Mrv0541 04191212132D          

 37 40  0  0  1  0            999 V2000
   12.3382   -8.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -8.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6322   -8.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071   -8.4690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9175   -8.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0570   -8.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8854   -6.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7824   -8.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   -8.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1875   -7.1810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3299   -7.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4883   -7.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6124   -7.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4610   -6.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1877   -8.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7757   -8.0333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8811   -5.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7631   -7.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4820   -8.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2124   -9.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9616   -8.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3067   -8.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4947   -9.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3516   -9.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663   -9.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7799   -9.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423   -9.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2116   -9.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0361   -9.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   -7.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446   -6.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446   -8.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301   -7.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301   -8.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455   -6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -7.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454   -8.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
 10  7  1  1  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10 15  1  0  0  0  0
 11  1  2  0  0  0  0
 12  2  2  0  0  0  0
 13  7  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16  6  1  1  0  0  0
 17  7  2  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
  4 20  1  1  0  0  0
 21  3  1  0  0  0  0
 22  3  1  0  0  0  0
 23 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 23  1  0  0  0  0
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 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 28 29  1  0  0  0  0
 10 14  1  0  0  0  0
  9 30  1  0  0  0  0
 31 30  2  0  0  0  0
 32  9  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 35  1  0  0  0  0
 37 34  1  0  0  0  0
 37 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00616

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21-,23-,24+/m0/s1

> <INCHI_KEY>
ZTWZVMIYIIVABD-OEMFJLHTSA-N

> <FORMULA>
C29H41NO7

> <MOLECULAR_WEIGHT>
515.6383

> <EXACT_MASS>
515.288302671

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9980757523983285

> <JCHEM_AVERAGE_POLARIZABILITY>
57.308769407671356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1s,4s)-4-{1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.679150365000001

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.236390919723494

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.285086431485332

> <JCHEM_PKA_STRONGEST_BASIC>
0.4841554683710784

> <JCHEM_POLAR_SURFACE_AREA>
111.16

> <JCHEM_REFRACTIVITY>
138.15810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00616

> <SECONDARY_ACCESSION_NUMBERS>
APRD00027

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Candoxatril

> <SYNONYMS>
[4(S)-cis]-4-[[[1-[3-[(2,3-dihydro-1H-Indeb5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl]carbonyl]amino]cyclohexanecarboxylic acid; 4-({1-[(S)-2-(indan-5-yloxycarbonyl)-3-(2-methoxy-ethoxy)-propyl]-cyclopentanecarbonyl}-amino)-cyclohexanecarboxylic acid; Candoxatril

$$$$