HAZ
  Mrv0541 02241213422D          

 35 38  0  0  0  0            999 V2000
   -6.8720   -1.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575   -0.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141   -1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430   -1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -0.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852   -1.5219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    0.1281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -1.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.6341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1194    2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -0.9164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7017    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -0.2844    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    2.6983    0.4908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1680    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    2.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7929    1.4093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0751    2.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    1.4093    0.0000 H   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
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  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 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  6  0  0  0
 20 28  1  0  0  0  0
 20 32  1  0  0  0  0
 31 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 27 25  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  6  0  0  0
M  CHG  2  25  -1  27   1
M  END
> <DATABASE_ID>
DB07882

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12O[C@]1(C)CC[C@]1([H])[C@]2(C)CCC[N@+]1([O-])CC(=O)NC1=CC=C(NC(=O)CCCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,22+,23+,24-,27+/m1/s1

> <INCHI_KEY>
VFIZFTGABDUGCF-UPVHCHBVSA-N

> <FORMULA>
C24H33N3O6

> <MOLECULAR_WEIGHT>
459.5353

> <EXACT_MASS>
459.236935803

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987097150001352

> <JCHEM_AVERAGE_POLARIZABILITY>
48.557044455822094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1aR,3aR,4S,7aS,7bS)-4-({[4-(4-carboxybutanamido)phenyl]carbamoyl}methyl)-1a,7a-dimethyl-decahydrooxireno[2,3-f]quinolin-4-ium-4-olate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.074959227884542

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.984515690308529

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.120112618012558

> <JCHEM_PKA_STRONGEST_BASIC>
2.6956306167731383

> <JCHEM_POLAR_SURFACE_AREA>
131.09

> <JCHEM_REFRACTIVITY>
123.51059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07882

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID

$$$$