4474
  -OEChem-10051719193D

 64 66  0     1  0  0  0  0  0999 V2000
    1.0592    0.7450    1.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    0.5242    0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    1.0110    3.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -0.1161   -1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -3.9528   -2.3057 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5748   -1.8129   -2.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    2.6807   -0.8263 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -0.9805    1.5624 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2159   -2.7688   -2.0659 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2096    0.4750    0.7747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9749    1.3356    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0666    1.0285   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.9334    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    2.3712    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    2.0668   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    1.0160    2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -1.1944   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -1.9806    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    3.2519    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    0.4052   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    2.6517   -2.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    0.1377    2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    0.4125    3.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -2.5025   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -3.2888    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626   -0.9480    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -3.5497   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    0.0812   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -2.2544    2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.7101   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524    0.4062   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -0.0394    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150    1.6636   -1.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    1.3597   -1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497    1.9885   -2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.4952    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453    3.4533   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -0.3716   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -1.7932    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    3.0752   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    3.1266    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    4.3052    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    2.4429   -3.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    2.2672   -2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    3.7386   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -0.0310    3.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    1.0565    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.4414    3.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    1.2697    3.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -4.1038    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -0.7838    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -1.9116    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -4.5809   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -2.3368    2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083   -2.4012    2.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -3.0910    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402    0.4645   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525   -0.0818   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8688    0.1228    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3510   -1.1159    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0118    0.4570   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958    2.1524   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    1.6036   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    2.7289   -3.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 37  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 38  1  0  0  0  0
 18 25  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 33  1  0  0  0  0
 30 57  1  0  0  0  0
 31 34  2  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 35  2  0  0  0  0
 33 62  1  0  0  0  0
 34 35  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
DB00622

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3

> <INCHI_KEY>
ZBBHBTPTTSWHBA-UHFFFAOYSA-N

> <FORMULA>
C26H29N3O6

> <MOLECULAR_WEIGHT>
479.525

> <EXACT_MASS>
479.205635675

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9256354734602528

> <JCHEM_AVERAGE_POLARIZABILITY>
50.06958415346097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.558611921333333

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.968226959910965

> <JCHEM_PKA_STRONGEST_BASIC>
8.095074172739217

> <JCHEM_POLAR_SURFACE_AREA>
111.00999999999999

> <JCHEM_REFRACTIVITY>
133.7922

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$