4499
  -OEChem-10051719143D

 52 53  0     1  0  0  0  0  0999 V2000
    2.1975    0.8553    0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -0.3856    1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    1.4611    2.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -1.4052   -0.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -2.5995    1.9478 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4359   -0.8420    2.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828    2.6716   -0.7372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -1.7569    1.4885 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9434    0.1755    0.3810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0180    1.3976    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    0.4903   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -0.9311   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    2.5652   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    1.6881   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    1.2501    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439   -1.8417    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -1.0269   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    3.8086   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745   -0.5552    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    2.0800   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    0.2236   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    0.6668    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -2.8583   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -2.0435   -2.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278   -2.9590   -2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508   -0.0718    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297    1.2775   -1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408   -1.3345    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -0.0825    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    3.5584   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -0.3207   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    4.6363    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    3.6833    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    4.0961   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    2.9392   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    2.3578   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340    1.2757   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -0.6930   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    1.6079    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -0.0994    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -3.5899   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -2.1174   -3.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -3.7488   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153   -0.4193   -0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111   -0.8543    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    0.8203    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    0.9509   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    2.2323   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    1.4537   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7774   -1.2667    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250   -2.3466    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036   -1.0941    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB00401

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VKQFCGNPDRICFG-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3

> <INCHI_KEY>
VKQFCGNPDRICFG-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O6

> <MOLECULAR_WEIGHT>
388.4144

> <EXACT_MASS>
388.16343651

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1473273506973095e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.700723424576445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.059797457666667

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.940312653262186

> <JCHEM_PKA_STRONGEST_BASIC>
-6.643216243013854

> <JCHEM_POLAR_SURFACE_AREA>
107.77

> <JCHEM_REFRACTIVITY>
104.90470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$