# compounds

name: 1223
definition_checksum: 2c60c3479cd60cba19f1dbcbf226b289
format: sdf
definition:
1223
  Mrv0541 02231215202D          

 30 31  0  0  0  0            999 V2000
    6.5489    9.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    3.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199    6.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199    1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    6.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    1.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    8.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    2.5741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    8.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    2.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    6.9567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    4.8416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    7.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    8.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    8.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    7.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    5.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199    8.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    7.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  2  0  0  0  0
 12 16  1  0  0  0  0
 12 28  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01223

> <SMILES>
NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2

> <INCHI_KEY>
InChIKey=FQPFAHBPWDRTLU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.85540087856322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
420.198199306

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H24N10O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione); ethane-1,2-diamine

> <JCHEM_LOGP>
-0.7693216573333334

> <JCHEM_MASS>
420.4264

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.815127426971927

> <JCHEM_PKA_STRONGEST_BASIC>
-0.77711753278622

> <JCHEM_POLAR_SURFACE_AREA>
69.30000000000001

> <JCHEM_REFRACTIVITY>
44.9345

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethylenediamine; bis(theophylline)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01223

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aminophylline

> <SYNONYMS>
Aminophyllin

> <BRANDS>
Minomal; Phyllocontin; Somophyllin; Truphylline

$$$$


name: 1224
definition_checksum: c9c386d49485cdfeb09d4c19b52abc25
format: sdf
definition:
1224
  Mrv0541 02231215202D          

 27 30  0  0  0  0            999 V2000
    4.0279   -4.2678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    1.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    4.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -0.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -1.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -2.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    1.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -3.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -3.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711   -3.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -4.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918   -4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2148   -4.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01224

> <SMILES>
OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

> <INCHI_KEY>
InChIKey=URKOMYMAXPYINW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.78085656642276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
383.166747749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.8079425159999998

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
383.507

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121227695042847

> <JCHEM_PKA_STRONGEST_BASIC>
7.064644323860867

> <JCHEM_POLAR_SURFACE_AREA>
48.300000000000004

> <JCHEM_REFRACTIVITY>
114.08540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quetiapine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01224

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Quetiapine

> <BRANDS>
Seroquel

$$$$


name: 1225
definition_checksum: 7757dc28d6b918c62cec30f4acc7de06
format: sdf
definition:
1225
  Mrv0541 02231215202D          

 70 73  0  0  1  0            999 V2000
    5.2224    2.7597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9219   -0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969   -2.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0818    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5423   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1924   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  2  0  0  0  0
  1 27  2  0  0  0  0
  1 43  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  2  0  0  0  0
  2 30  2  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  3 33  2  0  0  0  0
  3 34  2  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  4 38  2  0  0  0  0
  4 39  2  0  0  0  0
  5 22  1  0  0  0  0
  5 40  1  0  0  0  0
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 64 65  1  0  0  0  0
 65 68  1  0  0  0  0
 69 70  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01225

> <SMILES>
CC(=O)NC1C(O)OC(COS(O)(=O)=O)C(OC2OC(C(OC3OC(CO)C(OC4OC(C(O)C(O)C4OS(O)(=O)=O)C(O)=O)C(OS(O)(=O)=O)C3NS(O)(=O)=O)C(O)C2OS(O)(=O)=O)C(O)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N2O37S5/c1-4(30)27-7-9(31)13(6(56-23(7)39)3-55-67(43,44)45)58-26-19(65-70(52,53)54)12(34)16(20(62-26)22(37)38)60-24-8(28-66(40,41)42)15(63-68(46,47)48)14(5(2-29)57-24)59-25-18(64-69(49,50)51)11(33)10(32)17(61-25)21(35)36/h5-20,23-26,28-29,31-34,39H,2-3H2,1H3,(H,27,30)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)

> <INCHI_KEY>
InChIKey=HTTJABKRGRZYRN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
93.37121931259014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_EXACT_MASS>
1134.006993818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H42N2O37S5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5-{[6-carboxy-4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-6-(hydroxymethyl)-3-(sulfoamino)-4-(sulfooxy)oxan-2-yl)oxy]-6-({5-acetamido-4,6-dihydroxy-2-[(sulfooxy)methyl]oxan-3-yl}oxy)-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-8.346764036666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
1134.928

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
-2.366429813085472

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7919991556295782

> <JCHEM_POLAR_SURFACE_AREA>
610.4900000000001

> <JCHEM_REFRACTIVITY>
195.90819999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5-{[6-carboxy-4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-6-(hydroxymethyl)-3-(sulfoamino)-4-(sulfooxy)oxan-2-yl)oxy]-6-({5-acetamido-4,6-dihydroxy-2-[(sulfooxy)methyl]oxan-3-yl}oxy)-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01225

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Enoxaparin

$$$$


name: 1226
definition_checksum: c9e76e312bbdde20976f41c065af8bee
format: sdf
definition:
1226
  Mrv0541 02231215202D          

 74 79  0  0  1  0            999 V2000
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   20.3451   -3.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8617   -4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8495    5.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8617   -5.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5762   -4.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5762   -5.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2931    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4182   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0612   -2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3420   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0057   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1807   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1472   -6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061    4.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0052   -4.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2907   -6.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 66 74  1  0  0  0  0
 73 74  2  0  0  0  0
M  CHG  2  15   1  16   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01226

> <SMILES>
COC1=CC(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N+]2(C)CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1

> <INCHI_KEY>
InChIKey=ILVYCEVXHALBSC-OTBYEXOQSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
116.68258620365387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
1028.560955278

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C58H80N2O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-2-(3-{[(4E)-8-{3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-8-oxooct-4-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
-0.7599931869434924

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MASS>
1029.2608

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.190317149321665

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.588257157993706

> <JCHEM_PKA_STRONGEST_BASIC>
-4.119794035665876

> <JCHEM_POLAR_SURFACE_AREA>
144.90000000000003

> <JCHEM_REFRACTIVITY>
308.7439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-2-(3-{[(4E)-8-{3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy}-8-oxooct-4-enoyl]oxy}propyl)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01226

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mivacurium

$$$$


name: 1227
definition_checksum: 1129b196b3b484f5013198518dc1e900
format: sdf
definition:
1227
  Mrv0541 02231215202D          

 26 27  0  0  1  0            999 V2000
    5.8950   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0572    0.2822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6575    0.8250    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>
DB01227

> <SMILES>
CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1

> <INCHI_KEY>
InChIKey=XBMIVRRWGCYBTQ-AVRDEDQJSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.5322514105547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.235479241

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H31NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl acetate

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.884769339999999

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
353.4977

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.869489670661055

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
117.85760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levomethadyl acetate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01227

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Levomethadyl Acetate

> <SYNONYMS>
(-)-alpha-Acetylmethadol; 1-alpha-Acetylmethadol; LAAM; Levacetilmetadol; Levacetylmethadol; Levacetylmethadolum; Levo-alpha-acetylmethadol; Levo-methadyl acetate; Levo-α-acetylmethadol; Levomethadyl

> <BRANDS>
Orlaam

$$$$


definition_checksum: a87b04dc2a957fc674a8f459eddd672b
format: sdf
definition:
  Mrv0541 04191212172D          

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    6.4018   -2.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061   -2.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807   -3.7185    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>
DB01228

> <SMILES>
COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)

> <INCHI_KEY>
InChIKey=PJWPNDMDCLXCOM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04076399848722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
352.21507815

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.492219194666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MASS>
352.4699

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.370311685885802

> <JCHEM_PKA_STRONGEST_BASIC>
9.483811215211283

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
107.76559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
encainide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01228

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Encainide

> <SYNONYMS>
Encainida; Encainide; Encainidum

$$$$


definition_checksum: 91ff7d868421b69c99207c7f364ed932
format: sdf
definition:
  Mrv0541 02231215202D          

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 59 60  2  0  0  0  0
 61 60  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01229

> <SMILES>
[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

> <INCHI_KEY>
InChIKey=RCINICONZNJXQF-MZXODVADSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
87.17115364926595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
853.330955345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C47H51NO14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.5388400199999985

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MASS>
853.9061

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.988387427532563

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.36394893058194

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0379486079382971

> <JCHEM_POLAR_SURFACE_AREA>
221.29

> <JCHEM_REFRACTIVITY>
218.29449999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paclitaxel

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01229

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Paclitaxel

> <SYNONYMS>
Taxol; Taxol A

> <BRANDS>
Abraxane; Onxol; Paxceed; Paxene; Taxol

$$$$


name: 1231
definition_checksum: 8eb7db185360ccebf529f20fc11ced9b
format: sdf
definition:
1231
  Mrv0541 02231215202D          

 23 25  0  0  0  0            999 V2000
    1.9058    0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  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
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01231

> <SMILES>
OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2

> <INCHI_KEY>
InChIKey=OGAKLTJNUQRZJU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.66024370405669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
309.209264491

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-diphenyl-4-(piperidin-1-yl)butan-1-ol

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.221518408333333

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
309.4452

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.398821031355268

> <JCHEM_PKA_STRONGEST_BASIC>
9.233466452494154

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
96.91840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenidol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01231

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Diphenidol

> <SYNONYMS>
Difenidol; Difenidolo; Difenidolum

> <BRANDS>
Satanolon; Verterge; Vontrol; Yesdol

> <SALTS>
Diphenidol Hydrochloride

$$$$


definition_checksum: 1b2187cabb5e7bf5c86c96349fb6e94b
format: sdf
definition:
  Mrv0541 02231215202D          

 49 53  0  0  1  0            999 V2000
    4.5080   -2.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034   -2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.1673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8510   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.3077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7935   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -3.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5324    2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5324    4.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2800    2.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2800    3.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
 23  2  1  6  0  0  0
  3 31  2  0  0  0  0
  4 39  2  0  0  0  0
  5 40  2  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
 24  8  1  6  0  0  0
  8 31  1  0  0  0  0
 32  9  1  6  0  0  0
  9 40  1  0  0  0  0
 10 39  1  0  0  0  0
 11 41  2  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  1  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 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
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 39  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 45  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01232

> <SMILES>
CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26?,27?,30-,31-,32-,33+/m0/s1

> <INCHI_KEY>
InChIKey=QWAXKHKRTORLEM-LINFGICFSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
73.82916837378781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
670.38426874

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H50N6O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.1554067860000012

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MASS>
670.8408

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.237090747445006

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.60814498158932

> <JCHEM_PKA_STRONGEST_BASIC>
8.474118644309314

> <JCHEM_POLAR_SURFACE_AREA>
166.75

> <JCHEM_REFRACTIVITY>
186.67319999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01232

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Saquinavir

$$$$


name: 1233
definition_checksum: a2025fc21abf2c10e7be076ef4b1d200
format: sdf
definition:
1233
  Mrv0541 02231215202D          

 20 20  0  0  0  0            999 V2000
    5.2224   -2.5534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 18  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  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>
DB01233

> <SMILES>
CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)

> <INCHI_KEY>
InChIKey=TTWJBBZEZQICBI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.700490906362454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
299.14005467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.3972700643333331

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
299.796

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.77630126903981

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.490737398855252

> <JCHEM_PKA_STRONGEST_BASIC>
9.04434504788954

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
83.5178

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metoclopramide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01233

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Metoclopramide

> <SYNONYMS>
2-methoxy-5-chloroprocainamide; Metoclopramida; Metoclopramidum

> <BRANDS>
Cerucal; Degan; Elieten; Maxeran; Maxolon; METOZOLV; Plasil1; Plazilin; Pramin; Primperan; Pulin; Pylomid; Reglan; Reliveran

> <SALTS>
Metoclopramide Hydrochloride

$$$$


name: 1234
definition_checksum: ed6e882128460470c9f9ed8643c97143
format: sdf
definition:
1234
  Mrv0541 02231215202D          

 30 33  0  0  1  0            999 V2000
    4.1400   -0.1892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.0038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.8212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.2337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.2553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703    0.0038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -1.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 11  2  1  6  0  0  0
 15  3  1  1  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  6  0  0  0
 16 20  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01234

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.82611059655653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
392.199902243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29FO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6815696796666673

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
392.4611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.479946732889243

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.42373529494919

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330175673865819

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
102.49289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexamethasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dexamethasone

> <SYNONYMS>
1-Dehydro-16α-methyl-9α-fluorohydrocortisone; 16α-Methyl-9α-fluoro-1-dehydrocortisol; 9α-Fluoro-16α-methylprednisolone; Dexametasona; Dexamethasonum

> <BRANDS>
Baycadron; Decadron; Maxidex; OZURDEX

> <SALTS>
Dexamethasone acetate; Dexamethasone sodium phosphate

$$$$


name: 1235
definition_checksum: 9b7789925ea350aba27545f35f65f7bb
format: sdf
definition:
1235
  Mrv0541 02231215202D          

 14 14  0  0  1  0            999 V2000
    2.0930   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  7  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01235

> <SMILES>
N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.909870446686448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
197.068807845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-1.7921814507627933

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
197.1879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.686049362161093

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.650696949850563

> <JCHEM_PKA_STRONGEST_BASIC>
9.055027392905787

> <JCHEM_POLAR_SURFACE_AREA>
103.77999999999999

> <JCHEM_REFRACTIVITY>
49.07810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levodopa

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01235

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
L-DOPA

> <SYNONYMS>
(−)-3-(3,4-dihydroxyphenyl)-L-alanine; (−)-dopa; 3-Hydroxy-L-tyrosine; Dihydroxy-L-phenylalanine; L-3,4-dihydroxyphenylalanine; L-beta-(3,4-Dihydroxyphenyl)alanine; L-DOPA; β-(3,4-dihydroxyphenyl)alanine

> <BRANDS>
Bidopal; Dopar; Doparl; Dopasol; Dopaston

$$$$


name: 1236
definition_checksum: 542439b7680ea03777e8d3d45b5391e6
format: sdf
definition:
1236
  Mrv0541 02231215202D          

 12 11  0  0  0  0            999 V2000
    1.6500    1.2928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.1658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.1658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01236

> <SMILES>
FCOC(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2

> <INCHI_KEY>
InChIKey=DFEYYRMXOJXZRJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.828054808855502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
200.007212153

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H3F7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.2748387583333334

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
200.0548

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.073239389252553

> <JCHEM_PKA_STRONGEST_BASIC>
-4.476754249155175

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
23.303799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sevoflurane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sevoflurane

> <SYNONYMS>
Sevofluran; Sevoflurano; Sevofluranum

> <BRANDS>
Sojourn

$$$$


name: 1237
definition_checksum: 1939e937c01d703eba10dc324a32c7f8
format: sdf
definition:
1237
  Mrv0541 02231215202D          

 20 21  0  0  1  0            999 V2000
    3.7935   -3.0938    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01237

> <SMILES>
CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3

> <INCHI_KEY>
InChIKey=NUNIWXHYABYXKF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.48323546806998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
333.072826914

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20BrNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(4-bromophenyl)(phenyl)methoxy]ethyl}dimethylamine

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.4206598873333345

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
334.251

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867087128681348

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
87.54980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromodiphenhydramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01237

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bromodiphenhydramine

> <SYNONYMS>
Bromazine

> <SALTS>
Bromazine hydrochloride

$$$$


name: 1238
definition_checksum: 6c8e3c731697c4490edb2a3ac7aae199
format: sdf
definition:
1238
  Mrv0541 02231215202D          

 30 33  0  0  0  0            999 V2000
   12.4232   -0.7979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8554    0.0216    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   -1.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653   -0.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    0.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2782   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   -0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2846    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493   -1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7135    0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203   -1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7167    1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1425    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4327    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1456    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 30  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 30  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01238

> <SMILES>
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)

> <INCHI_KEY>
InChIKey=CEUORZQYGODEFX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.233789660538214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
447.148032537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27Cl2N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
4.901243659333332

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
448.385

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.512108689971729

> <JCHEM_PKA_STRONGEST_BASIC>
7.4611557520287715

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
124.33640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aripiprazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01238

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Aripiprazole

> <BRANDS>
Abilify; Abilitat

$$$$


definition_checksum: 1de78bbaa53696f6b6bfa4ea26270858
format: sdf
definition:
  Mrv0541 01191410032D          

 22 24  0  0  0  0            999 V2000
    9.0291  -10.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146  -10.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146  -11.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291  -11.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436  -11.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436  -10.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4581  -10.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4581  -11.7577    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1725  -11.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1725  -10.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870  -10.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870  -11.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6015  -11.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6015  -10.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160  -10.1076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4581   -9.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436   -8.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436   -8.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0291   -6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146   -8.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1725   -8.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  2  0  0  0  0
 10  9  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  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
  7 16  2  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
 19 21  1  0  0  0  0
 16 22  1  4  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01239

> <SMILES>
[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+

> <INCHI_KEY>
InChIKey=WSPOMRSOLSGNFJ-VGOFMYFVSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.851375481735936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
315.084847978

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18ClNS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]dimethylamine

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.065966363

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MASS>
315.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738430992246

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
104.65789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorprothixene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01239

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Chlorprothixene

> <SYNONYMS>
Alpha-Chlorprothixene; Chlorprothixen; Chlorprothixine; Chlorprotixen; Chlorprotixene; Chlorprotixine; Chlothixen

> <BRANDS>
Clothixen; Cloxan; Taractan

$$$$


definition_checksum: 2941e15e508e10c3022ff136542fb6fd
format: sdf
definition:
  Mrv0541 02231215212D          

 27 28  0  0  1  0            999 V2000
    7.4632   -1.8383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -1.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331    1.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6574   -3.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6574   -1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -0.7618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6826   -1.5869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8980   -0.5069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4130   -1.1744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8980   -1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9447   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7698   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.2339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1823   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0073   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 16  3  1  6  0  0  0
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  5 24  2  0  0  0  0
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  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  6  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  3  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01240

> <SMILES>
[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1

> <INCHI_KEY>
InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.616154263850845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
352.224974134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-hexahydro-2H-cyclopenta[b]furan-2-ylidene]pentanoic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
2.415704516333332

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MASS>
352.4651

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.796424142187195

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.429290512385807

> <JCHEM_PKA_STRONGEST_BASIC>
-1.626006643085781

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
99.0069

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01240

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Epoprostenol

> <SYNONYMS>
PGI2

$$$$


name: 1241
definition_checksum: 8990c8c98214996500147bcc057b11fb
format: sdf
definition:
1241
  Mrv0541 02231215212D          

 18 18  0  0  0  0            999 V2000
    3.0791   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.3496    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
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01241

> <SMILES>
CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)

> <INCHI_KEY>
InChIKey=HEMJJKBWTPKOJG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.902336873005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
250.15689457

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.389643824

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
250.3334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.416800554942657

> <JCHEM_PKA_STRONGEST_BASIC>
-4.837321215457823

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
71.8191

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gemfibrozil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01241

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gemfibrozil

> <SYNONYMS>
2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid

> <BRANDS>
Gemlipid; Gen-Fibro; Genlip; Jezil; Lipur; Lopid

$$$$


name: 1242
definition_checksum: 057803859f2131e24de261a00510b60e
format: sdf
definition:
1242
  Mrv0541 02231215212D          

 22 24  0  0  0  0            999 V2000
    1.5842    0.1860    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    0.7166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -1.6596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464    1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01242

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3

> <INCHI_KEY>
InChIKey=GDLIGKIOYRNHDA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.73064379062186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
314.154976453

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23ClN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{5-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)dimethylamine

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.882613470666667

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
314.852

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.19697706986717

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
95.41040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clomipramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01242

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clomipramine

> <SYNONYMS>
3-Chloroimipramine; Chlorimipramine; Clomipramina; Clomipraminum; Monochlorimipramine

> <BRANDS>
Anafranil; Hydiphen

> <SALTS>
Clomipramine Hydrochloride 

$$$$


name: 1243
definition_checksum: 2e79c63ef50bcc1b3cfb2448b0c80dca
format: sdf
definition:
1243
  Mrv0541 02231215212D          

 13 14  0  0  0  0            999 V2000
    3.0786    1.7777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.6970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -1.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -0.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01243

> <SMILES>
OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

> <INCHI_KEY>
InChIKey=WDFKMLRRRCGAKS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.322074782592896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
212.974819201

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H5Cl2NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dichloroquinolin-8-ol

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.035424502333333

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
214.048

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.954170972705197

> <JCHEM_PKA_STRONGEST_BASIC>
3.3963142832284525

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
51.56980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloroxine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01243

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chloroxine

> <SYNONYMS>
Chlorquinol

> <BRANDS>
Capitrol; Endiaron

$$$$


name: 1244
definition_checksum: aa1ab34ac77dd0aaf462d852904b9ade
format: sdf
definition:
1244
  Mrv0541 02231215212D          

 27 29  0  0  1  0            999 V2000
    5.2224   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01244

> <SMILES>
CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3

> <INCHI_KEY>
InChIKey=UIEATEWHFDRYRU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.49593555275381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
366.26711372

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H34N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
5.487299518666666

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
366.5396

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.156553004146938

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
115.11720000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bepridil

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01244

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Bepridil

> <SYNONYMS>
Bepadin

> <BRANDS>
Angopril; Cordium; Vascor

$$$$


name: 1245
definition_checksum: e5f1a4f5c11af84f090723dc51eb93b3
format: sdf
definition:
1245
  Mrv0541 02231215212D          

 18 17  0  0  0  0            999 V2000
    2.3643   -0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2230    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0788    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8105    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6354   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  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
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01245

> <SMILES>
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2

> <INCHI_KEY>
InChIKey=MTCUAOILFDZKCO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.94104787229191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
258.303499226

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C16H38N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[10-(trimethylazaniumyl)decyl]azanium

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-4.87112484494349

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MASS>
258.4863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
106.95039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decamethonium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01245

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Decamethonium

$$$$


name: 1246
definition_checksum: 1180dad64067cdc2d7f98bbb7f02d7f4
format: sdf
definition:
1246
  Mrv0541 02231215212D          

 21 23  0  0  1  0            999 V2000
    3.6959   -2.3626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -0.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01246

> <SMILES>
CC(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3

> <INCHI_KEY>
InChIKey=ZZHLYYDVIOPZBE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.82964575826309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
298.150369404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[2-methyl-3-(10H-phenothiazin-10-yl)propyl]amine

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
4.410279125333334

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
298.446

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368309589386

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
93.36790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimeprazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01246

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Alimemazine

> <SYNONYMS>
Trimeprazine

> <BRANDS>
Alimezine; Nedeltran; Theralen; Theralene; Vallergan

> <SALTS>
Alimemazine tartrate

$$$$


name: 1247
definition_checksum: 38dbb3ce04d28017380e85630ea3843a
format: sdf
definition:
1247
  Mrv0541 02231215212D          

 17 18  0  0  0  0            999 V2000
    3.3809    2.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    1.9915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609    1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01247

> <SMILES>
CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)

> <INCHI_KEY>
InChIKey=XKFPYPQQHFEXRZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.510960717633893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
231.100776675

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.4255166486666668

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
231.2505

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.021473156034329

> <JCHEM_PKA_STRONGEST_BASIC>
3.123385867616713

> <JCHEM_POLAR_SURFACE_AREA>
67.16

> <JCHEM_REFRACTIVITY>
74.78030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isocarboxazid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01247

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isocarboxazid

> <SYNONYMS>
Isocarboxazida; Isocarboxazide; Isocarboxazidum

> <BRANDS>
Enerzer; Isocarboxazid; Marplan

$$$$


name: 1248
definition_checksum: b3ddadebcb13c57100701e7a5580d437
format: sdf
definition:
1248
  Mrv0541 02231215212D          

 60 65  0  0  1  0            999 V2000
    4.2474   -3.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019   -2.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023   -0.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -1.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669   -0.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628   -3.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -1.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    2.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6608    0.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306    1.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504    1.0433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -1.3839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3951   -2.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5077   -1.0682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7174   -2.7624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0320   -1.0682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3478   -0.3060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8179   -1.5808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9235   -2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031    0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    0.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6764    1.1006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8817    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561   -3.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034   -3.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0566    1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388   -2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6399    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7865   -2.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -3.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4369    1.8403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4624   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   -3.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904   -3.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0203    2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067    3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8171    2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3901    3.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4005    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1870    3.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4577   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2441   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2546   -0.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -3.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
 17  2  1  1  0  0  0
  2 36  1  0  0  0  0
 20  3  1  1  0  0  0
  3 37  1  0  0  0  0
 21  4  1  6  0  0  0
 22  5  1  6  0  0  0
  6 26  2  0  0  0  0
 30  7  1  6  0  0  0
 31  8  1  1  0  0  0
  8 39  1  0  0  0  0
  9 36  2  0  0  0  0
 10 37  2  0  0  0  0
 11 39  2  0  0  0  0
 41 12  1  6  0  0  0
 13 51  1  0  0  0  0
 13 55  1  0  0  0  0
 14 51  2  0  0  0  0
 44 15  1  6  0  0  0
 15 51  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 59  1  1  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 18 29  1  6  0  0  0
 19 23  1  0  0  0  0
 19 60  1  1  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 24 28  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 36 38  1  0  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 48  1  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  2  0  0  0  0
 52 54  2  0  0  0  0
 53 54  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01248

> <SMILES>
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1

> <INCHI_KEY>
InChIKey=ZDZOTLJHXYCWBA-VCVYQWHSSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
82.06449894413039

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
807.346605409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H53NO14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.9167909549999997

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
807.8792

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.022508038391214

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.957363921476633

> <JCHEM_PKA_STRONGEST_BASIC>
-3.048144084279855

> <JCHEM_POLAR_SURFACE_AREA>
224.44999999999996

> <JCHEM_REFRACTIVITY>
203.90169999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01248

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Docetaxel

> <SYNONYMS>
Docetaxel anhydrous; TXL

> <BRANDS>
Docefrez; Taxotere

$$$$


name: 1249
definition_checksum: a0255831bbb865f012ebd1f0e78424ba
format: sdf
definition:
1249
  Mrv0541 02231215212D          

 62 63  0  0  1  0            999 V2000
    7.0944    2.3472    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.1279    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3654    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.3472    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.8405    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8089    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9509   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8089    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -5.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    4.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -5.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    5.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 28  1  0  0  0  0
  8 33  2  0  0  0  0
  9 34  2  0  0  0  0
 10 47  2  0  0  0  0
 11 48  2  0  0  0  0
 12 49  2  0  0  0  0
 13 50  2  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 29  1  0  0  0  0
 22 31  1  0  0  0  0
 22 33  1  0  0  0  0
 23 30  1  0  0  0  0
 23 32  1  0  0  0  0
 23 34  1  0  0  0  0
 24 47  1  0  0  0  0
 24 51  1  0  0  0  0
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 28 30  1  0  0  0  0
 31 35  2  0  0  0  0
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 33 45  1  0  0  0  0
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 35 39  1  0  0  0  0
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 40 50  1  0  0  0  0
 41 43  1  0  0  0  0
 41 47  1  0  0  0  0
 42 44  1  0  0  0  0
 42 48  1  0  0  0  0
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 55 59  1  0  0  0  0
 56 60  1  0  0  0  0
 57 61  1  0  0  0  0
 58 62  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01249

> <SMILES>
CC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)

> <INCHI_KEY>
InChIKey=NBQNWMBBSKPBAY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
111.45001253222995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
1549.713275288

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H44I6N6O15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{N-[3-(N-{3,5-bis[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl}acetamido)-2-hydroxypropyl]acetamido}-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-2.0626308873333334

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
1550.1819

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.944537855828374

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.43394900991981

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1934730731083985

> <JCHEM_POLAR_SURFACE_AREA>
339.08999999999986

> <JCHEM_REFRACTIVITY>
277.1618999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodixanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01249

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iodixanol

$$$$


definition_checksum: 3656df96469a54c64d792edb9cebd70a
format: sdf
definition:
 
  Mrv0541 02231215212D          
 
 22 23  0  0  0  0            999 V2000
   15.8430  -10.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8224  -11.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1295   -9.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5668   -9.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5291  -11.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4194  -10.2159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2734  -10.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2941  -11.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5497  -12.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7025   -9.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9595  -11.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2151  -12.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7847  -12.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7025   -8.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9924  -10.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9924   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2755   -9.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2755   -8.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9924   -7.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585   -8.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2789   -7.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7059   -7.3344    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
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  7  8  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01250

> <SMILES>
OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(O)C(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+

> <INCHI_KEY>
InChIKey=QQBDLJCYGRGAKP-FOCLMDBBSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.607371805346208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
302.053886062

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(E)-2-(3-carboxy-4-hydroxyphenyl)diazen-1-yl]-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
4.387174662

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
302.239

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5288097153094884

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.926955922273939

> <JCHEM_PKA_STRONGEST_BASIC>
-0.018819112142214878

> <JCHEM_POLAR_SURFACE_AREA>
139.78

> <JCHEM_REFRACTIVITY>
78.85119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
olsalazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01250

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Olsalazine

> <BRANDS>
Dipentum

> <SALTS>
Olsalazine sodium

$$$$


name: 1251
definition_checksum: 908a75384a1af9305e1896ecac7ecd94
format: sdf
definition:
1251
  Mrv0541 02231215212D          

 37 40  0  0  0  0            999 V2000
    3.7935    0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -3.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927   -2.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -2.5303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -3.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948   -3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -3.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798   -3.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798   -2.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7088   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2 19  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 31  1  0  0  0  0
  5 37  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 20 24  1  0  0  0  0
 20 28  1  0  0  0  0
 23 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01251

> <SMILES>
COC1=CC2=C(C=C1)C(C)(C)C(=O)N(CCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)

> <INCHI_KEY>
InChIKey=LLJFMFZYVVLQKT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.25837634704889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
527.209006493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H33N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-cyclohexyl-1-({4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzene}sulfonyl)urea

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.135768261333334

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
527.632

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.019571592713742

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.320178426409894

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7736564348725645

> <JCHEM_POLAR_SURFACE_AREA>
121.87999999999998

> <JCHEM_REFRACTIVITY>
139.48059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-cyclohexyl-1-{4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzenesulfonyl}urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01251

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gliquidone

> <BRANDS>
Devotan; Fordiab; Glidiab; Glunormal; Glurenor; Glurenorm; Jie Shi; Ka Rui Lin; Lodem

$$$$


name: 1252
definition_checksum: 29784e845fc5491004be1016e125b687
format: sdf
definition:
1252
  Mrv0541 02231215212D          

 23 25  0  0  1  0            999 V2000
    5.5787    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  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
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01252

> <SMILES>
OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)

> <INCHI_KEY>
InChIKey=WPGGHFDDFPHPOB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26519611426754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
315.183443671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzyl-4-(octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.924440013000001

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
315.4067

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6218932386658

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15324125556662593

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
88.30710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-benzyl-4-(octahydroisoindol-2-yl)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01252

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mitiglinide

$$$$


name: 1253
definition_checksum: 2ed46ae0881d9f0f6398fe66a707bae3
format: sdf
definition:
1253
  Mrv0541 02231215212D          

 25 28  0  0  1  0            999 V2000
    2.3776    0.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    3.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917    0.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666   -3.1748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    1.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.6380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5639   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065    0.2270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5507    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -1.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -1.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -0.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -3.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    1.8715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3680    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525   -0.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
 22  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  1  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  1  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01253

> <SMILES>
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1

> <INCHI_KEY>
InChIKey=WVVSZNPYNCNODU-XTQGRXLLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.53515172912834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
325.179026995

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,7R)-N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.0706959856666662

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
325.4048

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.936197047508507

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.998553275855407

> <JCHEM_PKA_STRONGEST_BASIC>
7.9273088332375305

> <JCHEM_POLAR_SURFACE_AREA>
68.36

> <JCHEM_REFRACTIVITY>
95.05190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergonovine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01253

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ergonovine

> <SYNONYMS>
Ergometrine

$$$$


name: 1254
definition_checksum: ce7c1c7b123fc6558a696ac2d212fa71
format: sdf
definition:
1254
  Mrv0541 02231215212D          

 33 36  0  0  0  0            999 V2000
    2.2082   -5.4426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -1.7295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    5.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -3.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    3.7056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    2.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    0.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -0.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -3.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    4.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    4.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -2.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -4.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -2.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -4.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -5.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698   -5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -3.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   -5.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  4 28  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
 10 23  2  0  0  0  0
 10 26  1  0  0  0  0
 11 25  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01254

> <SMILES>
CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)

> <INCHI_KEY>
InChIKey=ZBNZXTGUTAYRHI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
51.58477262754872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
487.155721508

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26ClN7O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.820938309438929

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
488.006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.280831700568548

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.494366296076139

> <JCHEM_PKA_STRONGEST_BASIC>
7.216567914477272

> <JCHEM_POLAR_SURFACE_AREA>
106.51

> <JCHEM_REFRACTIVITY>
133.0762

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dasatinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01254

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dasatinib

$$$$


name: 1255
definition_checksum: afe097e9ae1b0868655ab986930d1a3c
format: sdf
definition:
1255
  Mrv0541 02231215212D          

 19 19  0  0  0  0            999 V2000
   -0.8608   -0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    0.2319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2811    0.6453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    0.6470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4250    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -0.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    1.4720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829    0.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  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
 14 15  1  0  0  0  0
  8 16  1  1  0  0  0
 10 17  2  0  0  0  0
 11 18  1  1  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01255

> <SMILES>
C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1

> <INCHI_KEY>
InChIKey=VOBHXZCDAVEXEY-JSGCOSHPSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.28096264112009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
263.199762437

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H25N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.135830796

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
263.3785

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.885676132636696

> <JCHEM_PKA_STRONGEST_BASIC>
10.21284535333755

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
78.3148

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lisdexamfetamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01255

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lisdexamfetamine

> <BRANDS>
Vyvanse

$$$$


name: 6918462
definition_checksum: 9139a6dc44a010a9b6ddc7c244dd4821
format: sdf
definition:
6918462
  Mrv0541 02231215212D          

 36 40  0  0  1  0            999 V2000
    5.1111    0.5988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394   -1.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002   -3.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -4.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632   -0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -4.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6903   -3.7344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6903   -2.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2059   -4.0609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4050   -2.4969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1195   -3.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -4.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -2.2587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1195   -2.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -4.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -3.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4165   -5.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -2.6296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9625   -2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -4.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -2.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1063   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1558    3.5107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6851    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539    4.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    5.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 14  2  1  6  0  0  0
  2 26  1  0  0  0  0
 17  3  1  1  0  0  0
  4 16  2  0  0  0  0
  5 26  2  0  0  0  0
 28  6  1  6  0  0  0
 29  6  1  1  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  1  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  1  0  0  0
 10 17  1  0  0  0  0
 10 22  1  6  0  0  0
 11 15  1  0  0  0  0
 11 23  1  6  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  6  0  0  0
 19 25  1  1  0  0  0
 25 27  2  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 29 33  1  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01256

> <SMILES>
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSC1C[C@@H]2CC[C@H](C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22?,24-,26+,27+,28-,29+,30+/m1/s1

> <INCHI_KEY>
InChIKey=STZYTFJPGGDRJD-FJJJPKKESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
59.491879736699914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
517.322579687

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H47NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl}acetate

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.373434360666666

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MASS>
517.763

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.235285869121373

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.425538704648119

> <JCHEM_PKA_STRONGEST_BASIC>
9.686419413341952

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
145.45149999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
retapamulin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01256

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Retapamulin

> <BRANDS>
Altabax

$$$$


name: 1258
definition_checksum: d69ce5292a52f7caad8d96295a9335d3
format: sdf
definition:
1258
  Mrv0541 02231215212D          

 39 39  0  0  1  0            999 V2000
    7.3659   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2404   -3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0654   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2 21  2  0  0  0  0
  3 29  1  0  0  0  0
  3 35  1  0  0  0  0
  4 33  1  0  0  0  0
  4 37  1  0  0  0  0
  5 34  2  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
 12  7  1  6  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  1  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 15  1  6  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 34  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01258

> <SMILES>
COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1

> <INCHI_KEY>
InChIKey=UXOWGYHJODZGMF-QORCZRPOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
64.2483856621352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
551.393436443

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H53N3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.1245122246666677

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
551.7583

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.899403679421049

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.557216223830451

> <JCHEM_PKA_STRONGEST_BASIC>
9.573059551687649

> <JCHEM_POLAR_SURFACE_AREA>
146.13000000000002

> <JCHEM_REFRACTIVITY>
154.31829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aliskiren

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01258

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Aliskiren

> <SYNONYMS>
SPP 100

$$$$


name: 1259
definition_checksum: af9c540e77010f94aebe3a59f8288542
format: sdf
definition:
1259
  Mrv0541 02231215212D          

 40 44  0  0  0  0            999 V2000
   10.2164   -1.8725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -1.9531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -3.1512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584    0.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -2.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6548   -1.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -0.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8161    0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256    3.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732    1.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393   -1.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3736    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909    1.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3736    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5257    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732    2.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5163   -0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2450    0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9451   -0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259   -1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9547    0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3740   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0836   -1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0741   -1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8029   -0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7837   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5125   -1.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 38  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  7 31  1  0  0  0  0
  7 34  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
 10 22  1  0  0  0  0
 10 28  2  0  0  0  0
 11 24  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 23  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 20 21  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01259

> <SMILES>
CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)

> <INCHI_KEY>
InChIKey=BCFGMOOMADDAQU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
61.18680630534976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
580.134731942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H26ClFN4O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)quinazolin-4-amine

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.6385087983333335

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
581.058

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.986491865570958

> <JCHEM_PKA_STRONGEST_BASIC>
7.203022895921381

> <JCHEM_POLAR_SURFACE_AREA>
106.35000000000001

> <JCHEM_REFRACTIVITY>
152.41719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lapatinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01259

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lapatinib

$$$$


name: 1260
definition_checksum: a87967630a947bbc4c83b6a34cd421d4
format: sdf
definition:
1260
  Mrv0541 02231215212D          

 34 38  0  0  1  0            999 V2000
    7.4742   -0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9362   -2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528   -0.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3411   -0.6472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6266   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6637   -0.7851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6266    0.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3294   -1.5340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5137   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8890    1.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8890   -0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3315   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541   -2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076   -1.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -0.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    0.2603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -2.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
 15  3  1  1  0  0  0
  4 21  2  0  0  0  0
  5 25  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  1  0  0  0
 10 12  1  0  0  0  0
 10 21  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  6  0  0  0
 12 13  1  0  0  0  0
 12 34  1  1  0  0  0
 14 15  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01260

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=WBGKWQHBNHJJPZ-LECWWXJVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.76871637996507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
416.219888756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H32O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.9005109329999987

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
416.5073

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.912602213496754

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.743100542336453

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514154595284635

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
112.06179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desonide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01260

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Desonide

> <BRANDS>
Desocort; Desonate; Desowen; LoKara; Tridesilon; Verdeso

$$$$


name: 1261
definition_checksum: 8fd390e4464052efbca5ceee9cb97f05
format: sdf
definition:
1261
  Mrv0541 02231215212D          

 28 30  0  0  1  0            999 V2000
   10.6161    1.5194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0882    2.5599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0476    2.0320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -0.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    0.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6515   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8318    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 26  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 18 11  1  6  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  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>
DB01261

> <SMILES>
N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1

> <INCHI_KEY>
InChIKey=MFFMDFFZMYYVKS-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.66431315300208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
407.118079357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15F6N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.257216275666667

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
407.3136

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.784932056922965

> <JCHEM_POLAR_SURFACE_AREA>
77.04

> <JCHEM_REFRACTIVITY>
87.49459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sitagliptin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01261

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sitagliptin

> <BRANDS>
Januvia

$$$$


name: 1262
definition_checksum: fae4492b088892949a501375dab99b37
format: sdf
definition:
1262
  Mrv0541 02231215212D          

 16 17  0  0  1  0            999 V2000
    3.7464   -1.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -2.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -1.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790   -0.6456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9  2  1  1  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
 12  5  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01262

> <SMILES>
NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
InChIKey=XAUDJQYHKZQPEU-KVQBGUIXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.152792212911397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
228.085854892

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydro-1,3,5-triazin-2-one

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-2.1646948889999997

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MASS>
228.2053

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.787531711736769

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.894836659905877

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24650109584685487

> <JCHEM_POLAR_SURFACE_AREA>
120.73999999999998

> <JCHEM_REFRACTIVITY>
50.6825

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decitabine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01262

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Decitabine

$$$$


name: 1263
definition_checksum: d103f088d60afb8affa81f8e1e2207ba
format: sdf
definition:
1263
  Mrv0541 02231215222D          

 51 57  0  0  1  0            999 V2000
    2.8383   -2.8096    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -5.2847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034   -0.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0201    4.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9198    3.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0113    1.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2298    3.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1498    2.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4847    2.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0923   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319   -0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -3.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -3.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -4.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551    0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6135    1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8397    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3981    1.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7011   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0443    1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7959    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7147    3.8636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4090    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9674    2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5352    3.7773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3651    2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3792    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1936    1.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7521    2.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4047    3.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8172    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8708    3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8641    5.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
 43  5  1  1  0  0  0
  6 48  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 36  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 33  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 39  1  0  0  0  0
 11 26  2  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 48  1  0  0  0  0
 13 44  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 49  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 45  1  1  0  0  0
 41 46  1  0  0  0  0
 42 47  2  0  0  0  0
 43 50  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 45 51  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01263

> <SMILES>
CC[C@@H]([C@H](C)O)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27?,35-,37-/m0/s1

> <INCHI_KEY>
InChIKey=RAGOYPUPXAKGKH-AGDNISCASA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
74.2543702754968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
700.329708282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H42F2N8O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{4-[4-(4-{[(5R)-5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-[(2S,3S)-2-hydroxypentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.406185237999999

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
700.7774

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.826501017537158

> <JCHEM_PKA_STRONGEST_BASIC>
3.9297565284913887

> <JCHEM_POLAR_SURFACE_AREA>
111.78999999999998

> <JCHEM_REFRACTIVITY>
200.7057999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
posaconazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01263

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Posaconazole

$$$$


name: 1264
definition_checksum: ec3ac4f89b60d5281944f52b7d91fee7
format: sdf
definition:
1264
  Mrv0541 02231215222D          

 40 43  0  0  1  0            999 V2000
    5.2174    1.5520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7471   -4.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125   -4.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4922   -2.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -0.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -2.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305    0.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    2.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -1.4151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654    0.9388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256    4.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5318   -3.4110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5318   -4.2360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7471   -3.1560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3125   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622   -3.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7940   -3.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232   -1.2436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3683   -0.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6851   -2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    2.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5765    1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    2.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285    2.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    3.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    3.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5327   -2.7509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5327   -4.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
 14  4  1  6  0  0  0
  4 20  1  0  0  0  0
 19  5  1  6  0  0  0
  6 20  2  0  0  0  0
 18  9  1  1  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 38  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
 12 39  1  1  0  0  0
 13 40  1  1  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 36  1  0  0  0  0
 32 37  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01264

> <SMILES>
[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1

> <INCHI_KEY>
InChIKey=CJBJHOAVZSMMDJ-HEXNFIEUSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.241741627684895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
547.235221243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H37N3O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)(4-aminobenzene)sulfonamido]-1-phenylbutan-2-yl]carbamate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.8168176063333332

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
547.664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.23135852263432

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.588299257233068

> <JCHEM_PKA_STRONGEST_BASIC>
2.3863099633984333

> <JCHEM_POLAR_SURFACE_AREA>
140.42

> <JCHEM_REFRACTIVITY>
142.3406

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darunavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01264

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Darunavir

> <SYNONYMS>
Darunavirum

> <BRANDS>
Prezista

$$$$


name: 1265
definition_checksum: d8859da1f8866bdf7efbfc839db50111
format: sdf
definition:
1265
  Mrv0541 02231215222D          

 17 18  0  0  1  0            999 V2000
    3.7462   -1.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814   -2.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966   -2.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    1.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -1.7872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0789   -0.5177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4113   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -1.7872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9761   -2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    1.9573    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
  8  2  1  6  0  0  0
  3 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  9  6  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01265

> <SMILES>
CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1

> <INCHI_KEY>
InChIKey=IQFYYKKMVGJFEH-CSMHCCOUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.25380466939506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
242.090271568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-1.1190535893333329

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MASS>
242.2286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907922676786033

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.960276156373078

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835894464888

> <JCHEM_POLAR_SURFACE_AREA>
99.09999999999998

> <JCHEM_REFRACTIVITY>
55.412000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
telbivudine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01265

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Telbivudine

$$$$


name: 1267
definition_checksum: 7ecad862142a25b479a73d64d73e3f3a
format: sdf
definition:
1267
  Mrv0541 02231215222D          

 31 35  0  0  1  0            999 V2000
    1.6500   -0.6622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -2.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2647    2.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223   -1.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -0.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5367    0.1432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -2.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223    1.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208   -1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078    0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0218    0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0218    0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5367    0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1078    0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   -0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  1  0  0  0  0
  4 24  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  2  0  0  0  0
  8 22  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01267

> <SMILES>
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCC(O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3

> <INCHI_KEY>
InChIKey=PMXMIIMHBWHSKN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.94750072428491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
426.206718955

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27FN4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.7565551636666674

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
426.4839

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.742356596976887

> <JCHEM_PKA_STRONGEST_BASIC>
8.763162789831293

> <JCHEM_POLAR_SURFACE_AREA>
82.17

> <JCHEM_REFRACTIVITY>
116.04139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01267

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Paliperidone

> <BRANDS>
Invega

$$$$


name: 1268
definition_checksum: 84ff45cf5752e56bc15e82d20221f2e8
format: sdf
definition:
1268
  Mrv0541 02231215222D          

 29 31  0  0  0  0            999 V2000
    1.6500   -1.1857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -2.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    1.7635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -0.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546    0.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650   -0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8742    1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8140    2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -2.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4273    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3671    3.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01268

> <SMILES>
CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-

> <INCHI_KEY>
InChIKey=WINHZLLDWRZWRT-ATVHPVEESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.319045037443416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
398.211804333

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H27FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(diethylamino)ethyl]-5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.9273768136666662

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
398.4738

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.237659583379774

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.462899232702135

> <JCHEM_PKA_STRONGEST_BASIC>
9.0426929039079

> <JCHEM_POLAR_SURFACE_AREA>
77.23

> <JCHEM_REFRACTIVITY>
116.26629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sunitinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01268

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sunitinib

> <BRANDS>
Sutent

> <SALTS>
Sunitinib Malate 

$$$$


name: 1273
definition_checksum: d11c6422e53df372f3b62e6a1392c8b4
format: sdf
definition:
1273
  Mrv0541 02231215222D          

 18 21  0  0  1  0            999 V2000
    7.5417    0.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -1.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -0.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    0.3520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8513    1.0865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2911    1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508   -0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970   -0.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0088    1.6741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01273

> <SMILES>
[H][C@]12C[C@]([H])(CNC1)C1=CC3=NC=CN=C3C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+

> <INCHI_KEY>
InChIKey=JQSHBVHOMNKWFT-DTORHVGOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.11535472093646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
211.110947431

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,12S)-5,8,14-triazatetracyclo[10.3.1.0^{2,11}.0^{4,9}]hexadeca-2(11),3,5,7,9-pentaene

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.0076279959999996

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
211.2624

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.726333010947785

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
61.30300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
varenicline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01273

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Varenicline

> <SALTS>
Varenicline tartrate

$$$$


name: 1274
definition_checksum: c157a3899347e9729004a21f529af990
format: sdf
definition:
1274
  Mrv0541 02231215222D          

 25 26  0  0  1  0            999 V2000
    5.6655    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  2  0  0  0  0
  7  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01274

> <SMILES>
COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1

> <INCHI_KEY>
InChIKey=BPZSYCZIITTYBL-YJYMSZOUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.55917458324811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
344.173607266

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.0566727363571802

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
344.4049

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.208372164637407

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.607353493587993

> <JCHEM_PKA_STRONGEST_BASIC>
9.811207541594007

> <JCHEM_POLAR_SURFACE_AREA>
90.82

> <JCHEM_REFRACTIVITY>
97.87150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arformoterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01274

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Arformoterol

> <SYNONYMS>
(R,R)-formoterol

$$$$


name: 1275
definition_checksum: b86e1102d5e444b5a7f2b031ab1dce3b
format: sdf
definition:
1275
  Mrv0541 02231215222D          

 12 13  0  0  0  0            999 V2000
    2.6954   -0.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    0.4298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    1.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -1.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01275

> <SMILES>
NNC1=NN=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)

> <INCHI_KEY>
InChIKey=RPTUSVTUFVMDQK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.061977722327377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
160.074896276

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydrazinylphthalazine

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.7513803336666666

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
160.1759

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.69177277365625

> <JCHEM_PKA_STRONGEST_BASIC>
6.401050541238753

> <JCHEM_POLAR_SURFACE_AREA>
63.83

> <JCHEM_REFRACTIVITY>
50.23480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydralazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01275

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydralazine

> <BRANDS>
Alphapress; Apresoline; Aprezin; Cesoline W; Cesoline Y; Diazide; Hidral; Hydralazine Hydrochloride; Pressfall; Serpathiazide

> <SALTS>
Hydralazine hydrochloride

$$$$


name: 1280
definition_checksum: a804735ec563c39ebf7998d2cab42929
format: sdf
definition:
1280
  Mrv0541 02231215222D          

 21 23  0  0  1  0            999 V2000
    4.7896    0.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251   -0.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7282    1.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752    2.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.9662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    0.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2734    0.1459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0599    1.2245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2757    1.4808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0221    2.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  6  0  0  0
 13  3  1  1  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
 12  6  1  6  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01280

> <SMILES>
COC1=NC(N)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1

> <INCHI_KEY>
InChIKey=IXOXBSCIXZEQEQ-UHTZMRCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
27.6764895822293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
297.107318615

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2-(2-amino-6-methoxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.5698491153333332

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MASS>
297.2673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.889268678015117

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453927438840978

> <JCHEM_PKA_STRONGEST_BASIC>
3.470474307307819

> <JCHEM_POLAR_SURFACE_AREA>
148.77

> <JCHEM_REFRACTIVITY>
69.60480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nelarabine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01280

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nelarabine

> <BRANDS>
Arranon

$$$$


definition_checksum: 7003d827c1d892854ba1ba76f46cdce4
format: sdf
definition:
  Mrv0541 04191212172D          

 70 72  0  0  1  0            999 V2000
   16.6412  -10.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9133  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1369  -10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4575  -10.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7296  -10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0017  -10.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2738  -10.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5459  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8180  -10.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9133   -9.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7296  -11.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0017   -9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7296   -9.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4575   -9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5459   -9.4551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2252   -8.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8665   -8.9699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9341   -8.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1091   -8.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1386   -9.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107   -8.9699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6828   -9.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -8.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270   -9.3581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4991   -8.9699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1386  -10.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107   -8.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1386   -7.7082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1386   -6.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -8.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270  -10.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991  -10.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991  -11.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712  -10.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991   -8.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -7.7082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2270   -7.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433   -8.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -7.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8596   -7.7082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -8.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -6.8832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433   -5.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -5.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4991   -5.6215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4991   -6.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -5.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107   -5.6215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1386   -5.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8665   -5.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8665   -6.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -5.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -6.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6828   -5.1848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2270   -5.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270   -6.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6828   -4.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270   -4.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -3.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991   -3.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270   -2.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1386   -4.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991   -4.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -2.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7296   -8.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -4.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
 11  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6 12  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 15  8  1  1  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 68 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 26 20  2  0  0  0  0
 21 22  1  1  0  0  0
 27 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 30 23  2  0  0  0  0
 25 24  1  0  0  0  0
 24 31  1  6  0  0  0
 35 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 52 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  2  0  0  0  0
 36 38  1  6  0  0  0
 43 36  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 40  2  0  0  0  0
 47 43  1  0  0  0  0
 45 44  1  0  0  0  0
 48 44  1  0  0  0  0
 46 45  1  0  0  0  0
 45 69  1  6  0  0  0
 56 46  1  0  0  0  0
 47 46  1  0  0  0  0
 46 66  1  1  0  0  0
 57 47  2  0  0  0  0
 50 49  1  0  0  0  0
 55 49  1  0  0  0  0
 51 50  1  0  0  0  0
 65 50  2  0  0  0  0
 52 51  1  0  0  0  0
 54 53  2  0  0  0  0
 55 53  1  0  0  0  0
 56 53  1  0  0  0  0
 55 58  1  6  0  0  0
 60 58  1  0  0  0  0
 61 59  2  0  0  0  0
 60 59  1  0  0  0  0
 63 60  2  0  0  0  0
 62 61  1  0  0  0  0
 64 62  2  0  0  0  0
 67 62  1  0  0  0  0
 64 63  1  0  0  0  0
 70 67  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01282

> <SMILES>
[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1

> <INCHI_KEY>
InChIKey=NSTRIRCPWQHTIA-DTRKZRJBSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
100.99727880204719

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
987.484787417

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C45H69N11O12S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-{[(3R,6S,9S,12S,15S)-12-[(2S)-butan-2-yl]-9-(2-carbamoylethyl)-6-(carbamoylmethyl)-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-3.583771490000001

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
988.161

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.828812285449233

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.416484049165257

> <JCHEM_POLAR_SURFACE_AREA>
362.5099999999999

> <JCHEM_REFRACTIVITY>
250.18470000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbetocin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01282

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carbetocin

> <SYNONYMS>
Carbetocino; Carbetocinum

$$$$


definition_checksum: 9dbc2a46f65973dfe1614f2a2b44aca8
format: sdf
definition:
  Mrv0541 10291317312D          

 20 21  0  0  0  0            999 V2000
   -0.4017   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    0.2214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.6035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -0.6035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    3.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    3.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  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
 10 12  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01283

> <SMILES>
CC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)

> <INCHI_KEY>
InChIKey=KHPKQFYUPIUARC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.531909913563837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
293.061884577

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13ClFNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.311087882666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
293.721

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.87317816721037

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.11490126377279

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8911868358338375

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
75.91419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lumiracoxib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01283

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lumiracoxib

> <BRANDS>
Prexige

$$$$


name: 1288
definition_checksum: abf172b4c6f74d32bd77ffca522d86da
format: sdf
definition:
1288
  Mrv0541 02231215222D          

 22 23  0  0  1  0            999 V2000
    2.3645   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 N   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
    4.5080    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
    3.0791   -0.8250    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
    5.2224    2.0625    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
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    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
    2.3645   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8876    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
    5.9370    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  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
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 22  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01288

> <SMILES>
CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3

> <INCHI_KEY>
InChIKey=LSLYOANBFKQKPT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.751678012565648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
303.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.4733138523817904

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MASS>
303.3529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.236044478004423

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.845503395735152

> <JCHEM_PKA_STRONGEST_BASIC>
9.631407912741809

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
84.9976

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenoterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01288

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fenoterol

> <SYNONYMS>
Fenoterolum; Phenoterol

> <BRANDS>
Alveofen; Benztropine Mesylate; Berotec; Berotec N; Cenfenol; Partusisten

$$$$


name: 1289
definition_checksum: dabb7cb4465b6848ccce6e802be2a9e5
format: sdf
definition:
1289
  Mrv0541 02231215222D          

 31 33  0  0  0  0            999 V2000
    8.0632    0.4174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0632    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6507    1.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4757   -0.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -3.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -4.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4922    2.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4922    2.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    0.8299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -2.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -4.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9047    4.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0797    4.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191    4.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653    4.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2355    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7488    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487   -0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -3.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -3.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -3.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  5 27  2  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 18  1  0  0  0  0
 10 24  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01289

> <SMILES>
CC1=CC(=NO1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)

> <INCHI_KEY>
InChIKey=ZKUDBRCEOBOWLF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.83471584924647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
449.173289689

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27N5O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[4-({[(azepan-1-yl)carbamoyl]amino}sulfonyl)phenyl]ethyl}-5-methyl-1,2-oxazole-3-carboxamide

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.4359763420000002

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
449.524

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.422062788921771

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.06666730351641

> <JCHEM_PKA_STRONGEST_BASIC>
1.593363977634887

> <JCHEM_POLAR_SURFACE_AREA>
133.64

> <JCHEM_REFRACTIVITY>
115.85730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(4-{[(azepan-1-yl)carbamoyl]aminosulfonyl}phenyl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01289

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Glisoxepide

> <BRANDS>
Glucoben; Glysepin; Pro-Diaban

$$$$


name: 1291
definition_checksum: 6d81f50c595d3afa044be21f67c98bf6
format: sdf
definition:
1291
  Mrv0541 02231215222D          

 17 17  0  0  1  0            999 V2000
    4.5080   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  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
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01291

> <SMILES>
CC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3

> <INCHI_KEY>
InChIKey=VQDBNKDJNJQRDG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.305948951201714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
240.147392516

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H20N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-0.6583083456394601

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MASS>
240.2988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.49198886655686

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.786121278063614

> <JCHEM_PKA_STRONGEST_BASIC>
9.592459278959815

> <JCHEM_POLAR_SURFACE_AREA>
85.61

> <JCHEM_REFRACTIVITY>
64.74470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pirbuterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01291

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pirbuterol

> <SYNONYMS>
Pirbuterolum

> <SALTS>
Pirbuterol acetate; Pirbuterol hydrochloride

$$$$


definition_checksum: 65d75818a67ecfb3bf42792c6d6d5449
format: sdf
definition:
  Mrv0541 02231215222D          

 12 13  0  0  0  0            999 V2000
   -0.4184   -0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    1.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317    1.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    0.7888    0.0000 Bi  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -1.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    1.2003    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
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01294

> <SMILES>
O[Bi]1OC(=O)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3

> <INCHI_KEY>
InChIKey=ZREIPSZUJIFJNP-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.668776506424715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
361.999166889

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5BiO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2H,4H-benzo[d]1,3-dioxa-2-bismacyclohexan-4-one

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
1.1142999999999998

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MASS>
362.0926

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.301070756672548

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1045116510314266

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
35.7177

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bismuth subsalicylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01294

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bismuth Subsalicylate

> <SYNONYMS>
2-Hydroxy-benzo[1,3,2]dioxabismin-4-one; Bismuth oxide salicylate; Bismuth oxysalicylate; pink bismuth; Wismutsubsalicylat

> <BRANDS>
Bismatrol; Maalox Multi-Action; Pepto-bismol

$$$$


name: 1295
definition_checksum: 3f4085ff2863e0765763ed1ea8b27236
format: sdf
definition:
1295
  Mrv0541 02231215222D          

 25 26  0  0  1  0            999 V2000
    7.3659   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4125    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6500    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
    6.6515   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8876    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
    3.7935    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.8876    0.0000 C   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
    8.0804   -4.1251    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
    7.3659   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -4.1251    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
    4.5080    4.5376    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
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  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 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01295

> <SMILES>
COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3

> <INCHI_KEY>
InChIKey=HXLAFSUPPDYFEO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74763139047663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
345.194008357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(3,4-dimethoxyphenyl)ethyl][2-hydroxy-3-(3-methylphenoxy)propyl]amine

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.032049373666668

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MASS>
345.4327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.088176278612249

> <JCHEM_PKA_STRONGEST_BASIC>
9.313843379547583

> <JCHEM_POLAR_SURFACE_AREA>
59.95

> <JCHEM_REFRACTIVITY>
98.54330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bevantolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01295

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bevantolol

> <SYNONYMS>
1-(3,4-Dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol; Bevantololum

$$$$


name: 1296
definition_checksum: 7b3e80774b7cef39bf8fa8fd3b5889dd
format: sdf
definition:
1296
  Mrv0541 02231215222D          

 12 12  0  0  1  0            999 V2000
    4.2365   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  9  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01296

> <SMILES>
N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1

> <INCHI_KEY>
InChIKey=MSWZFWKMSRAUBD-IVMDWMLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.870984220140656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
179.079372531

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.0394210146666665

> <ALOGPS_LOGS>
0.49

> <JCHEM_MASS>
179.1711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.974072372694078

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.726975176724002

> <JCHEM_PKA_STRONGEST_BASIC>
8.229727434444008

> <JCHEM_POLAR_SURFACE_AREA>
116.17

> <JCHEM_REFRACTIVITY>
37.58090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01296

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Glucosamine

$$$$


definition_checksum: 567a06c3fdb7b815ec203bdf31c1289b
format: sdf
definition:
  Mrv0541 04191212172D          

 19 19  0  0  0  0            999 V2000
   14.5209   -6.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5209   -6.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2457   -7.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044   -4.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8137   -5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6568   -4.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2365   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3816   -4.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -4.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9496   -4.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8137   -4.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1006   -6.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1006   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3816   -5.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2365   -3.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0855   -4.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8137   -7.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3724   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0855   -5.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  9  1  0  0  0  0
  5  2  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  5  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  4  1  0  0  0  0
 17  1  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01297

> <SMILES>
CC(C)NCC(O)COC1=CC=C(NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)

> <INCHI_KEY>
InChIKey=DURULFYMVIFBIR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.387856553619134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
266.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.8319295400000002

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
266.3361

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.033985011099048

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.034330679456996

> <JCHEM_PKA_STRONGEST_BASIC>
9.666164439953146

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
75.23850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
practolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01297

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Practolol

$$$$


name: 1298
definition_checksum: 68c3d11a007ca734f989674204fd828f
format: sdf
definition:
1298
  Mrv0541 02231215222D          

 20 21  0  0  0  0            999 V2000
    3.7935    0.9818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01298

> <SMILES>
CCN1C=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)

> <INCHI_KEY>
InChIKey=SIBQAECNSSQUOD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.427958370417702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
294.078661024

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(1-ethyl-2-oxo-1,2-dihydropyrimidin-4-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.05499847633333288

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
294.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.552587798907739

> <JCHEM_PKA_STRONGEST_BASIC>
2.1655696702755893

> <JCHEM_POLAR_SURFACE_AREA>
104.86

> <JCHEM_REFRACTIVITY>
75.488

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfacytine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01298

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfacytine

> <SYNONYMS>
Sulfacitina; Sulfacitinum

$$$$


name: 1299
definition_checksum: 52c833ded1fb057c2732b83d7fbdf8df
format: sdf
definition:
1299
  Mrv0541 02231215222D          

 21 22  0  0  0  0            999 V2000
    4.5080    0.7755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    0.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    1.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01299

> <SMILES>
COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

> <INCHI_KEY>
InChIKey=PJSFRIWCGOHTNF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.008576424631322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
310.073575646

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N4O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.5820473146666669

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
310.329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.116187571361608

> <JCHEM_PKA_STRONGEST_BASIC>
2.553081197758056

> <JCHEM_POLAR_SURFACE_AREA>
116.43

> <JCHEM_REFRACTIVITY>
77.8083

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfadoxine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01299

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfadoxine

$$$$


definition_checksum: 5f20b04333080ca5c6c80f9757ffcb17
format: sdf
definition:
 
  Mrv0541 02231215222D          
 
 40 44  0  0  1  0            999 V2000
   14.0105   -9.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0105  -10.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7250  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7250   -9.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4397   -9.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4397  -10.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1542  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1542   -9.5038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8688   -9.9435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8688  -10.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5834  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6109   -9.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2980   -9.9435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2980  -10.7680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0126  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7272  -10.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7272   -9.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0400   -9.5313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4418  -11.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1564  -10.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8709  -11.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5855  -10.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3794  -11.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8772  -10.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4049   -9.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5992   -9.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0400   -8.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7547   -8.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3255   -8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2980   -9.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8688   -9.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4841   -8.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7420   -8.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7250  -12.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1542  -12.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5834  -12.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0126  -12.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4418  -12.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4693   -9.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2980  -11.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 21 22  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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 22  1  0  0  0  0
 11 14  1  0  0  0  0
 18 27  1  6  0  0  0
 13 12  1  0  0  0  0
 27 28  1  0  0  0  0
 12  9  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  6  0  0  0
  1  2  2  0  0  0  0
  9 31  1  6  0  0  0
  2  3  1  0  0  0  0
  8 32  1  6  0  0  0
  5  6  1  0  0  0  0
  8 33  1  1  0  0  0
  6  7  1  0  0  0  0
  3 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  2  0  0  0  0
 13 14  1  0  0  0  0
 11 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 37  2  0  0  0  0
 15 16  1  0  0  0  0
 19 38  2  0  0  0  0
 16 17  2  0  0  0  0
 17 39  1  0  0  0  0
 17 18  1  0  0  0  0
 14 40  1  6  0  0  0
 18 13  1  0  0  0  0
  9  8  1  0  0  0  0
 16 19  1  0  0  0  0
  8  5  1  0  0  0  0
 19 20  1  0  0  0  0
  3  6  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01301

> <SMILES>
[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1

> <INCHI_KEY>
InChIKey=HMEYVGGHISAPJR-IAHYZSEUSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.05074475943957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
527.226765047

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H33N3O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(pyrrolidin-1-ylmethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-3.8152645379381687

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
527.5662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.638711469579521

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3143941061692841

> <JCHEM_PKA_STRONGEST_BASIC>
8.244273489243113

> <JCHEM_POLAR_SURFACE_AREA>
170.86999999999998

> <JCHEM_REFRACTIVITY>
139.45460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(pyrrolidin-1-ylmethyl)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01301

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rolitetracycline

$$$$


definition_checksum: 777a8abc615a853f7ce92c8438350f95
format: sdf
definition:
 
  Mrv0541 02231215222D          
 
 20 20  0  0  0  0            999 V2000
   13.2042   -9.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2042   -9.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187  -10.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6330   -9.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6330   -9.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187   -8.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197   -8.8688    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   11.9348   -9.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4197  -10.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187   -7.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3483  -10.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3483   -8.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187  -11.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1672   -9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8907   -9.5235    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.6142   -9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3377   -9.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0611   -9.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8907   -8.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8907  -10.3590    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  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  3 13  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
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  CHG  2   7  -1  15   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01303

> <SMILES>
C[N+](C)(C)CCO.CN1C2=C([N-]C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9,12);7H,4-5H2,1-3H3/q;+1/p-1

> <INCHI_KEY>
InChIKey=RLANKEDHRWMNRO-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.491931080432458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
283.164439563

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylazanium; 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-ide

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-0.7693216573333334

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
283.3268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.815127426971927

> <JCHEM_PKA_STRONGEST_BASIC>
-0.77711753278622

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
45.513200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dimethyl-2,6-dioxo-7H-purin-7-ide; choline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01303

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxtriphylline

> <BRANDS>
Choledyl; Theocolin

$$$$


name: 1319
definition_checksum: e62c981cb705a7e12d765e1055496ab4
format: sdf
definition:
1319
  Mrv0541 02231215222D          

 39 41  0  0  1  0            999 V2000
    3.7935   -1.1931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.9964    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447    4.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    2.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    1.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.7570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7377    4.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572    4.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 15  3  1  1  0  0  0
 22  4  1  6  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
 10 27  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 13  1  1  0  0  0
 13 27  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 30  2  0  0  0  0
 21 31  1  0  0  0  0
 22 26  1  0  0  0  0
 22 28  1  0  0  0  0
 23 32  2  0  0  0  0
 23 33  1  0  0  0  0
 26 29  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  2  0  0  0  0
 34 38  2  0  0  0  0
 35 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01319

> <SMILES>
CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=MLBVMOWEQCZNCC-OEMFJLHTSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
57.773308813859536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
585.190986967

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H36N3O9PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S)-1-[N-(2-methylpropyl)(4-aminobenzene)sulfonamido]-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenylbutan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.918751501181241

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
585.607

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.280487011775452

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2226719408768485

> <JCHEM_PKA_STRONGEST_BASIC>
2.447282443018397

> <JCHEM_POLAR_SURFACE_AREA>
177.72000000000003

> <JCHEM_REFRACTIVITY>
144.95439999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S)-1-[N-(2-methylpropyl)(4-aminobenzene)sulfonamido]-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenylbutan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01319

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fosamprenavir

$$$$


name: 1320
definition_checksum: 77d2710035bf28de66373cb06450388b
format: sdf
definition:
1320
  Mrv0541 02231215232D          

 25 27  0  0  0  0            999 V2000
    6.9218    1.8428    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4110   -0.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371    1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    2.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    2.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    1.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461    0.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    0.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9656    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -2.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01320

> <SMILES>
OP(O)(=O)OCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)

> <INCHI_KEY>
InChIKey=XWLUWCNOOVRFPX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.22664671818143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
362.066772734

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15N2O6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.6680293453333337

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
362.2739

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.057759222943897

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.460741206613097

> <JCHEM_PKA_STRONGEST_BASIC>
-9.658399928883057

> <JCHEM_POLAR_SURFACE_AREA>
116.17

> <JCHEM_REFRACTIVITY>
87.05370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01320

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fosphenytoin

> <SYNONYMS>
Fosfenitoina; Fosphenytoine; Fosphenytoinum

> <SALTS>
Fosphenytoin sodium

$$$$


name: 1321
definition_checksum: f6ec73a41db97b7159dfe913bb6ffaa3
format: sdf
definition:
1321
  Mrv0541 02231215232D          

 58 60  0  0  1  0            999 V2000
    5.9370    2.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    1.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4450   -0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022    1.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1396   -3.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4469   -0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4231   -0.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0429   -1.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7826    1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6515    1.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6515    1.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0805    1.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2075   -0.0070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    1.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    1.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5080    2.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.7075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0325   -0.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8376   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -2.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8271   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6158    0.5764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3810    2.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1396   -2.5142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4127    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001   -2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8540   -2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324   -0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6262   -0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9856    1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5685   -2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0065   -1.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7721    2.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7120   -2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2830   -2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9975   -2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8035   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
 24  1  1  6  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21  3  1  6  0  0  0
 22  3  1  6  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
 19  5  1  1  0  0  0
 23  6  1  6  0  0  0
 27  7  1  6  0  0  0
  7 43  1  0  0  0  0
 29  8  1  6  0  0  0
  8 45  1  0  0  0  0
 34  9  1  6  0  0  0
  9 48  1  0  0  0  0
 39 10  1  6  0  0  0
 11 42  2  0  0  0  0
 12 46  1  0  0  0  0
 12 51  1  0  0  0  0
 13 43  2  0  0  0  0
 14 46  2  0  0  0  0
 15 48  2  0  0  0  0
 17 16  1  6  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 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
 20 31  1  6  0  0  0
 22 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 33  1  6  0  0  0
 27 28  1  0  0  0  0
 28 38  1  1  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 32 39  1  0  0  0  0
 32 41  1  6  0  0  0
 33 42  1  0  0  0  0
 34 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 50  2  0  0  0  0
 47 49  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 50 56  1  0  0  0  0
 51 55  1  0  0  0  0
 51 58  1  6  0  0  0
 55 57  1  0  0  0  0
 56 57  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01321

> <SMILES>
CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1

> <INCHI_KEY>
InChIKey=XJSFLOJWULLJQS-NGVXBBESSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
87.9124512169313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
827.466720543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H69NO15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.2163761246666676

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
827.995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.50376924800512

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.668262250875994

> <JCHEM_PKA_STRONGEST_BASIC>
7.895227495034379

> <JCHEM_POLAR_SURFACE_AREA>
206.05

> <JCHEM_REFRACTIVITY>
211.03350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
josamycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01321

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Josamycin

> <SYNONYMS>
Josamicina; Josamycine; Josamycinum

$$$$


name: 1324
definition_checksum: 3fcd8abd0f469cc72c68518126222abb
format: sdf
definition:
1324
  Mrv0541 02231215232D          

 25 26  0  0  1  0            999 V2000
    7.5301   -0.1255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -1.7952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    0.6795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5301   -1.8151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    2.7418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.9169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    1.9169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -2.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -2.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -1.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148   -2.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -1.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -0.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2428   -2.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172   -0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01324

> <SMILES>
CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)

> <INCHI_KEY>
InChIKey=CYLWJCABXYDINA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.55781846376793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
438.970880311

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13ClF3N3O4S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.1045558140000002

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
439.882

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.64920528181567

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.308277874460863

> <JCHEM_PKA_STRONGEST_BASIC>
-3.144982218222607

> <JCHEM_POLAR_SURFACE_AREA>
109.57

> <JCHEM_REFRACTIVITY>
90.52080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
polythiazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01324

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Polythiazide

$$$$


name: 1325
definition_checksum: ec42270e244fd737ca4d4ca3dbd3f68d
format: sdf
definition:
1325
  Mrv0541 02231215232D          

 18 19  0  0  1  0            999 V2000
    6.7049    1.0624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7049   -0.6272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -1.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    0.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896   -1.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.0425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176   -1.0425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01325

> <SMILES>
CCC1NC(=O)C2=CC(=C(Cl)C=C2N1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)

> <INCHI_KEY>
InChIKey=AGMMTXLNIQSRCG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.298896266392696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
289.028789662

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12ClN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-2-ethyl-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.1853977600000003

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MASS>
289.739

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.753212493285854

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.5576804436763

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9681634904036232

> <JCHEM_POLAR_SURFACE_AREA>
101.28999999999999

> <JCHEM_REFRACTIVITY>
69.34120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinethazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01325

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Quinethazone

> <SYNONYMS>
Quinetazona; Quinethazonum

$$$$


name: 1326
definition_checksum: 947cc700a52cf84316da23c01fbd30ee
format: sdf
definition:
1326
  Mrv0541 02231215232D          

 32 35  0  0  1  0            999 V2000
    5.8136   -0.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.3915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    2.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9546   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    2.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1064   -2.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    0.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   -1.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    1.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281   -0.4335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3599   -0.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3599    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7394   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3215   -1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1189   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341   -0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7011   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4984   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7136   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976   -1.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
 23  7  1  1  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 15  9  1  1  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  6  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01326

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1

> <INCHI_KEY>
InChIKey=OLVCFLKTBJRLHI-AXAPSJFSSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.45169371935944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
462.078009096

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18N6O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
0.02708561566666722

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MASS>
462.503

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.254702823526518

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3241952909495636

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7273081540177473

> <JCHEM_POLAR_SURFACE_AREA>
150.54000000000002

> <JCHEM_REFRACTIVITY>
126.6455

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefamandole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01326

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefamandole

> <SYNONYMS>
Cefadole

> <BRANDS>
Kefadol; Kefandol; Mandokef; Mandol

$$$$


definition_checksum: ba3af48c7669d5b173455687ea673ebf
format: sdf
definition:
  Mrv0541 04191212172D          

 30 33  0  0  1  0            999 V2000
   15.7157  -11.8006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7157  -12.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4303  -13.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1446  -12.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1446  -11.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4303  -11.3881    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8907  -11.8006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8907  -12.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1764  -11.3881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4618  -11.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4618  -12.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1764  -13.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7474  -11.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8700  -13.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4303  -13.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7058  -14.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1346  -14.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0215  -11.8074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7157  -10.9748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5874  -12.6305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3017  -13.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5594  -13.8259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3849  -13.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6393  -13.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9710  -12.5552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4642  -13.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3408  -11.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6719  -11.8275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401  -12.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7748  -12.6073    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  2  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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
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 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  1 19  1  6  0  0  0
 14 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  2  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 18 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
 18 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01327

> <SMILES>
[H][C@]12SCC(CSC3=NN=C(C)S3)=C(N1C(=O)[C@H]2NC(=O)CN1C=NN=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1

> <INCHI_KEY>
InChIKey=MLYYVTUWGNIJIB-BXKDBHETSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.43772346461959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
454.030013046

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14N8O4S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-1.5194100909999997

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MASS>
454.507

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.870217506570608

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0265585266047665

> <JCHEM_PKA_STRONGEST_BASIC>
0.2573286067906708

> <JCHEM_POLAR_SURFACE_AREA>
156.08999999999997

> <JCHEM_REFRACTIVITY>
119.8562

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01327

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefazolin

> <SYNONYMS>
Cefazoline; Cephazolin; CEZ

> <BRANDS>
Ancef; Elzogram; Kefzol; Zolicef

> <SALTS>
Cefazolin sodium

$$$$


definition_checksum: 897db683b662d01f7816e0f2fdee3f11
format: sdf
definition:
  Mrv0541 04191212172D          

 36 39  0  0  1  0            999 V2000
   13.7004  -18.7316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859  -19.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9859  -19.9691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7004  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609  -19.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1609  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7004  -21.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859  -21.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -21.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5775  -20.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4464  -18.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175  -18.7316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3030  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319  -19.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859  -18.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1293  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8438  -19.9691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5112  -21.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8786  -20.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2897  -20.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5582  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6951  -21.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3971  -19.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885  -18.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175  -17.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1116  -18.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8260  -18.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991  -18.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5241  -19.4770    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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  6  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  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
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 31 16  2  0  0  0  0
 27 16  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
 30 31  1  0  0  0  0
 15 32  1  1  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01328

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1

> <INCHI_KEY>
InChIKey=DYAIAHUQIPBDIP-AXAPSJFSSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.95613672504752

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
542.034823652

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18N6O8S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-hydroxy-2-phenylacetamido]-8-oxo-3-({[1-(sulfomethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-2.515331525967636

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
542.566

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1097283803811835

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4045360489388514

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0747813505009756

> <JCHEM_POLAR_SURFACE_AREA>
204.90999999999997

> <JCHEM_REFRACTIVITY>
136.57570000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefonicid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01328

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefonicid

> <SYNONYMS>
Cefonicido; Cefonicidum

$$$$


name: 1329
definition_checksum: ef766835bd29b448b4e37d178fc340f2
format: sdf
definition:
1329
  Mrv0541 02231215232D          

 45 49  0  0  1  0            999 V2000
    5.8137    1.1503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    2.3878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421    2.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9546    1.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    4.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    4.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4859   -0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0940   -1.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5110    1.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    2.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421    0.9747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1064   -0.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735   -1.5753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431   -3.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    2.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    3.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.7923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    1.5628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3600    1.5593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3600    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3216    0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    3.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1189    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6886   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556   -2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8404   -2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341    1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6761   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609   -2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8280   -3.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1315    1.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4984    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7136    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4101   -4.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976    0.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 27  1  0  0  0  0
  2 38  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  2  0  0  0  0
  5 29  1  0  0  0  0
  6 29  2  0  0  0  0
  7 31  2  0  0  0  0
  8 36  2  0  0  0  0
  9 37  2  0  0  0  0
 10 42  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 21 12  1  1  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 31  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 36  1  0  0  0  0
 15 33  1  0  0  0  0
 15 37  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 34  2  0  0  0  0
 30 35  1  0  0  0  0
 32 33  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  2  0  0  0  0
 36 37  1  0  0  0  0
 39 43  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01329

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15?,16-,22-/m1/s1

> <INCHI_KEY>
InChIKey=GCFBRXLSHGKWDP-WTKTZPJXSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
62.61885141370172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
645.142400265

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H27N9O8S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-(2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido)-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.900489388

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
645.667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.469131088903573

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3837203208759825

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7273077668220385

> <JCHEM_POLAR_SURFACE_AREA>
220.26

> <JCHEM_REFRACTIVITY>
169.05709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-7-{2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonylamino]-2-(4-hydroxyphenyl)acetamido}-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01329

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefoperazone

> <SYNONYMS>
Cefoperazono; Cefoperazonum

> <BRANDS>
Cefobid; Cefobine; Cefobis; Cefoperazin

$$$$


definition_checksum: dcaa131231daf965437ff26e34f3280e
format: sdf
definition:
  Mrv0541 04191212172D          

 37 40  0  0  1  0            999 V2000
    9.5637   -6.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637   -5.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.8079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -6.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -6.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -5.2141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3202   -5.2141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3202   -6.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -7.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -7.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637   -7.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -6.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -4.8079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202   -4.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053   -3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -5.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753   -4.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -6.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605   -4.0104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -4.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -5.0223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -3.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -4.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -5.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -3.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2784   -6.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   -6.0391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   -5.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3288   -4.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5860   -3.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4115   -3.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6618   -4.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4472   -4.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -4.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  9 10  1  0  0  0  0
 20 22  2  0  0  0  0
  9 11  2  0  0  0  0
 22 23  1  0  0  0  0
  4  9  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 12  2  0  0  0  0
 24 26  2  0  0  0  0
  1  2  1  0  0  0  0
  7 13  1  1  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
  1  4  2  0  0  0  0
  1 29  1  0  0  0  0
  7 14  1  0  0  0  0
 29 30  1  0  0  0  0
  2  3  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 14 15  1  0  0  0  0
  6  7  1  0  0  0  0
 13 16  1  0  0  0  0
  7  8  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
 35 31  1  0  0  0  0
 16 17  1  0  0  0  0
 35 36  1  0  0  0  0
  6 37  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01330

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1

> <INCHI_KEY>
InChIKey=SRZNHPXWXCNNDU-IXOPCIAXSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
51.81011815993955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
575.002143315

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17N7O8S4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7S)-7-{4-[carbamoyl(carboxy)methylidene]-1,3-dithietane-2-amido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.37600145566666593

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
575.619

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.06305361167874

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.231407520417234

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2866246915387074

> <JCHEM_POLAR_SURFACE_AREA>
219.92999999999995

> <JCHEM_REFRACTIVITY>
153.55229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefotetan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01330

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefotetan

> <SYNONYMS>
Cefotetanum

$$$$


definition_checksum: fa8de01739649835b37f96243dfe96dc
format: sdf
definition:
  Mrv0541 02231215232D          

 29 31  0  0  1  0            999 V2000
    5.6654   -0.5339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3466   -2.3118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100   -0.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938    1.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    2.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   -1.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367   -0.1265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2117   -0.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3798   -0.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2117    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4477   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2727   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6837   -1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5040   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6739   -2.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9586   -2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599   -0.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
 13  3  1  6  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 21  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 26  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 29  1  6  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01331

> <SMILES>
[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CC1=CC=CS1)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1

> <INCHI_KEY>
InChIKey=WZOZEZRFJCJXNZ-ZBFHGGJFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.46225088165139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
427.050791293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17N3O7S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.28835905266666645

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
427.452

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.968089942808199

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5866817620444715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8434448809018034

> <JCHEM_POLAR_SURFACE_AREA>
148.26

> <JCHEM_REFRACTIVITY>
98.76430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefoxitin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01331

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefoxitin

> <BRANDS>
Cefoctin; Cenomicin; Mefoxin; Mefoxitin

$$$$


name: 1332
definition_checksum: 0b99724894ae65450d00e79110e5b358
format: sdf
definition:
1332
  Mrv0541 02231215232D          

 26 28  0  0  1  0            999 V2000
    2.3644   -0.5231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   -0.9319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929    1.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599   -2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -0.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573   -1.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -0.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9107   -0.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9107    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7908   -0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 14  9  1  1  0  0  0
  9 19  1  0  0  0  0
 10 21  2  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01332

> <SMILES>
[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1

> <INCHI_KEY>
InChIKey=NNULBSISHYWZJU-LLKWHZGFSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.384736851192116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
383.035809931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13N5O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-0.8461847284759494

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
383.403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.001813101448358

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1289452768124875

> <JCHEM_PKA_STRONGEST_BASIC>
4.156329481176345

> <JCHEM_POLAR_SURFACE_AREA>
147.21

> <JCHEM_REFRACTIVITY>
89.90010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftizoxime

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01332

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ceftizoxime

> <SYNONYMS>
Ceftizoxima; Ceftizoximum

> <BRANDS>
Cefizox; Epocelin

$$$$


name: 1333
definition_checksum: d46acf159daa57f55c9ad64e0da218f5
format: sdf
definition:
1333
  Mrv0541 02231215232D          

 25 27  0  0  1  0            999 V2000
    3.0790   -0.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -1.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717   -2.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6253   -0.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6253    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5869   -1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994   -0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7637   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 10  7  1  1  0  0  0
  7 15  1  0  0  0  0
 16  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 25  1  6  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01333

> <SMILES>
[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1

> <INCHI_KEY>
InChIKey=RDLPVSKMFDYCOR-UEKVPHQBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.18662935650122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
349.109626801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N3O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-2.4468313670826145

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
349.405

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.994637340673762

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.464879253810305

> <JCHEM_PKA_STRONGEST_BASIC>
7.595405062327526

> <JCHEM_POLAR_SURFACE_AREA>
112.72999999999999

> <JCHEM_REFRACTIVITY>
91.99560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefradine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01333

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefradine

> <SYNONYMS>
Cephradine

> <BRANDS>
Intracef; Lebac; Reocef; Sefril

$$$$


name: 1336
definition_checksum: 464e691d10b80a682cae3568b6ba6a41
format: sdf
definition:
1336
  Mrv0541 02231215232D          

 50 56  0  0  1  0            999 V2000
    4.6298    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480   -1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    1.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    3.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164   -3.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846   -1.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    2.3815    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4799   -3.0217    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8453    1.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1135   -2.4934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5598    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -3.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -4.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286   -3.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -3.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030   -3.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -2.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367   -3.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1153   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 39  1  0  0  0  0
  2 32  1  0  0  0  0
  2 40  1  0  0  0  0
  3 31  1  0  0  0  0
  3 45  1  0  0  0  0
  4 33  1  0  0  0  0
  4 46  1  0  0  0  0
  5 34  1  0  0  0  0
  5 47  1  0  0  0  0
  6 44  1  0  0  0  0
  6 48  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 49  1  1  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 50  1  6  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  2  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  2  0  0  0  0
 16 26  1  0  0  0  0
 17 28  2  0  0  0  0
 18 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 35  2  0  0  0  0
 26 36  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 37  2  0  0  0  0
 29 38  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 35 40  1  0  0  0  0
 36 43  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 40 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  CHG  2   7   1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01336

> <SMILES>
[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1

> <INCHI_KEY>
InChIKey=JFXBEKISTKFVAB-AJQTZOPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
73.46490080021722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
652.351237278

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C40H48N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaene-15,30-diium

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
-1.8464105982768224

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MASS>
652.8189

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.521151981799651

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.994155045322369

> <JCHEM_PKA_STRONGEST_BASIC>
-4.314769252011788

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
211.94179999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaene-15,30-diium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01336

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metocurine

$$$$


definition_checksum: 72418d12671d4bb804f4dcc9d49e7a18
format: sdf
definition:
  Mrv0541 02231215232D          

 45 50  0  0  0  0            999 V2000
    1.3066   -0.3186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5985   -0.7259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3173    0.5029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7337   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5985   -1.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    0.9065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6126    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8321   -0.7153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1062    0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    0.8924    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8357   -1.5474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5474   -0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -0.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6516    1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    3.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -1.5474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0630   -0.1806    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9007    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -1.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933   -3.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -3.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -1.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    0.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -1.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -2.4291    0.0000 H   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  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
 10 15  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 19 25  1  0  0  0  0
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 21 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  1  0  0  0
 27 31  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 24 29  1  0  0  0  0
 28 31  1  0  0  0  0
 38 41  1  0  0  0  0
  1 42  1  6  0  0  0
  2 43  1  1  0  0  0
  5 44  1  6  0  0  0
 16 45  1  6  0  0  0
M  CHG  2  15   1  30   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01337

> <SMILES>
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
InChIKey=GVEAYVLWDAFXET-XGHATYIMSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
69.43855177415892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
572.455308418

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C35H60N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-methylpiperidin-1-ium

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-3.2702474632768244

> <ALOGPS_LOGS>
-8.32

> <JCHEM_MASS>
572.8619

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-6.717408202028832

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
185.22199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pancuronium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01337

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pancuronium

> <SYNONYMS>
Bromure de pancuronium; Bromuro de pancuronio

> <BRANDS>
Mioblock; Pavulon

> <SALTS>
Pancuronium bromide

$$$$


name: 1338
definition_checksum: c6638edd6b22d669e7fd5a9d7a78fb1b
format: sdf
definition:
1338
  Mrv0541 02231215232D          

 47 52  0  0  1  0            999 V2000
    9.3673    1.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0091    2.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -3.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4176    0.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -0.1303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0676    0.2498    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4750    0.7112    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6159   -0.5752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9014   -0.1627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3305   -0.1627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3305    0.6623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1507   -0.5809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1441   -1.4402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9014    0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6159    1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111    0.9137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1111   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292   -1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5926    0.2498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8883   -1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724   -1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040   -0.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3305    1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971   -1.4462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8301   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6551   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6551    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821    0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -3.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900   -0.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4730    0.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003   -0.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466   -2.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
  1 36  1  0  0  0  0
 27  2  1  6  0  0  0
  2 39  1  0  0  0  0
  3 36  2  0  0  0  0
  4 39  2  0  0  0  0
 20  5  1  1  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
 24  6  1  1  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 44  1  1  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 45  1  6  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 46  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  1  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 26  1  1  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 47  1  6  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 27  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 36 42  1  0  0  0  0
 39 43  1  0  0  0  0
M  CHG  2   7   1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01338

> <SMILES>
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
InChIKey=OWWLUIWOFHMHOQ-XGHATYIMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
72.22363897669769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
602.477106492

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C35H62N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-4-(4,4-dimethylpiperazin-4-ium-1-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1,1-dimethylpiperazin-1-ium

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-5.276740568610153

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MASS>
602.8912

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
5.311206439400713

> <JCHEM_POLAR_SURFACE_AREA>
59.080000000000005

> <JCHEM_REFRACTIVITY>
193.0381999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipecuronium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01338

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipecuronium

> <SALTS>
Pipecuronium bromide

$$$$


definition_checksum: 356dd506131bf410e26147d7f347fddb
format: sdf
definition:
 
  Mrv0541 02231215232D          
 
 44 49  0  0  1  0            999 V2000
   16.1818  -10.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2136  -11.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9005  -10.3615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4773  -10.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1996   -9.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4631  -11.9938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5980  -11.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6087  -10.7828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9077   -9.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7585  -10.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7514  -11.5760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4631  -12.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3274  -10.3757    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.1961   -8.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0327  -11.9831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7443  -13.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0355  -10.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3345   -9.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3309  -11.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4739   -9.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2067   -8.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0292  -12.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3176  -11.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0258  -11.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7541  -10.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0532   -9.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3176  -13.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6060  -11.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7648   -9.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6060  -12.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8022  -11.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873  -13.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8058  -10.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906  -11.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873  -14.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906  -10.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3755  -11.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1720  -14.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6060  -14.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3790  -10.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1995  -12.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489  -10.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7762  -12.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0221  -13.6967    0.0000 H   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
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  1  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  1  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  1  0  0  0
 30 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 16 22  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 37 40  1  0  0  0  0
  2 41  1  6  0  0  0
  6 42  1  1  0  0  0
 11 43  1  6  0  0  0
 22 44  1  6  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01339

> <SMILES>
[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
InChIKey=BGSZAXLLHYERSY-XQIGCQGXSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
66.84521549153514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
557.431833322

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C34H57N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-methylpiperidin-1-ium

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
0.8920891531949218

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MASS>
557.8274

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.648388180869917

> <JCHEM_POLAR_SURFACE_AREA>
55.839999999999996

> <JCHEM_REFRACTIVITY>
169.30839999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vecuronium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01339

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vecuronium

$$$$


name: 1340
definition_checksum: 32a7a73a8715a220b8114b399f3a17b2
format: sdf
definition:
1340
  Mrv0541 02231215232D          

 30 32  0  0  1  0            999 V2000
    5.8928    2.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004    0.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0055    1.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264    5.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    3.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    2.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    2.2437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356    3.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    1.3878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4313    3.4060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0436    2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775    3.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    4.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    4.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    4.3779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3293    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177    4.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609    5.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    6.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    6.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428    7.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3307    5.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817    7.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
 10  8  1  6  0  0  0
 18  8  1  1  0  0  0
  9 13  1  0  0  0  0
  9 19  1  6  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01340

> <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=HHHKFGXWKKUNCY-FHWLQOOXSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.72753415687893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
417.226371117

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H31N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S)-9-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.007882287847574103

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MASS>
417.4986

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.409948821751159

> <JCHEM_PKA_STRONGEST_BASIC>
5.352254250776891

> <JCHEM_POLAR_SURFACE_AREA>
99.17999999999998

> <JCHEM_REFRACTIVITY>
110.56370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S)-9-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxo-octahydropyridazino[1,2-a][1,2]diazepine-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01340

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cilazapril

$$$$


name: 1342
definition_checksum: cf43339b35704cad5f2c20aa7c4cd31d
format: sdf
definition:
1342
  Mrv0541 02231215232D          

 31 34  0  0  0  0            999 V2000
    5.2679    0.7791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747   -0.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    1.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114   -0.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873    1.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2223    1.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1423    2.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9673    2.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7948   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232   -1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1259   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1259    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548   -1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2693   -1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5 30  2  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 24  2  0  0  0  0
 23 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  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01342

> <SMILES>
CCCCC1=NN(CC2=CN=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C(CCCC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)

> <INCHI_KEY>
InChIKey=YONOBYIBNBCDSJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.788768219390505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
416.243692936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28N8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.892560189333333

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
416.522

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.348958508825552

> <JCHEM_PKA_STRONGEST_BASIC>
3.9881568793415685

> <JCHEM_POLAR_SURFACE_AREA>
98.05999999999999

> <JCHEM_REFRACTIVITY>
145.4405

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
forasartan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01342

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Forasartan

$$$$


name: 1344
definition_checksum: 1327dda455303eab364af8d6529667eb
format: sdf
definition:
1344
  Mrv0541 02231215232D          

 14 14  0  0  0  0            999 V2000
    4.6490    2.9866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    3.8116    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8240    2.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    2.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -0.8803    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604   -0.5125    0.0000 *   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  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  1   2  -1
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 12   1   2   3   4   5   6   7   8   9  10  11  13
M  SDI   1  4    5.5635   -0.1599    5.8197   -1.1162
M  SDI   1  4    4.3316   -0.9985    3.9263   -0.0953
M  SBL   1  2  12  14
M  SMT   1 n
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01344

> <JCHEM_FORMAL_CHARGE>
-1

> <DRUGBANK_ID>
DB01344

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Polystyrene sulfonate

> <BRANDS>
Kayexalate; Kionex; Resonium A; Sorbisterit

> <SALTS>
Calcium polystyrene sulfonate; Sodium polystyrene sulfonate

$$$$


definition_checksum: c93fb1aea4e8ec6b5b63e7a8be06a176
format: sdf
definition:
  Mrv0541 02241214212D          

 41 45  0  0  0  0            999 V2000
   -1.6069    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503   -1.3128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -1.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -2.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -1.3128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    1.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027   -1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5882   -1.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5882   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593    2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5882    2.2463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5882    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926   -0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832   -1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -0.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6996   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4522   -2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303    1.4213    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  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 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
 18 19  1  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
 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
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  1  0  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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 30 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01346

> <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1.COC1=CC2=C(C=CN=C2C=C1)C(O)C1CC2CCN1CC2C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2.C12H12N2O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;3-7H,2H2,1H3,(H2,13,14,15,16,17)

> <INCHI_KEY>
InChIKey=YHRUERMOPBDCFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.965585667382946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
556.268570282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H36N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol

> <JCHEM_LOGP>
2.513463950666668

> <JCHEM_MASS>
556.652

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892048067691277

> <JCHEM_PKA_STRONGEST_BASIC>
9.045547511829293

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
94.69359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
phenobarbital; quinine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01346

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Quinidine barbiturate

$$$$


name: 1347
definition_checksum: 5e3383f8b131702a2c95c17580414f56
format: sdf
definition:
1347
  Mrv0541 02231215232D          

 38 42  0  0  0  0            999 V2000
    8.4248    2.0791    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.8876   -1.5124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0146   -1.8144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5856   -2.6394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7126   -2.9414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    2.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686   -0.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021   -1.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   -1.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    1.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    2.4411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4751   -0.7980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    2.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853   -1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6501    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4751    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8876   -0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8876    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7126   -0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7126    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1251    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3001   -2.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 38  1  0  0  0  0
  6 22  2  0  0  0  0
  7 28  1  0  0  0  0
  7 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  2  0  0  0  0
 12 22  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01347

> <SMILES>
CCC1=NC(C2CC2)=C(N1CC1=CC2=C(OC(=C2Br)C2=CC=CC=C2NS(=O)(=O)C(F)(F)F)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H22BrF3N4O4S/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29/h3-7,10-11,14,32H,2,8-9,12H2,1H3,(H2,30,34)

> <INCHI_KEY>
InChIKey=DUEWVPTZCSAMNB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.20307385878802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
610.049723164

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H22BrF3N4O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({3-bromo-2-[2-(trifluoromethane)sulfonamidophenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboxamide

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
3.3470178684072986

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
611.431

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.88644794859994

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.266136176134234

> <JCHEM_PKA_STRONGEST_BASIC>
5.1833769826087615

> <JCHEM_POLAR_SURFACE_AREA>
120.22

> <JCHEM_REFRACTIVITY>
137.14749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3-bromo-2-(2-trifluoromethanesulfonamidophenyl)-1-benzofuran-5-yl]methyl}-5-cyclopropyl-2-ethylimidazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01347

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Saprisartan

$$$$


name: 1348
definition_checksum: bf314763847a76256ee70a175a9fe4d1
format: sdf
definition:
1348
  Mrv0541 02231215232D          

 31 33  0  0  1  0            999 V2000
    6.6536   -1.7767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -1.7767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0390    0.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8829    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    1.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    2.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -0.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    1.2265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336   -0.0222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6536   -0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -2.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336   -2.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185    0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032    0.5590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2977    1.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9621    0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2910   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500   -1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -1.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6 23  1  0  0  0  0
  6 27  1  0  0  0  0
  7 23  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 18  9  1  6  0  0  0
 19  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  6  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01348

> <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)/t15-,17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=HRWCVUIFMSZDJS-SZMVWBNQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.74005483504923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
466.15961346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30N2O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8S)-7-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.6036345915656902

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
466.614

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6249575075648437

> <JCHEM_PKA_STRONGEST_BASIC>
5.199901730998292

> <JCHEM_POLAR_SURFACE_AREA>
95.93999999999998

> <JCHEM_REFRACTIVITY>
121.93960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spirapril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01348

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Spirapril

$$$$


name: 1349
definition_checksum: 72de0c06b4baff8125f9397cecbe6aff
format: sdf
definition:
1349
  Mrv0541 02231215242D          

 31 35  0  0  0  0            999 V2000
    4.5080    1.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -2.2765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797   -3.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -2.8896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -3.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 30  2  0  0  0  0
  6  8  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01349

> <SMILES>
CC1=NC(C)=C2CCC(=O)N(CC3=CC=C(C=C3)C3=CC=CC=C3C3=NNN=N3)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)

> <INCHI_KEY>
InChIKey=ADXGNEYLLLSOAR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.33635263675694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
411.180758329

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H21N7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethyl-8-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.177880046

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
411.4591

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.399417267334851

> <JCHEM_PKA_STRONGEST_BASIC>
2.7896680100232274

> <JCHEM_POLAR_SURFACE_AREA>
100.55

> <JCHEM_REFRACTIVITY>
130.6065

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tasosartan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01349

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tasosartan

$$$$


name: 1351
definition_checksum: 8e49a8a33ddc1bfe042aad2f545d93eb
format: sdf
definition:
1351
  Mrv0541 02231215242D          

 16 16  0  0  0  0            999 V2000
    4.5080   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.5231    0.0000 C   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
    2.6665    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01351

> <SMILES>
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
InChIKey=VIROVYVQCGLCII-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.448490421065408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
226.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.8932512466666667

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
226.2722

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.15486149168678

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.484748322088915

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
58.0029

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amobarbital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01351

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Amobarbital

$$$$


definition_checksum: 99833baff9858f5432c2fc7c5c86806a
format: sdf
definition:
  Mrv0541 02231215242D          

 15 15  0  0  0  0            999 V2000
    1.8569   -2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -3.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -1.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -3.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -4.0642    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01352

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
InChIKey=UORJNBVJVRLXMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.498060321197006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
210.100442324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(prop-2-en-1-yl)-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.144694595333333

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MASS>
210.2298

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.148448193028818

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.478869260649752

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
53.446

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aprobarbital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01352

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Aprobarbital

$$$$


name: 1353
definition_checksum: ad21db236c43a967269e459498536ae0
format: sdf
definition:
1353
  Mrv0541 02231215242D          

 15 15  0  0  0  0            999 V2000
    1.6500   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.5231    0.0000 C   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
    2.3645   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01353

> <SMILES>
CCCCC1(CC)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
InChIKey=STDBAQMTJLUMFW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.615960524107212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
212.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.606232150333333

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MASS>
212.2456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.154863311944384

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.484749988910163

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
53.45429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butethal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01353

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Butethal

> <SYNONYMS>
Butobarbital; Butobarbitone

> <BRANDS>
Neonal; Soneryl

$$$$


name: 1354
definition_checksum: 5af920018141a9143ed1370b09b05de5
format: sdf
definition:
1354
  Mrv0541 02231215242D          

 18 19  0  0  0  0            999 V2000
    3.5679   -1.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258   -1.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969   -1.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    0.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01354

> <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)

> <INCHI_KEY>
InChIKey=PAZQYDJGLKSCSI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.857658484912278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
250.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(cyclohept-1-en-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.9130831926666663

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
250.2936

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.806314442929297

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.140078077502258

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
66.2527

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptabarbital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01354

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Heptabarbital

> <BRANDS>
Medomin; Medomine

$$$$


name: [NO NAME]
definition_checksum: b288ea036d46128a6ccb275ebdec3e79
format: sdf
definition:
[NO NAME]
  Mrv0541 04171217142D          
Created with ChemWriter - http://chemwriter.com
 17 18  0  0  0  0            999 V2000
    1.6500    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    2.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16  6  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01355

> <SMILES>
CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)

> <INCHI_KEY>
InChIKey=UYXAWHWODHRRMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.140505358024516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
236.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(cyclohex-1-en-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.2476219283333332

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
236.267

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.40510859245819

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
61.947399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexobarbital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01355

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hexobarbital

> <SYNONYMS>
5-(1-cyclohexen-1-yl)-1,5-dimethylbarbituric acid; Hexobarbitone; Methexenyl; Methylhexabital

> <BRANDS>
Evipal; Evipan; Tobinal

> <SALTS>
Hexobarbital sodium

$$$$


definition_checksum: b410226f12f97e4fd9e5e031665186d4
format: sdf
definition:
  Mrv0541 10291314242D          

 26 29  0  0  0  0            999 V2000
    7.7254    1.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -1.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    0.5185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8116   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0971   -0.7188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5921    0.7699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0971    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255   -1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2602    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0774    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    0.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3762   -1.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -1.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  1  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  3  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
  5 23  1  0  0  0  0
 23  9  1  0  0  0  0
 23 13  1  0  0  0  0
 23 24  1  6  0  0  0
  4 25  1  6  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01357

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/s2

> <INCHI_KEY>
InChIKey=IMSSROKUHAOUJS-ZTUUXWJNNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69513287062885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
310.193280076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14R,15S)-14-ethynyl-5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-ol

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.043247144

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
310.4299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594918895355708

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6634785376158088

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
91.85679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mestranol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01357

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mestranol

$$$$


name: 1359
definition_checksum: 8403f5c3bfcdfc8d8a606cb8f04c5107
format: sdf
definition:
1359
  Mrv0541 02231215242D          

 21 22  0  0  1  0            999 V2000
    5.9370   -0.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
 13  2  1  6  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01359

> <SMILES>
CC(C)(C)NC[C@H](O)COC1=CC=CC=C1C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1

> <INCHI_KEY>
InChIKey=KQXKVJAGOJTNJS-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.57855846758339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
291.219829177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H29NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl[(2S)-3-(2-cyclopentylphenoxy)-2-hydroxypropyl]amine

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.545216419

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
291.4284

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087581172508457

> <JCHEM_PKA_STRONGEST_BASIC>
9.75952324837285

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
86.60430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penbutolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01359

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Penbutolol

> <SYNONYMS>
(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol; 1-(tert-Butylamino)-3-(o-cyclopentylphenoxy)propan-2-ol; 2-Propanol, 1-(2-cyclopentylphenoxy)-3-((1,1-dimethylethyl)amino)-, (S)-; HOE 893; HOE 893D; Penbutololum

> <BRANDS>
Betapressin; Levatol; Lobeta

> <SALTS>
Penbutolol sulfate

$$$$


