# compounds

name: 805
definition_checksum: f4488c238de083ca40031fd681e270d9
format: sdf
definition:
805
  Mrv0541 02231215012D          

 22 24  0  0  0  0            999 V2000
    2.3645   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    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
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    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
    4.5080    2.0625    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
    3.0791    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.8876    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
    6.6515    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.8876    0.0000 C   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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00805

> <SMILES>
CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)

> <INCHI_KEY>
InChIKey=LDMWSLGGVTVJPG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.81999320576029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
298.179361346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-N-[2-(morpholin-4-yl)ethyl]-6-phenylpyridazin-3-amine

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.1896802423333326

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
298.3828

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.25458980612889

> <JCHEM_PKA_STRONGEST_BASIC>
6.2776614030799385

> <JCHEM_POLAR_SURFACE_AREA>
50.28

> <JCHEM_REFRACTIVITY>
91.17070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
minaprine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00805

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Minaprine

> <SYNONYMS>
Minaprina; Minaprinum

> <BRANDS>
Cantor

> <SALTS>
Minaprine Dihydrochloride

$$$$


name: 806
definition_checksum: a0aaff4ea372de9b28b78c192304bf57
format: sdf
definition:
806
  Mrv0541 02231215012D          

 20 21  0  0  0  0            999 V2000
    6.6515    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6500    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
    6.6515   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466    0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -0.6639    0.0000 N   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
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    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
    7.3659   -0.4125    0.0000 C   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
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280    0.0000    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
    8.4029    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00806

> <SMILES>
CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3

> <INCHI_KEY>
InChIKey=BYPFEZZEUUWMEJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.269593476836803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
278.137890462

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.23220584566666638

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
278.307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64286715835779

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9270915732483686

> <JCHEM_POLAR_SURFACE_AREA>
75.51

> <JCHEM_REFRACTIVITY>
73.52229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentoxifylline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00806

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pentoxifylline

> <SYNONYMS>
Oxpentifylline; Pentoxifilina; Pentoxifyllin; Pentoxifylline; Pentoxifyllinum

> <BRANDS>
Agapurin; Agapurin SR; An Ruo Ning; Angiopent; Ao Le Ni; Ao Nuo Hong; Aotong; Azupentat; Behrifil; Bo Shu Te; Claudicat; Durapental; Elorgan; Endopentoksas; Pentilin; Pentilin Retard; Pentoflux; Pentofyllin; Pentoksifilin; Pentolab; Pentomer; Pentoxil; Rentylin; Torental; Trental; Trentilin Retard

$$$$


name: 807
definition_checksum: 996bc9534663851a4d879ef19080b4c0
format: sdf
definition:
807
  Mrv0541 02231215012D          

 21 21  0  0  0  0            999 V2000
    6.6515   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7284    0.0000 C   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 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00807

> <SMILES>
CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3

> <INCHI_KEY>
InChIKey=KCLANYCVBBTKTO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00077680123866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
294.194342708

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H26N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 3-amino-4-propoxybenzoate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.601716341666667

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
294.3892

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.961552253097953

> <JCHEM_POLAR_SURFACE_AREA>
64.79

> <JCHEM_REFRACTIVITY>
86.03580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proparacaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00807

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Proparacaine

> <SYNONYMS>
Proximetacaina; Proxymetacaine; Proxymetacainum

> <BRANDS>
Ak-Taine; Alcaine; Diocaine; Ocu-Caine; Ophthaine; Ophthetic; Spectro-Caine

> <SALTS>
Proparacaine Hydrochloride

$$$$


name: 808
definition_checksum: b1d30066680feb1637001eed99200fad
format: sdf
definition:
808
  Mrv0541 02231215012D          

 24 26  0  0  1  0            999 V2000
    5.9484    2.7900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    1.5619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -0.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802    2.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205    0.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8576    1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -1.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    1.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  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 21  1  0  0  0  0
  3 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00808

> <SMILES>
CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)

> <INCHI_KEY>
InChIKey=NDDAHWYSQHTHNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.335191247745485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
365.06008979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16ClN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.6395443223333332

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
365.835

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.687086536864834

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.852269320760028

> <JCHEM_PKA_STRONGEST_BASIC>
0.09715835173557508

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
103.3134

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indapamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00808

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Indapamide

> <SYNONYMS>
Indapamid; Indapamida; Indapamide; Indapamidum; Metindamide

> <BRANDS>
Arifon; Bajaten; Fludex; Indamol; Ipamix; Lozide; Lozol; Natrilix; Natrix; Noranat; Tandix; Tertensif; Veroxil

$$$$


name: 809
definition_checksum: dcfcbe2cdc7e593ecf1db2042d0143cf
format: sdf
definition:
809
  Mrv0541 02231215012D          

 21 22  0  0  1  0            999 V2000
    4.2365   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 20  2  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
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  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 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00809

> <SMILES>
CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3

> <INCHI_KEY>
InChIKey=BGDKAVGWHJFAGW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.77973099442558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
284.152477894

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.3772273896666662

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MASS>
284.3529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.183162019438925

> <JCHEM_PKA_STRONGEST_BASIC>
5.020044778744474

> <JCHEM_POLAR_SURFACE_AREA>
53.43

> <JCHEM_REFRACTIVITY>
82.5347

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tropicamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00809

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tropicamide

> <SYNONYMS>
Tropicamid; Tropicamida; Tropicamide; Tropicamidum

> <BRANDS>
Better; Camide; Ciclomidrin; Dilate; Eyetrop; Losemin; Midax; Midric; Minims Tropicamide; Mydral; Mydramide; Mydriacyl; Mydriaticum; Mydricol; Ocu-Tropic; Tropicacyl

$$$$


name: 810
definition_checksum: 8706abb76cf8c8b27a6eb1700315377e
format: sdf
definition:
810
  Mrv0541 02231215012D          

 23 26  0  0  1  0            999 V2000
    6.1299    0.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719   -0.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    1.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974    2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010   -0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719   -1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529   -2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  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>
DB00810

> <SMILES>
OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2

> <INCHI_KEY>
InChIKey=YSXKPIUOCJLQIE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74329708560114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
311.224914555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{bicyclo[2.2.1]hept-5-en-2-yl}-1-phenyl-3-(piperidin-1-yl)propan-1-ol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.5365074619999994

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
311.4611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.820096784776485

> <JCHEM_PKA_STRONGEST_BASIC>
9.297995719799305

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
97.0158

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biperiden

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00810

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Biperiden

> <SYNONYMS>
Biperidene; Biperideno; Biperidenum

> <BRANDS>
Akineton; Bilino; Ipsatol

> <SALTS>
Biperiden Hydrochloride

$$$$


name: 811
definition_checksum: f7a13408ee01dd8c3b705c9f4b942b7f
format: sdf
definition:
811
  Mrv0541 02231215012D          

 17 18  0  0  1  0            999 V2000
    4.1496   -1.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -2.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    1.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    0.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    1.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    2.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -2.0322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8147   -1.2476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8947   -2.0322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4822   -0.7626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3796   -2.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    1.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 11  2  1  1  0  0  0
 10  3  1  1  0  0  0
  4 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
 13  6  1  6  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  6  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00811

> <SMILES>
NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1

> <INCHI_KEY>
InChIKey=IWUCXVSUMQZMFG-AFCXAGJDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.18338685084327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
244.080769514

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.7682973950000003

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MASS>
244.2047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.56172463454537

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.878700833908908

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1726982699341972

> <JCHEM_POLAR_SURFACE_AREA>
143.72000000000003

> <JCHEM_REFRACTIVITY>
64.5744

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ribavirin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00811

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ribavirin

> <SYNONYMS>
Ribavirin; Ribavirina; Ribavirine; Ribavirinum; Tribavirin

> <BRANDS>
Copegus; Moderiba; Rebetol; Rebretron; Ribamide; Ribasphere; Vilona; Viramid; Virazide; Virazole

$$$$


name: 812
definition_checksum: 605f215e1a4bc43079772284c9b7418d
format: sdf
definition:
812
  Mrv0541 02231215012D          

 23 25  0  0  0  0            999 V2000
    3.9995    1.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    2.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 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>
DB00812

> <SMILES>
CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3

> <INCHI_KEY>
InChIKey=VYMDGNCVAMGZFE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.15345474069356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
308.152477894

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-butyl-1,2-diphenylpyrazolidine-3,5-dione

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
4.135797765666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
308.3743

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1349699308593895

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
88.75830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylbutazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00812

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenylbutazone

> <SYNONYMS>
3,5-Dioxo-1,2-diphenyl-4-n-butylpyrazolidine; 4-n-Butyl-1,2-diphenyl-3,5-pyrazolidinedione; Phenbutazone

> <BRANDS>
Azolid

$$$$


name: 813
definition_checksum: 05ad1a61ddb48bcbc6b4b90e27d11f8b
format: sdf
definition:
813
  Mrv0541 02231215012D          

 25 27  0  0  0  0            999 V2000
    1.6500    2.2688    0.0000 O   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
    3.0791    2.2688    0.0000 N   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
    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
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    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
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.5063    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    3.9188    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
    1.6500   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.9188    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
    5.2224    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00813

> <SMILES>
CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3

> <INCHI_KEY>
InChIKey=PJMPHNIQZUBGLI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.03155001690744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
336.220163528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.8154985483333332

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
336.4705

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.767614789214603

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
103.48250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fentanyl

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00813

> <DRUG_GROUPS>
approved; illicit; investigational

> <GENERIC_NAME>
Fentanyl

> <SYNONYMS>
Fentanil ; Fentanilo; Fentanyl; Fentanyl; Fentanylum; Phentanyl

> <BRANDS>
Abstral; Actiq; Duragesic; Durogesic; Fentanest; Lazanda; Nasalfent; Rapinyl; Subsys 

> <SALTS>
Fentanyl citrate

$$$$


definition_checksum: 23603546c588462b9d973b2edacd9993
format: sdf
definition:
 
  Mrv0541 02231215012D          
 
 23 25  0  0  0  0            999 V2000
   17.2936  -10.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2797  -11.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0115   -9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5825   -9.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9837  -11.5550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5617  -11.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7155  -10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0254   -9.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8647  -10.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7017  -11.1562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6114  -12.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2832  -12.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8543  -11.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4369   -9.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4161  -11.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1479  -10.3585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4508   -9.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8693   -9.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6591  -10.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8452   -9.1265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.1258   -9.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6250   -8.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8535   -8.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  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  1  0  0  0  0
 22 23  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00814

> <SMILES>
CN1C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C(C=CC=C2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)

> <INCHI_KEY>
InChIKey=ZRVUJXDFFKFLMG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.25368290810468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
351.034747299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-2H-1$l^{6},2-benzothiazine-3-carboxamide

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.6005813606666672

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
351.401

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.641769387409953

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.471159895191359

> <JCHEM_PKA_STRONGEST_BASIC>
0.4736328830676666

> <JCHEM_POLAR_SURFACE_AREA>
99.60000000000001

> <JCHEM_REFRACTIVITY>
88.6249

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meloxicam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00814

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Meloxicam

> <SYNONYMS>
Meloxicam; Méloxicam; Meloxicam; Meloxicamum

> <BRANDS>
Achefree; Acticam; Aflamid; Afloxx; Aglan; Ainecox; Aldoron; Alentum; Algiflex; Aliviodol; Anaxicam; Anposel; Antrend; Aponip; Areloger; Aremil; Armex; Arrox; Arsitec; Artex; Arthrobic; Arthrox; Articam; Artipro; Artriclox; Artrifilm; Artriflam; Artrilom; Artrilox; Artrox; Aspicam; Atiflam; Atrozan; Auroxicam; Axius; Mobic

$$$$


definition_checksum: 2591c95aa8fa2da39c2e048c0f59e1e9
format: sdf
definition:
  Mrv0541 02231215012D          

 18 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2393   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0985    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129   -0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5274    0.1456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2419    0.5581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9399   -0.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1149    0.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
M  CHG  2   1   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00815

> <SMILES>
[Na+].CCCCCCCCCCCCOS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1

> <INCHI_KEY>
InChIKey=DBMJMQXJHONAFJ-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.16542376310605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
288.137124653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H25NaO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium dodecyl sulfate

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.4168570339999995

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MASS>
288.379

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.450855135938677

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
67.81299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium dodecyl sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00815

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sodium lauryl sulfate

> <SYNONYMS>
Laurylsiran sodny; NaDS; Natrium laurylsulfuricum; SDS; SLS; Sodium dodecyl sulfate; Sodium dodecyl sulphate; Sodium dodecylsulfate; Sodium laurilsulfate; Sodium lauryl sulphate

> <BRANDS>
Anticerumen; Emal 10; Empicol; Genapol LSS; Irium

$$$$


name: 816
definition_checksum: 87b847c811891addbb271a7e5b91eca3
format: sdf
definition:
816
  Mrv0541 02231215012D          

 15 15  0  0  1  0            999 V2000
    2.3645    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4933    0.0000 N   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
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00816

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3

> <INCHI_KEY>
InChIKey=LMOINURANNBYCM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.117284866658096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
211.120843415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17NO3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
0.21496194252848475

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
211.2576

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.627070956773537

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.841109366566029

> <JCHEM_PKA_STRONGEST_BASIC>
9.697472368974447

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
58.397700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metaproterenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00816

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Orciprenaline

> <SYNONYMS>
Metaproterenol; Orciprenalina; Orciprenalinum

> <BRANDS>
Alupent; Metaprel

> <SALTS>
Orciprenaline Sulfate

$$$$


name: 817
definition_checksum: 356e73ab1f36c509e8c7de0798ca01a2
format: sdf
definition:
817
  Mrv0541 02231215012D          

 22 24  0  0  0  0            999 V2000
    4.2364    1.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -1.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 21  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00817

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)

> <INCHI_KEY>
InChIKey=XBPZXDSZHPDXQU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.80407384119609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
294.100442324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-4-oxo-7-(pyridin-4-yl)-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.8992950124918617

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
294.3047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.182001419393908

> <JCHEM_PKA_STRONGEST_BASIC>
4.903894248060616

> <JCHEM_POLAR_SURFACE_AREA>
70.5

> <JCHEM_REFRACTIVITY>
83.05569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rosoxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00817

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rosoxacin

> <SYNONYMS>
Acrosoxacin; Rosoxacin; Rosoxacine; Rosoxacino; Rosoxacinum

> <BRANDS>
Eradacil

$$$$


name: 818
definition_checksum: 03ee4850e642eecb3cc712382180ee70
format: sdf
definition:
818
  Mrv0541 02231215012D          

 13 13  0  0  0  0            999 V2000
    3.7935    1.1096    0.0000 O   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
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    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
    3.0791   -0.9529    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
    5.2224    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1096    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
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00818

> <SMILES>
CC(C)C1=CC=CC(C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3

> <INCHI_KEY>
InChIKey=OLBCVFGFOZPWHH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.605886657507078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
178.135765198

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-bis(propan-2-yl)phenol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.159698795666667

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
178.2707

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.983675578646347

> <JCHEM_PKA_STRONGEST_BASIC>
-4.982850070085555

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
56.42049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propofol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00818

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Propofol

> <SYNONYMS>
Disoprofol; Propofol; Propofol; Propofol; Propofolum

> <BRANDS>
Anepol; Anespro; Anesvan; Critifol; Diprivan; Disoprivan; Dormofol; Fresofol; Gobbifol; Hipnolam; Hypro; IV-Pro; Lipuro; Oleo-Lax; Plofed; Profol; Profolen; Propofabb; Propofil; Propogen; Propolipid; Propovan; Propoven; Provive; Recofol; Safol; Trivam; Troypofol; Unifol

$$$$


name: 819
definition_checksum: ad34df6928ef9c8769c7d87b9f64984d
format: sdf
definition:
819
  Mrv0541 02231215012D          

 13 13  0  0  0  0            999 V2000
    5.9518   -0.2872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998   -0.5172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969   -1.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -0.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123    0.7524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365   -0.5421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873    0.7524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0099    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  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 12  2  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 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00819

> <SMILES>
CC(=O)NC1=NN=C(S1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)

> <INCHI_KEY>
InChIKey=BZKPWHYZMXOIDC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.162421614643097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
221.988131458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N4O3S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-1.0394669539999999

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MASS>
222.245

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.353837823868071

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.927925375604121

> <JCHEM_PKA_STRONGEST_BASIC>
-3.321660908526528

> <JCHEM_POLAR_SURFACE_AREA>
115.03999999999999

> <JCHEM_REFRACTIVITY>
47.3567

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetazolamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00819

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acetazolamide

> <SYNONYMS>
Acetazolamid; Acetazolamida ; Acétazolamide; Acetazolamidum

> <BRANDS>
Acemit; Acemox; Acetak; Acetamide; Acetazolamax; Avva; Azm; Azol; Azomid; Carbinib; Défiltran; Defiltran; Diabo; Diacarb; Diamox; Diamox Depot; Diamox Sequels; Diazomid; Diluran; Diuramid; Edemox; Glaumox; Glaupax; Glupax; Huma-Zolamide; Iopar-SR; Medene; Oculten; Ödemin; Uramox; Zolmide

> <SALTS>
Acetazolamide Sodium

$$$$


name: 820
definition_checksum: 635e7d065eca46ab24566af7690c2a5b
format: sdf
definition:
820
  Mrv0541 02231215012D          

 30 35  0  0  1  0            999 V2000
    7.2908    0.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835    2.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    0.9412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878    1.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    0.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4015    0.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8304   -0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    1.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436    2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276   -1.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555   -2.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870    1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -2.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    2.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994    0.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  1  1  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00820

> <SMILES>
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@H](N1C(=O)CN(C)C2=O)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1

> <INCHI_KEY>
InChIKey=WOXKDUGGOYFFRN-IIBYNOLFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.921935442019524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
389.137556111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,8R)-2-(2H-1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.6393403350000002

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
389.404

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.73994401241041

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.169919973818779

> <JCHEM_PKA_STRONGEST_BASIC>
-4.233477677173523

> <JCHEM_POLAR_SURFACE_AREA>
74.87

> <JCHEM_REFRACTIVITY>
104.08160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tadalafil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00820

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tadalafil

> <BRANDS>
ADCIRCA; Cialis

$$$$


name: 821
definition_checksum: ef3094f31fa5720a0e192dc85221fa70
format: sdf
definition:
821
  Mrv0541 02231215022D          

 19 21  0  0  1  0            999 V2000
    1.5842   -1.3784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9413   -0.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253   -1.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    0.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -0.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203   -0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767    0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -0.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  2  0  0  0  0
 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00821

> <SMILES>
CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)

> <INCHI_KEY>
InChIKey=PUXBGTOOZJQSKH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.558252351664283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
273.05565634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-chloro-9H-carbazol-2-yl)propanoic acid

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.8756649333333324

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
273.714

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.80425798051407

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.415797667111492

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
74.15910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carprofen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00821

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Carprofen

> <SYNONYMS>
Carprofen; Carprofène; Carprofeno; Carprofenum

> <BRANDS>
lmadyl; lmafen; Rimadyt

$$$$


name: 822
definition_checksum: bbabdd50a7ed8a46b28211a2f0e2008f
format: sdf
definition:
822
  Mrv0541 02231215022D          

 16 15  0  0  0  0            999 V2000
    5.2219    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    1.0312    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
    3.0788   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.4437    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
    2.3643   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -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
    3.7932    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00822

> <SMILES>
CCN(CC)C(=S)SSC(=S)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3

> <INCHI_KEY>
InChIKey=AUZONCFQVSMFAP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.59885939124253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
296.05093141

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20N2S4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl[(diethylcarbamothioyl)disulfanyl]carbothioamide

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.159758921999999

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
296.539

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.23520000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-diethyl(diethylcarbamothioyl)disulfanylcarbothioamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00822

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Disulfiram

> <SYNONYMS>
1,1'-dithiobis(N,N-diethylthioformamide); N,N,N',N'-tetraethylthiuram disulfide; Tetraethylthioperoxydicarbonic Diamide; Tetraethylthiuram Disulfide; Tetraethylthiuram Disulphide

> <BRANDS>
Antabus; Antabuse; Antaethyl; Antalcol; Anticol; Antietanol; Chronol; Esperal

$$$$


name: 823
definition_checksum: 3fb55fc077f18985d41275aae827b8ab
format: sdf
definition:
823
  Mrv0541 02231215022D          

 32 35  0  0  1  0            999 V2000
    8.9774    0.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8152   -0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -1.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5284    0.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5284   -0.7012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8139   -1.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0994   -0.7012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3090    0.3753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8139    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3090   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487   -1.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7906   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272   -1.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5284    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420   -1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0555    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -1.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7304    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8019    1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3987    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983   -1.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880   -1.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710   -0.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614   -0.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 24  1  0  0  0  0
 23  2  1  1  0  0  0
  2 27  1  0  0  0  0
  3 24  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  1  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  3  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00823

> <SMILES>
[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](OC(C)=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1

> <INCHI_KEY>
InChIKey=ONKUMRGIYFNPJW-KIEAKMPYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.109316003685606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
384.230059512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H32O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.6881402700000017

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
384.5085

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.728312793878715

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
106.62490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethynodiol diacetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00823

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethynodiol

> <SYNONYMS>
Etinodiol; Étynodiol ; Etynodiol; Etynodiolum

> <BRANDS>
Conova; Continuin; Dernulen; Femulen; Luteonorm; Luto-Metrodiol; Metrodiol

> <SALTS>
Ethinodiol Diacetate; Metrodiol Diacetate

$$$$


name: 824
definition_checksum: 0f1aada37eae6c226ff118819d6831e9
format: sdf
definition:
824
  Mrv0541 02231215022D          

 14 15  0  0  0  0            999 V2000
    1.6500   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 O   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
    2.3645    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    1.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.0451    0.0000 N   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
    3.7935    0.2063    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    0.2063    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   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.6188    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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00824

> <SMILES>
CCCN1C2=C(NC=N2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)

> <INCHI_KEY>
InChIKey=SIQPXVQCUCHWDI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.71586644756676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
194.080375584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.11366737333333343

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MASS>
194.1906

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.888277633462968

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.83265882650006

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7668985196988481

> <JCHEM_POLAR_SURFACE_AREA>
78.09

> <JCHEM_REFRACTIVITY>
49.310399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enprofylline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00824

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Enprofylline

> <SYNONYMS>
3-n-Propylxanthine; 3-Propylxanthine; Enprofilina; Enprofyllinum

$$$$


name: 825
definition_checksum: e71a63d44d45a65d5a525a13590d20db
format: sdf
definition:
825
  Mrv0541 02231215022D          

 11 11  0  0  1  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00825

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1

> <INCHI_KEY>
InChIKey=NOOLISFMXDJSKH-KXUCPTDWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.69012569770381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
156.151415262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.6642731470000007

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
156.2652

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.54964736878105

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8087842408951696

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.445299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menthol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00825

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Menthol

> <SYNONYMS>
Levomenthol

$$$$


name: LS-7662
definition_checksum: 8a839a1d30a04e6cd17bf685d5399283
format: sdf
definition:
LS-7662
  Mrv0541 02231215022D          

 47 50  0  0  0  0            999 V2000
   -1.0587   -2.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -2.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -2.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174   -1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174   -2.6799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2024   -3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9174    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0587    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3713    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0574   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7724    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0574   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460   -1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3713    2.2399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3437    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    3.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -0.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -0.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6310    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9160    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2010    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4874    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 18 23  1  0  0  0  0
  4 24  1  0  0  0  0
 20 24  2  0  0  0  0
  8 25  1  1  0  0  0
 12 26  2  0  0  0  0
 14 27  1  0  0  0  0
 15 27  1  1  0  0  0
 17 28  1  6  0  0  0
 19 29  1  1  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 19 32  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 21 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  1  0  0  0
 42 45  1  1  0  0  0
 41 46  1  6  0  0  0
 40 47  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00826

> <SMILES>
C[C@H]1OC(O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)C[C@H]3O[C@@H]3\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H](N)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32?,33-/m1/s1

> <INCHI_KEY>
InChIKey=NCXMLFZGDNKEPB-BQGNJOPGSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
68.19403432107165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
665.304740595

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H47NO13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,7R,12R,22R,24S,25R,26S)-22-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

> <ALOGPS_LOGP>
-3.46

> <JCHEM_LOGP>
-1.694913093638562

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
665.7252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.830297037788116

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.579739281946898

> <JCHEM_PKA_STRONGEST_BASIC>
9.113107009890703

> <JCHEM_POLAR_SURFACE_AREA>
230.98999999999998

> <JCHEM_REFRACTIVITY>
169.88260000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7R,12R,22R,24S,25R,26S)-22-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00826

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Natamycin

> <SYNONYMS>
Natamicina; Natamycin; Natamycine; Natamycinum; Pimaricin

> <BRANDS>
Fukricin; InfectoMyk; N-Mycin; Natacyn; Natadrops; Natamet; Natamycyna; Natezhen; Natoph; Natoptic; Optinat; Pimafucin; Pimafusin; Pimaricin

$$$$


name: 827
definition_checksum: 94005f96311833367e8751e61d1b9160
format: sdf
definition:
827
  Mrv0541 02231215022D          

 19 21  0  0  0  0            999 V2000
    7.2157   -0.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    0.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    1.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    1.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -0.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -0.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6972    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   -1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00827

> <SMILES>
CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)

> <INCHI_KEY>
InChIKey=VDUWPHTZYNWKRN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.72192384473809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
262.05897144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-4-oxo-1H,4H,7H-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.716116835333333

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MASS>
262.2182

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.930532150363794

> <JCHEM_PKA_STRONGEST_BASIC>
-4.626802411018023

> <JCHEM_POLAR_SURFACE_AREA>
88.43

> <JCHEM_REFRACTIVITY>
73.6022

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinoxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00827

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Cinoxacin

> <SYNONYMS>
Cinoxacin; Cinoxacine; Cinoxacino; Cinoxacinum

> <BRANDS>
Cinobac; Mecicon; Tatsulexin; Urocinox

$$$$


name: 828
definition_checksum: 1493457e856321e5facfdf9c445fbdd1
format: sdf
definition:
828
  Mrv0541 02231215022D          

  8  8  0  0  1  0            999 V2000
    3.6020    0.0231    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.0231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625   -0.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500   -1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  2  1  6  0  0  0
  2  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00828

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1

> <INCHI_KEY>
InChIKey=YMDXZJFXQJVXBF-STHAYSLISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.802823765291116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
138.008195224

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.7377748799999998

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MASS>
138.059

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.82082800096408

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2504967658604222

> <JCHEM_PKA_STRONGEST_BASIC>
-4.306369310142533

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
25.8737

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-methyloxiran-2-ylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00828

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fosfomycin

> <SYNONYMS>
Fosfocina; Phosphomycin; Phosphonomycin

> <BRANDS>
Monurol; Veramina

> <SALTS>
Fosfomycin calcium monohydrate; Fosfomycin disodium; Fosfomycin tromethamine

$$$$


name: 829
definition_checksum: f041fb6e2069c760f6ddb7d2118b1c93
format: sdf
definition:
829
  Mrv0541 02231215022D          

 20 22  0  0  0  0            999 V2000
    2.8172   -2.3592    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    2.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00829

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

> <INCHI_KEY>
InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.386528122049114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
284.071640755

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13ClN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.0760865673333337

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
284.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.921450447162867

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
79.81190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diazepam

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00829

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Diazepam

> <SYNONYMS>
7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one; Methyl diazepinone

> <BRANDS>
Diapam; Diastat; Diazemuls; Nervium; Relanium; Valium

$$$$


name: 830
definition_checksum: a1c502d91abd34d50ac8bc99343c9b41
format: sdf
definition:
830
  Mrv0541 02231215022D          

 13 14  0  0  1  0            999 V2000
    4.5080    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00830

> <SMILES>
CC1NCCOC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3

> <INCHI_KEY>
InChIKey=OOBHFESNSZDWIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.09805902270938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
177.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2-phenylmorpholine

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.7894362886666664

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
177.2429

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.222129279868874

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
52.46950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenmetrazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00830

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Phenmetrazine

> <SYNONYMS>
Fenmetrazin; Fenmetrazina; Phenmetrazinum

> <BRANDS>
Preludin

> <SALTS>
Phenmetrazine hydrochloride

$$$$


name: 831
definition_checksum: 37bf906c6acc49d5f8150cf96ed97af2
format: sdf
definition:
831
  Mrv0541 02231215022D          

 28 31  0  0  0  0            999 V2000
    5.2216   -2.6666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -0.2841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -1.7097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8463   -0.5817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.4578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  2  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>
DB00831

> <SMILES>
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3

> <INCHI_KEY>
InChIKey=ZEWQUBUPAILYHI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.94441396365014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
407.164303088

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24F3N3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.655923626666667

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
407.496

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.389157008062217

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
110.97530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluoperazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00831

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trifluoperazine

> <SYNONYMS>
Trifluoperazina; Trifluoroperazine; Trifluperazine

> <BRANDS>
Eskazine; Eskazinyl; Jatroneural; Modalina; Stelazine; Terfluzine; Trifluoperaz; Triftazin

> <SALTS>
Trifluoperazine Hydrochloride

$$$$


name: 832
definition_checksum: 838bf3369ccd93e2268d77226b87a930
format: sdf
definition:
832
  Mrv0541 02231215022D          

 14 15  0  0  1  0            999 V2000
    1.6500    0.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    2.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  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
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00832

> <SMILES>
CN1C(=O)CC(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

> <INCHI_KEY>
InChIKey=WLWFNJKHKGIJNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.662802118953685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
189.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-phenylpyrrolidine-2,5-dione

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.9069947556666664

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
189.2105

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.40362441686198

> <JCHEM_PKA_STRONGEST_BASIC>
-7.395493103269228

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
51.847600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phensuximide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00832

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phensuximide

> <SYNONYMS>
Fensuccimide; Fensuximida; Phensuximide; Phensuximidum

> <BRANDS>
Lifene ; Milontin; Milonton; Succitimal

$$$$


definition_checksum: 861638c841c9359eb27cc31394c0b978
format: sdf
definition:
  Mrv0541 04191212142D          

 25 27  0  0  1  0            999 V2000
   15.1257   -5.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1257   -6.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8401   -6.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5546   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5546   -5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8401   -4.8556    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3007   -5.2681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3007   -6.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5861   -4.8556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8716   -5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8716   -6.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5861   -6.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1570   -4.8556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2802   -6.5122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.8401   -7.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1157   -7.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5447   -7.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4312   -5.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7176   -4.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -5.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7176   -6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4312   -6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1570   -4.0279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1257   -4.4422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  9 10  1  0  0  0  0
 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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  1  0  0  0
  1 25  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00833

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1

> <INCHI_KEY>
InChIKey=QYIYFLOTGYLRGG-GPCCPHFNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.11392625400316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
367.039354348

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14ClN3O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-2.3063354756903647

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
367.807

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.258407322496303

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0266292526221776

> <JCHEM_PKA_STRONGEST_BASIC>
7.438176765543151

> <JCHEM_POLAR_SURFACE_AREA>
112.73

> <JCHEM_REFRACTIVITY>
89.56180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefaclor

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00833

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefaclor

> <SYNONYMS>
CCL; Cefaclor; Cefaclor; Cefaclor; Cefacloro ; Cefaclorum; Céfeaclor ; Cephaclor

> <BRANDS>
Alenfral; Alfacet; Alfatil; Alfatil LP; Ceclor; Ceclor CD; Distaclor; Keflor; Kefral; Panacef; Panoral; Raniclor

$$$$


name: 834
definition_checksum: 015ce74024fc1fb506617c5702b0b6c1
format: sdf
definition:
834
  Mrv0541 02231215022D          

 34 38  0  0  1  0            999 V2000
    7.1785    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6514   -0.7845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370   -1.1970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4321    0.2919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9135   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502   -2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687    1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -1.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 25  2  0  0  0  0
  3 29  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  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 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  1  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  1  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  2  0  0  0  0
 19 26  3  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 26 30  1  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>
DB00834

> <SMILES>
[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

> <INCHI_KEY>
InChIKey=VKHAHZOOUSRJNA-GCNJZUOMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.70823896359645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
429.266779369

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H35NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
5.133287652333334

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
429.5937

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.026453111194126

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865694260449281

> <JCHEM_PKA_STRONGEST_BASIC>
4.8896310300256856

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
132.58089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mifepristone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00834

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mifepristone

> <SYNONYMS>
Mifepriston; Mifepristona; Mifépristone; Mifepristonum

> <BRANDS>
Corlux; Korlym; Mefipil; Mifegyne; Mifeprex

$$$$


name: 835
definition_checksum: 2a9d487846956587df95f836cf1a371b
format: sdf
definition:
835
  Mrv0541 02231215022D          

 19 20  0  0  1  0            999 V2000
    3.7935   -2.8876    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6500    0.0000 N   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
    3.0791    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
    4.5080    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.6500    1.6500    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
    4.5080   -1.6500    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    0.8250    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
    5.2224    2.0625    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
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  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
  5  6  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00835

> <SMILES>
CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3

> <INCHI_KEY>
InChIKey=ZDIGNSYAACHWNL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.07581576045864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
318.073161265

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19BrN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(4-bromophenyl)-3-(pyridin-2-yl)propyl]dimethylamine

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.749658864

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MASS>
319.239

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.478390040370506

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
83.66830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brompheniramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00835

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Brompheniramine

> <SYNONYMS>
BPN; Bromfeniramina; Brompheniramin; Bromphéniramine; Brompheniraminum

> <BRANDS>
Bromfed; Bromfenex; Dimetane; Lodrane

> <SALTS>
Brompheniramine maleate

$$$$


name: 836
definition_checksum: 12433c54f64643bad35a6c1e94432f35
format: sdf
definition:
836
  Mrv0541 02231215022D          

 34 37  0  0  0  0            999 V2000
    6.4896    4.5228    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254   -2.3299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -4.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -4.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687   -3.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -4.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  6  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  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
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  2  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  2  0  0  0  0
 23 30  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 33  2  0  0  0  0
 28 34  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00836

> <SMILES>
CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3

> <INCHI_KEY>
InChIKey=RDOIQAHITMMDAJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.66924387425545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
476.223056017

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H33ClN2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.771190858666666

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MASS>
477.038

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.964882601505003

> <JCHEM_PKA_STRONGEST_BASIC>
9.409298603197188

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
139.31900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loperamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00836

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Loperamide

> <SYNONYMS>
Loperamid; Loperamida; Lopéramide; Loperamidum

> <BRANDS>
Dimor; Fortasec; Imodium; Imodium A-D; Kaopectate II; Lopedium; Lopedium express; Loperacap; Lopex; Maalox Anti-Diarrheal; Pepto Diarrhea Control

> <SALTS>
Loperamide hydrochloride

$$$$


name: 837
definition_checksum: 01f6e88e1f0b9fe99dd8396fd5a50274
format: sdf
definition:
837
  Mrv0541 02231215022D          

 23 24  0  0  0  0            999 V2000
    1.6500    0.9034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.2217    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  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 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  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>
DB00837

> <SMILES>
NC(=O)CCCN\C(C1=CC=C(Cl)C=C1)=C1/C=C(F)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,21H,1-2,9H2,(H2,20,23)/b17-14+

> <INCHI_KEY>
InChIKey=DWEQWXSKOHHBNT-SAPNQHFASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20826964666348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
334.088433678

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16ClFN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(4-chlorophenyl)[(1E)-3-fluoro-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino}butanamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
1.7965749693333337

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MASS>
334.773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.315554078461773

> <JCHEM_PKA_STRONGEST_BASIC>
4.014268264490627

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
91.22189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
progabide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00837

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Progabide

> <SYNONYMS>
Halogabide; Progabida; Progabide; Progabidum

> <BRANDS>
Gabren; Gabrene

$$$$


definition_checksum: 1796340f1ce5b36d20bac070e5339176
format: sdf
definition:
  Mrv0541 04191212152D          

 30 33  0  0  1  0            999 V2000
    5.7755   -5.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755   -6.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868   -6.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981   -6.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981   -5.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4868   -5.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092   -6.9891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5786   -6.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5786   -5.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9092   -5.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2898   -5.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2898   -4.5626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5786   -4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092   -4.5626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9092   -7.8258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092   -6.1942    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2898   -6.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480   -3.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981   -4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644   -6.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981   -4.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5786   -4.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0458   -4.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5129   -4.9601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0459   -5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3008   -3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -3.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7486   -2.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6598   -3.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3381   -4.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  6  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  1  0  0  0
  5 19  1  1  0  0  0
  2 20  2  0  0  0  0
 14 21  1  1  0  0  0
  9 22  1  1  0  0  0
 23 12  1  0  0  0  0
 11 12  1  0  0  0  0
 24 23  1  0  0  0  0
 25 11  1  0  0  0  0
 25 24  1  0  0  0  0
 23 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00838

> <SMILES>
[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1

> <INCHI_KEY>
InChIKey=YMTMADLUXIRMGX-RFPWEZLHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.79875113918743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
410.166015296

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28ClFO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,8S,10S,11S,13R,14S,15S,17S)-1-chloro-8-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.474821861666665

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
410.907

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.09578395865979

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.533640659774612

> <JCHEM_PKA_STRONGEST_BASIC>
-3.295502639455157

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
105.73639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clocortolone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00838

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clocortolone

> <SYNONYMS>
Clocortolon; Clocortolona; Clocortolone; Clocortolonum

> <BRANDS>
Cloderm

> <SALTS>
Clocortolone trimethylacetate

$$$$


name: 839
definition_checksum: 8579421e028553b2ae5d0d38cc41671e
format: sdf
definition:
839
  Mrv0541 02231215022D          

 21 22  0  0  0  0            999 V2000
    4.5080   -1.3162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -0.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -2.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9662    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  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8  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 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00839

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)

> <INCHI_KEY>
InChIKey=OUDSBRTVNLOZBN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.82197399479278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
311.130362243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(azepan-1-yl)-3-[(4-methylbenzene)sulfonyl]urea

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.9119900006666664

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
311.4

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.165952319349092

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.072017517776506

> <JCHEM_PKA_STRONGEST_BASIC>
1.6132861507929601

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
81.33610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(azepan-1-yl)-3-(4-methylbenzenesulfonyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00839

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tolazamide

> <SYNONYMS>
Tolazamid; Tolazamida; Tolazamide; Tolazamidum

> <BRANDS>
Desumide; Esulin; Norglycin; Tolanase; Tolazamide; Tolinase

$$$$


name: 841
definition_checksum: d9aa0ac3155a98e5637b673bfa47df32
format: sdf
definition:
841
  Mrv0541 02231215022D          

 22 23  0  0  1  0            999 V2000
    3.5220    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.3472    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
    7.8089   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.1722    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
    3.5220    1.3654    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
    7.8089   -3.5847    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
    8.5234   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 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 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00841

> <SMILES>
CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3

> <INCHI_KEY>
InChIKey=JRWZLRBJNMZMFE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.43896019718562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
301.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23NO3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.616255192047479

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
301.3801

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.793444335484486

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.141794136413223

> <JCHEM_PKA_STRONGEST_BASIC>
9.27034282848593

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
88.39110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dobutamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00841

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dobutamine

> <SYNONYMS>
Dobutamin; Dobutamina; Dobutamine; Dobutaminum

> <BRANDS>
Dobuject; Dobusafe; Dobutamin; Dobutan; Dobutel; Dobutil; Dobutrex; Dopmin; Inotrex

> <SALTS>
Dobutamine hydrochloride

$$$$


name: 842
definition_checksum: b0d7137417e93311f4500ccb505123cd
format: sdf
definition:
842
  Mrv0541 02231215022D          

 20 22  0  0  1  0            999 V2000
    2.5467   -2.3783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00842

> <SMILES>
OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)

> <INCHI_KEY>
InChIKey=ADIMAYPTOBDMTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.379214529255535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
286.050905313

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H11ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-3-hydroxy-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.9232808116666664

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
286.713

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.46705502398967

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.60720053307581

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4704519526445035

> <JCHEM_POLAR_SURFACE_AREA>
61.69

> <JCHEM_REFRACTIVITY>
77.89440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxazepam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00842

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxazepam

> <SYNONYMS>
(+-)-Oxazepam; (RS)-Oxazepam

> <BRANDS>
Adumbran; Alepam; Alopam; Anxiolit; Durazepam; Limbial; Medopam; Murelax; Noripam; Opamox; Ox-Pam; Oxascand; Praxiten; Purata; Serax; Serenal; Serenid; Serepax; Seresta; Serpax; Sobril; Tazepam; Vaben; Zaxpam

$$$$


name: 843
definition_checksum: 4ffde6e3105a47319ca323bb054d7f33
format: sdf
definition:
843
  Mrv0541 02231215022D          

 28 31  0  0  1  0            999 V2000
    4.8305    2.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682   -2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932   -2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  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 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00843

> <SMILES>
COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3

> <INCHI_KEY>
InChIKey=ADEBPBSSDYVVLD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.33556165455788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
379.214743799

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H29NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.207932993666668

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MASS>
379.492

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.021937144753494

> <JCHEM_PKA_STRONGEST_BASIC>
8.62472894729726

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
112.1147

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
donepezil

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00843

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Donepezil

> <SYNONYMS>
Domepezil; Donepezil; Donepezil; Donepezilo; Donepezilum

> <BRANDS>
Alzepil; Aricept; Aricept ODT; Davia; Depzil; Donecept; Donecil; Donep; Donepex; Donesyn; Dopezil; Eranz; Memac ; Nomi-Nox; Pezale; Redumas; Zolpezil

> <SALTS>
Donepezil hydrochloride

$$$$


definition_checksum: c8365932a99639ed6ea064ed41f3dfa9
format: sdf
definition:
  Mrv0541 04191212152D          

 26 31  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    0.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0  0  0  0
 15  1  1  0  0  0  0
  2 16  1  0  0  0  0
  1  6  2  0  0  0  0
  2  1  1  0  0  0  0
  5  2  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
 10 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16  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
 11 12  1  1  0  0  0
 12 18  1  0  0  0  0
 13 14  1  1  0  0  0
 11 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
  8 19  1  6  0  0  0
  5 20  1  0  0  0  0
  7 20  1  6  0  0  0
  4 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  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
 26 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00844

> <SMILES>
O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1

> <INCHI_KEY>
InChIKey=NETZHAKZCGBWSS-CEDHKZHLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.590130717988316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
357.194008357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-triene-10,14,17-triol

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.1929245480479358

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
357.4434

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.494562775371193

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.453262323474163

> <JCHEM_PKA_STRONGEST_BASIC>
13.75291030808839

> <JCHEM_POLAR_SURFACE_AREA>
73.16000000000001

> <JCHEM_REFRACTIVITY>
96.9999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nalbuphine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00844

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nalbuphine

> <SYNONYMS>
Nalbufina; Nalbuphin; Nalbuphine; Nalbuphinum

> <BRANDS>
Mexifen; Nalbuphine; Nalpain; Nubain

> <SALTS>
Nalbuphine hydrochloride

$$$$


definition_checksum: f60377099a51b8b255f578cf7eb6a58b
format: sdf
definition:
  Mrv0541 04191212152D          

 33 37  0  0  0  0            999 V2000
    5.9083   -7.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986   -7.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -8.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443   -7.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986   -8.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -8.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -7.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443   -8.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -7.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -8.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638   -7.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638   -8.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986   -6.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -6.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -6.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735   -8.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986   -4.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930   -7.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083   -5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638   -6.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986   -4.0453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9290   -7.3311    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4833   -8.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735   -7.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930   -8.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833   -7.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -7.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -8.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735   -6.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -6.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -7.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -8.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  9  2  1  0  0  0  0
 13  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  5  1  0  0  0  0
  7  6  1  0  0  0  0
 12  6  1  0  0  0  0
  8  6  2  0  0  0  0
 11  7  2  0  0  0  0
 28  9  1  0  0  0  0
 10  9  2  0  0  0  0
 29 10  1  0  0  0  0
 11 21  1  4  0  0  0
 16 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 20 14  1  0  0  0  0
 19 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 16  2  0  0  0  0
 19 17  1  0  0  0  0
 22 17  1  0  0  0  0
 20 17  2  0  0  0  0
 27 18  2  0  0  0  0
 23 18  1  0  0  0  0
 26 18  1  0  0  0  0
 30 21  1  0  0  0  0
 31 21  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 32 28  2  0  0  0  0
 33 29  2  0  0  0  0
 33 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00845

> <SMILES>
CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+

> <INCHI_KEY>
InChIKey=WDQPAMHFFCXSNU-BGABXYSRSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.51572644632594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
472.122152138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H22Cl2N4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,5-bis(4-chlorophenyl)-3-[(propan-2-yl)imino]-3,5-dihydrophenazin-2-amine

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
7.304315287333333

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MASS>
473.396

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.154113770729865

> <JCHEM_PKA_STRONGEST_BASIC>
9.288935498556162

> <JCHEM_POLAR_SURFACE_AREA>
39.99

> <JCHEM_REFRACTIVITY>
142.5521

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clofazimine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00845

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Clofazimine

> <SYNONYMS>
Clofazimin; Clofazimina; Clofazimine; Clofaziminum; Riminophenazine

> <BRANDS>
Clofozine; Hansepran; Lamcoin; Lampren; Lamprène; Lamprene

$$$$


name: 846
definition_checksum: 5d5f5bd60996ab896574f0ba01a27db1
format: sdf
definition:
846
  Mrv0541 02231215032D          

 36 40  0  0  1  0            999 V2000
    2.4287   -0.6672    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.5137   -1.4491    0.0000 C   0  0  0  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
    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  2  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    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -0.2520    0.0000 C   0  0  1  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
    7.6423   -1.6709    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
    4.6067    1.4383    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    1.0490    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
    8.0541   -2.3857    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
    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
    2.5694    0.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
 16  4  1  1  0  0  0
  5 22  2  0  0  0  0
  6 28  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  6  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  1  0  0  0
 11 14  1  0  0  0  0
 11 22  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  6  0  0  0
 13 14  1  0  0  0  0
 14 35  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 36  1  1  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 26 31  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00846

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)CC[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/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=POPFMWWJOGLOIF-XWCQMRHXSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.73639418431752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
436.226116993

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H33FO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-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}]icos-17-en-16-one

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.5629681503333333

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
436.5136

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.813749502050037

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.734889711078953

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847062564082255

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
110.7919

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flurandrenolide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00846

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Flurandrenolide

> <SYNONYMS>
Fludroxicortida; Fludroxicortide; Fludroxycortid; Fludroxycortide; Fludroxycortidum; Flurandrenolone

> <BRANDS>
Cordran; Cordran SP; Drenison; Haelan

$$$$


name: 847
definition_checksum: 9fc653c3ba80e72f83899276a5c99e40
format: sdf
definition:
847
  Mrv0541 02231215032D          

  4  3  0  0  0  0            999 V2000
    4.2366    0.4620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00847

> <SMILES>
NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2

> <INCHI_KEY>
InChIKey=UFULAYFCSOUIOV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.651056413998479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
77.029919919

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H7NS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethane-1-thiol

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.41661316428888157

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MASS>
77.149

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.422940354198866

> <JCHEM_PKA_STRONGEST_BASIC>
10.398577468244163

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
22.393700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00847

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cysteamine

> <SYNONYMS>
2-Amino-1-ethanethiol; 2-Aminoethanethiol; beta-Aminoethanethiol; beta-Mercaptoethylamine; MEA; Thioethanolamine; β-aminoethylthiol; β-MEA

> <BRANDS>
Cystagon; Cystaran; Procysbi

> <SALTS>
Cysteamine Bitartrate; Cysteamine Hydrochloride

$$$$


name: 849
definition_checksum: 1269a06d783c30803100c3c5306fbeed
format: sdf
definition:
849
  Mrv0541 02231215032D          

 18 19  0  0  1  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
    3.0791    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.8803    0.0000 C   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
    1.8415    0.8803    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
    3.0791    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.8803    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
    3.4916    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00849

> <SMILES>
CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)

> <INCHI_KEY>
InChIKey=ALARQZQTBTVLJV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.61609168147472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
246.100442324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14N2O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.6300061936666659

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
246.2619

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.399004668484812

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
64.643

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mephobarbital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00849

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methylphenobarbital

> <SYNONYMS>
Enphenemal; Mephobarbital; Mephobarbitone; Méthylphénobarbital; Methylphenobarbital; Methylphenobarbitalum; Methylphenobarbitone; Metilfenobarbital

> <BRANDS>
Mebaral; Mephyltaletten; Phemiton; Phemitone; Phenmiton; Prominal

$$$$


name: 850
definition_checksum: 2612dc9d5d5786028684ea2c4077c39d
format: sdf
definition:
850
  Mrv0541 02231215032D          

 27 30  0  0  0  0            999 V2000
    8.8480   -1.8712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -3.5410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    3.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878   -1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878   -3.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -3.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  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 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  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 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00850

> <SMILES>
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2

> <INCHI_KEY>
InChIKey=RGCVKNLCSQQDEP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.77499972085428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
403.148510866

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26ClN3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethan-1-ol

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.6920178093333327

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MASS>
403.969

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593098118515542

> <JCHEM_PKA_STRONGEST_BASIC>
8.210900734200099

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
116.09870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perphenazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00850

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Perphenazine

> <SYNONYMS>
Etaperazin; Etaperazine; Ethaperazine; Perfenazina; Perphenazin; Perphénazine

> <BRANDS>
Decentan; Emesinal; Fentazin; Perphenan; PZC; Trilafon; Trilifan

> <SALTS>
Perphenazine enanthate; Perphenazine heptanoate

$$$$


definition_checksum: 910fd80a8d5008bc66d7c3baec890cda
format: sdf
definition:
  Mrv0541 04191212152D          

 13 13  0  0  0  0            999 V2000
   -0.3515    2.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    1.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    1.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    0.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -0.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110   -0.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -0.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    0.0547    0.0000 O   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
  2  6  1  0  0  0  0
  6  4  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  2  0  0  0  0
  5 12  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00851

> <SMILES>
CN(C)N=NC1=C(N=CN1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)

> <INCHI_KEY>
InChIKey=FDKXTQMXEQVLRF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.775019330169545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
182.091608972

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10N6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(dimethyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-0.42588896233333373

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
182.1832

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.976988248823435

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8902128485756595

> <JCHEM_PKA_STRONGEST_BASIC>
1.7162548075264616

> <JCHEM_POLAR_SURFACE_AREA>
99.72999999999999

> <JCHEM_REFRACTIVITY>
49.7106

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dacarbazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00851

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dacarbazine

> <SYNONYMS>
Biocarbazine; Dacarbazin; Dacarbazina; Dacarbazine; Dacarbazinum; DTIE; Imidazole Carboxamide

> <BRANDS>
Dacatic; Déticène; Deticene; Detimedac; DTIC; DTIC-Dome

$$$$


name: 852
definition_checksum: 3474f4bbb7d36f0cf70d033bb02b263c
format: sdf
definition:
852
  Mrv0541 02231215032D          

 12 12  0  0  1  0            999 V2000
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    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
    1.6500   -0.8250    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
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  3  2  1  1  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00852

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1

> <INCHI_KEY>
InChIKey=KWGRBVOPPLSCSI-WCBMZHEXSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.826538197427176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3178347283333334

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
165.2322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.889531450472283

> <JCHEM_PKA_STRONGEST_BASIC>
9.524908674853327

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
49.68730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pseudoephedrine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00852

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pseudoephedrine

> <BRANDS>
Afrinol; Benylin Decongestant; Cenafed; Decofed; Dimetapp Decongestant; Eltor 120; Genaphed; Maxenal; Myfedrine; Robidrine; Sudafed Decongestant

> <SALTS>
Pseudoephedrine hydrochloride; Pseudoephedrine sulfate

$$$$


name: 853
definition_checksum: aa612d21c0655f0362b9d80ce44308a7
format: sdf
definition:
853
  Mrv0541 02231215032D          

 14 15  0  0  0  0            999 V2000
    3.0791    1.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -1.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378   -1.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  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  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00853

> <SMILES>
CN1N=NC2=C(N=CN2C1=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)

> <INCHI_KEY>
InChIKey=BPEGJWRSRHCHSN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.875955761195286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
194.055223466

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-0.2825381519999997

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
194.1508

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.511549673808375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.638478343476955

> <JCHEM_POLAR_SURFACE_AREA>
105.94

> <JCHEM_REFRACTIVITY>
47.8609

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temozolomide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00853

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Temozolomide

> <SYNONYMS>
Temozolodida; Temozolomid; Témozolomide; Temozolomidum

> <BRANDS>
Témodal; Temodal; Temodar

$$$$


name: 854
definition_checksum: f1e8eabd80542fd8e636437f0a56fe8f
format: sdf
definition:
854
  Mrv0541 02231215032D          

 20 23  0  0  1  0            999 V2000
    2.0103   -0.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    0.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064   -0.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4924    0.0397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4924    0.8317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6456   -0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937   -1.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    0.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  5  2  1  1  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  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
  4 20  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00854

> <SMILES>
[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2CC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1

> <INCHI_KEY>
InChIKey=JAQUASYNZVUNQP-USXIJHARSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.835843009547546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
257.177964363

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.903043791334286

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MASS>
257.3706

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.461597359118004

> <JCHEM_PKA_STRONGEST_BASIC>
9.65585507934564

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
78.08090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levorphanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00854

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Levorphanol

> <SYNONYMS>
Levorfanol; Lévorphanol; Levorphanol; Levorphanolum

> <BRANDS>
Levo-Dromoran

> <SALTS>
Levorphanol tartrate

$$$$


name: 855
definition_checksum: ac4d179eba3da80180e7b6bfb2a1e972
format: sdf
definition:
855
  Mrv0541 02231215032D          

  9  8  0  0  0  0            999 V2000
    3.5217   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00855

> <SMILES>
NCC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)

> <INCHI_KEY>
InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.548276397155272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
131.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-4-oxopentanoic acid

> <ALOGPS_LOGP>
-2.85

> <JCHEM_LOGP>
-3.2526454527445376

> <ALOGPS_LOGS>
0.12

> <JCHEM_MASS>
131.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.164001067559852

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.053151638897345

> <JCHEM_PKA_STRONGEST_BASIC>
7.835220055699867

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
30.447799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminolevulinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00855

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aminolevulinic acid

> <SYNONYMS>
5-Aminolevulinic acid; ALA; ALA-PDT; Aminolevulinate; delta-Aminolevulinic acid

> <BRANDS>
Gliolan; Levulan; Levulan Kerastick

> <SALTS>
5-Aminolevulinate hydrochloride

$$$$


name: 856
definition_checksum: 20647349991ffa48cfc3bc3f047b5196
format: sdf
definition:
856
  Mrv0541 02231215032D          

 13 13  0  0  1  0            999 V2000
    2.3645   -3.0154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00856

> <SMILES>
OCC(O)COC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2

> <INCHI_KEY>
InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.104499702005157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
202.039671925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenoxy)propane-1,2-diol

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.0991822726666667

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MASS>
202.635

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562425998831763

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624307810791905

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686164080737774

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
49.58080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorphenesin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00856

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Chlorphenesin

> <SYNONYMS>
Chlorphenesin; Chlorphénésine; Chlorphenesinum; Clorfenesina

> <BRANDS>
Kolpicortin; Maolate; Rinlaxer

$$$$


definition_checksum: b44388b5bcc942f33cce01242f546a7b
format: sdf
definition:
  Mrv0541 08061321032D          

 22 23  0  0  1  0            999 V2000
    5.2224    0.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    3.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  2  0  0  0  0
 13 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  3  0  0  0  0
 21 22  1  0  0  0  0
 17 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00857

> <SMILES>
CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+

> <INCHI_KEY>
InChIKey=DOMXUEMWDBAQBQ-WEVVVXLNSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82671244521646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
291.198699805

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)(naphthalen-1-ylmethyl)amine

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.527483033666666

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MASS>
291.4299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.943206802624116

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
98.07520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terbinafine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00857

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Terbinafine

> <BRANDS>
Lamisil; Terbinex

> <SALTS>
Terbinafine Hydrochloride

$$$$


definition_checksum: 8c09e956eeeafbe22a06816459bc0ecb
format: sdf
definition:
  Mrv0541 04191212152D          

 26 29  0  0  1  0            999 V2000
    1.8036   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3045    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4100    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.0964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8390    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.9661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0189    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0189   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  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 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
 22 21  2  0  0  0  0
  6 23  1  1  0  0  0
  3 24  1  1  0  0  0
 12 25  1  6  0  0  0
  9 26  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00858

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1

> <INCHI_KEY>
InChIKey=IKXILDNPCZPPRV-RFMGOVQKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.791835560237644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
304.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,7S,10R,11S,14S,15S)-14-hydroxy-2,4,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.9542439110000007

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
304.4669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37770535655283

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839915482434103

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.17759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
drostanolone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00858

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Drostanolone

> <SYNONYMS>
Dromostanolone

> <BRANDS>
Drolban; Masteril; Masteron

$$$$


definition_checksum: eae0fa56f6ccdaa45a30e45660fb7b04
format: sdf
definition:
  Mrv0541 04191212152D          

  9  8  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  5  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  2  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00859

> <SMILES>
CC(C)(S)C(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)

> <INCHI_KEY>
InChIKey=VVNCNSJFMMFHPL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.88364366068771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
149.051049291

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-methyl-3-sulfanylbutanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-2.146518265659755

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
149.211

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.076558230275829

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.555552931139977

> <JCHEM_PKA_STRONGEST_BASIC>
9.093679244005854

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
37.22500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-penicillamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00859

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Penicillamine

> <SYNONYMS>
Penicilamina; Penicillamina; Pénicillamine; Pénicillamine; Penicillaminum; β-Mercaptovaline 

> <BRANDS>
Atamir; Cuprimine; Depen

$$$$


name: 860
definition_checksum: 1b39fb60e647dd52b7d0fb9563fae345
format: sdf
definition:
860
  Mrv0541 02231215032D          

 29 32  0  0  1  0            999 V2000
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 13  2  1  1  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  6  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  1  0  0  0
 14 22  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00860

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=OIGNJSKKLXVSLS-VWUMJDOOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.78247065430982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
360.193674006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28O5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.2729899243333325

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
360.444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.864332776193464

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584675177342387

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513437450546606

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.49329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prednisolone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00860

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Prednisolone

> <SYNONYMS>
delta-dehydrocortisol; delta-dehydrohydrocortisone; delta-hydrocortisone; Hydroretrocortine; Metacortandralone; PRDL; Prednisolona; Prednisolonum

> <BRANDS>
Ak-Pred; Decortin H; Delta-Cortef; Deltacortril; Flo-Pred; Hydeltra; Hydeltra-TBA; Hydeltrasol; Inflamase; Key-Pred; Klismacort; Meticortelone; MILLIPRED; OMNIPRED; Orapred; Panafcortelone; Pediapred; Predonine; Prelone; Solone; Sterolone; Ultracortenol

> <SALTS>
Predisolone Sodium Phosphate; Prednisolone Acetate; Prednisolone Tebutate

$$$$


name: 861
definition_checksum: b35a68e18d89f77aab92e876bc096d05
format: sdf
definition:
861
  Mrv0541 02231215032D          

 18 19  0  0  0  0            999 V2000
    5.6655    0.5404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.0154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    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
    3.5220   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    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
    4.9509   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7779    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
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  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>
DB00861

> <SMILES>
OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

> <INCHI_KEY>
InChIKey=HUPFGZXOMWLGNK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.288758065174765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
250.044150532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H8F2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,4-difluorophenyl)-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.9098926369999996

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
250.1976

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.67746747422483

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.690490099742292

> <JCHEM_PKA_STRONGEST_BASIC>
-6.306963933716664

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.86410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diflunisal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00861

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diflunisal

> <SYNONYMS>
Diflunisal; Diflunisal; Diflunisal; Diflunisalum

> <BRANDS>
Anton; Dolobid

$$$$


name: 862
definition_checksum: c532e4e5d862e6648d72023fdd23237b
format: sdf
definition:
862
  Mrv0541 02231215032D          

 34 37  0  0  0  0            999 V2000
    5.2224   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715   -0.8250    0.0000 N   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
    4.5080   -1.6500    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
    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
    5.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5464    0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900   -1.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3537    0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5464   -2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6099    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.4751    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 17  1  0  0  0  0
  4 22  1  0  0  0  0
  4 33  1  0  0  0  0
  5 29  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
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  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 23  1  0  0  0  0
 10 23  2  0  0  0  0
 10 29  1  0  0  0  0
 11 25  2  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  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00862

> <SMILES>
CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)

> <INCHI_KEY>
InChIKey=SECKRCOLJRRGGV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
53.222173915473334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
488.220574232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H32N6O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-ethoxy-5-(4-ethylpiperazine-1-sulfonyl)phenyl]-5-methyl-7-propyl-1H,4H-imidazo[4,3-f][1,2,4]triazin-4-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.3251205046367571

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
488.603

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.0073360900325

> <JCHEM_PKA_STRONGEST_BASIC>
6.207399200497821

> <JCHEM_POLAR_SURFACE_AREA>
109.13

> <JCHEM_REFRACTIVITY>
142.70970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vardenafil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00862

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vardenafil

> <SYNONYMS>
Vardenafil; Vardénafil; Vardenafil; Vardenafilum

> <BRANDS>
Levitra; Staxyn; Vivanza

> <SALTS>
Vardenafil hydrochloride

$$$$


name: 863
definition_checksum: f9982100d63a173614e3275bc901cd13
format: sdf
definition:
863
  Mrv0541 02231215032D          

 21 21  0  0  0  0            999 V2000
    6.6282   -0.5856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6934   -1.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.0507    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6063    1.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -0.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -0.5435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    0.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.3057    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1456   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3609   -0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2412   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5434   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  2  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00863

> <SMILES>
CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+

> <INCHI_KEY>
InChIKey=VMXUWOKSQNHOCA-UKTHLTGXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.575230083655015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
314.14126128

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H22N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.9814784663333328

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
314.404

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.080816459700243

> <JCHEM_POLAR_SURFACE_AREA>
86.25999999999999

> <JCHEM_REFRACTIVITY>
95.15300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ranitidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00863

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ranitidine

> <SYNONYMS>
RAN

> <BRANDS>
Alquen; Gastrolav; Gastrosedol; Kuracid; Ptinolin; Raniberl; Ranicux; Ranidil; Ranidin; Ranidine; Ranidura; Ranigast; Raniplex; Ranisan; Ranitab; Ranitic; Ranitidin; Ranitin; Ranitine; Ranobel; Rantacid; Ranuber; Renatac; Sostril; Tanidina; Toriol; Ulcodin; Zandid; Zantac; Zantic

> <SALTS>
Ranitidine Hydrochloride

$$$$


definition_checksum: e0799c68938a52ce5f6e1ff74dcd7e94
format: sdf
definition:
 
  Mrv0541 02231215032D          

 57 60  0  0  1  0            999 V2000
   11.8740   -7.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8740   -6.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1658   -6.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1658   -5.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4158   -5.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7076   -5.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7076   -6.4995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4158   -6.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9993   -6.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9993   -5.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2911   -6.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5824   -8.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1658   -8.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2907   -7.7494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9989   -8.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9989   -8.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7906   -9.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1654  -10.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7490  -10.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9989  -11.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2907  -10.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9989  -12.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2907  -12.5407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5824  -12.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7072  -13.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1241  -13.8739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3324  -13.6656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7492  -14.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9575  -14.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7491  -13.2491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3325  -12.6657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1240  -12.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9573  -15.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3324  -14.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1239  -14.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3742  -15.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0407  -12.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9158  -11.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3325  -11.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9158  -10.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826  -10.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3325   -9.7910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9158   -9.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -9.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6660   -9.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1656  -11.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0827  -11.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9448  -13.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1657   -9.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5824  -10.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5824   -9.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2907   -6.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7223   -7.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4083   -8.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9984  -10.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4318   -9.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2484   -9.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  1  0  0  0
  6 10  1  6  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  6  0  0  0
 28 33  1  1  0  0  0
 26 34  1  6  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 31 37  1  1  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 40  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 45  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  2  0  0  0  0
 38 47  2  0  0  0  0
 30 48  1  1  0  0  0
 42 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 12 51  1  6  0  0  0
 14 52  1  6  0  0  0
 15 53  1  1  0  0  0
 17 54  2  0  0  0  0
 18 55  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00864

> <SMILES>
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1

> <INCHI_KEY>
InChIKey=QJJXYPPXXYFBGM-LFZNUXCKSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
87.41459547535347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
803.481976677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C44H69NO12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
5.594120193333335

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
804.0182

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.071408376193439

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955600393207165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937095707399786

> <JCHEM_POLAR_SURFACE_AREA>
178.35999999999996

> <JCHEM_REFRACTIVITY>
215.62030000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00864

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tacrolimus

> <BRANDS>
Advagraf ; Hecoria ; Prograf; Protopic

> <SALTS>
Tacrolimus Hydrate 

$$$$


definition_checksum: 594e6eb99bc5a92922d3b84095168c29
format: sdf
definition:
  Mrv0541 04191212152D          

 18 19  0  0  0  0            999 V2000
    3.8484   -3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -4.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -3.8603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1311   -5.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959   -3.4465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824   -4.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -4.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095   -3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367   -3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332   -2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  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  1  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
  7 10  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00865

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1

> <INCHI_KEY>
InChIKey=YXKTVDFXDRQTKV-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.029218498272606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
239.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl(methyl)[(2S)-1-phenylpropan-2-yl]amine

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.34435193

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
239.3553

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.804145366577789

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
78.38710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzphetamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00865

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Benzphetamine

> <SYNONYMS>
(+)-benzphetamine; (+)-N-benzyl-N,α-dimethylphenethylamine; (+)-N,α-dimethyl-N-(phenylmethyl)-benzeneethanamine; (S)-(+)-benzphetamine; (S)-(+)-N-benzyl-N,α-dimethylphenethylamine; (S)-benzphetamine; Benzaphetamine; Benzfetamine; Benzylamphetamine; d-N-methyl-N-benzyl-β-phenylisopropylamine; N-methyl-1-phenyl-N-(phenylmethyl)propan-2-amine

> <BRANDS>
Didrex; Recede; Regimex

> <SALTS>
Benzphetamine Hydrochloride

$$$$


name: 866
definition_checksum: 3365a8b58c12d355ed51ea8e83f6458f
format: sdf
definition:
866
  Mrv0541 02231215042D          

 18 18  0  0  1  0            999 V2000
    4.5080   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.2688    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
    7.3659    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    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
    3.7935   -1.8563    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
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    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
    4.5080   -3.0938    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
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00866

> <SMILES>
CC(C)NCC(O)COC1=CC=CC=C1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3

> <INCHI_KEY>
InChIKey=PAZJSJFMUHDSTF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.383222905592554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
249.172878985

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}(propan-2-yl)amine

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.6927899056666664

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
249.3486

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087952044634939

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166510504235

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
74.66280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alprenolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00866

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Alprenolol

> <SYNONYMS>
Alfeprol; Alprenolol; Alprénolol ; Alprenolol; Alprenololum; Aprenololo

> <BRANDS>
Apllobal; Aptin; Aptine; Aptol Duriles; Gubernal; Regletin; Yobir

> <SALTS>
Alprenolol hydrochloride

$$$$


name: 867
definition_checksum: 7f34be804df240254e1c2ac2b55d1bb8
format: sdf
definition:
867
  Mrv0541 02231215042D          

 21 22  0  0  1  0            999 V2000
    1.6500   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2 18  1  0  0  0  0
  3 21  1  0  0  0  0
  5  4  1  1  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  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>
DB00867

> <SMILES>
C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1

> <INCHI_KEY>
InChIKey=IOVGROKTTNBUGK-SJCJKPOMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.557280114167703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
287.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.8155849143994929

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
287.3535

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.484191132091894

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.154391629740328

> <JCHEM_PKA_STRONGEST_BASIC>
9.806609961013399

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
83.01670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ritodrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00867

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ritodrine

> <SYNONYMS>
Ritodrina; Ritodrinium

> <BRANDS>
Yutopar

> <SALTS>
Ritodrine Hydrochloride

$$$$


name: 868
definition_checksum: 14e1f596333932e50301cca71a61d1f9
format: sdf
definition:
868
  Mrv0541 02231215042D          

 42 42  0  0  0  0            999 V2000
    8.0804    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    5.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    7.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    9.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   11.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -9.2815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645  -10.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -9.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -10.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -8.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500  -11.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -8.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -8.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645   -7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7949    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    8.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    8.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   10.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   10.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   11.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 36  1  0  0  0  0
  7 35  1  0  0  0  0
  7 37  1  0  0  0  0
  8 34  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 35  2  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00868

> <SMILES>
CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3

> <INCHI_KEY>
InChIKey=MAFMQEKGGFWBAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
67.86581887228658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
603.361861543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H53NO11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-(butylamino)benzoate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.350620347000001

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MASS>
603.7419

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4742756540197273

> <JCHEM_POLAR_SURFACE_AREA>
121.40000000000002

> <JCHEM_REFRACTIVITY>
161.54219999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzonatate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00868

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Benzonatate

> <SYNONYMS>
Benzonatat; Benzonatate; Benzonatato; Benzonatatum

> <BRANDS>
Tesaperl; Tessalon; Zonatuss

$$$$


definition_checksum: 3ab66a2a6d5abcada00ae72fd4403669
format: sdf
definition:
  Mrv0541 04191212152D          

 19 20  0  0  1  0            999 V2000
   16.8537   -6.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8537   -6.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1375   -7.2933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6415   -7.1322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1375   -5.6460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6415   -5.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4213   -6.8636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7257   -7.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5135   -7.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1071   -6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4213   -6.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1375   -4.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7230   -7.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9307   -6.4697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3425   -7.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9307   -5.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6469   -6.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4182   -4.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7072   -4.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 10  6  2  0  0  0  0
  7 13  1  1  0  0  0
 11  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00869

> <SMILES>
CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1

> <INCHI_KEY>
InChIKey=IAVUPMFITXYVAF-XPUUQOCRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.55452028867875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
324.02721908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O4S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.15111351272826437

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
324.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.427629743617562

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.184278107455052

> <JCHEM_PKA_STRONGEST_BASIC>
7.1401997858992345

> <JCHEM_POLAR_SURFACE_AREA>
106.32999999999998

> <JCHEM_REFRACTIVITY>
72.46110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dorzolamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00869

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dorzolamide

> <SYNONYMS>
Dorzolamid; Dorzolamida; Dorzolamide; Dorzolamidum

> <BRANDS>
Trusopt

> <SALTS>
Dorzolamide Hydrochloride

$$$$


name: 870
definition_checksum: 4de27d2a75c5f2c9c6812507fef461b0
format: sdf
definition:
870
  Mrv0541 02231215042D          

 18 19  0  0  1  0            999 V2000
    3.8797    2.9274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7806    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
    3.7935   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    3.0989    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
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00870

> <SMILES>
CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)

> <INCHI_KEY>
InChIKey=MDKGKXOCJGEUJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.838067657526643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
260.05071494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(thiophen-2-yl)carbonyl]phenyl}propanoic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.526214794

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
260.308

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.011917248549982

> <JCHEM_PKA_STRONGEST_BASIC>
-7.805115519476987

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
69.40550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
suprofen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00870

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Suprofen

> <SYNONYMS>
Suprofen; Suprofène; Suprofene; Suprofeno; Suprofenum

> <BRANDS>
Profenal; Srendam; Sulprotin; Topalgic

$$$$


name: 871
definition_checksum: 6d4c05d61a4ad3074599d5bb459e208b
format: sdf
definition:
871
  Mrv0541 02231215042D          

 16 16  0  0  1  0            999 V2000
    2.3645    0.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00871

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3

> <INCHI_KEY>
InChIKey=XWTYSIMOBUGWOL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.77512823092836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
225.136493479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.44103740448867645

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MASS>
225.2842

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.643105324934302

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.858719391629993

> <JCHEM_PKA_STRONGEST_BASIC>
9.757120586219695

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
63.03590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terbutaline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00871

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Terbutaline

> <SYNONYMS>
Terbutalin; Terbutalina; Terbutaline (sulfate de); Terbutalini sulfas; Terbutalinsulfat; Terbutalinum

> <BRANDS>
Brethaire; Brethine; Bricanyl; Bricardyl; Bricasma; Bricasol; Dracanyl; Terbasmin

> <SALTS>
Terbutaline Sulfate

$$$$


name: 872
definition_checksum: 47078e8d9460b5a80a3bead564ba6073
format: sdf
definition:
872
  Mrv0541 02231215042D          

 38 43  0  0  0  0            999 V2000
    2.4353   -0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    2.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -1.4980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -3.5416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -4.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170    1.9719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -3.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478   -4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644   -3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057   -5.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296    1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103    0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    4.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    2.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    4.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533    4.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    5.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 28  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 23  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  1  0  0  0  0
 27 31  2  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  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>
DB00872

> <SMILES>
CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1

> <INCHI_IDENTIFIER>
InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)

> <INCHI_KEY>
InChIKey=IKENVDNFQMCRTR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.51269500990072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
498.205576096

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H26N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-({4-methyl-3,5,9-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),2(6),3,11,13-pentaen-9-yl}carbonyl)phenyl]-2-phenylbenzamide

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.437165417333334

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MASS>
498.5744

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.535827684043433

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.138932895236936

> <JCHEM_PKA_STRONGEST_BASIC>
6.226799208096232

> <JCHEM_POLAR_SURFACE_AREA>
78.09

> <JCHEM_REFRACTIVITY>
150.83429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-({4-methyl-3,5,9-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),2(6),3,11,13-pentaen-9-yl}carbonyl)phenyl]-2-phenylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00872

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Conivaptan

> <BRANDS>
Vaprisol

> <SALTS>
Conivaptan hydrochloride

$$$$


definition_checksum: 837d6984ba1ecbe9fbe535824e5aae86
format: sdf
definition:
  Mrv0541 04191212152D          

 30 33  0  0  1  0            999 V2000
    8.2910  -12.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765  -12.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765  -13.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910  -13.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054  -13.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054  -12.5685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7199  -12.1560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7199  -13.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4344  -13.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4344  -12.5685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4344  -10.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7199  -11.3310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1488  -12.1560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1488  -11.3310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9335  -11.0761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9335  -12.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4184  -11.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620  -13.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054  -11.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1488  -10.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054  -10.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9335  -10.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4344  -11.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7199  -12.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1488  -12.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479  -10.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2190   -9.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479   -9.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045  -10.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7900   -9.8386    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  2  0  0  0  0
  6 19  1  1  0  0  0
 14 20  1  1  0  0  0
 12 21  1  1  0  0  0
 15 22  1  0  0  0  0
 10 23  1  1  0  0  0
  7 24  1  6  0  0  0
 13 25  1  6  0  0  0
 15 26  1  6  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00873

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=YPZVAYHNBBHPTO-MXRBDKCISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.292118137845975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
394.154701681

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27ClO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
chloromethyl (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-14-carboxylate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.5202634643333335

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
394.889

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.886580103724683

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.012492493247677

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514024872015327

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
102.64849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loteprednol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00873

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Loteprednol

> <SYNONYMS>
Loteprednol; Loteprednol; Loteprednol; Loteprednolum

> <BRANDS>
Alrex; Loteflam; Lotemax

> <SALTS>
Loteprednol Etabonate

$$$$


name: 874
definition_checksum: 4a5f7037409e61e48a1b62c59473164f
format: sdf
definition:
874
  Mrv0541 02231215042D          

 14 14  0  0  1  0            999 V2000
    3.7935   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00874

> <SMILES>
COC1=CC=CC=C1OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3

> <INCHI_KEY>
InChIKey=HSRJKNPTNIJEKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.591929766068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
198.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-methoxyphenoxy)propane-1,2-diol

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.33746633066666665

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
198.2158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562404965443942

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624144565278591

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968617563618232

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
51.239200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guaifenesin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00874

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Guaifenesin

> <SYNONYMS>
Glyceryl guaiacolate; guaiphenesin

> <BRANDS>
Duratuss G; Ganidin; Hustosil; Hytuss; Mucinex; Robitussin; Scot-tussin Expectorant; Sinumist-SR

$$$$


definition_checksum: ad103e961c744917b368fbb0e8d24cfb
format: sdf
definition:
  Mrv0541 04191212152D          

 31 34  0  0  0  0            999 V2000
   -1.9152   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -1.5027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    2.6223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    3.4473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006    3.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    0.9723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    0.5598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -0.0662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    1.5557    0.0000 H   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
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00875

> <SMILES>
[H]C(CCN1CCN(CCO)CC1)=C1C2C=C(C=CC2SC2=C1C=CC=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H27F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,20,22,29H,3,9-15H2/b18-5-

> <INCHI_KEY>
InChIKey=DTTVNHWDONBIKE-DVZOWYKESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.277775890784596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
436.179618801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27F3N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{3-[2-(trifluoromethyl)-9,9a-dihydro-4aH-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.5415254790000006

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MASS>
436.533

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593098177428736

> <JCHEM_PKA_STRONGEST_BASIC>
8.50878038318509

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
120.93129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flupenthixol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00875

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Flupentixol

> <SYNONYMS>
Flupenthixol; Flupenthixole; Flupentixol; Flupentixol; Flupentixol; Flupentixolo; Flupentixolum

> <BRANDS>
Depixol; Fluanxol; Jexit

> <SALTS>
Flupentixol Decanoate; Flupentixol Hydrochloride

$$$$


definition_checksum: 25786cc73efd06cfd6bf17759daa1e60
format: sdf
definition:
  Mrv0541 04191212152D          

 30 32  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -2.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    3.3723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    3.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  2  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  1  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 15  1  0  0  0  0
 10  9  1  0  0  0  0
 11 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 29  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00876

> <SMILES>
CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+

> <INCHI_KEY>
InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.29168425040713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
424.145677956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({2-butyl-5-[(1E)-2-carboxy-2-(thiophen-2-ylmethyl)eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.797230393590431

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
424.513

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.311688293613994

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6324817466992205

> <JCHEM_PKA_STRONGEST_BASIC>
6.932609566145001

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
117.02430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eprosartan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00876

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Eprosartan

> <SYNONYMS>
Eprosartan; Éprosartan; Eprosartan; Eprosartanum

> <BRANDS>
Eprozar; Futuran; Teveten

> <SALTS>
Eprosartan mesylate

$$$$


name: ChEBI
definition_checksum: 4cfed74732de8a74b79d15252604d961
format: sdf
definition:
ChEBI
  Mrv0541 04191212152D          

 69 72  0  0  1  0            999 V2000
    7.7387  -13.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7387  -14.6732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0242  -13.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3098  -13.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7401  -20.8606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.3112  -20.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 53 38  1  0  0  0  0
 54 53  2  0  0  0  0
 55 51  1  0  0  0  0
 56 55  1  0  0  0  0
 48 49  1  6  0  0  0
 57 49  1  0  0  0  0
 58 51  2  0  0  0  0
 59 54  1  0  0  0  0
 60 59  2  0  0  0  0
 61 60  1  0  0  0  0
 56 61  1  0  0  0  0
 55 62  1  6  0  0  0
 61 63  1  6  0  0  0
 21 64  1  1  0  0  0
 23 65  1  1  0  0  0
 24 66  1  6  0  0  0
 67 66  1  0  0  0  0
  2 68  1  6  0  0  0
 28 69  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00877

> <SMILES>
[H][C@@]1(C[C@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](O)[C@@H](C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33+,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1

> <INCHI_KEY>
InChIKey=QFJCIRLUMZQUOT-KLHQEZAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
100.46130388798993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
913.555141619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C51H79NO13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
7.450839822666669

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MASS>
914.1719

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.368197872426823

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963727691413887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.040520864948703

> <JCHEM_POLAR_SURFACE_AREA>
195.42999999999998

> <JCHEM_REFRACTIVITY>
250.6632000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-12-[(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00877

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sirolimus

> <SYNONYMS>
(-)-Rapamycin

> <BRANDS>
Rapamune

$$$$


name: [NO NAME]
definition_checksum: beefa8c22c0280042679c411fbe6940b
format: sdf
definition:
[NO NAME]
  Mrv0541 04241205072D          
Created with ChemWriter - http://chemwriter.com
 34 35  0  0  0  0            999 V2000
    3.8861    1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006    1.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151    1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151    0.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296    1.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440    1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440    0.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585    1.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1730    1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8752    1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9231    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013    1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6253    0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3397    0.2606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006   -2.2563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -1.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295   -2.2563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -1.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -2.2563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1729   -1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8874   -0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1729   -1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8874   -2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019   -1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019   -1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3163   -0.6063    0.0000 Cl  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  5  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 30 28  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00878

> <SMILES>
ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)

> <INCHI_KEY>
InChIKey=GHXZTYHSJHQHIJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.59983398247406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
504.203196424

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30Cl2N10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
4.510369177333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
505.447

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
10.516535500120664

> <JCHEM_POLAR_SURFACE_AREA>
167.58

> <JCHEM_REFRACTIVITY>
181.71459999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorhexidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00878

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chlorhexidine

> <SYNONYMS>
Chlorhexidin; Chlorhexidinum; Cloresidina; Clorhexidina

> <BRANDS>
BETASEPT; Cida-Stat; Corsodyl; Dyna-Hex; Exidine; Hexadol; Hibiclens; Hibidil; Hibiscrub; Hibistat; Hibitane; Microderm; Oro-Clense; PAROEX; Perichlor; Peridex; Periochip; Periogard; Periogard Oral Rinse; Pharmaseal Scrub Care; Prevacare R; Rotersept; Sterilon; Tubulicid

> <SALTS>
Chlorhexidine gluconate

$$$$


name: 879
definition_checksum: fed8ec078f4ae9474b0e1dde1ff33511
format: sdf
definition:
879
  Mrv0541 02231215042D          

 16 17  0  0  1  0            999 V2000
    2.6665   -1.4952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -0.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -2.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4115   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.4952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2494    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 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  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  2  0  0  0  0
  8 16  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00879

> <SMILES>
NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=XQSPYNMVSIKCOC-NTSWFWBYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.791009606969588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
247.042690096

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10FN3O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-0.8956646779999999

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
247.247

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.294605874877231

> <JCHEM_PKA_STRONGEST_BASIC>
-3.107339390328698

> <JCHEM_POLAR_SURFACE_AREA>
88.15

> <JCHEM_REFRACTIVITY>
55.367399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emtricitabine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00879

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Emtricitabine

> <SYNONYMS>
Emtricitabin; Emtricitabina; Emtricitabine; Emtricitabine; Emtricitabinum

> <BRANDS>
Coviracil; Emtriva

$$$$


name: 880
definition_checksum: 5593da3f50563d4f20d9cf325cc9a4b9
format: sdf
definition:
880
  Mrv0541 02231215042D          

 17 18  0  0  0  0            999 V2000
    2.8075    1.0170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6885   -0.6617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927   -1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   -1.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    1.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360   -0.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00880

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)

> <INCHI_KEY>
InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.546188424740766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
294.948824782

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6ClN3O4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.4421814846666665

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MASS>
295.723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.11570362862818

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.103103082740821

> <JCHEM_PKA_STRONGEST_BASIC>
1.1482800428358007

> <JCHEM_POLAR_SURFACE_AREA>
118.69

> <JCHEM_REFRACTIVITY>
62.508200000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorothiazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00880

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chlorothiazide

> <SYNONYMS>
Chlorothiazid; Chlorothiazidum; Chlorthiazide; Mechlozid; Uroflux

> <BRANDS>
Diuril

> <SALTS>
Chlorothiazide Sodium

$$$$


name: 881
definition_checksum: a376d8875b24a28e8b860b73a4f497be
format: sdf
definition:
881
  Mrv0541 02231215042D          

 32 34  0  0  1  0            999 V2000
    3.0790    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223    2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934    2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    2.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
 13  7  1  6  0  0  0
 15  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 32  1  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>
DB00881

> <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=JSDRRTOADPPCHY-HSQYWUDLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.35801356843769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
438.21547208

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H30N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.9639355816656752

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
438.5161

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7003551795478473

> <JCHEM_PKA_STRONGEST_BASIC>
5.201801337720271

> <JCHEM_POLAR_SURFACE_AREA>
95.93999999999998

> <JCHEM_REFRACTIVITY>
119.95580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinapril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00881

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Quinapril

> <SYNONYMS>
Quinaprilum

> <BRANDS>
Accupril; Accuprin; Accupro; Acequin; Acuitel; Korec; Quinazil

> <SALTS>
Quinapril Hydrochloride

$$$$


definition_checksum: 14cd637ef532372e8e31bb3ed219592b
format: sdf
definition:
  Mrv0541 04191212152D          

 29 31  0  0  0  0            999 V2000
    7.0156  -13.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156  -13.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7179  -14.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616  -13.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616  -13.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7179  -12.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8664  -13.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8664  -13.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1640  -12.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6101  -14.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3125  -13.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3125  -13.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6101  -12.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1640  -11.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298  -14.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7313  -13.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4374  -14.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1347  -13.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8429  -14.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5391  -13.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1313  -13.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8384  -12.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4484  -11.4643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8770  -11.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737  -11.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2882  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2882  -10.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915  -10.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8770  -10.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  4  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00882

> <SMILES>
CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+

> <INCHI_KEY>
InChIKey=GKIRPKYJQBWNGO-OCEACIFDSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.6999499313048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.18594223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H28ClNO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]ethyl}diethylamine

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
6.474937693999999

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MASS>
405.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.306697064734209

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
133.76119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clomiphene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00882

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Clomifene

> <SYNONYMS>
Clomifeno; Clomifenum; Clomiphene

> <BRANDS>
Androxal; Clomid; Clomifert; Clostilbegyt; Omifin; Serophene

> <SALTS>
Clomifene citrate

$$$$


name: 883
definition_checksum: 17e51231747a6e11f25bef6e90f7bf11
format: sdf
definition:
883
  Mrv0541 02231215042D          

 18 19  0  0  1  0            999 V2000
    4.8295   -0.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    1.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -1.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494    2.4054    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4441    1.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -2.4054    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    1.6212    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2021   -1.6208    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0488    0.4154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0488   -0.4096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8295    0.6669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2641   -0.6646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3109    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    1.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -1.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
 13  3  1  1  0  0  0
  4 10  1  0  0  0  0
 14  4  1  6  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  1  0  0  0
 12 14  1  0  0  0  0
 12 18  1  1  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  4   5  -1   7  -1   9   1  10   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00883

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=MOYKHGMNXAOIAT-JGWLITMVSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
18.072878323946657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
236.028065242

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8N2O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3aS,6S,6aS)-6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl nitrate

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.44329140599999994

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
236.1363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8961390622848167

> <JCHEM_POLAR_SURFACE_AREA>
128.56

> <JCHEM_REFRACTIVITY>
44.77140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isosorbide dinitrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00883

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isosorbide Dinitrate

> <SYNONYMS>
D-Isosorbide dinitrate; Dianhydrosorbitol 2,5-dinitrate; ISDN; Isosorbide 2,5-dinitrate; Sorbide nitrate; Sorbidnitrate

> <BRANDS>
Carvasin; Dilatrate-SR; Flindix; Isoket; Isorbid; Isordil; Nitrosorbide; Sorbidilat

$$$$


name: 884
definition_checksum: 5e2051400af028c0b4078010cf52033e
format: sdf
definition:
884
  Mrv0541 02231215042D          

 17 17  0  0  0  0            999 V2000
    2.8075    1.4134    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    1.1114    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    2.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    1.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    0.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    2.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    1.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -2.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  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
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00884

> <SMILES>
OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)

> <INCHI_KEY>
InChIKey=IIDJRNMFWXDHID-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.907355631641288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
283.001074735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11NO7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-3.323865664200742

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MASS>
283.1123

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4431961069705728

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6802531022191398

> <JCHEM_PKA_STRONGEST_BASIC>
4.912099290314398

> <JCHEM_POLAR_SURFACE_AREA>
148.18

> <JCHEM_REFRACTIVITY>
57.1247

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00884

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Risedronate

> <SYNONYMS>
Acide risédroniqe; Acido risedronico; Acidum risedronicum; Risedronic acid; Risedronsäure

> <BRANDS>
Actonel; Atelvia; Benet

> <SALTS>
Risedronate sodium

$$$$


name: 885
definition_checksum: 0b132da2eb14dedb23f566292778d9be
format: sdf
definition:
885
  Mrv0541 02231215042D          

 17 19  0  0  0  0            999 V2000
    4.3846   -1.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -0.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    1.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -1.3426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   -0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00885

> <SMILES>
CC1=CC=CN2C(=O)C(=CN=C12)C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)

> <INCHI_KEY>
InChIKey=HIANJWSAHKJQTH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.961589766717655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
228.075958908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methyl-3-(2H-1,2,3,4-tetrazol-5-yl)-4H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
1.458706813333333

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MASS>
228.2101

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.795677439179341

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4045948664634236

> <JCHEM_POLAR_SURFACE_AREA>
87.13000000000001

> <JCHEM_REFRACTIVITY>
63.350300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pemirolast

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00885

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pemirolast

> <SYNONYMS>
Pemirolast ; Pemirolast; Pemirolast; Pemirolastum

> <BRANDS>
Alamast; Alegysal

> <SALTS>
Pemirolast Potassium

$$$$


name: 887
definition_checksum: 53e215d76b17c22ce24de95efdef63dc
format: sdf
definition:
887
  Mrv0541 02231215052D          

 25 26  0  0  0  0            999 V2000
    5.5540    2.2771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290    2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790    2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -1.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6973    0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -0.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    3.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -3.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4521    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  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00887

> <SMILES>
CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)

> <INCHI_KEY>
InChIKey=MAEIEVLCKWDQJH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.20946617324192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
364.10929245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.4234616983760477

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
364.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.621964917204291

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.692785240685421

> <JCHEM_PKA_STRONGEST_BASIC>
2.6973731937067633

> <JCHEM_POLAR_SURFACE_AREA>
118.72000000000001

> <JCHEM_REFRACTIVITY>
95.78030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bumetanide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00887

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bumetanide

> <SYNONYMS>
Bumetanida; Bumetanidum

> <BRANDS>
Bumetanide; Bumex; Burinex; Fordiuran; Lunetoron

$$$$


name: 888
definition_checksum: 397dcf04bfe545c0800886e35d4755af
format: sdf
definition:
888
  Mrv0541 02231215052D          

  8  7  0  0  0  0            999 V2000
    5.9370    0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 N   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    0.6188    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
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00888

> <SMILES>
CN(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3

> <INCHI_KEY>
InChIKey=HAWPXGHAZFHHAD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.841124230761807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
155.026854771

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11Cl2N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-chloroethyl)(methyl)amine

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.5191491536666664

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
156.054

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.075351573449495

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
38.6747

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mechlorethamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00888

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mechlorethamine

> <SYNONYMS>
2,2'-dichloro-N-methyldiethylamine; Chlormethine; Mustine; N-methyl-bis(2-chloroethyl)amine; Nitrogen mustard; β,β'-dichlorodiethyl-N-methylamine

> <BRANDS>
Mustargen; Valchlor

> <SALTS>
Mechlorethamine hydrochloride

$$$$


name: 889
definition_checksum: 62060f15d4cf384b71489e077fde56c1
format: sdf
definition:
889
  Mrv0541 02231215052D          

 23 26  0  0  1  0            999 V2000
    3.5650   -0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    3.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -0.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -2.1527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    3.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  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
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00889

> <SMILES>
CN1N=C(C(=O)NC2CC3CCCC(C2)N3C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)

> <INCHI_KEY>
InChIKey=MFWNKCLOYSRHCJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.39211417032121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
312.19501141

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}-1H-indazole-3-carboxamide

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
1.8768568383333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MASS>
312.4094

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.750398416935884

> <JCHEM_PKA_STRONGEST_BASIC>
9.000258953534946

> <JCHEM_POLAR_SURFACE_AREA>
50.160000000000004

> <JCHEM_REFRACTIVITY>
101.82570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-N-{9-methyl-9-azabicyclo[3.3.1]nonan-3-yl}indazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00889

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Granisetron

> <SYNONYMS>
Granisetronum

> <BRANDS>
Granisol; Kytril; Sancuso

> <SALTS>
Granisetron Hydrochloride

$$$$


definition_checksum: 8b1b94bebbe05bddfb95dd462f2a3162
format: sdf
definition:
  Mrv0541 04191212152D          

 20 21  0  0  0  0            999 V2000
   -2.4455   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    0.2652    0.0000 O   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
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 14 10  2  0  0  0  0
 10 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  4  0  0  0
 12 19  1  4  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00890

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+

> <INCHI_KEY>
InChIKey=NFDFQCUYFHCNBW-SCGPFSFSSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.302238966883753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
266.13067982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.831961091333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
266.3343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.701624901640892

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.099340202888508

> <JCHEM_PKA_STRONGEST_BASIC>
-5.963491272451223

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
84.3572

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dienestrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00890

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dienestrol

> <SYNONYMS>
Dienestrol; Diènestrol; Dienestrol; Dienestrolum

> <BRANDS>
Ortho Dienestrol; Sexadien

$$$$


name: 891
definition_checksum: ad8a503ce16bf34883e35975b98bc6c9
format: sdf
definition:
891
  Mrv0541 02231215052D          

 17 18  0  0  0  0            999 V2000
    2.4751    0.5404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.7779    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  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6 11  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 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00891

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)

> <INCHI_KEY>
InChIKey=GECHUMIMRBOMGK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.968242879877224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
249.057197301

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(pyridin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.0087702490000003

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
249.289

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.238491401911986

> <JCHEM_PKA_STRONGEST_BASIC>
2.6339334750348344

> <JCHEM_POLAR_SURFACE_AREA>
85.08

> <JCHEM_REFRACTIVITY>
65.74720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfapyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00891

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfapyridine

> <SYNONYMS>
Sulfapiridina; Sulfapyridin; Sulfapyridine; Sulfapyridinum; Sulphapyridine

$$$$


name: 892
definition_checksum: 36c85ea1ecc606d964bfc534359b5c91
format: sdf
definition:
892
  Mrv0541 02231215052D          

 22 22  0  0  0  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00892

> <SMILES>
CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3

> <INCHI_KEY>
InChIKey=CMHHMUWAYWTMGS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.831467268043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
308.209992772

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H28N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 4-amino-3-butoxybenzoate

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.0462850066666673

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MASS>
308.4158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.758059209886714

> <JCHEM_PKA_STRONGEST_BASIC>
8.961552187278182

> <JCHEM_POLAR_SURFACE_AREA>
64.79

> <JCHEM_REFRACTIVITY>
90.63680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxybuprocaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00892

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxybuprocaine

> <SYNONYMS>
Benoxinate; BNX

> <BRANDS>
Benoxil; Cebesine; Conjuncain; Dorsacaine; Lacrimin; Novesin; Novesine; Prescaina

> <SALTS>
Oxybuprocaine Hydrochloride

$$$$


name: 894
definition_checksum: 97495db536c6038060ac2c056aac3c56
format: sdf
definition:
894
  Mrv0541 02231215052D          

 25 28  0  0  1  0            999 V2000
    2.3513   -2.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -3.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    3.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   -0.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3640    0.1476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0499   -1.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3640   -1.4365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3513    0.9725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6781   -0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -0.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    0.4601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -0.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  6  0  0  0
  8 13  1  0  0  0  0
  8 16  1  6  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00894

> <SMILES>
[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=BPEWUONYVDABNZ-DZBHQSCQSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.41601277158899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
300.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,7S,10S,11R)-7,11-dimethyl-6-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-12,15-diene-5,14-dione

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.2313274366666658

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
300.3921

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.836204178017976

> <JCHEM_PKA_STRONGEST_BASIC>
-4.998336720346294

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
85.79099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
testolactone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00894

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Testolactone

> <SYNONYMS>
Testolactona; Testolactonum; Testolattone

> <BRANDS>
Fludestrin; Teslac

$$$$


definition_checksum: 2719e5c5e0d3b97a0b9c6bfb4181a65a
format: sdf
definition:
  Mrv0541 04191212152D          

 46 46  0  0  0  0            999 V2000
    7.7994   -6.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994   -5.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   -6.4629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0849   -7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704   -6.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0145   -6.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454   -6.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704   -7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704   -8.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -8.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -9.7629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704  -10.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704  -11.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848   -9.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848   -8.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993  -10.1754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7993   -8.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993   -7.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138   -8.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2282   -8.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9426   -7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2282   -7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9426   -8.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -8.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828   -9.9171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028  -11.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885  -11.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0706  -10.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993   -9.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468  -12.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6544  -12.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2974  -12.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850  -10.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850  -10.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2179   -7.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2179   -6.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5034   -7.6234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5034   -8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889   -7.2109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4330   -7.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9639   -7.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889   -8.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889   -9.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0744  -10.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0744  -10.9234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 20  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 25  2  0  0  0  0
 26 16  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 29  1  0  0  0  0
 16 30  1  6  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 41 36  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  STY  2   1 COP   2 COP
M  SST  1   1 RAN
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   8   9  10  11  12  13  14  15  16  17
M  SAL   1 15  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
M  SAL   1  3  33  34  35
M  SDI   1  4    6.0307   -6.4629    6.0307   -5.6379
M  SDI   1  4    8.3098   -5.6502    8.2897   -6.4750
M  SBL   1  2   5   6
M  SMT   1 ran
M  SST  1   2 RAN
M  SCN  1   2 HT 
M  SAL   2  9  36  37  38  39  40  43  44  45  46
M  SDI   2  4   12.4492   -7.6234   12.4492   -6.7984
M  SDI   2  4   14.7283   -6.8108   14.7082   -7.6355
M  SBL   2  2  41  42
M  SMT   2 ran
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00895

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N4O6S.C6H14N2O2/c1-22(2)17(21(31)32)26-19(33-22)16(25-15(27)12-13-8-4-3-5-9-13)18(28)24-11-7-6-10-14(23)20(29)30;7-4-2-1-3-5(8)6(9)10/h3-5,8-9,14,16-17,19,26H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32);5H,1-4,7-8H2,(H,9,10)/t14-,16?,17+,19-;5-/m11/s1

> <INCHI_KEY>
InChIKey=IMPVZRLKKKXMKQ-SGDOCVTFSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
50.053568270319865

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
626.309783168

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H46N6O8S

> <JCHEM_LOGP>
-3.7821549066922593

> <JCHEM_MASS>
626.765

> <JCHEM_PKA>
3.009231765833023

> <JCHEM_POLAR_SURFACE_AREA>
170.85

> <JCHEM_REFRACTIVITY>
122.21520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <DRUGBANK_ID>
DB00895

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Benzylpenicilloyl Polylysine

> <SYNONYMS>
benzylpenicilloyl G polylysine

> <BRANDS>
Pre-pen

$$$$


name: 896
definition_checksum: 424b518446096a31b5b6cbbee7532976
format: sdf
definition:
896
  Mrv0541 02231215052D          

 27 30  0  0  1  0            999 V2000
    3.9559    0.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.2582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849   -0.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.1543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.2582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.9850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  2 17  2  0  0  0  0
  3 26  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  6  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  6  0  0  0
 11 12  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  1  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00896

> <SMILES>
CCC(=O)[C@@]1(C)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17?,18?,19+,21?,22+,23+,24-/m1/s1

> <INCHI_KEY>
InChIKey=QTTRZHGPGKRAFB-PAIWTFDUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.028897716374274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
370.250794954

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H34O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,13R,14S,15S,17S)-17-hydroxy-2,13,14,15-tetramethyl-14-propanoyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.381232338666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
370.525

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.85963298156634

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.76198652282969

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20923848180833093

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
109.06759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,13R,14S,15S,17S)-17-hydroxy-2,13,14,15-tetramethyl-14-propanoyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00896

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rimexolone

> <BRANDS>
Vexol

$$$$


name: 897
definition_checksum: bd26ef15666d4ea8944552e8ea512f1a
format: sdf
definition:
897
  Mrv0541 02231215052D          

 23 26  0  0  0  0            999 V2000
    1.6500   -0.2321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.8438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -1.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -2.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    1.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 19 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00897

> <SMILES>
CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3

> <INCHI_KEY>
InChIKey=JOFWLTCLBGQGBO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.18780241753372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
342.043901818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12Cl2N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-9-(2-chlorophenyl)-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.8921

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
343.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.078355810244943

> <JCHEM_PKA_STRONGEST_BASIC>
4.322260521653215

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
103.68380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triazolam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00897

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Triazolam

> <SYNONYMS>
Triazolam; Triazolam; Triazolam; Triazolamum

> <BRANDS>
Apo-Triazo; Arring; Asasion; Ascomarna; Halcion; Songar

$$$$


definition_checksum: d670345c1f6fa9e9bce74a6afc14e362
format: sdf
definition:
  Mrv0541 02231215052D          

  3  2  0  0  0  0            999 V2000
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2063    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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00898

> <SMILES>
CCO

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

> <INCHI_KEY>
InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.303762677439431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
46.041864814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanol

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.1617691140000001

> <ALOGPS_LOGS>
1.10

> <JCHEM_MASS>
46.0684

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.47061524791562

> <JCHEM_PKA_STRONGEST_BASIC>
-2.155552890561707

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
13.0099

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl alcohol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00898

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethanol

> <SYNONYMS>
Alcohol; Alcohol etílico; Alcool éthylique; Alkohol; Ethyl Alcohol; Hydroxyethane; Methylcarbinol

> <BRANDS>
Dehydrated ethanol

$$$$


name: 899
definition_checksum: e5ab50bffc5f79c4f51a34ebcf89063f
format: sdf
definition:
899
  Mrv0541 02231215052D          

 27 28  0  0  0  0            999 V2000
    2.2820    1.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    2.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -3.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -3.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -0.6099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    1.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -1.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    2.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -2.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    3.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    2.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5769    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -3.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00899

> <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3

> <INCHI_KEY>
InChIKey=ZTVQQQVZCWLTDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.82270201202426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
376.199822016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-(3-methoxy-3-oxopropyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.5152788399999992

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
376.4467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.508324300961132

> <JCHEM_POLAR_SURFACE_AREA>
76.15

> <JCHEM_REFRACTIVITY>
100.56150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
remifentanil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00899

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Remifentanil

> <BRANDS>
Ultiva

$$$$


name: 900
definition_checksum: 157269fc4346784568e5365132fe9bf4
format: sdf
definition:
900
  Mrv0541 02231215052D          

 17 19  0  0  1  0            999 V2000
    3.6321    0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    2.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.8446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   -0.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9009    0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    1.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8646    2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
  8  4  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  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  6  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00900

> <SMILES>
OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1

> <INCHI_KEY>
InChIKey=BXZVVICBKDXVGW-NKWVEPMBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.897494329326598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
236.09094027

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-0.35163640833333387

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MASS>
236.2273

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.672761682427211

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.9434804699499475

> <JCHEM_PKA_STRONGEST_BASIC>
2.754142082753731

> <JCHEM_POLAR_SURFACE_AREA>
88.74

> <JCHEM_REFRACTIVITY>
58.593799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
didanosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00900

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Didanosine

> <SYNONYMS>
Dideoxyinosine

> <BRANDS>
Videx; Videx EC

$$$$


name: 902
definition_checksum: 7ddb79e86b3474f0a910ed82357a85a2
format: sdf
definition:
902
  Mrv0541 02231215052D          

 21 24  0  0  1  0            999 V2000
    3.6960   -1.8487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356    1.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960   -0.2644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396    1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    0.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -1.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 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>
DB00902

> <SMILES>
CN1CCC(CN2C3=CC=CC=C3SC3=CC=CC=C23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3

> <INCHI_KEY>
InChIKey=HTMIBDQKFHUPSX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.37077405207684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
296.13471934

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[(1-methylpyrrolidin-3-yl)methyl]-10H-phenothiazine

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
3.936746242333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
296.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.80823505727767

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
91.63630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methdilazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00902

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methdilazine

> <SYNONYMS>
Methdilazinum; Metodilazina

> <BRANDS>
Dilosyn; Tacaryl

> <SALTS>
Methdilazine Hydrochloride

$$$$


name: 903
definition_checksum: 2097402266a1774a16a74ae908d7bd7d
format: sdf
definition:
903
  Mrv0541 02231215052D          

 19 19  0  0  0  0            999 V2000
    1.6500    1.0808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9058    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
    2.3645    0.6683    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
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00903

> <SMILES>
CCC(=C)C(=O)C1=C(Cl)C(Cl)=C(OCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)

> <INCHI_KEY>
InChIKey=AVOLMBLBETYQHX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.569602930770436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
302.011264286

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12Cl2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.655706891333333

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
303.138

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7969337828715655

> <JCHEM_PKA_STRONGEST_BASIC>
-4.96222290828044

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
72.224

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethacrynic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00903

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethacrynic acid

> <SYNONYMS>
Etacrinic acid; Etacrynic acid; Ethacrynate; Methylenebutyrylphenoxyacetic acid

> <BRANDS>
Crinuryl; Edecril; Edecrin; Hydromedin; Reomax; Taladren

$$$$


name: 904
definition_checksum: bf8e55ac188dfd837ac7c91f47ee59db
format: sdf
definition:
904
  Mrv0541 02231215052D          

 22 25  0  0  1  0            999 V2000
    4.2713   -1.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    1.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -0.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9103   -0.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228   -1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7487   -0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00904

> <SMILES>
CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3

> <INCHI_KEY>
InChIKey=FELGMEQIXOGIFQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.16037978817779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
293.152812245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.3499651703333324

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
293.363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.385697836647786

> <JCHEM_PKA_STRONGEST_BASIC>
7.344313880827463

> <JCHEM_POLAR_SURFACE_AREA>
39.82

> <JCHEM_REFRACTIVITY>
86.77950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ondansetron

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00904

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ondansetron

> <BRANDS>
Zofran; Zofran ODT; Zophren; Zuplenz

> <SALTS>
Ondansetron hydrochloride dihydrate

$$$$


name: 905
definition_checksum: f26be590657f2ded55838aa8465fbdf5
format: sdf
definition:
905
  Mrv0541 02231215052D          

 30 31  0  0  1  0            999 V2000
    8.8251    2.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5216   -0.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -0.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    4.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    3.6858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6826    1.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5964    0.6149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4896    1.6070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3501    0.2794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9021    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   -1.0352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6279    3.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   -1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    3.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    3.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   -3.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -3.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   -4.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -4.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  1  0  0  0
 15  3  1  6  0  0  0
  4 25  2  0  0  0  0
  5 25  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  1  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00905

> <SMILES>
CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=AQOKCDNYWBIDND-FTOWTWDKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.98886311386664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
415.272258677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H37NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl]-N-ethylhept-5-enamide

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.629262466666666

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
415.5656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.850948591893623

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.347020393912285

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23276572028405906

> <JCHEM_POLAR_SURFACE_AREA>
89.78999999999999

> <JCHEM_REFRACTIVITY>
122.8312

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bimatoprost

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00905

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bimatoprost

$$$$


name: 906
definition_checksum: 10e8b4c057c080bd3ecf0429a8b97a0f
format: sdf
definition:
906
  Mrv0541 02231215052D          

 25 27  0  0  1  0            999 V2000
    6.0232   -0.3227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -2.8656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.1569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791    1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550   -2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -3.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704   -2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302   -0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -3.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00906

> <SMILES>
CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1

> <INCHI_KEY>
InChIKey=PBJUNZJWGZTSKL-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.69658064063397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
375.132670429

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25NO2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
2.6014484715409854

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
375.548

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.143309589728766

> <JCHEM_PKA_STRONGEST_BASIC>
9.256939516244088

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
115.31710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiagabine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00906

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tiagabine

> <SYNONYMS>
Tiagabina; Tiagabinum

$$$$


definition_checksum: 67658fa7c27dc2499a1a42c8cb8a942c
format: sdf
definition:
  Mrv0541 04191212152D          

 24 26  0  0  0  0            999 V2000
   -0.6312    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    0.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    1.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9620    1.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6765    2.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    1.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    4.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    0.7885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9425    0.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    0.7885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5050    0.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  3  6  1  0  0  0  0
  7 21  1  0  0  0  0
 21  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2 23  1  0  0  0  0
 23  3  1  0  0  0  0
 21  4  1  1  0  0  0
 23  4  1  1  0  0  0
  4  5  1  0  0  0  0
  6 12  1  1  0  0  0
  7  9  1  1  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 19 15  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 20 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  1  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00907

> <SMILES>
[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1

> <INCHI_KEY>
InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.36274815445442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.2821080089999994

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
303.3529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.845774190899235

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
81.16040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cocaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00907

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Cocaine

> <SYNONYMS>
Benzoylmethylecgonine; Cocain; Kokain; Neurocaine

$$$$


name: 908
definition_checksum: b08279ca96eb8a1ed7c250c02db79e16
format: sdf
definition:
908
  Mrv0541 02231215052D          

 26 29  0  0  1  0            999 V2000
    6.8986    0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0964    1.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -1.6060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    2.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -1.3925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4696    0.0158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6727    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -2.2175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3523   -2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -2.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    0.4283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2334   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4696    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986    2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4696    2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360    2.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3836    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3836    2.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8125    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216   -1.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184   -0.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  1  6  0  0  0
  9 11  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
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 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>
DB00908

> <SMILES>
[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2/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/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1

> <INCHI_KEY>
InChIKey=LOUPRKONTZGTKE-LHHVKLHASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82062136932111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
324.183778022

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.513463950666668

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
324.4168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892048067691277

> <JCHEM_PKA_STRONGEST_BASIC>
9.045547511829293

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
94.6936

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00908

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Quinidine

> <SYNONYMS>
(+)-quinidine; Chinidin; CIN-QUIN; Conquinine; Pitayine; β-quinine

> <BRANDS>
Cardioquin; Kinidin; Quin-Release; Quinaglute; Quinalan; Quinicardine; Quinidex

> <SALTS>
Quinidine Sulfate

$$$$


name: 909
definition_checksum: 32aa9978f206ac7ecd891b3235e078b5
format: sdf
definition:
909
  Mrv0541 02231215052D          

 14 15  0  0  0  0            999 V2000
    4.9232    0.8180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    1.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    0.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    0.9881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2128    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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  5  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00909

> <SMILES>
NS(=O)(=O)CC1=NOC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)

> <INCHI_KEY>
InChIKey=UBQNRHZMVUUOMG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.479884394972984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
212.025562822

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-benzoxazol-3-ylmethanesulfonamide

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.1106864246666666

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
212.226

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.835940037486687

> <JCHEM_PKA_STRONGEST_BASIC>
-1.761405576584465

> <JCHEM_POLAR_SURFACE_AREA>
86.19

> <JCHEM_REFRACTIVITY>
50.2984

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zonisamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00909

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Zonisamide

> <SYNONYMS>
Zonisamida; Zonisamidum

$$$$


name: 910
definition_checksum: 0ef7c27c72113b0bd02ff6f89de9d546
format: sdf
definition:
910
  Mrv0541 02231215062D          

 33 35  0  0  1  0            999 V2000
    7.9284    4.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2886    1.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -0.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7701    0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.8494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    2.9739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -2.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    2.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.7238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -3.7238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0791   -4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406    1.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -0.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
 26  2  1  1  0  0  0
 27  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  6  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 33  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00910

> <SMILES>
[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1

> <INCHI_KEY>
InChIKey=BPKAHTKRCLCHEA-UBFJEZKGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.105107330065294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
416.329045274

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H44O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}cyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
4.258511421

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
416.6365

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.514647010033443

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.81164256580498

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0302987747658645

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
127.9486

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paricalcitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00910

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Paricalcitol

> <BRANDS>
Zemplar

$$$$


name: 911
definition_checksum: 2e9cf04d0e89a9fd718939ac75d5e349
format: sdf
definition:
911
  Mrv0541 02231215062D          

 16 16  0  0  0  0            999 V2000
    2.4751   -1.0473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    1.7973    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8132    0.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417    1.2452    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    1.2452    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  9  1  0  0  0  0
  1 11  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00911

> <SMILES>
CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3

> <INCHI_KEY>
InChIKey=HJLSLZFTEKNLFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.273092348842823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
247.062676609

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13N3O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(ethanesulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.5805185093333334

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
247.272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.095304298826952

> <JCHEM_POLAR_SURFACE_AREA>
97.78

> <JCHEM_REFRACTIVITY>
57.6612

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tinidazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00911

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tinidazole

> <BRANDS>
Tindazole

$$$$


name: 912
definition_checksum: 969221660744d5994c7de4de87b3f549
format: sdf
definition:
912
  Mrv0541 02231215062D          

 33 35  0  0  1  0            999 V2000
    5.9370   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.6995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3659   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0495    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    1.1880    0.0000 C   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    2.0130    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
    4.5080    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 28  1  0  0  0  0
  2 32  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
 12  6  1  6  0  0  0
  6 23  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 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00912

> <SMILES>
CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1

> <INCHI_KEY>
InChIKey=FAEKWTJYAYMJKF-QHCPKHFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.48599953789469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
452.26750765

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H36N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxy-4-({[(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl]carbamoyl}methyl)benzoic acid

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
3.946804454827218

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MASS>
452.5857

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.519066522631515

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6754997808978898

> <JCHEM_PKA_STRONGEST_BASIC>
4.8184755016238165

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
131.8281

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
repaglinide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00912

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Repaglinide

> <SYNONYMS>
Repaglinida; Repaglinidum

> <BRANDS>
GlucoNorm; Prandin

$$$$


name: 913
definition_checksum: dbdf9bdd5e6534ea90f4db101349ed96
format: sdf
definition:
913
  Mrv0541 02231215062D          

 26 28  0  0  0  0            999 V2000
    2.8876    2.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    3.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -3.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    3.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    2.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    4.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    3.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    3.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00913

> <SMILES>
CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1

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

> <INCHI_KEY>
InChIKey=LKYQLAWMNBFNJT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.9821993709223

> <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>
ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.6400087643333334

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
352.4699

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.877914258147797

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
106.55170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anileridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00913

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Anileridine

> <SYNONYMS>
Anileridina; Anileridinum; ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate; N-β-(p-aminophenyl)ethylnormeperidine

> <BRANDS>
Apodol; Leritine

$$$$


definition_checksum: 68597625c340e3e6ece497bb99cd8eaa
format: sdf
definition:
  Mrv0541 02231215062D          

 15 15  0  0  0  0            999 V2000
    1.5223    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    0.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    0.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732    0.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -0.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00914

> <SMILES>
NC(=N)NC(=N)NCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)

> <INCHI_KEY>
InChIKey=ICFJFFQQTFMIBG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.143145874480144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
205.132745505

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-carbamimidamido-N-(2-phenylethyl)methanimidamide

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
0.8327289916666667

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
205.2596

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.973029263601745

> <JCHEM_POLAR_SURFACE_AREA>
97.78

> <JCHEM_REFRACTIVITY>
80.7156

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenformin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00914

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Phenformin

> <SYNONYMS>
Fenformin; Fenformina; Phenformine; Phenforminum; β-Phenethybiguanide

> <BRANDS>
DBI

> <SALTS>
Phenformin Hydrochloride

$$$$


name: 915
definition_checksum: 5a68fee34bbe0e5079a5420dd15ec06e
format: sdf
definition:
915
  Mrv0541 02231215062D          

 11 13  0  0  0  0            999 V2000
    3.1364    1.3022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503    0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00915

> <SMILES>
NC12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2

> <INCHI_KEY>
InChIKey=DKNWSYNQZKUICI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.917499069606556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
151.136099549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
adamantan-1-amine

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.4659475483333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
151.2487

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.711877522320835

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
45.535599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amantadine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00915

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amantadine

> <SYNONYMS>
1-adamantanamine; 1-adamantylamine; 1-aminoadamantane; Amantidine; Aminoadamantane

> <BRANDS>
Endantadine; PK-Merz; Symmetrel

> <SALTS>
Amantadine hydrochloride; Amantadine sulfate

$$$$


name: 916
definition_checksum: ecbe38a5196f9f6223ca2d2899fccf0d
format: sdf
definition:
916
  Mrv0541 02231215062D          

 12 12  0  0  0  0            999 V2000
    2.3876   -1.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    1.3064    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7258   -0.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    1.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    0.7543    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1022   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  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  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00916

> <SMILES>
CC1=NC=C(N1CCO)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3

> <INCHI_KEY>
InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.815703894499059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
171.064391169

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9N3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.45931022466666654

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MASS>
171.154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.43629692615242

> <JCHEM_PKA_STRONGEST_BASIC>
3.087148088548432

> <JCHEM_POLAR_SURFACE_AREA>
83.87

> <JCHEM_REFRACTIVITY>
41.2205

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metronidazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00916

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metronidazole

> <SYNONYMS>
1-(2-hydroxy-1-ethyl)-2-methyl-5-nitroimidazole; 1-(2-hydroxyethyl)-2-methyl-5-nitroimidazole; 1-(β-ethylol)-2-methyl-5-nitro-3-azapyrrole; 1-(β-hydroxyethyl)-2-methyl-5-nitroimidazole; 1-(β-oxyethyl)-2-methyl-5-nitroimidazole; 2-methyl-1-(2-hydroxyethyl)-5-nitroimidazole; 2-methyl-3-(2-hydroxyethyl)-4-nitroimidazole; 2-methyl-5-nitroimidazole-1-ethanol

> <BRANDS>
Anabact; Arilin; Clont; Deflamon; Efloran; Elyzol; Entizol; Flagyl; Fossyol; Klion; Klont; MetroCream; Metrogel; Metrogel-Vaginal; MetroLotion; Metrolyl; Metrotop; Nalox; Nidagel; Noritate; Novonidazol; Orvagil; Protostat; Rosadan; Takimetol; Trichazole; Trichex; Trichopol; Tricowas B; Trikacide; Trikozol; Vagilen; Vagimid; Vandazole; Vertisal; Zadstat

> <SALTS>
Metronidazole hydrochloride

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