11.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583  -12.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7761  -13.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4847  -12.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2454  -13.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2148  -14.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5062  -14.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7869  -14.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9143  -12.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5170  -15.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1921  -11.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4756  -10.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6178  -10.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828   -9.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9031   -9.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9029  -10.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1929  -10.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4669   -9.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
 15 19  2  0  0  0  0
 19 23  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 27  1  0  0  0  0
 26 25  1  0  0  0  0
 25 22  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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
 14  9  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
  5  6  1  0  0  0  0
 28 32  2  0  0  0  0
  8 15  1  0  0  0  0
 30 33  1  0  0  0  0
  6  7  2  0  0  0  0
 24 34  1  0  0  0  0
  7 16  1  0  0  0  0
 19 35  1  0  0  0  0
  7 10  1  0  0  0  0
 21 36  1  0  0  0  0
  3 17  1  0  0  0  0
  1 37  1  0  0  0  0
  9  8  1  0  0  0  0
 13 38  1  0  0  0  0
 11 18  2  0  0  0  0
 36 39  1  0  0  0  0
  8  5  2  0  0  0  0
 35 40  1  0  0  0  0
  5  4  1  0  0  0  0
 37 41  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001670

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC2=C(C3=C(C(=O)C=C(C)O3)C(O)=C2C(O)=C1)C1=C(OC)C2=C(O)C3=C(OC(C)=CC3=O)C=C2C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3

> <INCHI_KEY>
DVSATZLPJVYIRI-UHFFFAOYSA-N

> <FORMULA>
C31H24O10

> <MOLECULAR_WEIGHT>
556.523

> <EXACT_MASS>
556.136946973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.426016109136718

> <JCHEM_AVERAGE_POLARIZABILITY>
56.9935410599207

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
5.312329836

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.027431659289517

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.418039850344955

> <JCHEM_PKA_STRONGEST_BASIC>
-4.303291476365138

> <JCHEM_POLAR_SURFACE_AREA>
140.98

> <JCHEM_REFRACTIVITY>
151.52529999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aurasperone D

> <JCHEM_VEBER_RULE>
0

$$$$