# compounds

name: 9677
definition_checksum: b945edd8c8feb1b637ca855c7c94f64d
format: sdf
definition:
9677
  Mrv0541 02241214202D          

 31 34  0  0  1  0            999 V2000
    7.1363   -0.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945   -1.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -2.4506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0994   -1.6256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -2.8631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6704   -2.4506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -1.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8800   -2.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -2.8687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3615   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -4.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -3.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -4.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634    1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0707    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3270    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1343    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3906    3.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1978    3.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4542    4.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  6  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08804

> <SMILES>
CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1

> <INCHI_KEY>
InChIKey=JKWKMORAXJQQSR-MOPIKTETSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.64781569663961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
428.329045274

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H44O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl decanoate

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
7.31901809

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MASS>
428.6472

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.278885236855587

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7260392123281445

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
125.94009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl decanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08804

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Nandrolone decanoate

> <SYNONYMS>
19-nortestosterone decanoate; Nandrolone 17β-decanoate

> <BRANDS>
Deca-Durabol; Deca-Durabolin; Retabolil

$$$$


name: 5105
definition_checksum: ce850fe379e2ae11413e5e566c40c454
format: sdf
definition:
5105
  Mrv0541 02241214202D          

 25 26  0  0  0  0            999 V2000
    5.2224    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  2  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08806

> <SMILES>
CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)

> <INCHI_KEY>
InChIKey=SMTZFNFIKUPEJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26218922025028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
348.204907394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}carbamoyl)methyl acetate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.3130373466666667

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
348.4366

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.878283416135496

> <JCHEM_PKA_STRONGEST_BASIC>
8.828420921346199

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
96.31859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
roxatidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08806

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Roxatidine acetate

> <SYNONYMS>
Aceroxatidine; Roxatidina

> <BRANDS>
Roxit

> <SALTS>
Roxatidine acetate hydrochloride

$$$$


name: 44112
definition_checksum: ee6956efd173d21e0c95835302a7fd9d
format: sdf
definition:
44112
  Mrv0541 02241214202D          

 28 30  0  0  1  0            999 V2000
    5.2224    0.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -2.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08807

> <SMILES>
CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3

> <INCHI_KEY>
InChIKey=UUOJIACWOAYWEZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.08334286783953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
380.209992772

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.668419005666666

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
380.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.797941540338005

> <JCHEM_PKA_STRONGEST_BASIC>
9.290179388621109

> <JCHEM_POLAR_SURFACE_AREA>
63.35

> <JCHEM_REFRACTIVITY>
111.0719

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bopindolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08807

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bopindolol

> <BRANDS>
Sandonorm

$$$$


name: 2475
definition_checksum: dc8930a6bb2cc4041ba40fbacdfdb781
format: sdf
definition:
2475
  Mrv0541 02241214202D          

 18 18  0  0  1  0            999 V2000
    1.6500   -1.3885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08808

> <SMILES>
CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3

> <INCHI_KEY>
InChIKey=HQIRNZOQPUAHHV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.34887880204026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
271.13390666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]amine

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.992261906666667

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MASS>
271.783

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087500711296151

> <JCHEM_PKA_STRONGEST_BASIC>
9.759522836750762

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
74.85970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bupranolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08808

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bupranolol

> <BRANDS>
Betadrenol; Ophtorenin

> <SALTS>
Bupranolol hydrochloride

$$$$


name: 68867
definition_checksum: eb6ca19d4c603aa15e47889df0864c8f
format: sdf
definition:
68867
  Mrv0541 02241214212D          

 29 31  0  0  1  0            999 V2000
    3.7935   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.9659    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9370   -4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.3784    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9370    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  2  0  0  0  0
  2 23  1  0  0  0  0
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  3  7  1  0  0  0  0
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  7 25  1  0  0  0  0
  8 27  1  0  0  0  0
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 11 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08810

> <SMILES>
CCOC1=CC(N)=C(C=C1C(=O)NC1CCN(CC2CCC=CC2)CC1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)

> <INCHI_KEY>
InChIKey=ZDLBNXXKDMLZMF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.294356016084805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
402.226705468

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.786924839

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MASS>
402.4873

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.31941348656527

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.891745056418646

> <JCHEM_PKA_STRONGEST_BASIC>
9.744756100760855

> <JCHEM_POLAR_SURFACE_AREA>
113.41000000000001

> <JCHEM_REFRACTIVITY>
115.58269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08810

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cinitapride

> <BRANDS>
Blaston; Cinmove; Cintapro; Paxapride; Pemix

$$$$


name: 5502
definition_checksum: 52e2ef68f22458278d1d7ada54c3454e
format: sdf
definition:
5502
  Mrv0541 02241214212D          

 28 30  0  0  1  0            999 V2000
    2.3920   -1.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -2.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0479   -0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8019   -1.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    1.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054    1.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    1.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 15  1  0  0  0  0
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 20 22  1  0  0  0  0
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 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08811

> <SMILES>
CCC1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3

> <INCHI_KEY>
InChIKey=RUJBDQSFYCKFAA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.14405698268847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
382.18925733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.8256045320000003

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MASS>
382.4528

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2382082211651433

> <JCHEM_POLAR_SURFACE_AREA>
61.64

> <JCHEM_REFRACTIVITY>
109.03469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tofisopam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08811

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tofisopam

> <SYNONYMS>
Tofizopam

> <BRANDS>
Emandaxin; Grandaxin

$$$$


definition_checksum: 206024e14af03e5679da23449affc8fb
format: sdf
definition:
  Mrv0541 04281318202D          

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    0.9141    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    0.1393    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  2  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
  8 12  1  1  0  0  0
  3 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 25 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08815

> <SMILES>
O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(CC1)C1=NSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1

> <INCHI_KEY>
InChIKey=PQXKDMSYBGKCJA-CVTJIBDQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.19898009601032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
492.255897106

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H36N4O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6R,7S)-4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-4-azatricyclo[5.2.1.0²,⁶]decane-3,5-dione

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
4.556549749333332

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
492.676

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.496545558673262

> <JCHEM_POLAR_SURFACE_AREA>
56.75000000000001

> <JCHEM_REFRACTIVITY>
139.3304

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lurasidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08815

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lurasidone

> <BRANDS>
Latuda 

> <SALTS>
Lurasidone Hydrochloride 

$$$$


name: [NO NAME]
definition_checksum: 5f1862814932e8c495299bd67ebb9ceb
format: sdf
definition:
[NO NAME]
  Mrv0541 04251210302D          
Created with ChemWriter - http://chemwriter.com
 36 40  0  0  1  0            999 V2000
   14.7457   -8.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3644   -8.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0033   -8.6244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1170   -7.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1069   -8.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3232   -9.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3433   -8.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7558   -9.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9832   -7.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8082   -8.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0657  -10.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6833   -8.5831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9308   -9.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2095  -10.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8494   -9.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5506   -8.4181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8996   -8.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6833  -10.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0245  -10.9343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669  -11.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4682  -10.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1852   -8.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4707   -8.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563   -8.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1859  -11.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3547   -9.0215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1824   -9.0442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7505   -8.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9016   -9.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8910  -10.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6001  -10.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3610  -10.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3305   -9.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6213   -9.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5898  -11.5529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.0096  -10.7434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 16  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 27 29  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08816

> <SMILES>
CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](OCCO)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1

> <INCHI_KEY>
InChIKey=OEKWJQXRCDYSHL-FNOIDJSQSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
51.270823465506936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
522.186080514

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28F2N6O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,5S)-3-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.278667876

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
522.568

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.286616680378671

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.944779697260653

> <JCHEM_PKA_STRONGEST_BASIC>
2.934235339719196

> <JCHEM_POLAR_SURFACE_AREA>
138.44

> <JCHEM_REFRACTIVITY>
142.1331999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ticagrelor

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08816

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ticagrelor

> <BRANDS>
Brilique; Possia

$$$$


name: [NO NAME]
definition_checksum: 9644c92c63481880eebd7b86948a46ae
format: sdf
definition:
[NO NAME]
  Mrv0541 02271202182D          
Created with ChemWriter - http://chemwriter.com
 32 33  0  0  1  0            999 V2000
    2.2540   -0.3771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -0.3771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    3.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    1.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7270   -0.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1686    0.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609    2.1703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934    1.6854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2059    2.9549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1260    2.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3809    2.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8147    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5993    1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5555    0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5117   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1247   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832   -1.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
 10  3  1  6  0  0  0
 11  4  1  6  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 23  1  0  0  0  0
  6 25  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  6  0  0  0
  9 11  1  0  0  0  0
  9 14  1  1  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08819

> <SMILES>
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(F)(F)COC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1

> <INCHI_KEY>
InChIKey=WSNODXPBBALQOF-VEJSHDCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.6535257011762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
452.237430608

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H34F2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.2923223713333325

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MASS>
452.5313

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.223490488779635

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.513877492123004

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8720050891706874

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
120.58930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tafluprost

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08819

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tafluprost

> <BRANDS>
Saflutan; Taflotan; Zioptan

$$$$


name: [NO NAME]
definition_checksum: fc587b37cb4ca8aafb918d8e79075442
format: sdf
definition:
[NO NAME]
  Mrv0541 02271202182D          
Created with ChemWriter - http://chemwriter.com
 29 31  0  0  0  0            999 V2000
    3.7934   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08820

> <SMILES>
CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)

> <INCHI_KEY>
InChIKey=PURKAOJPTOLRMP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.03749629565284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
392.209992772

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H28N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
5.758022158000001

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MASS>
392.4907

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.728648438086383

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5695579706912755

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9527882638549876

> <JCHEM_POLAR_SURFACE_AREA>
78.42999999999999

> <JCHEM_REFRACTIVITY>
118.68299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08820

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ivacaftor

> <BRANDS>
Kalydeco

$$$$


definition_checksum: 46cbc6e24daf02020c29e45567b8acb6
format: sdf
definition:
  Mrv0541 05071314012D          

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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08822

> <SMILES>
CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)

> <INCHI_KEY>
InChIKey=QJFSABGVXDWMIW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.72969691881576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
568.159413764

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H24N4O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 2-ethoxy-1-({4-[2-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylate

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
6.0344982279999995

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MASS>
568.5336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.210067351109982

> <JCHEM_PKA_STRONGEST_BASIC>
1.7461108232107339

> <JCHEM_POLAR_SURFACE_AREA>
139.57000000000002

> <JCHEM_REFRACTIVITY>
149.51829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azilsartan medoxomil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08822

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Azilsartan medoxomil

> <SYNONYMS>
Azilsartan; Azilsartan kamedoxomil; Azilsartan medoxomilo; Azilsartanum medoxomilum

> <BRANDS>
Edarbi

$$$$


definition_checksum: c147267e7832b43dbd52710dccfbf641
format: sdf
definition:
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 11  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  1  0  0  0
 15 24  2  0  0  0  0
 18 26  1  1  0  0  0
 26 27  1  0  0  0  0
 29 25  1  0  0  0  0
 28 32  1  1  0  0  0
 30 31  1  1  0  0  0
 31 32  2  0  0  0  0
 28 35  1  0  0  0  0
 29 28  1  0  0  0  0
 29 34  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 39 36  1  6  0  0  0
 40 43  1  1  0  0  0
 43 44  1  0  0  0  0
 41 45  1  1  0  0  0
 45 46  1  0  0  0  0
 42 47  1  6  0  0  0
 47 48  1  0  0  0  0
 37 49  1  1  0  0  0
 25 52  1  1  0  0  0
 25 30  1  0  0  0  0
 30 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 15 51  1  0  0  0  0
 50 22  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08823

> <SMILES>
CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1C[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H67NO9/c1-10-27-12-11-13-35(52-38-17-16-34(43(5)6)25(4)49-38)24(3)39(45)33-21-31-29(32(33)22-37(44)51-27)15-14-26-19-28(20-30(26)31)50-36-18-23(2)40(46-7)42(48-9)41(36)47-8/h14-15,21,23-32,34-36,38,40-42H,10-13,16-20,22H2,1-9H3/t23-,24-,25-,26-,27+,28-,29-,30-,31-,32+,34+,35+,36-,38+,40+,41+,42-/m1/s1

> <INCHI_KEY>
InChIKey=SRYYCRXKYKWXDQ-PTGKCMAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
84.91849938282763

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
729.481582747

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H67NO9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-2-{[(1R,2S,3R,4S,5R)-2,3,4-trimethoxy-5-methylcyclohexyl]oxy}-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
5.906663330333334

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
729.9827

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.448189060885646

> <JCHEM_PKA_STRONGEST_BASIC>
8.561483449594167

> <JCHEM_POLAR_SURFACE_AREA>
101.99000000000001

> <JCHEM_REFRACTIVITY>
201.03309999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-2-{[(1R,2S,3R,4S,5R)-2,3,4-trimethoxy-5-methylcyclohexyl]oxy}-1H,2H,3H,3aH,5aH,5bH,6H,9H,10H,11H,12H,13H,14H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08823

> <DRUG_GROUPS>
approved; experimental; investigational

> <GENERIC_NAME>
Spinosad

> <SYNONYMS>
1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-13-[[2R,5S,6R)-5-(dimethylamino) tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-4,14-dimetyl-,(2S,3aSR,5aS,5bS,9S,13S,14R,16aS,16bS)-; 1H-as-Indaceno[3,2-d]oxacyclododecin-7,a5-dione, 2-[(6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-13-[[2R,5S,6R)-5-(dimethylamino) tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-14-metyl-, (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-; NAF-144; XDE-105

> <BRANDS>
Natroba; Spinosad; Success 

$$$$


definition_checksum: 562cb0012283c55416ce11c0e9c50fb3
format: sdf
definition:
  Mrv0541 05031312592D          

 23 25  0  0  0  0            999 V2000
   -7.7491    5.2741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1657    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3407    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574    4.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324    4.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706    3.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324    2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355    2.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    2.6093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8331    3.5770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2497    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    4.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    4.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    4.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    2.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703    1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578    2.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    2.6093    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08824

> <SMILES>
COC(=O)[C@@H]1C2CCC(C[C@@H]1C1=CC=C(I)C=C1)N2CCCF

> <INCHI_IDENTIFIER>
InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14?,15-,16?,17+/m1/s1

> <INCHI_KEY>
InChIKey=HXWLAJVUJSVENX-MYBQVCMBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.78954993484878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
431.07575061

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23FINO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S,3S)-8-(3-fluoropropyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.701130281666666

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MASS>
431.2836

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.455009222707973

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
97.33820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S)-8-(3-fluoropropyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08824

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ioflupane I 123

> <SYNONYMS>
123I-FP-CIT; 123I-Ioflupane; Datscan; ioflupane ((123)I); ioflupane (123I); ioflupane I(123); ioflupano (123I); ioflupanum (123I); methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-[4-((123)I)iodophenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate; Methyl 8-(3-fluoropropyl)-3β-(p-iodo-I(sup 123)-phenyl)-1αH, 5αH-nortropane-2β-carboxylate.

> <BRANDS>
Datscan

$$$$


definition_checksum: fb5cdab22d6515bc44217da5b5ef31bc
format: sdf
definition:
  Mrv0541 12281214342D          

 10 10  0  0  0  0            999 V2000
    5.6100   -2.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245   -2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08826

> <SMILES>
CN1C=CC(=O)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3

> <INCHI_KEY>
InChIKey=TZXKOCQBRNJULO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.050352771655298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
139.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-1,2-dimethyl-1,4-dihydropyridin-4-one

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
0.6120479499999999

> <ALOGPS_LOGS>
0.29

> <JCHEM_MASS>
139.1519

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.818641989104988

> <JCHEM_PKA_STRONGEST_BASIC>
0.5184907947744267

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
40.6976

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deferiprone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08826

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Deferiprone

> <BRANDS>
Ferriprox

$$$$


definition_checksum: 6fd041cdd3d1795e3fc951aad794f481
format: sdf
definition:
 
  Mrv0541 08011315002D          
 
 50 55  0  0  0  0            999 V2000
    8.4567  -20.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7043  -21.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5293  -21.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7768  -20.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168  -20.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0656  -21.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8906  -21.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381  -21.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019  -20.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6317  -20.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954  -20.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429  -21.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1267  -21.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4155  -19.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142  -20.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4155  -18.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129  -19.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116  -20.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103  -19.6774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116  -20.9150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103  -20.5024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8181  -19.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194  -20.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2207  -19.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9219  -20.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6232  -19.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411  -20.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0522  -19.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0868  -18.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3277  -18.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6165  -18.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7835  -18.4432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4831  -18.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1893  -18.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4789  -19.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8841  -18.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6006  -18.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6049  -17.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102  -17.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1523  -17.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8798  -19.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575  -20.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1533  -20.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8657  -21.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5880  -20.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5922  -20.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8615  -22.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8573  -22.9775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6866  -22.1525    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0365  -22.1525    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  2 13  2  0  0  0  0
 14  5  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 20  1  0  0  0  0
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 22  5  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08827

> <SMILES>
FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)C2=C(C=CC=C2)C2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)

> <INCHI_KEY>
InChIKey=MBBCVAKAJPKAKM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
68.0797429176604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
693.278996673

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H37F6N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2,2,2-trifluoroethyl)-9-[4-(4-{2-[4-(trifluoromethyl)phenyl]benzamido}piperidin-1-yl)butyl]-9H-fluorene-9-carboxamide

> <JCHEM_LOGP>
7.70439737871624

> <JCHEM_MASS>
693.7204

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.561905817958088

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.350274349398992

> <JCHEM_PKA_STRONGEST_BASIC>
9.018740133694248

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
181.7272999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lomitapide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08827

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lomitapide

> <BRANDS>
Juxtapid; Lojuxta

> <SALTS>
Lomitapide mesylate

$$$$


definition_checksum: fd3513165a98afa50630e3e77cc2da68
format: sdf
definition:
 
  Mrv0541 05281322232D          
 
 27 29  0  0  0  0            999 V2000
    7.6725  -10.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725  -11.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870  -11.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1015  -11.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1015  -10.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870  -10.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8269  -10.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5371  -10.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2515  -10.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2515   -9.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5413   -8.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8269   -9.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1082   -8.9836    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9773  -10.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6794  -10.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3803  -10.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6793   -9.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3805  -11.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0951  -11.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8095  -11.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8093  -10.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0947  -10.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946   -9.4051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5237  -11.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2381  -12.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9362  -11.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1112  -12.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08828

> <SMILES>
CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)

> <INCHI_KEY>
InChIKey=BPQMGSKTAYIVFO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49217152940425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
420.010218428

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H14Cl2N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[4-chloro-3-(pyridin-2-yl)phenyl]-4-methanesulfonylbenzamide

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.9289317773333328

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MASS>
421.297

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.697470171450448

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.269496925484273

> <JCHEM_PKA_STRONGEST_BASIC>
3.703528641105209

> <JCHEM_POLAR_SURFACE_AREA>
76.13

> <JCHEM_REFRACTIVITY>
107.81199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vismodegib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08828

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vismodegib

> <BRANDS>
Erivedge

$$$$


definition_checksum: 23291882a31373c7c42df8f97449e6f2
format: sdf
definition:
  Mrv0541 07031308452D          

 38 41  0  0  0  0            999 V2000
   -5.3036    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    4.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    4.6554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    4.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    5.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180    2.1804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0180    3.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7325    3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470    2.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7325    1.7678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1614    1.7678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1614    0.9428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4470    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    0.9428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8759    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5903    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5903    0.9428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8759    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1614    2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1614    0.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180    0.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180    1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180    3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    2.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470    1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1737    0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  4 12  2  0  0  0  0
  1 13  1  6  0  0  0
  1 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 22 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 30 24  1  0  0  0  0
 24 23  1  0  0  0  0
 27 23  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  1  0  0  0
 24 32  1  1  0  0  0
 26 33  1  1  0  0  0
 17 34  1  6  0  0  0
 18 35  1  1  0  0  0
 22 36  1  1  0  0  0
 21 37  1  6  0  0  0
 29 38  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08834

> <SMILES>
[H][C@@]12CCC(C(C)CCC(=O)NCCS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19?,20-,21-,22-,24-,25-,26+/s2

> <INCHI_KEY>
InChIKey=BHTRKEVKTKCXOH-CNHNFURNNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.20486639124105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
499.296758867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H45NO6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(1S,2S,5R,7S,9S,10R,11S,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido}ethane-1-sulfonic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
0.807690128656568

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
499.704

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.476975367288986

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9904349518067441

> <JCHEM_PKA_STRONGEST_BASIC>
0.17721186234513886

> <JCHEM_POLAR_SURFACE_AREA>
123.93

> <JCHEM_REFRACTIVITY>
130.679

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(1S,2S,5R,7S,9S,10R,11S,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido}ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08834

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tauroursodeoxycholic acid

> <BRANDS>
Tauro; Taurolite

$$$$


definition_checksum: e3121d3cdfc026666a2a526f3b863802
format: sdf
definition:
  Mrv0541 07051318122D          

 21 20  0  0  0  0            999 V2000
    3.9188   10.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    9.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    8.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3313    7.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    7.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    7.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    6.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    7.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    8.6478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    7.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    7.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    7.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    7.2189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8563    6.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    6.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427    5.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    7.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    7.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    8.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    7.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    9.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  2 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08835

> <SMILES>
CC(=O)N[C@@H](CC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7+/s2

> <INCHI_KEY>
InChIKey=GUCKKCMJTSNWCU-JHPDDGAFNA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.960046536977067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
304.090665498

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(3S)-3-carboxy-3-acetamidopropanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-2.291346324

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
304.2533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.610315398048848

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0090345022897376

> <JCHEM_PKA_STRONGEST_BASIC>
-1.483276499558611

> <JCHEM_POLAR_SURFACE_AREA>
170.1

> <JCHEM_REFRACTIVITY>
64.0643

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(3S)-3-carboxy-3-acetamidopropanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08835

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Spaglumic Acid

> <SYNONYMS>
N-(N-Acetyl-l-β-aspartyl)-l-glutamic acid ; NAAG

> <BRANDS>
Naabak

$$$$


definition_checksum: 09b14a2588d5699785d79b05afed9d56
format: sdf
definition:
  Mrv0541 08061307412D          

 14 13  0  0  0  0            999 V2000
   -5.3330    2.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896    2.5339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4752    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    2.5339    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0462    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896    3.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    3.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752    3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752    4.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  1  0  0  0
  2 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08842

> <SMILES>
CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/s2

> <INCHI_KEY>
InChIKey=RDHQFKQIGNGIED-SVGMAFHSNA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.194416890425224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
204.123583069

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H18NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-(acetyloxy)-3-carboxypropyl]trimethylazanium

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-4.4463806378050785

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MASS>
204.2435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.089406374301865

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0182421930796055

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
61.79970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-acetylcarnitinium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08842

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Acetylcarnitine

> <SYNONYMS>
acetyl-L-carnitine; O-acetyl-L-carnitine 

> <BRANDS>
Acilen; Actigeron; Branigen; Branitil; Ceredor; Fertilix; Lacetilina; Laremide; Levocetile; Maxoza; Memorx IQ Plus; Memovigor; Neurex; Neuroactil ; Nicetile; Normobren; Phototrop; Zibren

$$$$


definition_checksum: 9020ed00cdc588ec93f5ed17b77e260d
format: sdf
definition:
  Mrv0541 07191319352D          

  9  9  0  0  0  0            999 V2000
   -2.6813    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    1.6017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0938    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    0.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138    1.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    1.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631    2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08847

> <SMILES>
O[C@@H]1CNC(C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4?/s2

> <INCHI_KEY>
InChIKey=PMMYEEVYMWASQN-ACHLYQRRNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.328703005411663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
131.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.31

> <JCHEM_LOGP>
-3.7163188466782064

> <ALOGPS_LOGS>
0.57

> <JCHEM_MASS>
131.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.856641323999913

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.641381950764853

> <JCHEM_PKA_STRONGEST_BASIC>
10.617096890348787

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
29.3822

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-hydroxypyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08847

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Hydroxyproline

$$$$


definition_checksum: 69f2262678f5daf11ada9a11b1b9a701
format: sdf
definition:
  Mrv0541 04181318012D          

 31 34  0  0  1  0            999 V2000
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08860

> <SMILES>
O[C@H](C[C@H](O)\C=C\C1=C(N=C2C=CC=CC2=C1C1=CC=C(F)C=C1)C1CC1)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1

> <INCHI_KEY>
InChIKey=VGYFMXBACGZSIL-MCBHFWOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.86089219582986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
421.168936466

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H24FNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
2.9240361675412205

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
421.4608

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.64928752610674

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.127096472813344

> <JCHEM_PKA_STRONGEST_BASIC>
4.857390763772056

> <JCHEM_POLAR_SURFACE_AREA>
90.65

> <JCHEM_REFRACTIVITY>
115.73920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pitavastatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08860

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pitavastatin

> <BRANDS>
Livalo 

> <SALTS>
Pitavastatin Calcium 

$$$$


definition_checksum: ddbd1ed71504f40d7640a5690c9c15fd
format: sdf
definition:
  Mrv0541 05111315302D          

 28 30  0  0  0  0            999 V2000
   17.4061  -10.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6916  -10.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9771  -10.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9771  -11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6916  -11.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4061  -11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2626  -11.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2626  -12.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9771  -13.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9771  -13.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2626  -14.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5482  -13.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5482  -13.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6916  -14.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4061  -13.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1206  -14.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8350  -13.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8350  -13.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1206  -12.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4061  -13.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6916  -12.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5495  -12.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2640  -12.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1206  -10.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8350  -10.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5495  -10.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2640   -9.7453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2626  -10.1578    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  5 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  3  0  0  0  0
  1 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  3  0  0  0  0
  3 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08864

> <SMILES>
CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+

> <INCHI_KEY>
InChIKey=YIBOMRUWOWDFLG-ONEGZZNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.7807214887327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
366.159294606

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H18N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-({4-[(1E)-2-cyanoeth-1-en-1-yl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
5.473225503

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
366.4185

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.334184948426298

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.926050194201839

> <JCHEM_PKA_STRONGEST_BASIC>
5.157807076065362

> <JCHEM_POLAR_SURFACE_AREA>
97.41999999999999

> <JCHEM_REFRACTIVITY>
111.7394

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rilpivirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08864

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rilpivirine

> <BRANDS>
Edurant

> <SALTS>
Rilpivirine Hydrochloride

$$$$


definition_checksum: 9898a5bab272c30b3e614c4c729b4400
format: sdf
definition:
  Mrv0541 04281312242D          

 54 60  0  0  0  0            999 V2000
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   -3.2780   -5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -4.2723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9925   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -3.8598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5636   -3.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7790   -4.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7789   -2.7799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8504   -5.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -3.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 36 35  2  0  0  0  0
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 46 51  1  1  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08866

> <SMILES>
[H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H].[H][C@@]12CC[C@H](OC(=O)CCCC)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O3.C20H25NO2/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2;1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3;12,17-18,23H,2-10H2,1H3/t18-,19-,20+,21+,23+;17-,18+,19+,20-/m11/s1

> <INCHI_KEY>
InChIKey=LRHSUZNWLAJWRT-GAJBHWORSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.759905388475545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
667.423673939

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H57NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(10S,11S,14R,15S)-14-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,6-dien-14-yl]acetonitrile (1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl pentanoate

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.776299915666668

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MASS>
667.9164

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327060684990943

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448288518230446

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
102.88509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dienogest estradiol valerate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08866

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Estradiol valerate/Dienogest

> <SYNONYMS>
17-hydroxy-3-oxo-19-nor-17α-pregna-4,9-diene-21-nitrile; 17α-cyanomethyl-17β-hydroxy-estra-4,9(10)-dien-3-one; 17β-Estradiol-17-valerate; pentanoate d'estra-1,3,5(10)-triène-3-ol-17β-yle

> <BRANDS>
Delestrogen; Natazia ; Qlaira

$$$$


definition_checksum: 8392fea3d9396a70d19483439c024b76
format: sdf
definition:
  Mrv0541 04281313242D          

 22 22  0  0  0  0            999 V2000
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   -2.1877    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415    1.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600    0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311    0.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08868

> <SMILES>
CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3

> <INCHI_KEY>
InChIKey=KKGQTZUTZRNORY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.03281166977649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
307.251129305

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H33NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.060977925999999

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
307.4708

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.109766255181377

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.41136347343388

> <JCHEM_PKA_STRONGEST_BASIC>
9.376716884398872

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
93.27999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fingolimod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08868

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fingolimod

> <BRANDS>
Gilenya

> <SALTS>
Fingolimod Hydrochloride

$$$$


definition_checksum: 6a867394809a4029464dcdaca6aa1326
format: sdf
definition:
  Mrv0541 05021313242D          

 55 63  0  0  0  0            999 V2000
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   -6.2990    4.5742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8497    3.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    4.0959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0097    4.9197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9934    6.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100    6.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1240    4.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5365    5.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3615    5.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7740    6.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1240    6.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5807    4.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4373    3.6822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7228    2.4446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0084    2.8572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0084    3.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    3.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    2.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    2.4447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4926    1.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2219    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188    1.4488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8157    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    1.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    0.0589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8486    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5757   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1590   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    2.0330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1766    3.2706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8911    2.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    2.0330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4621    2.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    3.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  6  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
  5 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  1  0  0  0
 18 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 20 24  1  6  0  0  0
 21 28  1  0  0  0  0
 21 20  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 25 30  1  1  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  6  0  0  0
 26 37  1  1  0  0  0
 31 38  1  1  0  0  0
 34 38  1  1  0  0  0
 34 30  1  6  0  0  0
 39 36  1  1  0  0  0
 43 39  1  0  0  0  0
 40 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 41 45  1  6  0  0  0
 45 46  1  0  0  0  0
 47 46  1  6  0  0  0
 49 47  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  1  0  0  0  0
 48 52  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 51 54  1  6  0  0  0
 48 55  1  6  0  0  0
  4 55  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08871

> <SMILES>
[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC

> <INCHI_IDENTIFIER>
InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25?,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1

> <INCHI_KEY>
InChIKey=UFNVPOGXISZXJD-WVMZDRIUSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
77.52480871222942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
729.408811735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H59NO11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1³,³².1³,³³.1⁶,⁹.1¹²,¹⁶.0¹⁸,²².0²⁹,³⁶.0³¹,³⁵]hentetracontan-24-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
2.3077780763333315

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
729.8966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.3241056878398

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.814863700887567

> <JCHEM_PKA_STRONGEST_BASIC>
9.388201717420564

> <JCHEM_POLAR_SURFACE_AREA>
146.39000000000001

> <JCHEM_REFRACTIVITY>
185.99539999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1³,³².1³,³³.1⁶,⁹.1¹²,¹⁶.0¹⁸,²².0²⁹,³⁶.0³¹,³⁵]hentetracontan-24-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08871

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Eribulin

> <SYNONYMS>
2-(3-Amino-2-hydroxypropyl)hexacosahydro-3-methoxy- 26-methyl-20,27-bis(methylene)11,15-18,21-24,28-triepoxy- 7,9-ethano-12,15-methano-9H,15H-furo(3,2-i)furo(2',3'-5,6) pyrano(4,3-b)(1,4)dioxacyclopentacosin-5-(4H)-one; eribulin mesylate; Halaven ; L01XX41

> <BRANDS>
Halaven

$$$$


definition_checksum: d971ad1e645afb41d46baa152789880f
format: sdf
definition:
 
  Mrv0541 05111321492D          
 
 39 41  0  0  1  0            999 V2000
   10.3040   -8.0912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0588   -8.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7322   -9.3555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3910   -8.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1289   -8.1223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7165   -7.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2998   -6.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331   -6.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7122   -7.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7207   -7.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7427  -10.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1076   -9.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8025   -8.8419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326   -9.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2509   -8.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9799   -9.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6748   -8.8110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9513  -10.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2802   -8.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1206  -10.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4491  -10.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0207  -10.6218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2967  -10.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685  -10.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8571  -10.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1410  -10.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266  -11.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624  -11.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283   -9.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311  -11.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311  -12.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787  -11.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5036  -10.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2605  -10.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2710  -11.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0854  -10.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0960  -11.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166  -11.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7455  -11.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  1  0  0  0
  1 10  1  1  0  0  0
  3 11  1  0  0  0  0
  4 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  2  0  0  0  0
 12 20  2  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 22 30  1  6  0  0  0
 30 31  1  0  0  0  0
 24 32  2  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08873

> <SMILES>
[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1

> <INCHI_KEY>
InChIKey=LHHCSNFAOIFYRV-DOVBMPENSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.54709362680721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
519.342069575

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H45N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclobutyl-2-oxobutanamide

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.7752963963333332

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
519.6767

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.573599881096815

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.435855168857742

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9148137313763057

> <JCHEM_POLAR_SURFACE_AREA>
150.7

> <JCHEM_REFRACTIVITY>
138.202

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
boceprevir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08873

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Boceprevir

> <BRANDS>
Victrelis 

$$$$


definition_checksum: 5c3127595a1c5e5d527a718e2135b6d6
format: sdf
definition:
  Mrv0541 05121315392D          

 72 75  0  0  1  0            999 V2000
   15.8639   -6.1391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1591   -6.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4450   -5.3079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1497   -4.9014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8641   -5.3141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5785   -4.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1500   -4.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7256   -4.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -4.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4315   -3.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127   -3.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0128   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2886   -4.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4886   -7.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4886   -8.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7740   -7.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7740   -9.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596   -7.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596   -8.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9175   -7.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9175   -8.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2030   -7.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3465   -7.8822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3465   -8.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6320   -7.4697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0610   -9.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0610   -9.9447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3465  -10.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6321   -9.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177  -10.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2032   -9.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4887  -10.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7741   -9.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597  -10.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7755  -10.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4890  -11.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6320   -6.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5225   -6.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4448   -6.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7524   -6.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3450   -9.1197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6306   -8.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3450   -9.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0610   -7.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7754   -7.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7747  -11.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0606  -12.0085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0612  -12.8377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3471  -13.2509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6322  -12.8389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6316  -12.0097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3457  -11.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9293  -11.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7667  -13.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663  -12.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3477  -14.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9287  -13.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2290  -12.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273  -13.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2282  -12.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5280  -14.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139  -14.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990  -14.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983  -13.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125  -12.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146  -15.3158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3854  -14.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3858  -12.8395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8117  -12.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428  -14.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570  -14.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7755   -8.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 39  1  0  0  0  0
 39  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  6  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 16 14  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 22 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 14  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 20  1  0  0  0  0
 27 26  1  0  0  0  0
 24 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 17  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  2  0  0  0  0
 27 35  1  1  0  0  0
 32 36  1  0  0  0  0
  1 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 37  1  6  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  1  0  0  0
 23 44  1  1  0  0  0
 44 45  1  0  0  0  0
 36 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 51 53  1  1  0  0  0
 48 54  1  1  0  0  0
 54 55  1  0  0  0  0
 49 56  1  1  0  0  0
 50 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 59 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 59 65  1  0  0  0  0
 62 66  1  0  0  0  0
 63 67  1  0  0  0  0
 64 68  1  0  0  0  0
 65 69  1  0  0  0  0
 61 70  1  0  0  0  0
 70 71  1  0  0  0  0
 26 72  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08874

> <SMILES>
CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(CC)C(Cl)=C(O)C(Cl)=C3O)[C@H](O)[C@@H]2OC)\C(=O)OC(C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34?,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1

> <INCHI_KEY>
InChIKey=ZVGNESXIJDCBKN-KFGPIHIUSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
110.46665877056009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
1056.425220978

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C52H74Cl2O18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E)-12-{[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-6-ethyl-2,4-dihydroxybenzoate

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
8.556184696666666

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MASS>
1058.039

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.551055592969377

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.868526907082163

> <JCHEM_PKA_STRONGEST_BASIC>
-1.377229888905922

> <JCHEM_POLAR_SURFACE_AREA>
266.65999999999997

> <JCHEM_REFRACTIVITY>
269.66060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E)-12-{[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-6-ethyl-2,4-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08874

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fidaxomicin

> <SYNONYMS>
Difimicin ; Lipiarrmycin; OPT-80; PAR-101; Tiacumicin B

> <BRANDS>
Dificid 

$$$$


definition_checksum: fd174973863a0a82086c9d551c9e1c03
format: sdf
definition:
  Mrv0541 05151316472D          

 23 26  0  0  1  0            999 V2000
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    2.8890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0735    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    4.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    3.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    3.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    4.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    4.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    4.3572    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08877

> <SMILES>
N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=HFNKQEVNSGCOJV-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.04198497139393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
306.159294606

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-cyclopentyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)propanenitrile

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.4793218340000003

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
306.365

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.893650278186165

> <JCHEM_PKA_STRONGEST_BASIC>
5.506681996480975

> <JCHEM_POLAR_SURFACE_AREA>
83.18

> <JCHEM_REFRACTIVITY>
98.0065

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-cyclopentyl-3-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrazol-1-yl)propanenitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08877

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ruxolitinib

> <SYNONYMS>
INCB424

> <BRANDS>
Jakafi; Jakavi 

> <SALTS>
Ruxolitinib Phosphate 

$$$$


definition_checksum: 30c43ddeaa1f8bbead56d504c2b8f11b
format: sdf
definition:
  Mrv0541 05191323472D          

 33 36  0  0  0  0            999 V2000
    6.4458  -10.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2876  -12.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0577  -10.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4167  -11.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2237  -11.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785  -10.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196   -9.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892  -11.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892  -12.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037  -13.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037  -11.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8028  -13.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8028  -11.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0181  -11.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0181  -12.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747  -11.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8647  -10.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9266   -9.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5676   -9.3482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1618  -12.1436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7757  -11.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5826  -11.6289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7542  -12.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4111  -10.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3896  -11.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9416  -12.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7487  -11.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747  -10.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603  -10.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458  -11.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603  -11.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313  -10.3069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5057  -10.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 29  1  2  0  0  0  0
  1 30  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
 13  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 33  2  0  0  0  0
  4  5  2  0  0  0  0
 17  4  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  2  0  0  0  0
 17  7  2  0  0  0  0
 18  7  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 15 10  2  0  0  0  0
 11 14  2  0  0  0  0
 15 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 28  2  0  0  0  0
 16 31  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08881

> <SMILES>
CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=C(Cl)C=C2)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)

> <INCHI_KEY>
InChIKey=GPXBXXGIAQBQNI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.10374806689175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
489.072546264

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H18ClF2N3O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.622483135000001

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MASS>
489.922

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.387718561354859

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.172562534317455

> <JCHEM_PKA_STRONGEST_BASIC>
3.2039406850120926

> <JCHEM_POLAR_SURFACE_AREA>
91.91999999999999

> <JCHEM_REFRACTIVITY>
121.96909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vemurafenib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08881

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vemurafenib

> <SYNONYMS>
BRAF(V600E) Kinase Inhibitor RO5185426; PLX4032

> <BRANDS>
Zelboraf 

$$$$


definition_checksum: 2dbe8772bc59af2b01ccf8d0c98ef454
format: sdf
definition:
  Mrv0541 05211315482D          

 35 39  0  0  1  0            999 V2000
    5.6228   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3242   -5.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080   -5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3242   -4.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092   -5.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5105   -5.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5105   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092   -4.3497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092   -6.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2118   -4.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9130   -4.7622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9130   -5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555   -5.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568   -5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555   -4.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555   -3.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2118   -5.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555   -6.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1407   -5.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6357   -5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1407   -4.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4607   -5.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8732   -5.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6982   -5.8760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1108   -5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6982   -4.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8732   -4.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108   -6.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5532   -3.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3782   -3.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2032   -3.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0283   -3.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 24  1  0  0  0  0
 33 34  3  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08882

> <SMILES>
CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1

> <INCHI_KEY>
InChIKey=LTXREWYXXSTFRX-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
51.96945797745898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
472.23352218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H28N8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.8026328140000007

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
472.5422

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.863575389806464

> <JCHEM_POLAR_SURFACE_AREA>
113.47999999999999

> <JCHEM_REFRACTIVITY>
133.43239999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linagliptin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08882

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Linagliptin

> <SYNONYMS>
BI-1356; Trajenta

> <BRANDS>
Tradjenta

$$$$


definition_checksum: 061c3448d28f4f7d8e1cf7bb84375ec6
format: sdf
definition:
 
  Mrv0541 05221322412D          
 
 40 37  0  0  0  0            999 V2000
   12.7407   -7.1925    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.7288   -5.2416    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    6.0540   -3.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395   -3.6654    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0542   -2.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791   -3.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349   -4.9089    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6349   -5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -6.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639   -7.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783   -6.9714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494   -6.1464    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3494   -6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929   -7.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073   -6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073   -6.1464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9218   -5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9218   -4.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073   -4.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073   -3.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929   -3.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783   -3.6713    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8242   -5.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -7.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9218   -6.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6275   -6.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3278   -6.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276   -5.3215    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4929   -2.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6247   -4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3392   -4.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3392   -5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0537   -6.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682   -5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682   -4.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0537   -4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4710   -6.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1855   -5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000   -6.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7407   -7.1925    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 11  1  0  0  0  0
  8 23  2  0  0  0  0
 13 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  6 19  1  0  0  0  0
 21 29  2  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  CHG  8   1   1   2   3   4  -1   7  -1  12  -1  22  -1  28  -1  40   1
M  STY  1   1 MUL
M  SCN  1   1 HT 
M  SAL   1  2   1  40
M  SPA   1  1   1
M  SDI   1  4   12.1690   -7.7139   12.1690   -6.6001
M  SDI   1  4   13.5303   -6.6001   13.5303   -7.7139
M  SMT   1 2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08884

> <SMILES>
[Na+].[Na+].[Gd+3].CCOC1=CC=C(CC(CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)N(CC([O-])=O)CC([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C23H33N3O11.Gd.2Na/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;;;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;/q;+3;2*+1/p-5

> <INCHI_KEY>
InChIKey=SLYTULCOCGSBBJ-UHFFFAOYNA-I

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
49.99296587337398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
726.076023636

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28GdN3Na2O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) ion disodium 2-({2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl}({2-[bis(carboxylatomethyl)amino]ethyl})amino)acetate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
-4.260546431052881

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
725.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.509653931488985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.976827790424295

> <JCHEM_PKA_STRONGEST_BASIC>
9.985385168583766

> <JCHEM_POLAR_SURFACE_AREA>
219.59999999999997

> <JCHEM_REFRACTIVITY>
180.8843999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium(3+) ion disodium 2-({2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl}({2-[bis(carboxylatomethyl)amino]ethyl})amino)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08884

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gadoxetate

> <SYNONYMS>
Gd-EOB-DTPA

> <BRANDS>
Eovist ; Primovist 

> <SALTS>
Gadoxetate Disodium 

$$$$


definition_checksum: 8bb4a96b24540776a375fe828f5a0ea6
format: sdf
definition:
 
  Mrv0541 05281313422D          
 
 24 23  0  0  0  0            999 V2000
    3.7646  -11.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757  -11.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535  -11.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868  -11.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979  -11.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868  -10.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090  -11.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201  -11.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312  -11.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678  -11.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789  -11.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900  -11.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1266  -11.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8377  -11.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5487  -11.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3853  -11.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0964  -11.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8075  -11.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441  -11.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3552  -11.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0663  -11.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9029  -11.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6140  -11.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3251  -11.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08887

> <SMILES>
CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-

> <INCHI_KEY>
InChIKey=SSQPWTVBQMWLSZ-AAQCHOMXSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.398223634592995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
330.255880332

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H34O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <ALOGPS_LOGP>
6.80

> <JCHEM_LOGP>
6.727951165

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MASS>
330.5042

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.03224093634593

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
110.5883

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl eicosapentaenoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08887

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Icosapent ethyl

> <SYNONYMS>
Ethyl Eicosapentaenoate; Ethyl icosapentate ; Ethyl-Eicosapentaenoic Acid; Ethyl-EPA

> <BRANDS>
Epadel; Vascepa 

$$$$


definition_checksum: c50ed0e5ddaaea28b378538e1861a503
format: sdf
definition:
 
  Mrv0541 05291315052D          
 
 52 55  0  0  1  0            999 V2000
    6.6881  -10.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025  -10.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1171  -10.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8315  -10.1094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5460  -10.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2605  -10.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9750  -10.5220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6895  -10.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4040  -10.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1185  -10.1094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8330  -10.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5474  -10.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619  -10.5220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9765  -10.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736  -10.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6390  -10.5165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9736   -9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -8.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -9.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446  -10.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592  -10.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9466   -9.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8330  -11.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6895   -9.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5460  -11.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -9.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1185   -9.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8315   -9.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619  -11.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9750  -11.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3549  -10.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3535  -10.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8365   -8.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5472   -8.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5472   -8.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517   -7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516   -6.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5371   -6.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326   -6.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8327   -7.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5428   -9.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2573   -8.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2574   -8.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5511   -7.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8366   -8.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6895  -11.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3964  -11.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6895  -12.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9764  -11.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6857  -11.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9765  -12.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6390   -9.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  2  0  0  0  0
 11 23  2  0  0  0  0
  8 24  2  0  0  0  0
  5 25  2  0  0  0  0
  2 26  2  0  0  0  0
 10 27  1  1  0  0  0
  4 28  1  1  0  0  0
 13 29  1  6  0  0  0
  7 30  1  6  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 33 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 33 45  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 29 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 16 52  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08889

> <SMILES>
CC(C)C[C@H](NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1

> <INCHI_KEY>
InChIKey=BLMPQMFVWMYDKT-NZTKNTHTSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
79.44138772134451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
719.425799203

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H57N5O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-methyl-N-[(1S)-1-{[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]carbamoyl}-2-phenylethyl]-2-[(2S)-2-[2-(morpholin-4-yl)acetamido]-4-phenylbutanamido]pentanamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.197719256666664

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
719.9099

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.396696916667963

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.913230144325482

> <JCHEM_PKA_STRONGEST_BASIC>
4.959066248050013

> <JCHEM_POLAR_SURFACE_AREA>
158.46999999999997

> <JCHEM_REFRACTIVITY>
198.01709999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carfilzomib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08889

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carfilzomib

> <BRANDS>
Kyprolis 

$$$$


definition_checksum: e4103b28daa59984fc605ad5d79c51e9
format: sdf
definition:
 
  Mrv0541 05291323212D          
 
104109  0  0  1  0            999 V2000
    3.0416   -7.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -8.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -7.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -8.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9166   -7.7082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666   -8.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749   -7.7082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0832   -8.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8332   -7.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5416   -8.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2499   -7.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9999   -8.1249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9999   -8.9582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2915   -9.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2915  -10.2083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5832  -10.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8332  -10.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249  -10.6248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4165  -10.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666  -10.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582  -10.2083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2500  -10.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8332   -9.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249  -13.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666  -11.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582   -9.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -8.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666   -8.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749   -6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8332   -6.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5416   -8.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832   -6.4583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9999  -10.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7499  -10.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4582  -10.6248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1665  -10.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9165  -10.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9999  -11.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416  -11.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416  -12.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -13.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582  -12.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582  -11.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -13.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -9.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1665   -9.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9165  -11.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7082  -11.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1664  -11.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7082  -10.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9582   -9.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7915   -9.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4165   -8.9582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4165   -8.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1248   -7.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7081   -7.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8331   -8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1248   -6.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4165   -6.4583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7081   -6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4165   -5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0415   -6.4583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1248   -5.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8331   -5.6249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7081   -5.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8331   -6.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5832   -6.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5832   -7.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5415   -5.2083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2498   -5.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5415   -4.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8332  -13.4581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9165  -13.4581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2914   -8.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2914  -11.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5832   -6.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1248  -11.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3332  -12.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0831  -12.9165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9998   -7.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4165  -12.4998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5831  -12.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8331  -13.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6665  -13.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3747  -13.6665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1248  -13.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4165  -13.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3747  -14.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6665  -14.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0831  -14.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1248  -12.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8330  -11.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8330  -11.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1248  -10.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3747  -11.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3747  -11.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1248   -9.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -6.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8331   -4.7916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8331  -13.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082  -11.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 21 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28  4  1  0  0  0  0
  6 29  2  0  0  0  0
  7 30  1  6  0  0  0
  9 31  2  0  0  0  0
 10 32  1  6  0  0  0
 30 33  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  2  0  0  0  0
 26 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 26 44  1  0  0  0  0
 42 45  1  0  0  0  0
 28 46  2  0  0  0  0
 37 47  2  0  0  0  0
 38 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 38  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  1  0  0  0
 56 58  2  0  0  0  0
 56 59  1  0  0  0  0
 60 59  1  1  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 33 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 62 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 65 70  1  0  0  0  0
 70 71  1  1  0  0  0
 70 72  1  0  0  0  0
 24 73  1  0  0  0  0
 73 74  1  0  0  0  0
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 75 76  1  0  0  0  0
 63 61  1  0  0  0  0
 67 77  2  0  0  0  0
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 75 82  2  0  0  0  0
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 83 84  1  0  0  0  0
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 87 86  1  1  0  0  0
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 90 92  2  0  0  0  0
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 97 98  1  0  0  0  0
 93 98  2  0  0  0  0
 96 99  1  0  0  0  0
  1100  1  0  0  0  0
  1101  2  0  0  0  0
 65102  1  6  0  0  0
 83103  1  1  0  0  0
 18104  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08890

> <SMILES>
[H][C@]1(CSSC[C@]2([H])NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N3)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1

> <INCHI_KEY>
InChIKey=KXGCNMMJRFDFNR-WDRJZQOASA-N

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
145.88207204757333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_EXACT_MASS>
1525.389918805

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C59H79N15O21S6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(carbamoylmethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecaazatetracyclo[22.22.4.2¹⁶,³³.0⁷,¹¹]dopentacontan-38-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-10.775399084955938

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
1526.736

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.712929266649017

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0586409681293456

> <JCHEM_PKA_STRONGEST_BASIC>
7.647622494667203

> <JCHEM_POLAR_SURFACE_AREA>
573.9099999999999

> <JCHEM_REFRACTIVITY>
368.0006000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(carbamoylmethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecaazatetracyclo[22.22.4.2¹⁶,³³.0⁷,¹¹]dopentacontan-38-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08890

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Linaclotide

> <BRANDS>
Linzess 

> <SALTS>
Linaclotide Acetate

$$$$


definition_checksum: 07141f98a6c167cb0e1c9d9714c03416
format: sdf
definition:
 
  Mrv0541 05301323112D          
 
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08893

> <SMILES>
NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=PBAPPPCECJKMCM-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.20313591729928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
396.161996722

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24N4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.8864113700000003

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
396.506

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.438041725992928

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.836274352409326

> <JCHEM_PKA_STRONGEST_BASIC>
9.621991311185106

> <JCHEM_POLAR_SURFACE_AREA>
100.27

> <JCHEM_REFRACTIVITY>
113.23109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mirabegron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08893

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mirabegron

> <BRANDS>
Betanis; Metmiga ; Myrbetriq

$$$$


definition_checksum: 0b38ae04db20aa2cdecea7cee7d8651d
format: sdf
definition:
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M  STY  2   1 SRU   2 SRU
M  SCN  1   1 HT 
M  SAL   1  3 357 358 359
M  SDI   1  4   18.8700  -10.1625   18.8430  -10.9871
M  SDI   1  4   16.6937  -11.0808   16.2813  -10.3663
M  SBL   1  2 370 373
M  SMT   1 n
M  SCN  1   2 HT 
M  SAL   2  3 350 351 352
M  SDI   2  4   23.2179  -12.6514   23.1771  -13.4754
M  SDI   2  4   20.9806  -13.5559   20.5681  -12.8414
M  SBL   2  2 363 366
M  SMT   2 n
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08894

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
(C2H4O)n(C2H4O)nC229H344N62O58S6

> <DRUGBANK_ID>
DB08894

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Peginesatide

> <BRANDS>
Omontys

> <SALTS>
Peginesatide acetate 

$$$$


definition_checksum: b95ac65a93302fafc7364a37d47bb906
format: sdf
definition:
 
  Mrv0541 06031315492D          
 
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   18.0675   -9.4462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1800  -11.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4788  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7775  -11.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4788   -9.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0763  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750  -11.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6325  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6325   -9.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3338   -9.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0763   -9.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9725   -9.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2713   -9.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2713  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5288  -11.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275  -10.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8275   -9.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5288   -9.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -9.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838   -9.8587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -8.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825   -9.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750  -11.9212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6238   -8.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6238   -7.7962    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7988   -8.6212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488   -8.6212    0.0000 F   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 13 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08896

> <SMILES>
CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)

> <INCHI_KEY>
InChIKey=FNHKPVJBJVTLMP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.23447447826536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
482.076880893

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H15ClF4N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.486031697

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MASS>
482.815

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.968945246285848

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.517571102150528

> <JCHEM_PKA_STRONGEST_BASIC>
2.023422473708148

> <JCHEM_POLAR_SURFACE_AREA>
92.35

> <JCHEM_REFRACTIVITY>
114.73470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
regorafenib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08896

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Regorafenib

> <BRANDS>
Stivarga 

$$$$


definition_checksum: 24f2c3c434eb05fc80d4e9eb9174da81
format: sdf
definition:
  Mrv0541 08221313002D          

 33 37  0  0  1  0            999 V2000
   14.1613   -4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1613   -4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4187   -5.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7175   -4.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4187   -6.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0162   -5.3093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2737   -4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0162   -6.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5312   -5.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5212   -5.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2737   -6.5881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5312   -6.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0262   -5.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2737   -7.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8287   -3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5738   -2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7488   -2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4938   -3.5868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5593   -7.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -7.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1550   -7.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -7.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -6.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386   -6.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241   -6.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240   -7.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7385   -7.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8723   -5.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6287   -4.9858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9518   -6.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1757   -5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7574   -6.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8758   -4.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  2  0  0  0  0
  1 28  1  0  0  0  0
  1 33  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08897

> <SMILES>
OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1

> <INCHI_KEY>
InChIKey=ASMXXROZKSBQIH-VITNCHFBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.090806733237635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
484.161624833

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C26H30NO4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-1-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-1-ium

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
0.44652562186158723

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MASS>
484.651

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.3491939949494

> <JCHEM_PKA_STRONGEST_BASIC>
-4.833062546609132

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
141.3325

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-1-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08897

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aclidinium

> <BRANDS>
Bretaris Genuair; Eklira Genuair ; Tudorza Pressair

> <SALTS>
Aclidinium Bromide

$$$$


definition_checksum: 6b9478a37465114af96299bcec69bcfb
format: sdf
definition:
 
  Mrv0541 06041322152D          
 
 32 34  0  0  0  0            999 V2000
    6.8476  -12.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951  -11.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202  -11.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1677  -12.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077  -12.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514  -12.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9514  -13.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6527  -11.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3952  -12.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3952  -13.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6527  -13.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077  -13.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0965  -13.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8390  -13.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0965  -11.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8390  -11.5090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090  -12.6228    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6840  -11.2202    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4079  -10.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332  -11.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931  -12.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074  -10.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -9.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708   -9.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -9.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -9.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831  -10.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -8.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -8.5581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -7.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186   -7.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -8.5304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  6  8  1  0  0  0  0
  5 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  3  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  3 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 24 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08899

> <SMILES>
CNC(=O)C1=C(F)C=C(C=C1)N1C(=S)N(C(=O)C1(C)C)C1=CC=C(C#N)C(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)

> <INCHI_KEY>
InChIKey=WXCXUHSOUPDCQV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.71459125557631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
464.093009286

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16F4N4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluoro-N-methylbenzamide

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.1554112399999985

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MASS>
464.436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.054718263662078

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7493837012119338

> <JCHEM_POLAR_SURFACE_AREA>
76.44

> <JCHEM_REFRACTIVITY>
113.4796

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluoro-N-methylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08899

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Enzalutamide

> <SYNONYMS>
MDV3100

> <BRANDS>
Xtandi

$$$$


definition_checksum: f5ef0ca7d5ed31cff7287f42ec8e059c
format: sdf
definition:
 
  Mrv0541 06081315102D          
 
 39 43  0  0  0  0            999 V2000
   18.6037  -16.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6037  -17.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3049  -17.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0474  -17.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0474  -16.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3049  -16.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7487  -17.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8875  -16.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1872  -16.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4822  -16.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7694  -16.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728  -17.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4777  -17.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1905  -17.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5199  -15.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5199  -14.6027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6949  -15.4277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3449  -15.4277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0535  -17.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3318  -17.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6137  -17.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3284  -16.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9038  -17.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1913  -17.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953  -18.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9052  -19.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6177  -18.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4911  -19.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4918  -17.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7773  -17.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0628  -16.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0501  -15.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2559  -15.6360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7771  -16.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756  -16.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9580  -16.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335  -17.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319  -17.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9510  -17.7394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  3  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08901

> <SMILES>
CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)

> <INCHI_KEY>
InChIKey=PHXJVRSECIGDHY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.68681074210255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
532.219844131

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H27F3N6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{imidazo[1,2-b]pyridazin-3-yl}ethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.965714124000001

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
532.5595

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.35884729914772

> <JCHEM_PKA_STRONGEST_BASIC>
8.029196511912764

> <JCHEM_POLAR_SURFACE_AREA>
65.77

> <JCHEM_REFRACTIVITY>
152.62889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ponatinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08901

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ponatinib

> <BRANDS>
Iclusig 

> <SALTS>
Ponatinib Hydrochloride

$$$$


definition_checksum: da0a2808a43742a8bdd28ad399f8faf4
format: sdf
definition:
 
  Mrv0541 06101314442D          
 
 37 41  0  0  1  0            999 V2000
    8.9513  -14.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9513  -15.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657  -15.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802  -15.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802  -14.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657  -13.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0947  -13.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0947  -13.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802  -12.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657  -13.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8103  -12.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5154  -13.0702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8103  -11.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802  -11.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6768  -11.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2148  -12.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5155  -13.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9169  -13.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6178  -12.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3192  -13.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6179  -11.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7885  -14.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7887  -15.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5033  -15.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2302  -15.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2301  -14.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448  -15.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6592  -15.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6590  -14.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9444  -13.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5152  -11.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5151  -10.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8006  -10.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958  -10.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958  -11.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2299  -13.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657  -16.3761    0.0000 Br  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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 13 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 13 35  1  0  0  0  0
 12 36  1  6  0  0  0
  3 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08903

> <SMILES>
COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1

> <INCHI_KEY>
InChIKey=QUIJNHUBAXPXFS-XLJNKUFUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
57.29096838190936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
554.156890893

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H31BrN2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
7.132617516666667

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MASS>
555.505

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.606678891558918

> <JCHEM_PKA_STRONGEST_BASIC>
8.913742207428536

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
154.02339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08903

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bedaquiline

> <BRANDS>
Sirturo

> <SALTS>
Bedaquiline Fumarate 

$$$$


definition_checksum: feed91b46efde4a67a18284cf0379f18
format: sdf
definition:
 
  Mrv0541 06131321242D          
 
 25 28  0  0  1  0            999 V2000
   14.3963   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3963  -10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8252  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8252   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1107   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6818   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9673   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9673  -10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6818  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2528  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2528  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9673  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6818  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5384  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5384  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0972  -12.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1107   -8.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5384  -13.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6818  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 21  1  1  0  0  0
  9 22  1  1  0  0  0
  1 23  1  1  0  0  0
  8 24  1  6  0  0  0
  2 25  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08905

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1

> <INCHI_KEY>
InChIKey=OSVMTWJCGUFAOD-KZQROQTASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.072960394667355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
302.188194698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-6-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-dione

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.4102933220000002

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
302.4079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.957139088182295

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.209685009427508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.69994377685071

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
85.57489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formestane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08905

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Formestane

> <SYNONYMS>
4-hydroxy-4-androstene-3,17-dione; 4-hydroxy-Δ4-androstenedione; 4-hydroxyandrostenedione; 4-OH-A

> <BRANDS>
Lentaron

$$$$


definition_checksum: 1c8a6e1b14039d28795eb2e1690286b5
format: sdf
definition:
 
  Mrv0541 06161316132D          
 
 39 43  0  0  1  0            999 V2000
   11.7122  -16.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7122  -17.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4233  -18.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925  -17.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925  -16.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4233  -16.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -18.1957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5565  -17.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565  -16.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8036  -16.5643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1840  -16.5643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1840  -15.7696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5565  -15.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -15.7696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5643  -16.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643  -15.7696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8533  -15.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0011  -18.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925  -16.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -17.3591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565  -16.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925  -15.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840  -17.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840  -14.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6898  -14.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -15.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -19.0323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8533  -14.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6062  -14.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1003  -14.0964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3892  -14.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781  -14.0964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -14.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1120  -14.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -13.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4048  -15.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2414  -15.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4924  -14.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7813  -14.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  1  0  0  0
 14 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  6  0  0  0
 16 26  1  6  0  0  0
  7 27  1  6  0  0  0
 17 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 25  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08906

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1

> <INCHI_KEY>
InChIKey=XTULMSXFIHGYFS-VLSRWLAYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.55494491885446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
538.163693965

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H29F3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14-{[(fluoromethyl)sulfanyl]carbonyl}-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl furan-2-carboxylate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.131889851

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
538.576

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.483973263296377

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.557201403217043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393545831661447

> <JCHEM_POLAR_SURFACE_AREA>
93.81

> <JCHEM_REFRACTIVITY>
130.08479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
veramyst

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08906

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluticasone furoate

> <BRANDS>
Avamys ; Veramyst 

$$$$


definition_checksum: 5829ded19312bd1334c8288856224c5b
format: sdf
definition:
  Mrv0541 06171313482D          

 32 35  0  0  1  0            999 V2000
    7.9466   -8.7523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6622   -9.1627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3756   -8.7482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3732   -7.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6576   -7.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9443   -7.9273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2286   -7.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646   -9.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1576   -7.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0911   -9.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -9.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263   -6.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7707   -8.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5553   -7.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7268   -7.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1137   -6.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3291   -6.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5114   -6.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853   -5.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0699   -5.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7373   -6.0294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -5.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498   -4.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3248   -4.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1894   -5.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3609   -6.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1455   -6.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7586   -6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5871   -5.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8025   -5.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5433   -6.5642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5919   -7.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
  4  9  1  0  0  0  0
  3 10  1  6  0  0  0
  1 11  1  6  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
  4 32  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08907

> <SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(C)C(CC2=CC=C(S2)C2=CC=C(F)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1

> <INCHI_KEY>
InChIKey=XTNGUQKDFGDXSJ-ZXGKGEBGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.50059656168001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
444.140672805

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H25FO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.520655085333334

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
444.516

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.464593647746792

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.573369338521744

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791903690129615

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
116.13530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08907

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Canagliflozin

> <SYNONYMS>
Canagliflozin hydrate 

> <BRANDS>
Invokana

$$$$


definition_checksum: 2c8abcf536aebef6df443f311267fc59
format: sdf
definition:
 
  Mrv0541 06191319262D          
 
 39 41  0  0  0  0            999 V2000
   13.2180  -12.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9291  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6820  -12.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1042  -12.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6820  -13.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5682  -12.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572  -11.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9904  -12.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7015  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4126  -12.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1656  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1656  -10.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4126  -10.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7015  -11.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4651  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4651  -11.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540  -12.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0429  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3318  -12.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6207  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6207  -11.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9096  -10.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567  -11.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9096  -12.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931  -13.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1461  -13.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931  -14.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572  -13.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5682  -13.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -13.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -14.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9904  -14.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7434  -14.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7434  -13.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9904  -13.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  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 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08909

> <SMILES>
O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2

> <INCHI_KEY>
InChIKey=ZSDBFLMJVAGKOU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
60.15746965104188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
530.266838948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H38O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis[(4-phenylbutanoyl)oxy]propan-2-yl 4-phenylbutanoate

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
7.654793657333334

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MASS>
530.6512

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565989317187939

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
149.74229999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis[(4-phenylbutanoyl)oxy]propan-2-yl 4-phenylbutanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08909

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Glycerol Phenylbutyrate

> <SYNONYMS>
Glyceryl Tri-4-Phenylbutyrate; GPB; HPN100

> <BRANDS>
Ravicti

$$$$


definition_checksum: 68ac61146303f192cb89ee8452a7ca34
format: sdf
definition:
 
  Mrv0541 06201316152D          
 
 20 22  0  0  0  0            999 V2000
   15.4857   -9.4819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3138   -9.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9888  -10.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9888   -8.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7278   -8.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7278  -10.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2021   -9.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2787  -10.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2021   -9.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2372   -8.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560   -8.7366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3138   -8.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5974  -10.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4982  -10.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4982   -8.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9700   -9.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7943   -9.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7943   -9.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7981   -9.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4982   -7.8257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
  7  9  2  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08910

> <SMILES>
NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)

> <INCHI_KEY>
InChIKey=UVSMNLNDYGZFPF-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.812774920377443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
273.074955855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H11N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-2-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.16321859799999983

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MASS>
273.2441

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.74266805587048

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.593277713635468

> <JCHEM_PKA_STRONGEST_BASIC>
1.5569195735712902

> <JCHEM_POLAR_SURFACE_AREA>
109.57000000000001

> <JCHEM_REFRACTIVITY>
69.02520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pomalidomide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08910

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pomalidomide

> <BRANDS>
Imnovid; Pomalyst

$$$$


definition_checksum: 41261de8636980019160c816606bf034
format: sdf
definition:
 
  Mrv0541 06251315462D          
 
 37 41  0  0  0  0            999 V2000
   13.7618  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7618  -14.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4729  -15.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840  -14.6820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4729  -13.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4729  -12.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7618  -12.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0089  -12.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0089  -13.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7618  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840  -12.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2978  -12.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4729  -15.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9369  -15.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9369  -13.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6480  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6480  -14.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -15.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1120  -14.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1120  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -13.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -12.5906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8231  -15.1003    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.0089  -15.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2978  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867  -13.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8756  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8756  -14.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867  -15.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2978  -14.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1227  -13.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4116  -13.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7005  -13.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4116  -14.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801  -10.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3435  -10.6246    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
  2 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 11  1  0  0  0  0
 11 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08911

> <SMILES>
CN1C(=O)C(C)=C2N(C(=O)N(C3CC3)C(=O)C2=C1NC1=CC=C(I)C=C1F)C1=CC(NC(C)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)

> <INCHI_KEY>
InChIKey=LIRYPHYGHXZJBZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.43347363544175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
615.077875874

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H23FIN5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,6H,7H-pyrido[4,3-d]pyrimidin-1-yl}phenyl)acetamide

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.182718303333332

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
615.3948

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.051625888695238

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.59598366112036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.748317509703063

> <JCHEM_POLAR_SURFACE_AREA>
102.06

> <JCHEM_REFRACTIVITY>
156.3839

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08911

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trametinib

> <SYNONYMS>
Trametinib Dimethyl Sulfoxide 

> <BRANDS>
Mekinist

$$$$


definition_checksum: 8652d6556523cfac0152c3a26a4f69d1
format: sdf
definition:
 
  Mrv0541 06251316512D          
 
 35 38  0  0  0  0            999 V2000
   15.8813  -20.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8813  -20.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5957  -21.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3102  -20.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3102  -20.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5957  -19.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5957  -18.9339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1668  -21.4087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1668  -19.7587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4623  -20.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7626  -19.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7625  -18.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0480  -18.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3336  -18.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3336  -19.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0481  -20.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0482  -20.9961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206  -20.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9556  -19.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017  -20.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5624  -20.9584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3774  -20.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8751  -21.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4507  -22.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8489  -23.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6737  -23.0585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0976  -22.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6995  -21.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5200  -19.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9269  -20.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358  -19.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7231  -19.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9423  -22.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5835  -19.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7501  -19.1754    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
  9 34  2  0  0  0  0
  9 35  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08912

> <SMILES>
CC(C)(C)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)

> <INCHI_KEY>
InChIKey=BFSMGDJOXZAERB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.70835710333269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
519.101050904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H20F3N5O2S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzene-1-sulfonamide

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.459618017333335

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MASS>
519.562

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.33627468372397

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.156412338129958

> <JCHEM_PKA_STRONGEST_BASIC>
2.9067174619240834

> <JCHEM_POLAR_SURFACE_AREA>
110.85999999999999

> <JCHEM_REFRACTIVITY>
127.5141

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08912

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dabrafenib

> <BRANDS>
Tafinlar 

> <SALTS>
Dabrafenib Mesylate 

$$$$


definition_checksum: 7e6b6c74d219ebbd130807d2bb51395b
format: sdf
definition:
  Mrv0541 08171319452D          

  3  2  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ra  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
M  ISO  1   1 223
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08913

> <SMILES>
Cl[223Ra]Cl

> <INCHI_IDENTIFIER>
InChI=1S/2ClH.Ra/h2*1H;/q;;+2/p-2/i;;1-3

> <INCHI_KEY>
InChIKey=RWRDJVNMSZYMDV-SIUYXFDKSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.263536669381411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
292.956202554

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
Cl2Ra

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloro(²²³Ra)radium

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
1.2689999999999997

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MASS>
293.924

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
12.2726

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloro(²²³Ra)radium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08913

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Radium Ra 223 Dichloride

> <SYNONYMS>
Radium-223 chloride; Radium-223 dichloride

> <BRANDS>
Alpharadin; Xofigo

$$$$


definition_checksum: c650c38899646a94ddcd7fc82676afde
format: sdf
definition:
 
  Mrv0541 07191314062D          
 
 34 37  0  0  1  0            999 V2000
   11.0134  -10.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0134  -11.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7663  -11.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4774  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4774  -10.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7663   -9.9404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1885  -11.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8995  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8995  -10.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1885   -9.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7663  -12.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6524  -11.8226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3635  -11.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0745  -11.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8274  -11.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4774  -12.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4774  -13.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1885  -14.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8995  -13.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8995  -12.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1885  -12.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6524  -14.0813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1885  -14.9597    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.3635  -10.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5449  -11.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2762  -11.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0128  -11.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2900  -10.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4910   -9.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3276   -9.7672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8201  -10.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6169  -10.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6169   -9.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8201   -9.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 13 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  9 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08916

> <SMILES>
CN(C)C\C=C\C(=O)NC1=C(O[C@H]2CCOC2)C=C2N=CN=C(NC3=CC(Cl)=C(F)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1

> <INCHI_KEY>
InChIKey=ULXXDDBFHOBEHA-CWDCEQMOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.073464922460985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
485.162995603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H25ClFN5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.7583612946666674

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
485.938

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.111597617825165

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.487393108798926

> <JCHEM_PKA_STRONGEST_BASIC>
8.806079697278541

> <JCHEM_POLAR_SURFACE_AREA>
88.61

> <JCHEM_REFRACTIVITY>
131.38039999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
afatinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08916

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Afatinib

> <SYNONYMS>
BIBW 2992

> <BRANDS>
Gilotrif

> <SALTS>
Afatinib Dimaleate

$$$$


definition_checksum: a50156af8afbb8a497f07d01cb8d40aa
format: sdf
definition:
 
  Mrv0541 08011313302D          
 
 18 19  0  0  1  0            999 V2000
   12.2919  -11.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2919  -12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9931  -12.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356  -12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356  -11.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9931  -10.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605  -12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356  -13.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605  -13.4468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1481  -12.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9730  -14.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605  -11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3855  -12.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7979  -11.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7979  -12.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6229  -12.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6229  -11.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7979  -14.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0
 10  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 11  1  6  0  0  0
 10  4  1  1  0  0  0
 10  7  1  6  0  0  0
  4  5  1  0  0  0  0
  7 12  2  0  0  0  0
  5  6  2  0  0  0  0
  7 13  1  0  0  0  0
  6  1  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1  2  2  0  0  0  0
 14 17  1  0  0  0  0
  2  3  1  0  0  0  0
 11 18  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08918

> <SMILES>
CCN(CC)C(=O)[C@]1(C[C@H]1CN)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1

> <INCHI_KEY>
InChIKey=GJJFMKBJSRMPLA-DZGCQCFKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.32721938156928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
246.173213336

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide

> <JCHEM_LOGP>
1.421706622999999

> <JCHEM_MASS>
246.348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.827548067218556

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
73.8095

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
levomilnacipran

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08918

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Levomilnacipran

> <BRANDS>
Fetzima

> <SALTS>
Levomilnacipran Hydrochloride

$$$$


definition_checksum: 1809563dd4ca2d087005cfcb453883ae
format: sdf
definition:
  Mrv0541 10081313262D          

 15 15  0  0  0  0            999 V2000
   14.9738   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2725   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7163   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7163  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4175   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4175  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3997   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6853   -9.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3997   -8.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3997   -9.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08924

> <SMILES>
CC(CC1=CC=CC=C1)\N=C\C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1/C11H12Cl3N/c1-9(15-8-11(12,13)14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b15-8+

> <INCHI_KEY>
InChIKey=VBZDETYCYXPOAK-OVCLIPMQNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.357229176336975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
263.00353251

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12Cl3N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-(1-phenylpropan-2-yl)(2,2,2-trichloroethylidene)amine

> <JCHEM_LOGP>
4.036473384666666

> <JCHEM_MASS>
264.579

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.3585141129175735

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
67.9731

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
amfecloral

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08924

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amfecloral

> <SYNONYMS>
Amphecloral

> <BRANDS>
Acutran

$$$$


definition_checksum: 006eec129354e385db8283b060ee6e46
format: sdf
definition:
  Mrv0541 10091309232D          

 18 19  0  0  0  0            999 V2000
   10.6425   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3570  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0715  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0715   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3570   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8007   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5152   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2297   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9281   -9.4875    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    9.8420   -8.6685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   -8.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247   -9.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757   -9.8224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021   -9.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077   -8.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969  -11.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5152  -10.7249    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
  8 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08928

> <SMILES>
CC(=O)NC1=CC(=CC=C1O)[As]1SCC(CO)S1

> <INCHI_IDENTIFIER>
InChI=1/C11H14AsNO3S2/c1-7(15)13-10-4-8(2-3-11(10)16)12-17-6-9(5-14)18-12/h2-4,9,14,16H,5-6H2,1H3,(H,13,15)

> <INCHI_KEY>
InChIKey=MRUDSZSRLQAPOG-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.91557173754548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
346.963106116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14AsNO3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-hydroxy-5-[4-(hydroxymethyl)-1,3,2-dithiarsolan-2-yl]phenyl}acetamide

> <JCHEM_LOGP>
1.1142000000000003

> <JCHEM_MASS>
347.285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.828585886630663

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.523478073560646

> <JCHEM_PKA_STRONGEST_BASIC>
-2.783282211685032

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
73.33429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
arsthinol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08928

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Arsthinol

> <SYNONYMS>
Arsthinenol

> <BRANDS>
Balarsen

$$$$


definition_checksum: 9aa34862e1af018b0c4b2a96ec14f086
format: sdf
definition:
  Mrv0541 01231416132D          

 31 34  0  0  0  0            999 V2000
    2.8452   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -0.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -0.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -0.0969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1440    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -1.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0423   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    0.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -0.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902    1.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5376   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5376   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8365   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.3344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390   -1.3344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    0.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  7 15  2  0  0  0  0
  6 16  1  0  0  0  0
  5 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
  9 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08930

> <SMILES>
[H][C@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2

> <INCHI_IDENTIFIER>
InChI=1/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/s2

> <INCHI_KEY>
InChIKey=RHWKPHLQXYSBKR-PJJZDBKBNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.98662524770929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
419.129277143

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19F2N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0³,⁸]tetradeca-10,13-diene-13-carboxamide

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.1042522260000007

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MASS>
419.3788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.67982078385776

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.697648411030762

> <JCHEM_PKA_STRONGEST_BASIC>
0.2782019094755992

> <JCHEM_POLAR_SURFACE_AREA>
99.18

> <JCHEM_REFRACTIVITY>
102.7653

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0³,⁸]tetradeca-10,13-diene-13-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08930

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dolutegravir

> <BRANDS>
Tivicay

> <SALTS>
Dolutegravir Sodium

$$$$


definition_checksum: 8617a569d227de237ab70d24773620e2
format: sdf
definition:
  Mrv0541 12291314592D          

 32 34  0  0  0  0            999 V2000
   -3.9732    1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    1.4508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    1.8633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    1.5947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194    2.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    2.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    0.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331   -0.7949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -0.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -0.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -0.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.6199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -1.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -0.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362   -1.9554    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    2.0926    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  4  8  2  0  0  0  0
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  6  9  1  0  0  0  0
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 17 18  1  0  0  0  0
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 23 24  1  0  0  0  0
 18 20  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 14 28  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08932

> <SMILES>
CCCNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)

> <INCHI_KEY>
InChIKey=JGCMEBMXRHSZKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.55128486306707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
585.963349142

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20Br2N6O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfamoyl}(propyl)amine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.685126328333334

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MASS>
588.273

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.266879394402345

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.763337122181313

> <JCHEM_PKA_STRONGEST_BASIC>
2.258853505671414

> <JCHEM_POLAR_SURFACE_AREA>
128.22000000000003

> <JCHEM_REFRACTIVITY>
126.98400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfamoyl}(propyl)amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08932

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
MACITENTAN

> <BRANDS>
OPSUMIT

$$$$


definition_checksum: d4d6861b28e671f451406d8a707e5d02
format: sdf
definition:
  Mrv0541 12311310462D          

 21 23  0  0  0  0            999 V2000
   -2.5892   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -2.4544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -2.4544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    0.4650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -0.8044    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0172    1.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    2.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    1.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -0.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  2  0  0  0  0
  5 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 10  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08933

> <SMILES>
ClC1=CC=C(C2CS\C(S2)=C(\C#N)N2C=CN=C2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+

> <INCHI_KEY>
InChIKey=YTAOBBFIOAEMLL-WYMLVPIENA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.26739974484356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
352.961494097

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9Cl2N3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-(1H-imidazol-1-yl)acetonitrile

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.069960693666666

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
354.277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.342156685632852

> <JCHEM_POLAR_SURFACE_AREA>
41.61

> <JCHEM_REFRACTIVITY>
101.00049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-(imidazol-1-yl)acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08933

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
LULICONAZOLE

> <SYNONYMS>
NND-502

> <BRANDS>
Lulicon; LUZU

$$$$


definition_checksum: e755753adf2957d1d1b4a76bed277b32
format: sdf
definition:
  Mrv0541 01041412102D          

 36 38  0  0  0  0            999 V2000
   -4.8437   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632   -0.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813   -0.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4668   -1.2886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -0.8037    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2852   -0.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -0.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -1.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -1.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291   -1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813   -0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664   -0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -0.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0595   -2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3144   -1.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5444   -2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -2.8561    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -2.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0990   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5279   -0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    0.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424    0.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 13  1  6  0  0  0
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 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 16  1  1  0  0  0
 18 20  1  1  0  0  0
 18 21  1  6  0  0  0
 17 22  1  6  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 25  1  1  0  0  0
 24 29  2  0  0  0  0
 28 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 36  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08934

> <SMILES>
CC(C)OC(=O)[C@H](C)N[P@](=O)(OCC1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16?,18+,20+,22+,36-/s2

> <INCHI_KEY>
InChIKey=TTZHDVOVKQGIBA-YUFAQMEMNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.886731670233715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
529.162544258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29FN3O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl (2S)-2-{[(S)-{[(3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.2836041453333324

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MASS>
529.4525

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.303225872837805

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.384753402140761

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8535951513649893

> <JCHEM_POLAR_SURFACE_AREA>
152.73000000000002

> <JCHEM_REFRACTIVITY>
121.59160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl (2S)-2-{[(S)-[(3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy(phenoxy)phosphoryl]amino}propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08934

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
SOFOSBUVIR

> <SYNONYMS>
GS-7977; PSI-7977

> <BRANDS>
SOVALDI

$$$$


definition_checksum: 368187a4626dde60ef9e8a05e31914ac
format: sdf
definition:
  Mrv0541 01281414032D          

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 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 10  3  1  0  0  0  0
 14 12  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08936

> <SMILES>
CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3

> <INCHI_KEY>
InChIKey=WFNAKBGANONZEQ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.49784394398574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
300.139326389

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21ClN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-chlorophenyl)(phenyl)methyl]-4-methylpiperazine

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.150047025666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
300.826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.00343762517937

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
89.73840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorcyclizine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08936

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chlorcyclizine

> <SYNONYMS>
Chlorcyclizin; Chlorcyclizine; Chlorcyclizinum; Clorciclizina

> <BRANDS>
Di-Paralene; Mantadil; Pruresidine; Trihistan; Zimin

> <SALTS>
Chlorcyclizine Hydrochloride

$$$$


name: 114
definition_checksum: e36f8d6623d9ee42dffbcff0cbd148e4
format: sdf
definition:
114
  Mrv0541 02231214272D          

 16 16  0  0  0  0            999 V2000
    6.3799    0.2063    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  6 16  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00114

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
InChIKey=NGVDGCNFYWLIFO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.89888718130824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
247.024573569

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10NO6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-2.0856087036128135

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
247.1419

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.691277029499376

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6802986106557465

> <JCHEM_PKA_STRONGEST_BASIC>
4.109012435085948

> <JCHEM_POLAR_SURFACE_AREA>
116.95

> <JCHEM_REFRACTIVITY>
54.746300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00114

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Pyridoxal Phosphate

> <SYNONYMS>
Codecarboxylase; PLP; Pyridoxal 5-phosphate; Pyridoxal 5'-phosphate; Pyridoxal P; Pyridoxal-5P; Pyridoxal-P

> <BRANDS>
Biosechs; Himitan; Vitazechs

$$$$


name: 142
definition_checksum: 1e9d4ccb69de5ced2f791e11771f5800
format: sdf
definition:
142
  Mrv0541 02231214282D          

 10  9  0  0  1  0            999 V2000
    4.5079    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  7  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00142

> <SMILES>
N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.3211868607686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
147.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminopentanedioic acid

> <ALOGPS_LOGP>
-3.54

> <JCHEM_LOGP>
-3.241447075983049

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MASS>
147.1293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.27124634014693

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8777772810395925

> <JCHEM_PKA_STRONGEST_BASIC>
9.536217151721162

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
31.287699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-glutamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00142

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
L-Glutamic Acid

> <SYNONYMS>
(2S)-2-Aminopentanedioic acid; (S)-2-Aminopentanedioic acid; (S)-Glutamic acid; Glu; Glutamic acid; L-Glutamate; L-Glutaminic acid

$$$$


name: 157
definition_checksum: 24b80d3df14ec0cecd36a6dc117617f6
format: sdf
definition:
157
  Mrv0541 02231214292D          

 44 48  0  0  1  0            999 V2000
    6.9922    1.8744    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    8.4135    2.0213    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.9010    0.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3032    2.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050    0.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9898    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667    1.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604    2.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4759    1.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7504    2.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084    2.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0766    1.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3756    0.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7226    1.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4392    0.9718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6321    0.8334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9025    1.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1159    0.1652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7582    1.0241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5785    0.9364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5880    1.8314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9154    1.6895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5707    1.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2737    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9790    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0809    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3372    2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7862    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6319    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  6  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  1  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
 24  5  1  6  0  0  0
 25  6  1  6  0  0  0
 28  7  1  6  0  0  0
 29  8  1  6  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 16 43  2  0  0  0  0
 27 17  1  1  0  0  0
 17 34  1  0  0  0  0
 17 36  1  0  0  0  0
 31 18  1  1  0  0  0
 18 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 36  2  0  0  0  0
 19 38  1  0  0  0  0
 20 34  2  0  0  0  0
 20 44  1  0  0  0  0
 21 42  1  0  0  0  0
 21 44  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 32  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  1  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 37 41  2  0  0  0  0
 38 42  2  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00157

> <SMILES>
NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

> <INCHI_KEY>
InChIKey=BOPGDPNILDQYTO-NNYOXOHSSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.65192655578967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
665.124771695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29N7O14P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4R,5R)-5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-6.471755840083135

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
665.441

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.7855441775406575

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.0347696301673475

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693627326843

> <JCHEM_POLAR_SURFACE_AREA>
317.61999999999995

> <JCHEM_REFRACTIVITY>
142.99969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00157

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
NADH

> <SYNONYMS>
1,4-dihydronicotinamide adenine dinucleotide; DPNH; nicotinamide adenine dinucleotide (reduced)

$$$$


definition_checksum: bb02d7b3e58f228fda5557a9db879d54
format: sdf
definition:
  Mrv0541 02231215232D          

 17 18  0  0  1  0            999 V2000
    5.9370   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01322

> <SMILES>
COC1=CC(=O)OC(C1)\C=C\C1=CCCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3/b8-7+

> <INCHI_KEY>
InChIKey=OMNGEVNATYFZGG-BQYQJAHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.664280595935725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
232.109944378

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(E)-2-(cyclohexa-1,5-dien-1-yl)ethenyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.050274421666667

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MASS>
232.275

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.54852809021194

> <JCHEM_PKA_STRONGEST_BASIC>
-4.788416686842659

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
70.37970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(E)-2-(cyclohexa-1,5-dien-1-yl)ethenyl]-4-methoxy-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01322

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Kava

$$$$


name: AND
definition_checksum: deda2f42a339576622c3492653e0db87
format: sdf
definition:
AND
  Mrv0541 02231215402D          

 25 28  0  0  0  0            999 V2000
    1.4289   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    0.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3334    0.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455    1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469    0.5885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0849   -0.0422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8971    0.1030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1954   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -0.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2590    0.4433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9103    0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639   -0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -0.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -0.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    1.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 22  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 11 21  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 15 25  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01708

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=FMGSKLZLMKYGDP-USOAJAOKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.094008682923715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.361705055333334

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
288.4244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.957705855663583

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505502594

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972434077338853

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.65889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydroepiandrosterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01708

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Dehydroepiandrosterone

> <SYNONYMS>
Prasterone

> <BRANDS>
Fidelin; OVIGYN-D

$$$$


definition_checksum: e799e24301c57e2764327f6580a7016d
format: sdf
definition:
  Mrv0541 03091311122D          

 15 14  0  0  1  0            999 V2000
   16.4584   -4.2762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7441   -3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0296   -4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6007   -4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3151   -3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0296   -5.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7441   -3.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8862   -3.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1729   -3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8874   -4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6019   -3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6019   -3.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3163   -4.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026   -3.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7276   -3.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  1  1  0  0  0  0
  2  7  2  0  0  0  0
  3  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  3  5  1  0  0  0  0
  5  4  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01783

> <SMILES>
CC(C)(CO)C(O)C(=O)NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)

> <INCHI_KEY>
InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.915355629120093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
219.110672659

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.3553751066666662

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MASS>
219.235

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.685728183953426

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3547414254714205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7860052632571373

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
51.5111

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pantothenic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01783

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Pantothenic acid

> <SYNONYMS>
(+)-Pantothenic acid; D-pantothenic acid; Pantothenate; Vitamin B5

> <SALTS>
Calcium pantothenate

$$$$


name: 1892
definition_checksum: 0b0f813c48499e40a68d34a01cd4a012
format: sdf
definition:
1892
  Mrv0541 02231215482D          

 39 40  0  0  0  0            999 V2000
    1.8183    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090   -1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -1.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634    2.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086    1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560    2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    3.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    3.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933   -1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -2.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -2.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045   -3.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -3.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0148    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000    0.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 16 37  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
  7 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01892

> <SMILES>
CC(C)C(=O)C12C(O)=C(CC=C(C)C)C(=O)C(CC=C(C)C)(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3

> <INCHI_KEY>
InChIKey=IWBJJCOKGLUQIZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
64.08902663548044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
536.386560152

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H52O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
9.666358571

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MASS>
536.785

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.034426732855696

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.315648055772691

> <JCHEM_PKA_STRONGEST_BASIC>
-6.597335540444267

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
166.68250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01892

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Hyperforin

> <SYNONYMS>
Hiperforina; Hyperforine

$$$$


definition_checksum: 577972e8e29cf0ed6b951b84fed149ab
format: sdf
definition:
  Mrv0541 02231215532D          

 48 50  0  0  1  0            999 V2000
    1.5299    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    1.1057    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6377    0.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    1.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    1.0029    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2400    0.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111    0.4372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8380   -0.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -0.6166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0934    0.0664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9180    0.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869    0.7176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8161    1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    2.1049    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496    1.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    2.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    2.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -1.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -2.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -2.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   -2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309   -2.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201   -2.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266   -3.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503   -4.1421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    0.4886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6916   -0.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    1.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574    0.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    1.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    1.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079    0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161    1.3629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01992

> <SMILES>
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14+,15-,16-,20+/m0/s1

> <INCHI_KEY>
InChIKey=RGJOEKWQDUBAIZ-VPHNIEJBSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
67.10002112927702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
767.115208365

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H36N7O16P3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-6.815818430386722

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MASS>
767.534

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045153544443

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479624787852

> <JCHEM_PKA_STRONGEST_BASIC>
4.946043849022175

> <JCHEM_POLAR_SURFACE_AREA>
346.5599999999999

> <JCHEM_REFRACTIVITY>
162.74020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01992

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Coenzyme A

> <SYNONYMS>
3'-phosphoadenosine-(5')diphospho(4')pantatheine; CoA; CoA-SH; CoASH; HSCoA

$$$$


name: [NO NAME]
definition_checksum: cbfc5e3bd28eb34db18b6b1a10a6446f
format: sdf
definition:
[NO NAME]
  Mrv0541 04211221232D          
Created with ChemWriter - http://chemwriter.com
 11 12  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3000    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  7  1  0  0  0  0
  7  1  1  0  0  0  0
  1  2  1  0  0  0  0
  7 10  1  1  0  0  0
  9 11  1  1  0  0  0
 11 10  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03852

> <SMILES>
C[C@@]12CC[C@@H](CC1)C(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+

> <INCHI_KEY>
InChIKey=WEEGYLXZBRQIMU-WAAGHKOSSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.537951798375282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
154.135765198

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1s,4s)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.3484196063333327

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
154.2493

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.205900916339655

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
45.8609

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8-cineole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03852

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Eucalyptol

> <SYNONYMS>
1,8-Cineole; 1,8-epoxy-p-menthane; 1,8-oxido-p-menthane; cajeputol; cineole

$$$$


definition_checksum: 87036e3374205bbd61daca9425ca4638
format: sdf
definition:
  Mrv0541 02231217342D          

 13 12  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 11  1  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04272

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
InChIKey=KRKNYBCHXYNGOX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.535026604328738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
192.02700261

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MASS>
192.1235

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
35.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04272

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Citric Acid

> <SYNONYMS>
2-Hydroxytricarballylic acid; 3-Carboxy-3-hydroxypentane-1,5-dioic acid; 3-Carboxy-3-hydroxypentane-1,5-dioic acid; Citronensäure

$$$$


definition_checksum: a6a844202ccc0c87af423787cc5324c3
format: sdf
definition:
  Mrv0541 02241213002D          

 29 34  0  0  1  0            999 V2000
    6.0247   -9.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -9.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8093  -10.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2943   -9.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8093   -8.8701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0789  -10.6175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0789   -9.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8635  -10.8723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3484  -10.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8635   -9.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331  -10.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331  -11.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484  -11.5398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3572   -8.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943  -10.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5939  -11.2848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8635  -11.6973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0789  -11.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305  -11.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -8.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426   -8.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250  -10.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284   -8.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7462  -12.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9212  -12.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4178  -13.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750  -13.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5784  -12.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  6  0  0  0
 10  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  1 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15  6  1  0  0  0  0
  6 16  1  1  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 18  1  1  0  0  0
 12 19  2  0  0  0  0
  4 20  1  1  0  0  0
  5 21  1  1  0  0  0
  7 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 16  1  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06743

> <SMILES>
C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=FPUXKXIZEIDQKW-VKMVSBOZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.35433575411503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
408.142032366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24O9

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.3367835960000002

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
408.3992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.370443322067253

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.767948781258566

> <JCHEM_PKA_STRONGEST_BASIC>
-4.076463268690968

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
90.17450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06743

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
ginkgolide-A

$$$$


definition_checksum: 826bd9d65da9826fa84f7b0da2adb1d1
format: sdf
definition:
  Mrv0541 02241213002D          

 30 35  0  0  1  0            999 V2000
    6.0247   -9.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -9.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094  -10.2050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2943   -9.5376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8094   -8.8701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0789  -10.6176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0789   -9.7925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8636  -10.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3485  -10.2050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8636   -9.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1332  -10.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1332  -11.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3485  -11.5399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3573   -8.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943  -10.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5940  -11.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8636  -11.6974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0789  -11.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7306  -11.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -8.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996  -11.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427   -8.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285   -9.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251  -10.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285   -8.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7463  -12.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213  -12.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2501  -12.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213  -13.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5785  -12.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  6  0  0  0
 10  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  1 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15  6  1  0  0  0  0
  6 16  1  1  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 18  1  1  0  0  0
 12 19  2  0  0  0  0
  4 20  1  1  0  0  0
 15 21  1  1  0  0  0
  5 22  1  1  0  0  0
  7 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 16  1  0  0  0  0
 23 25  2  0  0  0  0
 13 26  1  6  0  0  0
 17 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06744

> <SMILES>
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=SQOJOAFXDQDRGF-MMQTXUMRSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.20144330077305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
424.136946988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-0.5822125509999996

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
424.3986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.305421395496875

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70994054475649

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4968247045047107

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
91.38199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06744

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
ginkgolide-B

$$$$


definition_checksum: 4097a9c0a1df7855aa63976737cf4009
format: sdf
definition:
  Mrv0541 02241213002D          

 31 36  0  0  1  0            999 V2000
    6.0248   -9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248   -9.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094  -10.2051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2944   -9.5377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8094   -8.8702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0790  -10.6176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0790   -9.7926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8637  -10.8725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3486  -10.2051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8637   -9.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1332  -10.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1332  -11.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3486  -11.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3573   -8.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944  -10.8725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5941  -11.2850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8637  -11.6975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0790  -11.9525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7307  -11.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   -8.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996  -11.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427   -8.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285   -9.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251  -10.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285   -8.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7464  -12.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213  -12.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4180  -13.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752  -13.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5786  -12.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929  -12.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  6  0  0  0
 10  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  1 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15  6  1  0  0  0  0
  6 16  1  1  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 12 19  2  0  0  0  0
  4 20  1  1  0  0  0
 15 21  1  1  0  0  0
  5 22  1  1  0  0  0
  7 23  1  1  0  0  0
 23 24  1  0  0  0  0
 16 24  1  1  0  0  0
 23 25  2  0  0  0  0
 13 26  1  6  0  0  0
 17 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 18 31  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06745

> <SMILES>
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=AMOGMTLMADGEOQ-DTDWCABLSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08999673866784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
440.13186161

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-1.5791624279999996

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MASS>
440.398

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.29373297283482

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70463173471291

> <JCHEM_PKA_STRONGEST_BASIC>
-3.301131039543355

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
92.66649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06745

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
ginkgolide-C

$$$$


definition_checksum: 6f3d7061104fbf205f6dd15555b70482
format: sdf
definition:
  Mrv0541 02241213002D          

 30 35  0  0  1  0            999 V2000
    7.1015   -8.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015   -9.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -9.6457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3710   -8.9783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8861   -8.3108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1557  -10.0582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1557   -9.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9403  -10.3131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4253   -9.6457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9403   -8.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099   -9.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099  -10.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4253  -10.9806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4340   -8.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710  -10.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707  -10.7256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9403  -11.1381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1557  -11.3931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8074  -11.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3526   -7.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8194   -7.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052   -8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018   -9.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052   -7.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8230  -11.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9980  -11.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4946  -12.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518  -12.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6552  -12.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6696  -11.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  6  0  0  0
 10  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  1 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15  6  1  0  0  0  0
  6 16  1  1  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 12 19  2  0  0  0  0
  4 20  1  1  0  0  0
  5 21  1  1  0  0  0
  7 22  1  1  0  0  0
 22 23  1  0  0  0  0
 16 23  1  1  0  0  0
 22 24  2  0  0  0  0
 13 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06746

> <SMILES>
C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=LMEHVEUFNRJAAV-UKWFQYJJSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25919507586119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
424.136946988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,6R,7S,8S,9R,10S,11S,13S,16S,17R)-8-tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.6601662809999991

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
424.3986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.35772521720368

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.76208044040018

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2989872231112054

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
91.459

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,6R,7S,8S,9R,10S,11S,13S,16S,17R)-8-tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06746

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
ginkgolide-J

$$$$


definition_checksum: 6f6a2599dd333889896bed8587c9655f
format: sdf
definition:
  Mrv0541 02241213002D          

 30 35  0  0  1  0            999 V2000
    7.1015   -8.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015   -9.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -9.6458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3711   -8.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -8.3109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1558  -10.0583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1558   -9.2333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9404  -10.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4254   -9.6458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9404   -8.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2100   -9.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2100  -10.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4254  -10.9807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4341   -8.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711  -10.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6708  -10.7257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9404  -11.1382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1558  -11.3932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8075  -11.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764  -11.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195   -7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0053   -8.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5019   -9.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0053   -7.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8231  -11.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9981  -11.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4947  -12.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519  -12.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6553  -12.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6697  -11.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  6  0  0  0
 10  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  1 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15  6  1  0  0  0  0
  6 16  1  1  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  1  0  0  0
  5 21  1  1  0  0  0
  7 22  1  1  0  0  0
 22 23  1  0  0  0  0
 16 23  1  1  0  0  0
 22 24  2  0  0  0  0
 13 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06747

> <SMILES>
C[C@H]1C2[C@@H](OC1=O)[C@H](O)[C@]13[C@@H]4OC(=O)[C@]21O[C@@H]1OC(=O)[C@H](O)[C@]31[C@@H]([C@H]4O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6?,7+,8+,9-,10-,11-,12+,16-,18-,19+,20+/m0/s1

> <INCHI_KEY>
InChIKey=KDKROYXEHCYLJQ-FJFAJXJPSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.37172457890237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
424.136946988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6R,7S,8S,9R,10S,11R,12R,13R,16S)-8-tert-butyl-6,9,12-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-0.9239820460000009

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
424.3986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.356226311772904

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.046694404213882

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3010627504948387

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
91.5786

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6R,7S,8S,9R,10S,11R,12R,13R,16S)-8-tert-butyl-6,9,12-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06747

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
ginkgolide-M

$$$$


definition_checksum: 9df8480632976ee9e7b8920b023bef5a
format: sdf
definition:
  Mrv0541 02241213002D          

 75 82  0  0  1  0            999 V2000
   15.1996   -4.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9141   -4.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6285   -4.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3430   -4.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0575   -4.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7719   -4.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4864   -4.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0661   -3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2009   -4.4606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9154   -4.8731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9154   -5.6981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2009   -6.1106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4864   -5.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2008   -3.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6298   -4.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6298   -6.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2009   -6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9154   -7.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4851   -4.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1996   -5.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7813   -8.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4958   -7.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2103   -8.1591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2103   -8.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4958   -9.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7813   -8.9841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.3390   -8.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8712   -9.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0741   -9.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6189   -9.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9154   -9.8108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2007   -9.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2007   -8.5850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9154   -8.1726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6189   -8.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9154  -10.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3597   -8.9002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6452   -9.3127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.6452   -7.6627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3597   -8.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2162   -7.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6452   -6.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307   -6.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6893  -10.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8643  -11.1725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1400  -10.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4357  -11.2071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4557  -12.0318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1800  -12.4269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8842  -11.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7114  -10.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7515  -12.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2000  -13.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4958  -13.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1377   -9.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1996   -7.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  1  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 30 24  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06748

> <SMILES>
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1

> <INCHI_KEY>
InChIKey=NODILNFGTFIURN-USYOXQFSSA-N

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
117.64898205302417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
1078.592374564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C53H90O22

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.9210698356666672

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
1079.2685

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.186237607957729

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.752724815252483

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486743719488306

> <JCHEM_POLAR_SURFACE_AREA>
357.06000000000006

> <JCHEM_REFRACTIVITY>
260.9266000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06748

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
ginsenoside C

$$$$


definition_checksum: 9fab134d7553b691ee4446080299c0ca
format: sdf
definition:
  Mrv0541 02241213002D          

 77 84  0  0  1  0            999 V2000
   15.1996   -4.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9141   -4.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3430   -4.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4864   -4.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0661   -3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2009   -4.4606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.7813   -8.9841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.3390   -8.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8712   -9.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0741   -9.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3336   -9.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6189   -9.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9154   -9.8108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2007   -9.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2007   -8.5850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9154   -8.1726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6189   -8.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4861   -9.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0481   -9.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3597   -8.9002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6452   -9.3127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9307   -8.9002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9307   -8.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6452   -7.6627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3597   -8.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2162   -7.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6452   -6.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1400  -10.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4357  -11.2071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4557  -12.0318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1800  -12.4269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2000  -13.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4958  -13.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1377   -9.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  1  0  0  0
  5  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  1  0  0  0
 11 16  1  6  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 27 23  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 23  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 31  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 34  1  6  0  0  0
 34 37  1  0  0  0  0
 35  5  1  1  0  0  0
 32 38  1  1  0  0  0
 22 39  1  1  0  0  0
 28 40  1  1  0  0  0
 34 41  1  6  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  1  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 48 52  1  6  0  0  0
 49 53  1  1  0  0  0
 50 18  1  6  0  0  0
 47 54  1  1  0  0  0
 45 55  1  0  0  0  0
 56 44  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 56  1  0  0  0  0
 58 62  1  1  0  0  0
 59 63  1  6  0  0  0
 60 64  1  1  0  0  0
 64 65  1  0  0  0  0
 67 66  1  6  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 67  1  0  0  0  0
 69 73  1  6  0  0  0
 70 74  1  1  0  0  0
 71 75  1  6  0  0  0
 75 76  1  0  0  0  0
 57 66  1  6  0  0  0
 68 77  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06749

> <SMILES>
C[C@@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]2CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@](C)(CCC=C(C)C)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C54H92O23/c1-22(2)10-9-13-54(8,77-49-45(69)41(65)38(62)31(74-49)21-70-47-43(67)39(63)35(59)28(18-55)71-47)25-12-15-53(7)34(25)27(58)17-26-33-23(3)16-32(51(4,5)24(33)11-14-52(26,53)6)75-50-46(42(66)37(61)30(20-57)73-50)76-48-44(68)40(64)36(60)29(19-56)72-48/h10,23-50,55-69H,9,11-21H2,1-8H3/t23-,24-,25+,26-,27-,28-,29-,30-,31-,32+,33?,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48+,49+,50+,52-,53-,54+/m1/s1

> <INCHI_KEY>
InChIKey=JRZQHNRYHFRTFZ-MHMDWUMYSA-N

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
119.28708162480376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_EXACT_MASS>
1108.60293925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C54H92O23

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,3R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-3,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-1.564432801333334

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MASS>
1109.2945

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.1851344216993

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75160595431018

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486743719562353

> <JCHEM_POLAR_SURFACE_AREA>
377.2900000000001

> <JCHEM_REFRACTIVITY>
266.96260000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,3R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-3,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06749

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
ginsenoside Rb1

$$$$


definition_checksum: d17169324c1cc158ee8451e7d6cf9022
format: sdf
definition:
  Mrv0541 02241213012D          

 56 61  0  0  1  0            999 V2000
    5.6212   -7.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356   -7.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0502   -7.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7646   -7.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791   -7.5159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1935   -7.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9080   -7.5159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4877   -6.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6225   -7.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3370   -7.5159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3370   -8.3409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6225   -8.7534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9080   -8.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6225   -6.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0515   -7.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0515   -8.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6225   -9.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3370   -9.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067   -7.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212   -8.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029  -10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174  -10.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.6319  -11.6269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9174  -12.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029  -11.6269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3464  -10.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0608  -10.8019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0608  -11.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464  -12.0394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3464   -9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0608   -9.1519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7753   -9.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7753  -10.3894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4897   -9.1519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2042   -9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2042  -10.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335   -8.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8801   -9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335   -9.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7606  -11.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928  -12.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233  -12.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958  -11.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462  -13.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712  -13.6195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9954  -13.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6997  -13.6542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6797  -14.4789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9554  -14.8739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2512  -14.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155  -12.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4240  -13.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840  -14.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354  -15.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6397  -16.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  1  0  0  0
  5  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  1  0  0  0
 11 16  1  6  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 27 23  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 23  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 31  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 34  1  6  0  0  0
 34 37  1  0  0  0  0
 35  5  1  1  0  0  0
 32 38  1  1  0  0  0
 22 39  1  1  0  0  0
 28 40  1  1  0  0  0
 34 41  1  6  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  1  0  0  0
 30 45  1  6  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
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 48 53  1  1  0  0  0
 49 54  1  6  0  0  0
 50 55  1  1  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06750

> <SMILES>
C[C@@H]1C[C@H](O)C(C)(C)[C@@H]2[C@H](C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@](C)(CCC=C(C)C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O14/c1-19(2)10-9-12-42(8,56-38-36(52)34(50)32(48)26(18-44)55-38)21-11-13-40(6)29(21)23(45)15-22-28-20(3)14-27(46)39(4,5)30(28)24(16-41(22,40)7)53-37-35(51)33(49)31(47)25(17-43)54-37/h10,20-38,43-52H,9,11-18H2,1-8H3/t20-,21+,22-,23-,24+,25-,26-,27+,28?,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,40-,41-,42+/m1/s1

> <INCHI_KEY>
InChIKey=BPULMONLIRTBIG-SIWKGUCZSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
88.1986590292776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
800.492207012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H72O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,3R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-3,6,6,10,11-pentamethyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.6684736929999997

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
801.0127

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43046873033467

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909332121092062

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542798836

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999994

> <JCHEM_REFRACTIVITY>
203.72850000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,3R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-3,6,6,10,11-pentamethyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06750

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Ginsenoside Rg1

$$$$


name: 574
definition_checksum: 3a182cfe333d5ef7efafabcd5c670d28
format: sdf
definition:
574
  Mrv0541 02231214472D          

 16 16  0  0  1  0            999 V2000
    3.6830    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00574

> <SMILES>
CCNC(C)CC1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3

> <INCHI_KEY>
InChIKey=DBGIVFWFUFKIQN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.50663746353323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
231.123484132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16F3N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl({1-[3-(trifluoromethyl)phenyl]propan-2-yl})amine

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.4714873116666665

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
231.2573

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.215413995825989

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
59.202099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenfluramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00574

> <DRUG_GROUPS>
illicit; withdrawn

> <GENERIC_NAME>
Fenfluramine

> <SYNONYMS>
Fenfluramina; Fenfluraminum

> <BRANDS>
Adifax; Ponderax; Pondimin

> <SALTS>
Fenfluramine hydrochloride

$$$$


name: 1230
definition_checksum: cfe5a23a75b3330fbe98f307759a9025
format: sdf
definition:
1230
  Mrv0541 02231215202D          

 13 14  0  0  1  0            999 V2000
    2.3888    0.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    1.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01230

> <SMILES>
NC1=NC(=O)C(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)

> <INCHI_KEY>
InChIKey=NRNCYVBFPDDJNE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.040561196005214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
176.05857751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-5-phenyl-4,5-dihydro-1,3-oxazol-4-one

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.800027732

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MASS>
176.172

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.953646792407326

> <JCHEM_PKA_STRONGEST_BASIC>
0.9878962542048974

> <JCHEM_POLAR_SURFACE_AREA>
64.67999999999999

> <JCHEM_REFRACTIVITY>
45.70230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pemoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01230

> <DRUG_GROUPS>
illicit; withdrawn

> <GENERIC_NAME>
Pemoline

> <BRANDS>
Betanamin; Ceractiv; Cylert; Tradon

$$$$


