# compounds

definition_checksum: 6eef1d310da85abf0615905135ea86de
format: sdf
definition:
  Mrv0541 02231218082D          

 10  8  0  0  0  0            999 V2000
    1.7795    3.8451    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    5.9077    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    0.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    1.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    1.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05381

> <SMILES>
Cl.Cl.NCCC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H

> <INCHI_KEY>
InChIKey=PPZMYIBUHIPZOS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.984352615547957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
183.033002781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11Cl2N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1H-imidazol-5-yl)ethan-1-amine dihydrochloride

> <JCHEM_LOGP>
-1.0394949083333334

> <JCHEM_MASS>
184.067

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.50167343101393

> <JCHEM_PKA_STRONGEST_BASIC>
9.789627652842823

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
32.2291

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(3H-imidazol-4-yl)ethanamine dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05381

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
histamine dihydrochloride

$$$$


definition_checksum: 133836f5be8810939183896e63b756f7
format: sdf
definition:
  Mrv0541 02231218082D          

  2  1  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05382

> <SMILES>
II

> <INCHI_IDENTIFIER>
InChI=1S/I2/c1-2

> <INCHI_KEY>
InChIKey=PNDPGZBMCMUPRI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.176346482806093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
253.80893684

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
I2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diiodane

> <JCHEM_LOGP>
1.358210709333333

> <JCHEM_MASS>
253.80894

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
26.6816

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
iodine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05382

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
molecular iodine

$$$$


definition_checksum: c7af70287f84cab58e43899cc7f27eb6
format: sdf
definition:
  Mrv0541 02231218082D          

  6  4  0  0  0  0            999 V2000
    1.3084    3.6547    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.5864    1.0807    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8719    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05383

> <SMILES>
[Cl-].NC(N)=N[NH3+]

> <INCHI_IDENTIFIER>
InChI=1S/CH6N4.ClH/c2-1(3)5-4;/h4H2,(H4,2,3,5);1H

> <INCHI_KEY>
InChIKey=UBDZFAGVPPMTIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.321758230534364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
110.035923951

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH7ClN4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-azaniumylguanidine chloride

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-1.5333147079999998

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MASS>
110.546

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.766419880411812

> <JCHEM_POLAR_SURFACE_AREA>
92.03999999999999

> <JCHEM_REFRACTIVITY>
30.158800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminioguanidine chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05383

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
pimagedine HCl

$$$$


definition_checksum: 26ad9dabfbc5b31c0ea9bf6ddabd987c
format: sdf
definition:
  Mrv0541 02231218082D          

  5  4  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -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  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
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05384

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

> <INCHI_KEY>
InChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.377670052918472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
72.021129372

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-enoic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.5329472926666666

> <ALOGPS_LOGS>
0.23

> <JCHEM_MASS>
72.0627

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.715808200933474

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.2914

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acrylic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05384

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
polyacrylic acid

$$$$


definition_checksum: 59c0654834788aceefcbed9b692051ec
format: sdf
definition:
  Mrv0541 02231218082D          

 35 33  0  0  0  0            999 V2000
   11.1603    1.5700    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4458    0.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    4.7099    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0168    1.1575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4995    5.1225    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3023    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4293    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4458    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2154    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9298    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6444    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    4.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    5.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3588    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0733    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  4   1  -1   3  -1   4   1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05398

> <SMILES>
CCCCCCCCCCCC[N+](C)(C)[O-].CCCCCCCCCCCC[N+](C)(C)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H33NO2.C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-15H2,1-3H3;4-14H2,1-3H3

> <INCHI_KEY>
InChIKey=KMCBHFNNVRCAAH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.92139324366647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
500.491693924

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H64N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethyldodecanamine oxide 2-(dodecyldimethylazaniumyl)acetate

> <JCHEM_LOGP>
0.3862644921949223

> <JCHEM_MASS>
500.8408

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6192500845542255

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
103.505

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lauryldimethylamine oxide 2-(dodecyldimethylaminio)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05398

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
C31G

$$$$


definition_checksum: bd7e96d048a373aa4226a51149c97e42
format: sdf
definition:
  Mrv0541 02231218092D          

 42 43  0  0  0  0            999 V2000
    5.2224   -1.4673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -4.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -5.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -5.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -2.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 30  1  0  0  0  0
  2 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 39  1  0  0  0  0
  4 17  1  0  0  0  0
  5 39  2  0  0  0  0
  6 42  1  0  0  0  0
  7 42  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 37  1  0  0  0  0
 30 38  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05399

> <SMILES>
CC(C)(C)C1=CC(SC(C)(C)SC2=CC(=C(OC(=O)CCC(O)=O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)

> <INCHI_KEY>
InChIKey=RKSMVPNZHBRNNS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
71.40281207392181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
616.325616154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H52O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenoxy]-4-oxobutanoic acid

> <ALOGPS_LOGP>
8.18

> <JCHEM_LOGP>
10.305213213333333

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MASS>
616.914

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.591940591814476

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3315483329403595

> <JCHEM_PKA_STRONGEST_BASIC>
-5.084481276417297

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
179.30380000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinobucol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05399

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AGI-1067

$$$$


definition_checksum: df806254f5b7874ddaaa1d13c5b9bcda
format: sdf
definition:
  Mrv0541 02231218092D          

 44 51  0  0  1  0            999 V2000
    6.6867   -3.9195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    3.7817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    2.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1988   -0.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0036   -1.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -0.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5972   -1.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555   -0.4162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    0.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -1.4232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439    0.6722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0036    0.0676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7502    1.4418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2099    0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   -1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983   -1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271    1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571   -1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249   -1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020   -0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    2.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5487   -2.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    2.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9603   -3.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    2.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3940   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662   -4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    4.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927   -5.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    5.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    2.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  1 40  1  0  0  0  0
  2 38  1  0  0  0  0
  2 41  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6 29  2  0  0  0  0
  7 39  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 27  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  6  0  0  0
 12 14  1  0  0  0  0
 12 26  1  6  0  0  0
 13 14  1  0  0  0  0
 13 44  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 22  2  0  0  0  0
 19 28  1  0  0  0  0
 21 24  2  0  0  0  0
 21 31  1  0  0  0  0
 22 30  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 32  1  0  0  0  0
 25 29  1  0  0  0  0
 28 34  2  0  0  0  0
 30 33  2  0  0  0  0
 31 36  2  0  0  0  0
 32 35  2  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05403

> <SMILES>
[H][C@@]12C[C@H](C(=O)OOC)[C@](C)(O1)N1C3=C(C=C(CSCC)C=C3)C3=C4CNC(=O)C4=C4C5=C(C=CC(CSCC)=C5)N2C4=C13

> <INCHI_IDENTIFIER>
InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-23-19(11-17)27-28-21(14-34-31(28)37)26-20-12-18(16-43-6-2)8-10-24(20)36-30(26)29(27)35(23)25-13-22(32(38)41-39-4)33(36,3)40-25/h7-12,22,25H,5-6,13-16H2,1-4H3,(H,34,37)/t22-,25+,33+/m1/s1

> <INCHI_KEY>
InChIKey=WMBUVOLZSWTKMP-KQFGJPIXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.35223959355704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
615.186162561

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H33N3O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (15S,16S,18S)-10,23-bis[(ethylsulfanyl)methyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8,10,12,20,22,24-nonaene-16-carboperoxoate

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
6.263602387666667

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
615.762

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.426950685851345

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.906368151041239

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5508398864324464

> <JCHEM_POLAR_SURFACE_AREA>
83.72

> <JCHEM_REFRACTIVITY>
171.22419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (15S,16S,18S)-10,23-bis[(ethylsulfanyl)methyl]-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8,10,12,20,22,24-nonaene-16-carboperoxoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05403

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CEP-1347

$$$$


definition_checksum: 6ee6d6bcef1c6bbc6a88d2980e71576f
format: sdf
definition:
  Mrv0541 02231218092D          

 20 20  0  0  0  0            999 V2000
    4.5080   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.3313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    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
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    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
    5.2224    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.3313    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  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05409

> <SMILES>
CC(=O)NC1=CC=C(OC(=O)CCCO[N+]([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O6/c1-9(15)13-10-4-6-11(7-5-10)20-12(16)3-2-8-19-14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15)

> <INCHI_KEY>
InChIKey=XTMOQAKCOFLCRZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.240423214478348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
282.08518619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamidophenyl 4-(nitrooxy)butanoate

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.451594608

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
282.2494

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.676161264311759

> <JCHEM_PKA_STRONGEST_BASIC>
-4.363414027300876

> <JCHEM_POLAR_SURFACE_AREA>
110.45000000000002

> <JCHEM_REFRACTIVITY>
69.90400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-acetamidophenyl 4-(nitrooxy)butanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05409

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NCX 701

$$$$


definition_checksum: ae0a0e008c979d0a89dd2d6300068070
format: sdf
definition:
  Mrv0541 02231218092D          

359370  0  0  1  0            999 V2000
   13.8523   21.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4786   22.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05413

> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C235H341N57O67/c1-20-120(13)194(290-218(342)155(69-83-184(246)303)258-198(322)122(15)254-201(325)149(63-77-178(240)297)263-211(335)157(71-85-187(307)308)270-221(345)166(97-117(7)8)280-222(346)164(95-115(3)4)277-199(323)124(17)256-235(359)196(125(18)294)292-234(358)195(121(14)21-2)291-217(341)148(58-38-42-94-239)261-205(329)150(64-78-179(241)298)265-212(336)158(72-86-188(309)310)272-227(351)172(104-131-111-251-142-52-32-27-47-137(131)142)284-215(339)159(73-87-189(311)312)267-208(332)153(67-81-182(244)301)269-226(350)170(257-126(19)295)102-129-109-249-140-50-30-25-45-135(129)140)233(357)275-154(68-82-183(245)302)209(333)264-151(65-79-180(242)299)207(331)266-156(70-84-186(305)306)210(334)260-146(56-36-40-92-237)204(328)287-175(107-185(247)304)230(354)274-161(75-89-191(315)316)214(338)282-169(101-128-59-61-134(296)62-60-128)225(349)271-160(74-88-190(313)314)213(337)279-165(96-116(5)6)220(344)268-152(66-80-181(243)300)206(330)259-145(55-35-39-91-236)202(326)278-167(98-118(9)10)224(348)288-176(108-193(319)320)231(355)262-147(57-37-41-93-238)203(327)283-171(103-130-110-250-141-51-31-26-46-136(130)141)219(343)255-123(16)200(324)289-177(114-293)232(356)281-168(99-119(11)12)223(347)286-173(105-132-112-252-143-53-33-28-48-138(132)143)228(352)273-162(76-90-192(317)318)216(340)285-174(106-133-113-253-144-54-34-29-49-139(133)144)229(353)276-163(197(248)321)100-127-43-23-22-24-44-127/h22-34,43-54,59-62,109-113,115-125,145-177,194-196,249-253,293-294,296H,20-21,35-42,55-58,63-108,114,236-239H2,1-19H3,(H2,240,297)(H2,241,298)(H2,242,299)(H2,243,300)(H2,244,301)(H2,245,302)(H2,246,303)(H2,247,304)(H2,248,321)(H,254,325)(H,255,343)(H,256,359)(H,257,295)(H,258,322)(H,259,330)(H,260,334)(H,261,329)(H,262,355)(H,263,335)(H,264,333)(H,265,336)(H,266,331)(H,267,332)(H,268,344)(H,269,350)(H,270,345)(H,271,349)(H,272,351)(H,273,352)(H,274,354)(H,275,357)(H,276,353)(H,277,323)(H,278,326)(H,279,337)(H,280,346)(H,281,356)(H,282,338)(H,283,327)(H,284,339)(H,285,340)(H,286,347)(H,287,328)(H,288,348)(H,289,324)(H,290,342)(H,291,341)(H,292,358)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,317,318)(H,319,320)/t120-,121-,122-,123-,124-,125+,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,194-,195-,196-/m0/s1

> <INCHI_KEY>
InChIKey=ZFEAMMNVDPDEGE-LGRGJMMZSA-N

> <JCHEM_ACCEPTOR_COUNT>
71

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
68

> <JCHEM_EXACT_MASS>
5033.502833871

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
-16.123443714000015

> <JCHEM_MASS>
5036.5637

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.061937852663547

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6991555720963643

> <JCHEM_POLAR_SURFACE_AREA>
2064.8299999999995

> <JCHEM_REFRACTIVITY>
1268.8411000000026

> <JCHEM_ROTATABLE_BOND_COUNT>
170

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05413

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
T-1249

$$$$


definition_checksum: 94976156736071f0319e0c6c065e6160
format: sdf
definition:
  Mrv0541 02231218112D          

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 21 26  2  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  0  0  0  0
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 26 27  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05414

> <SMILES>
CC1=C(N(CC2=CC=C(OCCN3CCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3

> <INCHI_KEY>
InChIKey=JICOGKJOQXTAIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.180927138643064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
456.2412929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H32N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-3-methyl-1-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1H-indol-5-ol

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
5.817052892762747

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MASS>
456.576

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.173211873217303

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.511108482815752

> <JCHEM_PKA_STRONGEST_BASIC>
8.77357864376236

> <JCHEM_POLAR_SURFACE_AREA>
57.86

> <JCHEM_REFRACTIVITY>
137.29479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipendoxifene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05414

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ERA-923

$$$$


definition_checksum: 0f1b13f1f02b740aa1be52989f457de2
format: sdf
definition:
  Mrv0541 02231218112D          

 30 32  0  0  0  0            999 V2000
    5.6101   -1.0072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596    0.3587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -5.6172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1025   -4.7922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -4.7922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    3.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    5.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449   -1.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    2.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -3.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -3.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631   -3.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2775   -4.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    3.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    4.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
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  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 18  2  0  0  0  0
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 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
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 16 20  2  0  0  0  0
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 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 23 26  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05416

> <SMILES>
CC1=C(CSC2=CC(C)=C(OCC(O)=O)C=C2)SC(=N1)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)

> <INCHI_KEY>
InChIKey=YDBLKRPLXZNVNB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.38743231948541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
453.068019442

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H18F3NO3S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.697541455291922

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MASS>
453.498

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.505515725577524

> <JCHEM_PKA_STRONGEST_BASIC>
2.1439795370300034

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
121.88100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05416

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GW 501516

$$$$


definition_checksum: 34853f93e2100c9dbb1d906ab2180120
format: sdf
definition:
  Mrv0541 02231218112D          

 34 37  0  0  0  0            999 V2000
    8.7797   -4.3538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2181   -3.5454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -1.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    0.6698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365   -0.6135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5180   -2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
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 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 27 32  1  0  0  0  0
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 29 31  2  0  0  0  0
 30 33  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05424

> <SMILES>
FC1=C(Cl)C=C(NC2=NC=NC3=CC(OCCCN4CCOCC4)=C(NC(=O)C=C)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)

> <INCHI_KEY>
InChIKey=OMZCMEYTWSXEPZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.36363708123799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
485.162995603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H25ClFN5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.902628374666667

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
485.938

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.115008026555433

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.538746987896001

> <JCHEM_PKA_STRONGEST_BASIC>
6.868894857342122

> <JCHEM_POLAR_SURFACE_AREA>
88.61

> <JCHEM_REFRACTIVITY>
130.5543

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
canertinibumcanertinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05424

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CI-1033

$$$$


definition_checksum: 078954e5408578ac78098e4e4f5f1467
format: sdf
definition:
  Mrv0541 02231218112D          

 48 49  0  0  1  0            999 V2000
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    5.9370   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    7.2189    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
    3.7935   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 24  2  0  0  0  0
  3 28  2  0  0  0  0
  4 35  1  0  0  0  0
  5 42  1  0  0  0  0
  5 48  1  0  0  0  0
  6 34  2  0  0  0  0
  7 41  1  0  0  0  0
  8 40  2  0  0  0  0
  9 42  2  0  0  0  0
 10 47  1  0  0  0  0
 19 11  1  1  0  0  0
 11 24  1  0  0  0  0
 12 22  1  0  0  0  0
 12 26  1  0  0  0  0
 23 13  1  6  0  0  0
 14 28  1  0  0  0  0
 29 14  1  1  0  0  0
 30 15  1  6  0  0  0
 15 40  1  0  0  0  0
 16 34  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 33  1  0  0  0  0
 30 42  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  2  0  0  0  0
 33 36  1  0  0  0  0
 36 43  2  0  0  0  0
 36 44  1  0  0  0  0
 37 41  2  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05426

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N6O10/c1-18(2)12-24(38-29(44)23(33)13-19-4-8-21(40)9-5-19)30(45)34-16-28(43)37-26(17-39)31(46)35-15-27(42)36-25(32(47)48-3)14-20-6-10-22(41)11-7-20/h4-11,18,23-26,39-41H,12-17,33H2,1-3H3,(H,34,45)(H,35,46)(H,36,42)(H,37,43)(H,38,44)/t23-,24-,25-,26-/m0/s1

> <INCHI_KEY>
InChIKey=XKVDFADVPPHGJR-CQJMVLFOSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
68.3602793688198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
672.311891658

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H44N6O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]acetamido}-3-hydroxypropanamido]acetamido}-3-(4-hydroxyphenyl)propanoate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-1.5535110597518007

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
672.726

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.802405374622579

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.21119902049852

> <JCHEM_PKA_STRONGEST_BASIC>
7.719734787741284

> <JCHEM_POLAR_SURFACE_AREA>
258.51

> <JCHEM_REFRACTIVITY>
171.18269999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]acetamido}-3-hydroxypropanamido]acetamido}-3-(4-hydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05426

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
talactoferrin alpha

$$$$


definition_checksum: c0a40a7122e74d4b3a53c11a56ad190f
format: sdf
definition:
  Mrv0541 02231218112D          

 72 73  0  0  0  0            999 V2000
    6.6564   -4.6886    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
   12.6665   -4.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -4.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    0.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011    0.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2282    1.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8781    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011    4.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9404    3.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    7.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420   -5.1011    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7996   -3.8762    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2276   -6.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -4.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708   -5.1011    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    8.5165   -3.8435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066   -3.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734   -2.2495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936   -2.2495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7908   -6.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9509   -6.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503   -5.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -5.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8090   -4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428   -7.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235   -7.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237   -4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179   -4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8491   -5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5233   -4.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397   -4.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8090   -3.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -3.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2377   -4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0100   -3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130   -3.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879   -7.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966   -7.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219   -2.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -2.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521   -4.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -4.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7505   -2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876   -2.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734   -0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936   -0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9908    0.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6407    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011    3.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4656    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7030    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1155    3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011    6.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3529    4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011    7.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852   -6.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181   -2.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420   -5.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748   -3.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 53  1  0  0  0  0
  4 55  1  0  0  0  0
  5 54  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  0  0  0  0
  6 59  1  0  0  0  0
  7 58  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  0  0  0  0
  8 63  1  0  0  0  0
  9 62  1  0  0  0  0
  9 64  1  0  0  0  0
 10 65  1  0  0  0  0
 10 67  1  0  0  0  0
 11 66  1  0  0  0  0
 11 68  1  0  0  0  0
 12 71  1  0  0  0  0
 13 72  1  0  0  0  0
 14 71  2  0  0  0  0
 15 72  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 29  2  0  0  0  0
 17 39  1  0  0  0  0
 18 30  2  0  0  0  0
 18 40  1  0  0  0  0
 19 47  1  0  0  0  0
 19 49  2  0  0  0  0
 20 48  1  0  0  0  0
 20 50  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  2  0  0  0  0
 25 29  1  0  0  0  0
 25 33  1  0  0  0  0
 25 35  2  0  0  0  0
 26 30  1  0  0  0  0
 26 34  1  0  0  0  0
 26 36  2  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 43  1  0  0  0  0
 36 40  1  0  0  0  0
 36 44  1  0  0  0  0
 37 45  1  0  0  0  0
 38 46  1  0  0  0  0
 39 47  2  0  0  0  0
 40 48  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  2  0  0  0  0
 53 54  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 63 65  1  0  0  0  0
 64 66  1  0  0  0  0
 69 71  1  0  0  0  0
 70 72  1  0  0  0  0
M  CHG  4   1   3  12  -1  13  -1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05428

> <SMILES>
[Gd+3].CC([O-])=O.CC([O-])=O.CCC1=C(CC)/C2=C/C3=N/C(=C\N=C4/C=C(OCCOCCOCCOC)C(OCCOCCOCCOC)=C/C/4=N\C=C4/N=C(/C=C\1\[N-]\2)C(CCCO)=C4C)/C(C)=C3CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C48H66N5O10.2C2H4O2.Gd/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;+3/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;

> <INCHI_KEY>
InChIKey=VAZLWPAHMORDGR-WRIGXHCHSA-L

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
103.73463602960805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
1148.43167757

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C52H72GdN5O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) ion 4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis({2-[2-(2-methoxyethoxy)ethoxy]ethoxy})-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1^{3,6}.1^{8,11}.0^{14,19}]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaen-27-ide diacetate

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
6.764884776000001

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MASS>
1148.4

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.162377253123754

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.622146633649443

> <JCHEM_PKA_STRONGEST_BASIC>
2.1884200308681474

> <JCHEM_POLAR_SURFACE_AREA>
178.75

> <JCHEM_REFRACTIVITY>
243.0796999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium(3+) 4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis({2-[2-(2-methoxyethoxy)ethoxy]ethoxy})-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1^{3,6}.1^{8,11}.0^{14,19}]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaen-27-ide bis(acetate ion)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05428

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
motexafin gadolinium

> <BRANDS>
Xcytrin

$$$$


definition_checksum: 3e9f4c8ad3943c7bf9a76ffd8b603ac6
format: sdf
definition:
  Mrv0541 02231218112D          

 70 70  0  0  1  0            999 V2000
   11.6529    6.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5620    6.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    5.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    2.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -4.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    7.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    5.3402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0035    8.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.6901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    6.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.7350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    7.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    6.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -7.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6058    7.8877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3508    8.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5258    8.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    7.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    6.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    6.1652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3905    7.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    6.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    4.1027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2239    3.6901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7949    6.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    4.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7882    7.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    6.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7949    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224   -0.8475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9383    2.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4013    8.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.3225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.0224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -3.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    6.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -7.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -7.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -8.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -8.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  2  0  0  0  0
  2 31  2  0  0  0  0
  3 36  2  0  0  0  0
  4 42  2  0  0  0  0
 55  5  1  1  0  0  0
  6 50  2  0  0  0  0
  7 51  2  0  0  0  0
  8 57  2  0  0  0  0
  9 64  2  0  0  0  0
 10 66  2  0  0  0  0
 11 69  2  0  0  0  0
 12 25  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 30 13  1  1  0  0  0
 13 36  1  0  0  0  0
 14 31  1  0  0  0  0
 14 38  1  0  0  0  0
 33 15  1  6  0  0  0
 15 42  1  0  0  0  0
 41 16  1  1  0  0  0
 16 51  1  0  0  0  0
 43 17  1  6  0  0  0
 17 57  1  0  0  0  0
 47 18  1  6  0  0  0
 18 50  1  0  0  0  0
 19 40  1  0  0  0  0
 19 63  2  0  0  0  0
 53 20  1  6  0  0  0
 20 64  1  0  0  0  0
 21 63  1  0  0  0  0
 22 63  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 39  1  1  0  0  0
 35 40  1  0  0  0  0
 37 45  1  0  0  0  0
 38 48  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 43 44  1  0  0  0  0
 43 50  1  0  0  0  0
 44 49  1  0  0  0  0
 44 54  1  6  0  0  0
 46 52  1  0  0  0  0
 47 51  1  0  0  0  0
 47 55  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  0  0  0  0
 53 56  1  0  0  0  0
 53 57  1  0  0  0  0
 55 60  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  0  0  0  0
 64 65  1  0  0  0  0
 66 67  1  0  0  0  0
 69 70  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05434

> <SMILES>
CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN(C)C(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H83N13O11/c1-12-18-30(39(64)55-36(26(7)13-2)42(67)53-31(19-16-21-50-46(47)48)45(70)59-22-17-20-32(59)40(65)49-15-4)52-44(69)38(28(9)60)57-43(68)37(27(8)14-3)56-41(66)35(25(5)6)54-33(62)23-51-34(63)24-58(11)29(10)61/h25-28,30-32,35-38,60H,12-24H2,1-11H3,(H,49,65)(H,51,63)(H,52,69)(H,53,67)(H,54,62)(H,55,64)(H,56,66)(H,57,68)(H4,47,48,50)/t26-,27-,28+,30-,31-,32-,35-,36-,37+,38-/m0/s1

> <INCHI_KEY>
InChIKey=RIWLPSIAFBLILR-WVNGMBSFSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
107.34174417932411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
993.633500563

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H83N13O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-5-[(diaminomethylidene)amino]-2-[(2S,3S)-2-[(2S)-2-[(2S,3R)-3-hydroxy-2-[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-{2-[2-(N-methylacetamido)acetamido]acetamido}butanamido]pentanamido]butanamido]pentanamido]-3-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-3.2802115409574877

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
994.2317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.945251000427081

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.734166005906394

> <JCHEM_PKA_STRONGEST_BASIC>
11.560691001949747

> <JCHEM_POLAR_SURFACE_AREA>
358.0499999999999

> <JCHEM_REFRACTIVITY>
257.7951000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-5-[(diaminomethylidene)amino]-2-[(2S,3S)-2-[(2S)-2-[(2S,3R)-3-hydroxy-2-[(2R,3S)-3-methyl-2-[(2S)-3-methyl-2-{2-[2-(N-methylacetamido)acetamido]acetamido}butanamido]pentanamido]butanamido]pentanamido]-3-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05434

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ABT-510

$$$$


definition_checksum: ce83187406270d3db0baaf143f782f2b
format: sdf
definition:
  Mrv0541 02231218112D          

 35 38  0  0  1  0            999 V2000
    5.4021    1.8192    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3601    2.8794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    0.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -0.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374    0.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843    1.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.3235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -1.1485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.5610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -1.1485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.3235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -1.5666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3614   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7993    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050   -0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4888   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -0.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
 16  4  1  1  0  0  0
  5 23  1  0  0  0  0
  5 30  1  0  0  0  0
  6 23  2  0  0  0  0
  7 28  2  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 34  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  6  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  1  0  0  0
 17 25  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05442

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H30Cl2O6/c1-4-31-21(30)24(32-20(29)19(25)26)10-8-16-15-6-5-13-11-14(27)7-9-22(13,2)18(15)17(28)12-23(16,24)3/h7,9,11,15-19,28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,22-,23-,24?/m0/s1

> <INCHI_KEY>
InChIKey=QAIOVDNCIZSSSF-HROOLPEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.22681699260611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
484.141944106

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H30Cl2O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.9859681963333333

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MASS>
485.397

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.391587549924168

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.879552591827228

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851421400620742

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
121.88499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05442

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BNP-166

$$$$


definition_checksum: 154b9ac5016901b0db9b5501bfa55cf1
format: sdf
definition:
  Mrv0541 02231218112D          

 19 21  0  0  1  0            999 V2000
    5.2224   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 N   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   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 N   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
    5.2224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    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
    3.7935   -1.0313    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
    3.0791   -2.2688    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
    2.3645   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05444

> <SMILES>
C(C1CONC(=N1)C1=CN=CC=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O/c1-2-7-18(8-3-1)10-13-11-19-17-14(16-13)12-5-4-6-15-9-12/h4-6,9,13H,1-3,7-8,10-11H2,(H,16,17)

> <INCHI_KEY>
InChIKey=QWVRTSZDKPRPDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.59987243147525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
260.163711282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(piperidin-1-ylmethyl)-3-(pyridin-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.0965830383333333

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
260.3348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.804624328876002

> <JCHEM_PKA_STRONGEST_BASIC>
8.683049202857923

> <JCHEM_POLAR_SURFACE_AREA>
49.75

> <JCHEM_REFRACTIVITY>
84.6574

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(piperidin-1-ylmethyl)-3-(pyridin-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05444

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BRX-235

$$$$


definition_checksum: af71ae2bb2479b2c460338eab046e777
format: sdf
definition:
  Mrv0541 02231218112D          

 22 21  0  0  1  0            999 V2000
    6.3793   -0.4909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    1.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -1.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    1.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226    0.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05446

> <SMILES>
NC(CCC(=O)NC(CSCO)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)

> <INCHI_KEY>
InChIKey=PIUSLWSYOYFRFR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23910854173936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
337.094370667

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19N3O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-[(hydroxymethyl)sulfanyl]ethyl}carbamoyl)butanoic acid

> <ALOGPS_LOGP>
-3.16

> <JCHEM_LOGP>
-5.546901571803594

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
337.349

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.666798050217205

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7905798393173145

> <JCHEM_PKA_STRONGEST_BASIC>
9.311248246562217

> <JCHEM_POLAR_SURFACE_AREA>
179.05

> <JCHEM_REFRACTIVITY>
75.20210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[1-(carboxymethylcarbamoyl)-2-[(hydroxymethyl)sulfanyl]ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05446

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LJP 1082

$$$$


definition_checksum: 83f7c49efbecb9584e71c361fce86eee
format: sdf
definition:
  Mrv0541 02231218122D          

 11 11  0  0  1  0            999 V2000
    4.3825    0.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -0.1491    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -0.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386   -0.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05448

> <SMILES>
CCC(C)SSC1=NC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)

> <INCHI_KEY>
InChIKey=BPBPYQWMFCTCNG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.94315766068595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
188.044189774

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12N2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butan-2-yldisulfanyl)-1H-imidazole

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.772037195666667

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
188.314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.933307215312604

> <JCHEM_PKA_STRONGEST_BASIC>
4.813447464855306

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
50.8676

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(sec-butyldisulfanyl)-1H-imidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05448

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PX-12

$$$$


definition_checksum: bc66b5c888565a780c16646895dbe046
format: sdf
definition:
  Mrv0541 02231218122D          

 52 51  0  0  1  0            999 V2000
    5.2224   -3.8174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -3.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6350   -4.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8174    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.7963   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108   -3.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -3.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398   -3.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -3.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688   -3.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -3.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0832   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9520   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5094   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7977   -3.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 28 38  1  0  0  0  0
 29 41  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 42  1  0  0  0  0
 36 43  1  0  0  0  0
 37 44  1  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44 50  1  0  0  0  0
 45 51  1  0  0  0  0
 48 50  2  0  0  0  0
 49 52  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05456

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-

> <INCHI_KEY>
InChIKey=RRVPPYNAZJRZFR-MRCUWXFGSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.43294728967648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
759.577805117

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H82NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
8.641012052528252

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MASS>
760.0761

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
226.18370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05456

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ETC-588

$$$$


definition_checksum: 42d15a804f2f3a98c74b1fb8b4a76a77
format: sdf
definition:
  Mrv0541 02231218122D          

 14 15  0  0  1  0            999 V2000
    3.6703   -0.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.9398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8695    1.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05458

> <SMILES>
CC1=C(OC[C@@H]2CCCN2)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10/h3,5-6,10,13H,2,4,7-8H2,1H3/t10-/m0/s1

> <INCHI_KEY>
InChIKey=YRVIKLBSVVNSHF-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.744879778595706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
192.126263144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-[(2S)-pyrrolidin-2-ylmethoxy]pyridine

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.8304334140000005

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MASS>
192.2575

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.474604783454586

> <JCHEM_POLAR_SURFACE_AREA>
34.15

> <JCHEM_REFRACTIVITY>
54.8914

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pozanicline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05458

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ABT-089

$$$$


definition_checksum: a8194bb5e2b308c3cf39370f52cc02f2
format: sdf
definition:
  Mrv0541 02231218122D          

 37 38  0  0  1  0            999 V2000
    5.9370   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370    2.4751    0.0000 C   0  0  1  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
    3.0791   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.8876    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
    3.7935   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.7126    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
    3.7935   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.9501    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
    8.0804   -1.2375    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
    7.3659    4.1251    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
    8.7949   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  5 21  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
 11  8  1  1  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
 16  9  1  6  0  0  0
 17 10  1  6  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  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
 19 23  2  0  0  0  0
 19 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
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05460

> <SMILES>
CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)N[C@@H](C(=O)OCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1

> <INCHI_KEY>
InChIKey=GWEJFLVSOGNLSS-WPFOTENUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.49522702628788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
529.224656557

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H35N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2S)-2-amino-4-{[(1R)-2-(benzylsulfanyl)-1-{[(1R)-2-ethoxy-2-oxo-1-phenylethyl]carbamoyl}ethyl]carbamoyl}butanoate

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.4244255019999996

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MASS>
529.648

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.169946657827001

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.798052112362882

> <JCHEM_PKA_STRONGEST_BASIC>
7.183570442464827

> <JCHEM_POLAR_SURFACE_AREA>
136.82000000000002

> <JCHEM_REFRACTIVITY>
141.82100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-2-amino-4-{[(1R)-2-(benzylsulfanyl)-1-{[(1R)-2-ethoxy-2-oxo-1-phenylethyl]carbamoyl}ethyl]carbamoyl}butanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05460

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TLK-199

$$$$


definition_checksum: 026fa4fa558220ce8d6449cae95caabd
format: sdf
definition:
  Mrv0541 02231218122D          

 33 33  0  0  1  0            999 V2000
   10.7879    5.4274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    5.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    9.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    5.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    4.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    5.4616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    9.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    4.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    5.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    5.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    5.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    6.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    7.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    7.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    8.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    8.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    8.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    9.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804   10.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949   10.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  2  0  0  0  0
  3 31  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
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  6 12  1  0  0  0  0
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  7 23  1  0  0  0  0
  7 31  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
 13 16  1  0  0  0  0
 15 17  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
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05461

> <SMILES>
O.Cl.CCC(=O)NC1=C(C)C=C(C=C1C)C(=O)N1CCC(CC1)N(C)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H35N3O2.ClH.H2O/c1-5-24(30)27-25-19(2)17-22(18-20(25)3)26(31)29-15-12-23(13-16-29)28(4)14-11-21-9-7-6-8-10-21;;/h6-10,17-18,23H,5,11-16H2,1-4H3,(H,27,30);1H;1H2

> <INCHI_KEY>
InChIKey=QRNMKZJPTYRAIL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.90792137093329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
475.260169804

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H38ClN3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2,6-dimethyl-4-({4-[methyl(2-phenylethyl)amino]piperidin-1-yl}carbonyl)phenyl]propanamide hydrate hydrochloride

> <JCHEM_LOGP>
4.2762676840000005

> <JCHEM_MASS>
476.051

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.853484018482682

> <JCHEM_PKA_STRONGEST_BASIC>
9.713045917693535

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
129.32080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[2,6-dimethyl-4-({4-[methyl(2-phenylethyl)amino]piperidin-1-yl}carbonyl)phenyl]propanamide hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05461

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OPC-28326

$$$$


definition_checksum: 060d758d2235f384d45755d7a45150a6
format: sdf
definition:
  Mrv0541 02231218122D          

 28 30  0  0  1  0            999 V2000
    3.7935   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    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
    3.0791    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    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
    4.5080   -0.6188    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    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.9188    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
    5.9370    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05462

> <SMILES>
CCC(C(C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H31NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18,25-26H,4,19-20H2,1-3H3

> <INCHI_KEY>
InChIKey=YUFAHBUWIVNVNJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.49855686441397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
373.240564619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H31NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[4-(1,2-diphenylbutyl)phenoxy]ethyl}dimethylamine

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
6.522992595

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MASS>
373.5304

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.779728857138599

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
118.67170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[4-(1,2-diphenylbutyl)phenoxy]ethyl}dimethylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05462

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
131-I-TM-601

$$$$


definition_checksum: c847b790ea194d88a76a206aa7b11eb4
format: sdf
definition:
  Mrv0541 02231218122D          

 41 45  0  0  0  0            999 V2000
    4.5080    3.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316   -2.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223   -5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    5.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795    0.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603   -1.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    1.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0605   -2.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    3.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    6.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    5.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    6.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0796   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7606   -3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317   -3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7511   -4.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222   -4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319   -4.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320   -6.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224   -6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4512   -5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 25  2  0  0  0  0
  3 30  1  0  0  0  0
  3 35  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  2  0  0  0  0
  8 31  1  0  0  0  0
  9 25  1  0  0  0  0
  9 32  1  0  0  0  0
 10 26  1  0  0  0  0
 10 31  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05465

> <SMILES>
COC1=C(OCCCN2CCCCC2)C=C2N=CN=C(N3CCN(CC3)C(=O)NC3=CC=C(OC(C)C)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)

> <INCHI_KEY>
InChIKey=UXXQOJXBIDBUAC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
64.11199338850541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
562.326753862

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H42N6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}-N-[4-(propan-2-yloxy)phenyl]piperazine-1-carboxamide

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.338616396666666

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
562.703

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.009981531372446

> <JCHEM_PKA_STRONGEST_BASIC>
9.026267268127771

> <JCHEM_POLAR_SURFACE_AREA>
92.29

> <JCHEM_REFRACTIVITY>
162.57919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tandutinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05465

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MLN-518

$$$$


definition_checksum: cf18021538ad68ef64d535063ccc98b8
format: sdf
definition:
  Mrv0541 02231218122D          

 24 25  0  0  1  0            999 V2000
    6.2814   -0.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378   -0.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178   -1.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3702    3.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    1.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.2718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -0.5123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8596   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    2.1805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500   -2.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1139    2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
 10  6  1  6  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
 18  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 24  1  0  0  0  0
 19 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>
DB05475

> <SMILES>
N[C@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1

> <INCHI_KEY>
InChIKey=CATMPQFFVNKDEY-YPMHNXCESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.36008673242658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
333.132470733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N3O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-2.042797743497694

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
333.3392

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.037762638150985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9757097507764776

> <JCHEM_PKA_STRONGEST_BASIC>
9.31207621109565

> <JCHEM_POLAR_SURFACE_AREA>
145.51

> <JCHEM_REFRACTIVITY>
84.29060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05475

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SCV-07

$$$$


definition_checksum: a0689480e47501379624d3579b2dfa86
format: sdf
definition:
  Mrv0541 02231218122D          

 33 35  0  0  1  0            999 V2000
    5.2490    2.4098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.1438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9998    2.8840    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    8.2157    2.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6139    2.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362    3.8383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    4.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    3.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    5.5768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    6.9046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    5.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    6.6532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    7.8907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455    1.8204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6595    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    1.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435    3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6473    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799    4.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    4.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8631    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    6.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979    6.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    7.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    5.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    3.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3 20  1  1  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 27  1  0  0  0  0
 11 30  1  0  0  0  0
 12 29  1  0  0  0  0
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 14 31  1  0  0  0  0
 14 32  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  1  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 25 28  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05478

> <SMILES>
CS(O)(=O)=O.NC1=C2N=CN(CCOC[P@@]3(=O)OCC[C@H](O3)C3=CC(Cl)=CC=C3)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19ClN5O4P.CH4O3S/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23;1-5(2,3)4/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21);1H3,(H,2,3,4)/t14-,28+;/m0./s1

> <INCHI_KEY>
InChIKey=JXQUAHHUSMJUFV-HZPZRMRQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.16261573488545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
519.074433024

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23ClN5O7PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-2-{[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}-4-(3-chlorophenyl)-1,3,2$l^{5}-dioxaphosphinan-2-one; methanesulfonic acid

> <JCHEM_LOGP>
1.8109390649999992

> <JCHEM_MASS>
519.896

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.588059554251707

> <JCHEM_PKA_STRONGEST_BASIC>
5.125871848290639

> <JCHEM_POLAR_SURFACE_AREA>
114.38

> <JCHEM_REFRACTIVITY>
104.0648

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S)-2-{[2-(6-aminopurin-9-yl)ethoxy]methyl}-4-(3-chlorophenyl)-1,3,2$l^{5}-dioxaphosphinan-2-one; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05478

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
pradefovir mesylate

$$$$


definition_checksum: 88edd7704fdd259f1687d88d332d472b
format: sdf
definition:
  Mrv0541 02231218122D          

118123  0  0  1  0            999 V2000
    5.8578    5.8026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185   -8.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3442   -8.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4842  -10.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518   -8.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555   -5.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853   -4.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -1.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206   -0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243    2.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5507    3.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560    6.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1190    2.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0526    6.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1685   10.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0567  -10.1315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1362   -4.2563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    9.1085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7247    9.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3428   -9.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4885   -8.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1439    8.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9738    9.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3263    8.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1896    9.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7703   10.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4177   10.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0194   10.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335   11.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3387    9.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1229    9.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 96  1  0  0  0  0
  1110  1  0  0  0  0
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101 40  1  6  0  0  0
 40108  1  0  0  0  0
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 67 73  2  0  0  0  0
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101105  1  0  0  0  0
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106107  1  0  0  0  0
107111  2  0  0  0  0
107112  1  0  0  0  0
108109  1  0  0  0  0
109113  1  0  0  0  0
111114  1  0  0  0  0
112115  2  0  0  0  0
114116  2  0  0  0  0
115116  1  0  0  0  0
117118  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05479

> <SMILES>
CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)NC(CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55-,56-,57-,58?,59-,60-,61-,64-/m0/s1

> <INCHI_KEY>
InChIKey=WHNFPRLDDSXQCL-PDEGJNOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
172.6063117668861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_EXACT_MASS>
1663.792931101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C77H109N21O19S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S)-6-amino-1-[(2S)-2-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}methyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl)carbamoyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]butanoic acid

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-8.936347000260358

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
1664.884

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.421739904362283

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4827407027542097

> <JCHEM_PKA_STRONGEST_BASIC>
11.570189101125441

> <JCHEM_POLAR_SURFACE_AREA>
642.9799999999996

> <JCHEM_REFRACTIVITY>
437.71350000000024

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S)-6-amino-1-[(2S)-2-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}methyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl)carbamoyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05479

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CZEN 002

$$$$


definition_checksum: 7fc70e612475c3d04c0b9fb2c7db2345
format: sdf
definition:
  Mrv0541 02231218122D          

 29 33  0  0  1  0            999 V2000
    4.8919    3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4542    2.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    2.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519    3.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -3.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    1.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -0.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    2.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294    2.7108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8419    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    2.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    2.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336    1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    3.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    3.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -2.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3388   -2.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
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  3 16  2  0  0  0  0
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  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 16  1  0  0  0  0
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 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 21 23  1  0  0  0  0
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 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05482

> <SMILES>
CCC1=C2C=C(O)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1

> <INCHI_KEY>
InChIKey=FJHBVJOVLFPMQE-QFIPXVFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.42873410088942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
392.13722176

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
1.8746679706666658

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
392.4046

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.714422630150532

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.675196104856266

> <JCHEM_PKA_STRONGEST_BASIC>
3.9059124952786752

> <JCHEM_POLAR_SURFACE_AREA>
99.96

> <JCHEM_REFRACTIVITY>
106.11560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05482

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LE-SN38

$$$$


definition_checksum: a85fb83e15ab5948f06b560365f65eb8
format: sdf
definition:
  Mrv0541 02231218122D          

 24 27  0  0  0  0            999 V2000
    7.1488    1.2022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -0.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -1.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  2  0  0  0  0
  3 24  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05488

> <SMILES>
OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)

> <INCHI_KEY>
InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.118176211269244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
331.133219662

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18FN3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.8145960428525316

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MASS>
331.3415

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.755554705438363

> <JCHEM_PKA_STRONGEST_BASIC>
8.678038228921855

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
87.93939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ciprofloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05488

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
99mTc-ciprofloxacin

$$$$


definition_checksum: de57d6e670171da9710ad4ed199e07a3
format: sdf
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 73 82  1  0  0  0  0
 74 80  1  0  0  0  0
 75 76  1  0  0  0  0
 76 81  1  1  0  0  0
 77 83  1  0  0  0  0
 78 84  2  0  0  0  0
 80 87  1  0  0  0  0
 81 86  1  0  0  0  0
 83 88  2  0  0  0  0
 84 88  1  0  0  0  0
 85 89  1  1  0  0  0
 85 94  1  0  0  0  0
 86 91  1  0  0  0  0
 89 93  1  0  0  0  0
 90 92  1  0  0  0  0
 92 96  1  1  0  0  0
 93 95  1  0  0  0  0
 95 98  1  0  0  0  0
 96100  1  0  0  0  0
 97103  1  0  0  0  0
 97104  1  6  0  0  0
100107  2  0  0  0  0
100108  1  0  0  0  0
101102  1  0  0  0  0
102106  1  0  0  0  0
107112  1  0  0  0  0
108113  2  0  0  0  0
109114  1  0  0  0  0
109121  1  0  0  0  0
110111  1  0  0  0  0
110116  1  0  0  0  0
112115  2  0  0  0  0
113115  1  0  0  0  0
114118  1  0  0  0  0
116122  1  0  0  0  0
117119  1  0  0  0  0
117120  1  0  0  0  0
118124  1  0  0  0  0
120123  1  0  0  0  0
122129  2  0  0  0  0
122130  1  0  0  0  0
123127  1  0  0  0  0
125126  1  0  0  0  0
125128  1  0  0  0  0
128131  1  0  0  0  0
129132  1  0  0  0  0
130133  2  0  0  0  0
131134  1  0  0  0  0
132135  2  0  0  0  0
133135  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05490

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C86H140N32O18S2/c87-34-4-1-14-55-71(125)111-60(16-3-6-36-89)80(134)118-42-12-21-67(118)79(133)115-64(45-50-26-32-53(121)33-27-50)75(129)110-59(19-10-40-104-85(97)98)70(124)108-56(15-2-5-35-88)73(127)116-65(77(131)112-61(81(135)136)20-11-41-105-86(99)100)46-137-138-47-66(78(132)114-62(43-48-22-28-51(119)29-23-48)74(128)109-58(69(123)107-55)18-9-39-103-84(95)96)117-76(130)63(44-49-24-30-52(120)31-25-49)113-72(126)57(17-8-38-102-83(93)94)106-68(122)54(90)13-7-37-101-82(91)92/h22-33,54-67,119-121H,1-21,34-47,87-90H2,(H,106,122)(H,107,123)(H,108,124)(H,109,128)(H,110,129)(H,111,125)(H,112,131)(H,113,126)(H,114,132)(H,115,133)(H,116,127)(H,117,130)(H,135,136)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)/t54-,55-,56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-/m0/s1

> <INCHI_KEY>
InChIKey=UVXNDFHXUYTRBE-AHMHAWCVSA-N

> <JCHEM_ACCEPTOR_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
208.03363998919423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
35

> <JCHEM_EXACT_MASS>
1973.046477216

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C86H140N32O18S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(3S,6S,9S,12R,17R,20S,23S,26S,29R,34aS)-17-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-9,26,29-tris(4-aminobutyl)-6,23-bis(3-carbamimidamidopropyl)-3,20-bis[(4-hydroxyphenyl)methyl]-1,4,7,10,18,21,24,27,30-nonaoxo-dotriacontahydropyrrolo[2,1-p]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontan-12-yl]formamido}-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-10.550162842676992

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
1974.365

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
8

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2719743008216344

> <JCHEM_PKA_STRONGEST_BASIC>
12.65875396986434

> <JCHEM_POLAR_SURFACE_AREA>
881.0799999999995

> <JCHEM_REFRACTIVITY>
565.7950999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(3S,6S,9S,12R,17R,20S,23S,26S,29R,34aS)-17-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-9,26,29-tris(4-aminobutyl)-6,23-bis(3-carbamimidamidopropyl)-3,20-bis[(4-hydroxyphenyl)methyl]-1,4,7,10,18,21,24,27,30-nonaoxo-docosahydro-2H-pyrrolo[2,1-p]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontan-12-yl]formamido}-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05490

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
T131

$$$$


definition_checksum: 0ceea0beeefc2bc20bd1e2fc5f668405
format: sdf
definition:
  Mrv0541 02231218122D          

 15 15  0  0  0  0            999 V2000
    1.6500   -0.9529    0.0000 O   0  5  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
    3.7935    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5222    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
    5.2224    1.9347    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
    4.5080   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05492

> <SMILES>
CC1=CC(=C(NCCCN)C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3

> <INCHI_KEY>
InChIKey=FKZUPMCBVURANR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.544066190830733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
209.116426739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-aminopropyl)-4-methyl-2-nitroaniline

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.8124054523333335

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
209.245

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.985174541367517

> <JCHEM_PKA_STRONGEST_BASIC>
9.817559899257052

> <JCHEM_POLAR_SURFACE_AREA>
83.87

> <JCHEM_REFRACTIVITY>
61.432900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-aminopropyl)-4-methyl-2-nitroaniline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05492

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Epicept NP-1

$$$$


definition_checksum: 2f33af55ed27c89beadb8ea136f251c4
format: sdf
definition:
  Mrv0541 02231218132D          

 17 18  0  0  1  0            999 V2000
    4.1496   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -2.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    1.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    2.7242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796   -2.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    1.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  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>
DB05494

> <SMILES>
NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)

> <INCHI_KEY>
InChIKey=UHDGCWIWMRVCDJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.7434752798189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
243.085520541

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N3O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-2.7975172843333334

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MASS>
243.2166

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933690929173128

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.553240935454827

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5510800449087655

> <JCHEM_POLAR_SURFACE_AREA>
128.61

> <JCHEM_REFRACTIVITY>
54.5448

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cytidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05494

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CP-4055

$$$$


definition_checksum: 8f398a0c4d26aecfafc805340eab87a7
format: sdf
definition:
  Mrv0541 02231218132D          

 28 32  0  0  1  0            999 V2000
    2.7721    6.8308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2007    2.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    1.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    2.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1801    1.6495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8946    2.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7512    1.6495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9423    2.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    2.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    4.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    4.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    1.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  8  3  1  1  0  0  0
  4 20  2  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  6  0  0  0
 10 20  1  0  0  0  0
 10 28  1  1  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  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>
DB05508

> <SMILES>
Cl.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,15,18,22,24H,1-2,5-10H2;1H/t15-,18+,19+,20-;/m1./s1

> <INCHI_KEY>
InChIKey=RHBRMCOKKKZVRY-ITLPAZOVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.967038914411994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
377.139385968

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24ClNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one hydrochloride

> <JCHEM_LOGP>
1.3626752317227506

> <JCHEM_MASS>
377.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.580740243335221

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.391927458087206

> <JCHEM_PKA_STRONGEST_BASIC>
11.537658099298126

> <JCHEM_POLAR_SURFACE_AREA>
70

> <JCHEM_REFRACTIVITY>
91.50150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
naltrexone hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05508

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PTI-901

$$$$


definition_checksum: ee4827f6447e7223d407d49b40be9d82
format: sdf
definition:
  Mrv0541 02231218132D          

 29 32  0  0  1  0            999 V2000
    1.6500   -4.2426    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    1.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    2.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    3.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149    4.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.9589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.3689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7528    2.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    2.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5449    1.7431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5472    3.0780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3314    2.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9997    3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4211    3.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
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 14  4  1  6  0  0  0
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  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  2  0  0  0  0
  9 22  1  0  0  0  0
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 10 23  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  2  0  0  0  0
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 15 16  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05511

> <SMILES>
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(NCC3=CC(I)=CC=C3)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1

> <INCHI_KEY>
InChIKey=HUJXGQILHAUCCV-MOROJQBDSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
45.061602544916134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
510.051246546

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19IN6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-N-methyloxolane-2-carboxamide

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.6011657953333334

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
510.2857

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.795051980671769

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.393373451992378

> <JCHEM_PKA_STRONGEST_BASIC>
4.841550332149346

> <JCHEM_POLAR_SURFACE_AREA>
134.42000000000002

> <JCHEM_REFRACTIVITY>
113.25040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}purin-9-yl)-N-methyloxolane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05511

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CF-101

$$$$


definition_checksum: 739519163de2b3c1e4429e80149c33bf
format: sdf
definition:
  Mrv0541 02231218132D          

 30 33  0  0  1  0            999 V2000
    5.0069    2.5204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8017    1.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    2.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -0.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    0.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842   -2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   -2.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   -3.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    1.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    2.2655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3904    2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3904    1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069    1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    2.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3168    1.8530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8017    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864    2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    3.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5864    1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    2.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    2.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0172    2.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
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  2 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05659

> <SMILES>
[H][C@]12SC(=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(=O)OCC1=C(C)OC(=O)O1)[C@@]1([H])CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO8S/c1-7(19)11-14(20)18-12(13(27-15(11)18)9-4-3-5-23-9)16(21)24-6-10-8(2)25-17(22)26-10/h7,9,11,15,19H,3-6H2,1-2H3/t7-,9-,11+,15-/m1/s1

> <INCHI_KEY>
InChIKey=JQBKWZPHJOEQAO-DVPVEWDBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.63287191735043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
397.083137279

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19NO8S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.23092835999999967

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
397.4

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.223792969524233

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.852048621404343

> <JCHEM_PKA_STRONGEST_BASIC>
-2.81003239464392

> <JCHEM_POLAR_SURFACE_AREA>
111.60000000000001

> <JCHEM_REFRACTIVITY>
95.39029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05659

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
faropenem medoxomil

$$$$


definition_checksum: 380cb61de8d8d4089674d4210866a7c2
format: sdf
definition:
  Mrv0541 02231218132D          

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    4.8396   -0.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    3.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2182    1.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -1.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8591    1.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.7433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.4578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5153    2.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3467   -0.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0616   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3467   -1.4414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5620   -0.3614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5620   -1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   -1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05665

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

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

> <INCHI_KEY>
InChIKey=LHHCSNFAOIFYRV-DOVBMPENSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.77517708289216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
519.342069575

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H45N5O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.7752963963333332

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
519.6767

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.573599881096818

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.435855168857742

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9148137313763057

> <JCHEM_POLAR_SURFACE_AREA>
150.7

> <JCHEM_REFRACTIVITY>
138.202

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05665

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SCH-503034

$$$$


definition_checksum: 437bfac79cc13b7b5231c42b7f2da07c
format: sdf
definition:
  Mrv0541 02231218132D          

 25 25  0  0  0  0            999 V2000
    6.8837    4.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8837    2.5398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    5.8056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    5.8056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    5.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    5.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    6.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    5.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    7.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    6.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05708

> <SMILES>
Cl.Cl.COC1=CC(OC)=C(\C=C2/CCCN=C2C2=CN=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O2.2ClH/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16;;/h3,6-9,11-13H,4-5,10H2,1-2H3;2*1H/b15-11+;;

> <INCHI_KEY>
InChIKey=BXKYFUGAAFLYJL-BXGYHSFXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.94315337519479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
380.105833372

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22Cl2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-3,4,5,6-tetrahydropyridin-2-yl]pyridine dihydrochloride

> <JCHEM_LOGP>
2.9602342010000005

> <JCHEM_MASS>
381.296

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.889867328495798

> <JCHEM_POLAR_SURFACE_AREA>
43.71

> <JCHEM_REFRACTIVITY>
91.82679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-5,6-dihydro-4H-pyridin-2-yl]pyridine dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05708

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GTS-21

$$$$


definition_checksum: bc50c35e570e356abaab9e0ab1d1bfcc
format: sdf
definition:
  Mrv0541 02231218132D          

 27 28  0  0  0  0            999 V2000
   -5.2813    1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    0.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -0.2938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -0.2938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924    1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -1.1188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -1.1188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  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
 18 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  7 22  2  0  0  0  0
 10 23  2  0  0  0  0
 12 24  2  0  0  0  0
 15 25  2  0  0  0  0
  8 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05719

> <SMILES>
CN(NC(=O)CC(=O)NN(C)C(=S)C1=CC=CC=C1)C(=S)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)

> <INCHI_KEY>
InChIKey=BKJIXTWSNXCKJH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.341223914302844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
400.102767284

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N4O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-N',3-N'-dibenzenecarbothioyl-1-N',3-N'-dimethylpropanedihydrazide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.8115389436666662

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MASS>
400.518

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.40730687435523

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.447648876062896

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6989690782744162

> <JCHEM_POLAR_SURFACE_AREA>
64.68

> <JCHEM_REFRACTIVITY>
115.48020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-N',3-N'-dibenzenecarbothioyl-1-N',3-N'-dimethylpropanedihydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05719

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Elesclomol

$$$$


definition_checksum: fd3e9960a101746bf79d82c741854b21
format: sdf
definition:
  Mrv0541 02231218132D          

 24 25  0  0  0  0            999 V2000
    0.0000    3.2431    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9757    6.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166    5.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435    2.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    4.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    6.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435    4.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    4.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    4.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6704    5.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310    6.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560    6.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    4.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4876    5.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    4.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308    4.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220    5.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    6.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 24  2  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  2  0  0  0  0
  6 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 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
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  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>
DB05738

> <SMILES>
Cl.Cl.NC(=O)C1=CN=C2N1CCC1=CC=CC=C1C21CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O.2ClH/c18-15(22)14-11-20-16-17(6-8-19-9-7-17)13-4-2-1-3-12(13)5-10-21(14)16;;/h1-4,11,19H,5-10H2,(H2,18,22);2*1H

> <INCHI_KEY>
InChIKey=BOYLPLUVCXUHDJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.39361911942141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
368.11706676

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22Cl2N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4',7'-diazaspiro[piperidine-4,2'-tricyclo[8.4.0.0^{3,7}]tetradecane]-1'(10'),3',5',11',13'-pentaene-6'-carboxamide dihydrochloride

> <JCHEM_LOGP>
0.8054426760000002

> <JCHEM_MASS>
369.289

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.105957770583831

> <JCHEM_PKA_STRONGEST_BASIC>
9.97638886504361

> <JCHEM_POLAR_SURFACE_AREA>
72.94

> <JCHEM_REFRACTIVITY>
96.13770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4',7'-diazaspiro[piperidine-4,2'-tricyclo[8.4.0.0^{3,7}]tetradecane]-1'(10'),3',5',11',13'-pentaene-6'-carboxamide dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05738

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
vapitadine dihydrochloride

$$$$


definition_checksum: 81edf4c2bf3e17ec5fbf6d1910ac29ec
format: sdf
definition:
  Mrv0541 02231218132D          

 18 20  0  0  1  0            999 V2000
    6.3709   -0.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603    0.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    0.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -0.8559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1168   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9584   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2 10  2  0  0  0  0
  3 17  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
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05786

> <SMILES>
CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1

> <INCHI_KEY>
InChIKey=NICJCIQSJJKZAH-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.331833243847505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
246.125594442

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6'R)-6'-hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethyl-6',7'-dihydrospiro[cyclopropane-1,5'-indene]-7'-one

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.6721893616666668

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
246.3016

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.412013440466907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.765375591027716

> <JCHEM_PKA_STRONGEST_BASIC>
-1.743769308953517

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
70.9055

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
irofulven

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05786

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MGI-114

$$$$


definition_checksum: b298587022d36ffe2b39b632809a9d7b
format: sdf
definition:
  Mrv0541 02231218132D          

 44 48  0  0  1  0            999 V2000
    6.7974    2.8189    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3912    3.2460    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2444    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.8078    7.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5579    9.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337    3.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4275    6.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279    4.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    2.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451    3.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    4.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473    4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    5.5795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2608    5.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410    6.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162    1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410    4.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473    6.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109    7.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0213    4.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    8.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078    3.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3808    8.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    8.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672    9.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7610    9.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506   10.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5475   10.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1413    9.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    9.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9278   10.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 35  1  0  0  0  0
  4 31  2  0  0  0  0
  5 39  1  0  0  0  0
  5 42  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 18 16  1  1  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05790

> <SMILES>
[Cl-].CC(C)OC1=CC=CC(CC(=O)N2CCC[C@](CC[N+]34CCC(CC3)(CC4)C3=CC=CC=C3)(C2)C2=CC(Cl)=C(Cl)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H45Cl2N2O2.ClH/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30;/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3;1H/q+1;/p-1/t36?,37-,41?;/m0./s1

> <INCHI_KEY>
InChIKey=NQHFSECYQAQZBN-SJYHNBSJSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
70.41249408199207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
654.254661815

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H45Cl3N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[(3R)-3-(3,4-dichlorophenyl)-1-{2-[3-(propan-2-yloxy)phenyl]acetyl}piperidin-3-yl]ethyl}-4-phenyl-1-azabicyclo[2.2.2]octan-1-ium chloride

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.454351873861587

> <ALOGPS_LOGS>
-9.13

> <JCHEM_MASS>
656.124

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1330075895349254

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
189.0273

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-(3-isopropoxyphenyl)acetyl]piperidin-3-yl]ethyl}-4-phenyl-1-azabicyclo[2.2.2]octan-1-ium chloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05790

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SR 140333

$$$$


definition_checksum: 0b645f11823d836187712d852aa20ada
format: sdf
definition:
  Mrv0541 02231218132D          

 26 25  0  0  0  0            999 V2000
    6.9534    2.1582    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.9207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.5082    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.5082    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -0.9207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -0.0957    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    1.3332    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.0957    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -1.3332    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390    1.7457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.3168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.7457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.3168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.8563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    0.7293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.7293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.1582    0.0000 F   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
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4438    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
  1 25  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05791

> <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br

> <INCHI_IDENTIFIER>
InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26

> <INCHI_KEY>
InChIKey=WTWWXOGTJWMJHI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.17644534619332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
497.891192132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8BrF17

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
6.642633132333334

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
498.962

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
48.52050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perflubron

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05791

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Perflubron emulsion

$$$$


definition_checksum: 886a102ebda4598ca3b32bc150469c91
format: sdf
definition:
  Mrv0541 02231218132D          

 26 27  0  0  1  0            999 V2000
    2.4751    4.5680    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    1.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    5.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    6.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    6.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    7.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  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
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 26  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05792

> <SMILES>
Cl.CCN(C\C=C/C1=CC(Cl)=C(C=C1)C1CCCCC1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34ClN.ClH/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20;/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3;1H/b10-9-;

> <INCHI_KEY>
InChIKey=HKHPCMBPASXYGP-KVVVOXFISA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
44.228292493098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
395.214655539

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H35Cl2N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-en-1-yl]-N-ethylcyclohexanamine hydrochloride

> <JCHEM_LOGP>
7.399670662

> <JCHEM_MASS>
396.437

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.952000133614304

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
111.6785

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-en-1-yl]-N-ethylcyclohexanamine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05792

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SR 31747

$$$$


definition_checksum: 84c8e5604db2592196b02a73c2ee5644
format: sdf
definition:
  Mrv0541 02231218132D          

 39 42  0  0  1  0            999 V2000
    3.8606   -0.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    2.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088   -2.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1789   -3.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -2.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481   -0.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -3.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    1.3552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6833   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    2.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901   -1.6872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0933    1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651   -1.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -2.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507   -2.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -3.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7659   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    3.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550   -4.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -4.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -4.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9295    3.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339   -3.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    4.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
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 18  7  1  6  0  0  0
  8 22  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  6  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 23 25  1  0  0  0  0
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 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 38  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  2  0  0  0  0
 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05796

> <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)CC1(CCCC1)C(=O)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)/t24-,25+/m1/s1

> <INCHI_KEY>
InChIKey=XMQODGUTLZXUGZ-RPBOFIJWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.78903772401723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
534.272986958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H38N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S)-3-({1-[(2R)-3-ethoxy-3-oxo-2-(2-phenylethyl)propyl]cyclopentane}amido)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
5.0066087910000014

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MASS>
534.6432

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.616455082571296

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8769086537016704

> <JCHEM_PKA_STRONGEST_BASIC>
0.359093231206547

> <JCHEM_POLAR_SURFACE_AREA>
113.01

> <JCHEM_REFRACTIVITY>
145.9397

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S)-3-{1-[(2R)-3-ethoxy-3-oxo-2-(2-phenylethyl)propyl]cyclopentaneamido}-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05796

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SLV 306

$$$$


definition_checksum: 6a077f99508b5e482a7dc7ccf6a3d531
format: sdf
definition:
  Mrv0541 02231218132D          

 18 17  0  0  0  0            999 V2000
    7.8082    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8091   -0.2063    0.0000 N   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
    9.2371    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
   11.3804   -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
    8.5226   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    0.2063    0.0000 C   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
   12.0947    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
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
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 11 15  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05800

> <SMILES>
NCCC(=O)NCCSSCCNC(=O)CCN

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)

> <INCHI_KEY>
InChIKey=WELIVEBWRWAGOM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70998619569326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
294.118417348

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H22N4O2S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-N-(2-{[2-(3-aminopropanamido)ethyl]disulfanyl}ethyl)propanamide

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.489304359333333

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
294.437

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.77876539738324

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.29614755728301

> <JCHEM_PKA_STRONGEST_BASIC>
9.425284739853101

> <JCHEM_POLAR_SURFACE_AREA>
110.24

> <JCHEM_REFRACTIVITY>
78.2178

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alethine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05800

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
beta alethine

$$$$


definition_checksum: 51ef3647bd5fef1d094fd86d0464d8db
format: sdf
definition:
  Mrv0541 02231218132D          

 28 31  0  0  1  0            999 V2000
    2.8068   -1.2128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0059    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197   -1.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -0.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -0.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400    0.0651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2546   -0.3474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9690    0.0651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9690    0.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7893   -0.3530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5400    0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7496   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827   -1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7496    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9690    1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957    0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -1.2184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1117    0.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287   -0.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0389   -0.5912    0.0000 H   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  2  0  0  0  0
  2 18  2  0  0  0  0
 25  3  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  6  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05804

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CZWCKYRVOZZJNM-USOAJAOKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.85761504519594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
368.165744696

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28O5S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
3.416690823333334

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
368.488

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.957705855662745

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3632754765266997

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4756492107864165

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
94.6507

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05804

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
dehydroepiandrosterone sulfate

$$$$


definition_checksum: 01643307b0b2e0ba19b25ace7f55fce7
format: sdf
definition:
  Mrv0541 02231218132D          

 32 36  0  0  1  0            999 V2000
    2.4713   -2.0911    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.5351    3.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768    1.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786    2.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9953    3.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    0.8842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470   -1.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220    1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727    2.1272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8075    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220    0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    1.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -1.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943    2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8049   -1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    2.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -2.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5017    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
 16  3  1  1  0  0  0
  4 19  2  0  0  0  0
  5 27  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 20 26  1  0  0  0  0
 20 28  2  0  0  0  0
 21 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05806

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C(CC[Si](C)(C)C)C4=CC=CC=C4N=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3/t25-/m0/s1

> <INCHI_KEY>
InChIKey=POADTFBBIXOWFJ-VWLOTQADSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.96492549102905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
448.181833927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H28N2O4Si

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-19-ethyl-19-hydroxy-10-[2-(trimethylsilyl)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
2.4040000000000017

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
448.5863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.710531162438942

> <JCHEM_PKA_STRONGEST_BASIC>
3.8613060089256854

> <JCHEM_POLAR_SURFACE_AREA>
79.73

> <JCHEM_REFRACTIVITY>
120.04769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19S)-19-ethyl-19-hydroxy-10-[2-(trimethylsilyl)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05806

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BNP 1350

$$$$


definition_checksum: 08f9adc260de8db2fd6e258a21637450
format: sdf
definition:
  Mrv0541 02231218132D          

 17 16  0  0  1  0            999 V2000
    4.5080    2.2688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 O   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
    3.0791   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 N   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
    5.2224   -0.6188    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
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    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
  1 14  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 13  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 16  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05817

> <SMILES>
CNC(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)

> <INCHI_KEY>
InChIKey=PVCULFYROUOVGJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.651419498537226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
307.00633966

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14ClN3O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[N-(2-chloroethyl)methanesulfonamido]-1-methanesulfonyl-3-methylurea

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.8627553253333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
307.775

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865650662735352

> <JCHEM_POLAR_SURFACE_AREA>
103.85999999999999

> <JCHEM_REFRACTIVITY>
61.91310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[N-(2-chloroethyl)methanesulfonamido]-1-methanesulfonyl-3-methylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05817

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VNP 40101M

$$$$


definition_checksum: 863c4268690aa61a0584ee92f238ed61
format: sdf
definition:
  Mrv0541 02231218142D          

 22 23  0  0  0  0            999 V2000
    1.6500   -0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.4438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.8563    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
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  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  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05824

> <SMILES>
CSC1=CC(\N=C(/N)N(C)C2=CC(SC)=CC=C2)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)

> <INCHI_KEY>
InChIKey=JHVHEDNLONERHY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.4946740331025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
351.063066678

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18ClN3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-2-[2-chloro-5-(methylsulfanyl)phenyl]-1-methyl-1-[3-(methylsulfanyl)phenyl]guanidine

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.794414239333333

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MASS>
351.917

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.509492190554592

> <JCHEM_POLAR_SURFACE_AREA>
41.62

> <JCHEM_REFRACTIVITY>
103.02279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-[2-chloro-5-(methylsulfanyl)phenyl]-1-methyl-1-[3-(methylsulfanyl)phenyl]guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05824

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CNS-5161

$$$$


definition_checksum: 4a8ff830b35f3ae9a7c457af46a5c5d9
format: sdf
definition:
  Mrv0541 02231218142D          

 21 24  0  0  1  0            999 V2000
    7.1353    1.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -1.3891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8790   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1165   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  6  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 16  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05830

> <SMILES>
C[C@@H]1CC2=CC(=O)CCC2C2CCC3(C)C(O)CCC3C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-18,21H,3-9H2,1-2H3/t11-,14?,15?,16?,17?,18?,19?/m1/s1

> <INCHI_KEY>
InChIKey=YSGQGNQWBLYHPE-BRIGUCEYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.92654033686004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R)-14-hydroxy-9,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
3.3523952740000014

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
288.4244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.615387699038855

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.377699196299606

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839351313086893

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.5033

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R)-14-hydroxy-9,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05830

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
7a-methyl-19-nortestosterone

$$$$


definition_checksum: 725d934cf9f2435ebbb48be18fc72230
format: sdf
definition:
  Mrv0541 02231218142D          

 19 19  0  0  1  0            999 V2000
    0.0000    3.0809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.8435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    3.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    1.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    3.8435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    5.0810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    6.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290    3.0185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9040    3.0185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9839    2.2339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3165    1.7490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3165    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    5.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  2  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
 11  4  1  1  0  0  0
 12  5  1  6  0  0  0
 13  6  1  6  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05837

> <SMILES>
Cl.NC1=NC(=S)N(C=C1)[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O5S.ClH/c10-5-1-2-12(8(18)11-5)9(16)7(15)6(14)4(3-13)17-9;/h1-2,4,6-7,13-16H,3H2,(H2,10,11,18);1H/t4-,6-,7+,9-;/m1./s1

> <INCHI_KEY>
InChIKey=RCWYXGAOCMUXHG-ZXBIKLPVSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.58955448196801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
311.03426897

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14ClN3O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidine-2-thione hydrochloride

> <JCHEM_LOGP>
-2.289404164333333

> <JCHEM_MASS>
311.743

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.529382936853157

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.269134492994219

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6206449125101975

> <JCHEM_POLAR_SURFACE_AREA>
131.77

> <JCHEM_REFRACTIVITY>
64.8855

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05837

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OSI-7836

$$$$


definition_checksum: c04aa1f4d51c09e7a56ff3b52bd6eea8
format: sdf
definition:
  Mrv0541 02231218142D          

 32 35  0  0  1  0            999 V2000
    8.1546   -2.3680    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9366   -0.1336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    1.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494   -0.0205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0638    0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888    0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4032   -0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6318   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1441    0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1686   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8646   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326   -1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   -2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456   -1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776   -1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  1  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  2  0  0  0  0
 12 22  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 24  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05838

> <SMILES>
CC(C)NC(=O)C[C@H]1CCCN(C(=O)C2=C(Cl)C=C(C=C2)N2CCCC2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)/t19-/m1/s1

> <INCHI_KEY>
InChIKey=INGXCNVWWKKWOO-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.91588425978299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
453.21830499

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H32ClN3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5R)-1-{[2-chloro-4-(pyrrolidin-1-yl)phenyl]carbonyl}-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]-N-(propan-2-yl)acetamide

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.5775709560000015

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
454.004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.809231808652033

> <JCHEM_PKA_STRONGEST_BASIC>
1.5723583536326466

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
130.69470000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5R)-1-{[2-chloro-4-(pyrrolidin-1-yl)phenyl]carbonyl}-2,3,4,5-tetrahydro-1-benzazepin-5-yl]-N-isopropylacetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05838

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OPC-51803

$$$$


definition_checksum: 59bdc11dc3723c11a276b32fa63226f9
format: sdf
definition:
  Mrv0541 02231218142D          

 12 12  0  0  0  0            999 V2000
    3.7934    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    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
    3.0790   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  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
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05855

> <SMILES>
CNCC\C=C\C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+

> <INCHI_KEY>
InChIKey=JUOSGGQXEBBCJB-GORDUTHDSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.236156047953692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
162.115698458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(3E)-4-(pyridin-3-yl)but-3-en-1-yl]amine

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.212499097

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MASS>
162.2316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.47250780200123

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
52.222699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rivanicline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05855

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TC-2403-12

$$$$


definition_checksum: c827af8a44a11c383946e35e5c021080
format: sdf
definition:
  Mrv0541 02231218142D          

 13 14  0  0  0  0            999 V2000
    2.8075   -1.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.0143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05861

> <SMILES>
NC(=O)C1=CC2=CC=CC=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O/c11-10(13)8-5-7-3-1-2-4-9(7)12-6-8/h1-6H,(H2,11,13)

> <INCHI_KEY>
InChIKey=BLTDCIWCFCUQCB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.641187747412882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
172.063662888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
quinoline-3-carboxamide

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.9815407656666668

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
172.1833

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.809384194387441

> <JCHEM_PKA_STRONGEST_BASIC>
3.0367980236136733

> <JCHEM_POLAR_SURFACE_AREA>
55.980000000000004

> <JCHEM_REFRACTIVITY>
49.057700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-quinolinecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05861

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TASQ

$$$$


definition_checksum: 973dde47c5aa550609218afb61b7a031
format: sdf
definition:
  Mrv0541 02231218142D          

 31 33  0  0  1  0            999 V2000
    4.6185   -2.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -0.9298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6350   -1.3423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2060   -1.3423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -2.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9205   -0.1048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0475   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.3077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3495   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    2.7828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7784    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489   -0.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 10  2  1  1  0  0  0
  2 14  1  0  0  0  0
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  3 21  1  0  0  0  0
 16  4  1  6  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
  6 28  2  0  0  0  0
  7 22  1  0  0  0  0
 26  7  1  1  0  0  0
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 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05864

> <SMILES>
[H][C@@]1([C@H](OC)[C@@H](CC[C@]11CO1)OC(=O)N[C@H](C(C)C)C(N)=O)[C@@]1(C)O[C@@H]1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/m1/s1

> <INCHI_KEY>
InChIKey=QBDVVYNLLXGUGN-XGTBZJOHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.28036018630002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
424.257336894

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H36N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl N-[(1R)-1-carbamoyl-2-methylpropyl]carbamate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.0686739583333322

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
424.531

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.484526673074392

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.445682278098559

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5960804425701274

> <JCHEM_POLAR_SURFACE_AREA>
115.71

> <JCHEM_REFRACTIVITY>
110.4254

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl N-[(1R)-1-carbamoyl-2-methylpropyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05864

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PPI-2458

$$$$


definition_checksum: e5eaefa66ab7d4026c737c8af1496917
format: sdf
definition:
  Mrv0541 02231218142D          

 57 63  0  0  1  0            999 V2000
    9.4402   -1.8405    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848   -1.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876    0.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482   -1.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256   -3.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839   -2.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0013   -1.1196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9084   -1.7636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16 20  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 56  1  1  0  0  0
 19 26  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 34 39  1  0  0  0  0
 34 42  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 43  2  0  0  0  0
 39 45  1  0  0  0  0
 40 41  1  0  0  0  0
 42 44  1  0  0  0  0
 43 46  1  0  0  0  0
 44 48  1  0  0  0  0
 45 47  2  0  0  0  0
 46 49  2  0  0  0  0
 47 49  1  0  0  0  0
 48 50  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05868

> <SMILES>
COC1=CC2=C(C=C1)C(O[C@H]1CN3C(=O)[C@H](CCCCC\C=C/[C@]4([H])C[C@@]4(C(O)=O)NC(=O)[C@]3([H])C1)NC(=O)OC1CCCC1)=CC(=N2)C1=CSC(NC(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1

> <INCHI_KEY>
InChIKey=PJZPDFUUXKKDNB-KNINVFKUSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
82.307832511811

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
774.341083296

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H50N6O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,6S,14S,18R)-14-{[(cyclopentyloxy)carbonyl]amino}-18-[(7-methoxy-2-{2-[(propan-2-yl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-carboxylic acid

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
5.3209144300112445

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MASS>
774.925

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.312857670274653

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.730887571129559

> <JCHEM_PKA_STRONGEST_BASIC>
2.372118126345032

> <JCHEM_POLAR_SURFACE_AREA>
181.30999999999997

> <JCHEM_REFRACTIVITY>
204.13029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,6S,14S,18R)-14-{[(cyclopentyloxy)carbonyl]amino}-18-({2-[2-(isopropylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl}oxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05868

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BILN 2061

$$$$


definition_checksum: 289e6dafb21e3e2ad5776ea7118c6aef
format: sdf
definition:
  Mrv0541 02231218142D          

  8  7  0  0  0  0            999 V2000
    3.0788    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    1.0312    0.0000 O   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
    1.6498    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
    4.5076    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05869

> <SMILES>
CCOC(=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3

> <INCHI_KEY>
InChIKey=XXRCUYVCPSWGCC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.391231075863539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
116.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-oxopropanoate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.8019092973333335

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MASS>
116.1152

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.902741432171045

> <JCHEM_PKA_STRONGEST_BASIC>
-7.733586933688887

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
27.507399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-oxopropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05869

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CTI-01

$$$$


definition_checksum: 44b09f6d4038399e543768cd05e1a0e2
format: sdf
definition:
  Mrv0541 02231218142D          

 22 23  0  0  0  0            999 V2000
    5.9369   -2.9035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.3965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639    2.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035    1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
 10 19  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05871

> <SMILES>
CC(C)=CCOC1=C(Cl)C=CC(NC(=S)C2=C(C)OC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)

> <INCHI_KEY>
InChIKey=YZHIXLCGPOTQNB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.48404406700948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
335.074677222

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18ClNO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
5.102426549666667

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
335.848

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.848623287277483

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7631973078125855

> <JCHEM_POLAR_SURFACE_AREA>
34.4

> <JCHEM_REFRACTIVITY>
97.63170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05871

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
UC-781

$$$$


definition_checksum: 8e548d12108bb52176fd3baf0f93a278
format: sdf
definition:
  Mrv0541 02231218142D          

 29 31  0  0  0  0            999 V2000
    2.4751   -1.8357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1807   -0.1856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992   -0.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628    1.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.0106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045    1.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05884

> <SMILES>
CNC(=O)C1=C(OC2=CC(NS(C)(=O)=O)=C(OC(C)C)C=C12)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN2O5S/c1-11(2)27-17-9-14-16(10-15(17)23-29(4,25)26)28-19(18(14)20(24)22-3)12-5-7-13(21)8-6-12/h5-11,23H,1-4H3,(H,22,24)

> <INCHI_KEY>
InChIKey=VBRUONUESYTIDA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.83432421150153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
420.115520687

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21FN2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-fluorophenyl)-6-methanesulfonamido-N-methyl-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
1.9054648946666661

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
420.455

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.780975697207364

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.048709354658288

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6599634697643793

> <JCHEM_POLAR_SURFACE_AREA>
97.64

> <JCHEM_REFRACTIVITY>
106.41810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-fluorophenyl)-5-isopropoxy-6-methanesulfonamido-N-methyl-1-benzofuran-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05884

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
HCV-086

$$$$


definition_checksum: 5fbc41b7857f7ec2af988e5f25e7dfed
format: sdf
definition:
  Mrv0541 02231218142D          

 16 16  0  0  1  0            999 V2000
    2.0322    2.8382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    2.2570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.7496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7465   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  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
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  6  0  0  0
  9 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05885

> <SMILES>
CC[C@H](N1C[C@@H](CC1=O)C=C(F)F)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14F2N2O2/c1-2-7(10(13)16)14-5-6(3-8(11)12)4-9(14)15/h3,6-7H,2,4-5H2,1H3,(H2,13,16)/t6-,7+/m1/s1

> <INCHI_KEY>
InChIKey=ANWPENAPCIFDSZ-RQJHMYQMSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.100596419486795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
232.102334112

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14F2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanamide

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.09109749533333311

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
232.2272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.66271819506542

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7464504908751767

> <JCHEM_POLAR_SURFACE_AREA>
63.400000000000006

> <JCHEM_REFRACTIVITY>
64.32560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
seletracetam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05885

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
UCB 44212

$$$$


definition_checksum: 0af080c8ed1245849bc38954447b33db
format: sdf
definition:
  Mrv0541 02231218142D          

 10  8  0  0  0  0            999 V2000
    1.7795    3.8451    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    5.9077    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    0.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    1.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    1.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05891

> <SMILES>
Cl.Cl.NCCC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H

> <INCHI_KEY>
InChIKey=PPZMYIBUHIPZOS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.984352615547957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
183.033002781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11Cl2N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1H-imidazol-5-yl)ethan-1-amine dihydrochloride

> <JCHEM_LOGP>
-1.0394949083333334

> <JCHEM_MASS>
184.067

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.50167343101393

> <JCHEM_PKA_STRONGEST_BASIC>
9.789627652842823

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
32.2291

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(3H-imidazol-4-yl)ethanamine dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05891

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
HD-O

$$$$


definition_checksum: def6277dff93e1e6d818fa5751d28db5
format: sdf
definition:
  Mrv0541 02231218142D          

 27 31  0  0  1  0            999 V2000
    5.5786    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    1.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2847   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9869    0.3771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4012   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5264   -2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9869    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7  4  1  6  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  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
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06090

> <SMILES>
O=C(N[C@H]1C2CCN(CC2)[C@H]1CC1=CN=CC=C1)C1=CC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21-/m0/s1

> <INCHI_KEY>
InChIKey=OXKRFEWMSWPKKV-RXVVDRJESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.15179246449064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
361.179026995

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.3575646679999998

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
361.4369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.570994659260709

> <JCHEM_PKA_STRONGEST_BASIC>
7.436441113180631

> <JCHEM_POLAR_SURFACE_AREA>
58.370000000000005

> <JCHEM_REFRACTIVITY>
103.60290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06090

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TC-5619

$$$$


definition_checksum: ec5284f66b5432df0681ae0303dc75b9
format: sdf
definition:
  Mrv0541 10071310452D          

 10 11  0  0  0  0            999 V2000
    6.8474   -9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6724   -9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274   -9.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600   -8.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926   -9.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850  -10.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -8.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336   -9.5982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885  -10.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955  -10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06554

> <SMILES>
O=C1NOC2=C1CCNC2

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)

> <INCHI_KEY>
InChIKey=ZXRVKCBLGJOCEE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.307674337817524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
140.05857751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H,3H,4H,5H,6H,7H-[1,2]oxazolo[5,4-c]pyridin-3-one

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-2.041288802239942

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MASS>
140.1399

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.117348733353269

> <JCHEM_PKA_STRONGEST_BASIC>
8.853885805526904

> <JCHEM_POLAR_SURFACE_AREA>
50.36

> <JCHEM_REFRACTIVITY>
35.4973

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gaboxadol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06554

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Gaboxadol

> <SYNONYMS>
4,5,6,7-tetrahydroisoxazolo(5,4-c)pyridin-3-ol; THIP

$$$$


definition_checksum: d62db170ccd2f6662c7888521c0d5873
format: sdf
definition:
  Mrv0541 02231218172D          

 46 50  0  0  1  0            999 V2000
    5.6617   -2.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0237    0.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3189   -0.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522   -0.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -1.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -0.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3960   -0.9381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1103   -0.5256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6815   -0.5256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1103    0.2993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9309   -0.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8476    0.7402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9243   -1.8029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5950    0.3165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4092   -1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6815    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8476   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3960    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5950   -0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1527   -2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0209    1.5766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1664   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9262   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3925   -1.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2238    0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9373   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777   -1.8089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3845   -0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3126   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5680   -2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7431   -2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654    2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7155    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596    2.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -2.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051   -2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -0.1957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052    0.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3098    1.1226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9269   -2.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 29  1  1  1  0  0  0
  1 37  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  2  0  0  0  0
  4 37  2  0  0  0  0
  5 42  1  0  0  0  0
  6 42  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  1  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 43  1  6  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 44  1  1  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 28  1  1  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 45  1  6  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 46  1  6  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 14 31  1  1  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 21 29  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 27  1  0  0  0  0
 22 34  1  6  0  0  0
 23 30  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06581

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1

> <INCHI_KEY>
InChIKey=YJEJKUQEXFSVCJ-WRFMNRASSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
67.99968200013582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
584.407689524

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H56O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-[(3-carboxy-3,3-dimethylpropanoyl)oxy]-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
8.004727817666666

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MASS>
584.8262

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.877699154043393

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.159329401567933

> <JCHEM_PKA_STRONGEST_BASIC>
-7.054463660661719

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
161.7458

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-[(3-carboxy-3,3-dimethylpropanoyl)oxy]-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06581

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bevirimat

$$$$


definition_checksum: 861288e7fdbc5fc14290fe331d132ff5
format: sdf
definition:
  Mrv0541 02231218172D          

 23 23  0  0  1  0            999 V2000
    6.3321    0.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419   -2.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5979   -1.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    2.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    1.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    0.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -1.2743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    0.3147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5474   -0.1702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2125   -0.1702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925   -0.9548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4675   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774   -1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090    2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235    1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
 11  6  1  1  0  0  0
  6 22  2  0  0  0  0
  7 22  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06614

> <SMILES>
CCC(CC)C(NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1N=C(N)N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12?,13+/m0/s1

> <INCHI_KEY>
InChIKey=XRQDFNLINLXZLB-GKWMMFDUSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.15911106213088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
328.211055404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H28N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4R)-4-[(diaminomethylidene)amino]-3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-2.175491895647431

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
328.4072

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.564840498537315

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.18357855087516

> <JCHEM_PKA_STRONGEST_BASIC>
11.697890705120244

> <JCHEM_POLAR_SURFACE_AREA>
151.03

> <JCHEM_REFRACTIVITY>
84.16760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
peramivir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06614

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Peramivir

$$$$


definition_checksum: 5d6929abfd7fc4ac0398dccaf40f58ed
format: sdf
definition:
  Mrv0541 02241213002D          

 19 20  0  0  0  0            999 V2000
   -2.0265   -4.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -4.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -5.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -4.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286   -3.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -3.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -3.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -5.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -3.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -2.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296   -2.6300    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  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  9  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
  4  5  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06726

> <SMILES>
CCC1=CC=CC2=C1OC(=C2)C(O)CNC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3

> <INCHI_KEY>
InChIKey=SSEBTPPFLLCUMN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.878717881979703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
261.172878985

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-ol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.9923339300000005

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
261.3593

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.056744569508108

> <JCHEM_PKA_STRONGEST_BASIC>
9.237506760755926

> <JCHEM_POLAR_SURFACE_AREA>
45.400000000000006

> <JCHEM_REFRACTIVITY>
77.43490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bufuralol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06726

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Bufuralol

$$$$


name: 4541
definition_checksum: 9058390f8e53e761bf8b552bbf7e9058
format: sdf
definition:
4541
  Mrv0541 02241213002D          

 21 22  0  0  1  0            999 V2000
    4.9509    3.5063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    2.6813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    2.6813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6188    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   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    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
    4.9509   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06731

> <SMILES>
NCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2

> <INCHI_KEY>
InChIKey=WIQRCHMSJFFONW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.12837068078571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
295.118398754

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16F3NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-amino-1-phenylpropoxy)-4-(trifluoromethyl)benzene

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.740639149666666

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MASS>
295.2995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.767873558652434

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
75.59290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-amino-1-phenylpropoxy)-4-(trifluoromethyl)benzene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06731

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Seproxetine

> <SYNONYMS>
(S)-norfluoxetine

> <SALTS>
Seproxetine Hydrochloride

$$$$


definition_checksum: f4276b4fb684b289a5eed2338d5c0f7e
format: sdf
definition:
  Mrv0541 07241320172D          

 11 11  0  0  0  0            999 V2000
   -0.7661    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4805    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7661    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0516    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    2.8875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1950    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  6 11  1  4  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08831

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

> <INCHI_IDENTIFIER>
InChI=1/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/s2

> <INCHI_KEY>
InChIKey=PMMURAAUARKVCB-PHUJZJCSNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.289794220314045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
164.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-2.031901155

> <ALOGPS_LOGS>
0.78

> <JCHEM_MASS>
164.1565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.16834609748678

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.294304229799053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9809323333536977

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.412699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-deoxy-D-glucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08831

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
2-deoxyglucose

> <SYNONYMS>
2-Deoxy-D-glucose

$$$$


name: 110221-27-7.mol
definition_checksum: d83cf072a754d0616c5f02eb5db4b0e9
format: sdf
definition:
110221-27-7.mol
  Mrv0541 06051315482D          

 33 34  0  0  0  0            999 V2000
    1.8832    0.8598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7020    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    1.2536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    0.7974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -0.5985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325   -1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.1111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2534   -1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -0.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567   -0.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    0.1189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9416   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017   -1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996   -1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    0.1307    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08836

> <SMILES>
Cl.CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CS[C@@H](CN(CC(O)=O)C1=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1/C23H28N2O5S2.ClH/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27;/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27);1H/t17-,18-,20-;/s2

> <INCHI_KEY>
InChIKey=XDDQNOKKZKHBIX-ZXTPIAIONA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.28480295353984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
512.120641135

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H29ClN2O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,6R)-6-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl]acetic acid hydrochloride

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.0427770619041414

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MASS>
513.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.877209787584375

> <JCHEM_PKA_STRONGEST_BASIC>
5.143176481174263

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000003

> <JCHEM_REFRACTIVITY>
124.09989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,6R)-6-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl]acetic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08836

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Temocapril

> <SYNONYMS>
Temocaprilum

> <BRANDS>
Acecol

> <SALTS>
Temocapril Hydrochloride

$$$$


definition_checksum: 85120fa3df87feb54391ba0cc50c1236
format: sdf
definition:
  Mrv0541 07081319552D          

  9  8  0  0  0  0            999 V2000
   -5.4214    2.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    2.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    1.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    1.1196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08838

> <SMILES>
NCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)

> <INCHI_KEY>
InChIKey=QYPPJABKJHAVHS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.11748988133914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
130.121846468

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H14N4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-aminobutyl)guanidine

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.1788910146666667

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
130.1915

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.605114263747222

> <JCHEM_POLAR_SURFACE_AREA>
87.91999999999999

> <JCHEM_REFRACTIVITY>
48.093199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
agmatine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08838

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Agmatine

> <SALTS>
Agmatine sulfate

$$$$


definition_checksum: aa3fc6ed83423317f6f9c4001dd37ab9
format: sdf
definition:
  Mrv0541 08261309482D          

 12 13  0  0  0  0            999 V2000
    1.4437    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    2.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    0.7588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    1.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 11  2  0  0  0  0
  5 12  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08844

> <SMILES>
O=C1NC2=C(N1)C(=O)NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

> <INCHI_KEY>
InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.614018785479896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
168.028340014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.5441929356666664

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
168.1103

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.466594660175037

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.614509109870549

> <JCHEM_PKA_STRONGEST_BASIC>
-6.523072814055975

> <JCHEM_POLAR_SURFACE_AREA>
99.32999999999998

> <JCHEM_REFRACTIVITY>
45.6286

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08844

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Uric Acid

> <SYNONYMS>
7,9-dihydro-1H-purine-2,6,8(3H)-trione

$$$$


definition_checksum: c3e229ea656c6471c443fb2deda2244f
format: sdf
definition:
  Mrv0541 07151321182D          

 22 25  0  0  0  0            999 V2000
   -3.6536    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9391    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  1  1  0  0  0  0
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 10  9  2  0  0  0  0
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  3 21  1  0  0  0  0
  8  7  1  0  0  0  0
 16 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08846

> <SMILES>
OC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

> <INCHI_KEY>
InChIKey=AFSDNFLWKVMVRB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.33930428362754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
302.006267168

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H6O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.315922418

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
302.1926

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.223512033465745

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.538315807620176

> <JCHEM_PKA_STRONGEST_BASIC>
-4.79589214812241

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
70.60760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ellagic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08846

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ellagic Acid

$$$$


definition_checksum: 3ecafcb2fe9115fce66679f539c010fa
format: sdf
definition:
  Mrv0541 07011309572D          

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   -1.9152    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -0.6790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    2.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    1.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    3.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -2.1509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4862   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 15 13  2  0  0  0  0
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 20 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08915

> <SMILES>
CO[C@@H](CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C2=C1SC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/s2

> <INCHI_KEY>
InChIKey=DAYKLWSKQJBGCS-RNZRUAGMNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.39926409702852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
437.129693541

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H23NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.755157585000002

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
437.508

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.302100051491974

> <JCHEM_PKA_STRONGEST_BASIC>
0.9328586693725823

> <JCHEM_POLAR_SURFACE_AREA>
81.79000000000002

> <JCHEM_REFRACTIVITY>
127.7638

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aleglitazar

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08915

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Aleglitazar

$$$$


name: 40279-98-9.mol
definition_checksum: e1fff54cbc93ce0fda1324c3c3f68321
format: sdf
definition:
40279-98-9.mol
  Mrv0541 08271314552D          

 30 33  0  0  0  0            999 V2000
   -1.7862    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
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 27 30  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08919

> <SMILES>
CC(=O)OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3/b20-6-

> <INCHI_KEY>
InChIKey=OXAUOBQMCDIVPQ-IOXNKQMXSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.79477463365309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
442.148176515

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H27ClN2O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{3-[(9Z)-2-chloro-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethyl acetate

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.664109340333333

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MASS>
443.001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.24936212151883

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
136.1518

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{3-[(9Z)-2-chlorothioxanthen-9-ylidene]propyl}piperazin-1-yl)ethyl acetate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08919

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Zuclopenthixol acetate

> <BRANDS>
Ciatyl-Z Acuphase; Cisordinol Acutard; Clopixol-Acuphase

$$$$


definition_checksum: c277236d45c3ed5359fb1e727e50b00c
format: sdf
definition:
 
  Mrv0541 08291315522D          
 
 38 41  0  0  0  0            999 V2000
    7.1946  -12.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946  -13.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9475  -13.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6586  -12.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9475  -11.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3697  -13.4272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1227  -13.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1227  -12.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3697  -11.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8338  -13.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5448  -13.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5448  -12.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8338  -11.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3697  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1227  -10.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1227   -9.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8338   -9.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5448   -9.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559   -9.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2559   -8.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5448   -7.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8338   -8.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0089   -7.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7200   -8.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4311   -7.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2978  -11.7540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1840   -8.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8533   -7.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840   -9.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643   -8.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3173   -7.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0284   -8.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7395   -7.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4924   -8.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2035   -7.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9146   -8.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6675   -7.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08920

> <SMILES>
CCCCCCCCCC(=O)OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13-

> <INCHI_KEY>
InChIKey=QRUAPADZILXULG-WKIKZPBSSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
66.3116116500252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
554.273377027

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H43ClN2O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{3-[(9Z)-2-chloro-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethyl decanoate

> <ALOGPS_LOGP>
7.46

> <JCHEM_LOGP>
8.476625842333334

> <ALOGPS_LOGS>
-7.21

> <JCHEM_MASS>
555.214

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.238266026131491

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
172.98569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{3-[(9Z)-2-chlorothioxanthen-9-ylidene]propyl}piperazin-1-yl)ethyl decanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08920

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Zuclopenthixol decanoate

> <SYNONYMS>
cis(Z)-4-[3-(2-chlorothioxanthen-9-ylidene)propyl]-1- piperazineethanol decanoate; Clopixol Depot; Decanoic acid, 2-(4-(3-(2-chloro-9H-thioxanthen-9-ylidene)propyl)-1-piperazinyl)ethyl ester, (Z)-; UNII-TSS9KIZ5O; Zuclopenthixol; Zuclopenthixol; Zuclopenthixoldecanoat; Zuclopenthixoli decanoas; Zuclopenthixolum; Zuclopentixol

> <BRANDS>
Ciatyl-z Depot; Cisordinol Depot; CLOPIXOL® DEPOT

$$$$


name: 466
definition_checksum: e4589a6f51ed1806904de0afe0dfc5a6
format: sdf
definition:
466
  Mrv0541 02231214422D          

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    3.4066    9.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8433    9.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3520    1.3663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9194    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854   10.8281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5651    8.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252    4.2748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9194   10.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329   11.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   12.3053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8130    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169   10.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5252   13.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8317    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    3.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544   11.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 31  1  0  0  0  0
  4 25  1  0  0  0  0
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 17  5  1  1  0  0  0
  6 27  1  0  0  0  0
  6 36  1  0  0  0  0
 20  7  1  1  0  0  0
  8 30  1  0  0  0  0
  8 38  1  0  0  0  0
  9 31  2  0  0  0  0
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 30 32  1  0  0  0  0
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 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00466

> <SMILES>
[H][C@@]12OC(=O)[C@@]34OC3C[C@@](O)(C3[C@@H](C1OC3=O)C(C)=C)[C@@]24C.[H][C@@]12C[C@@]3(O)C4[C@@H](C(OC4=O)[C@@]4([H])OC(=O)[C@]1(O2)[C@@]34C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7?,8?,9-,13-,14-,15+;6?,7-,8?,9?,10+,13+,14+,15-/m10/s1

> <INCHI_KEY>
InChIKey=VJKUPQSHOVKBCO-ZTYBEOBUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.53476726117275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
602.199941174

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H34O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S,8S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione; (1R,5S,8S,13R,14R)-1-hydroxy-13-methyl-14-(prop-1-en-2-yl)-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione

> <JCHEM_LOGP>
-1.0787521719999993

> <JCHEM_MASS>
602.5832

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.97242373417302

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.596322447809218

> <JCHEM_PKA_STRONGEST_BASIC>
-2.822292376099419

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
68.2899

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S,8S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione; (1R,5S,8S,13R,14R)-1-hydroxy-13-methyl-14-(prop-1-en-2-yl)-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00466

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Picrotoxin

> <SYNONYMS>
cocculin

$$$$


name: 1134
definition_checksum: 54085a4b78434c9f55b351558aec4de4
format: sdf
definition:
1134
  Mrv0541 02231215162D          

 30 33  0  0  1  0            999 V2000
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  1 21  2  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 19 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 26 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01134

> <SMILES>
CC(C)(C)C(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3

> <INCHI_KEY>
InChIKey=VVOIQBFMTVCINR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.32111171867857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
414.277009704

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H38O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
5.572018192333333

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MASS>
414.5775

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.09312025341401

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.186235291232776

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814977414262309

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
117.26139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl 2,2-dimethylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01134

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Desoxycorticosterone Pivalate

$$$$


name: 1527
definition_checksum: a4c3d3b7a66d0caac1c0ac1bbf4aa90a
format: sdf
definition:
1527
  Mrv0541 02231215322D          

 12 12  0  0  0  0            999 V2000
    1.6500   -0.2558    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3943    0.0000 N   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
    3.0791    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.3645   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01527

> <SMILES>
CC(C)(N)CC1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6H,7,12H2,1-2H3

> <INCHI_KEY>
InChIKey=HXCXASJHZQXCKK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.860647881343745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
183.08147716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14ClN

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-chlorophenyl)-2-methylpropan-2-amine

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.688871826333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
183.678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.16457355665561

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
53.14820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clortermine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01527

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clortermine

> <BRANDS>
Voranil

$$$$


definition_checksum: a65539c34defbd8b20758eecda1e2701
format: sdf
definition:
  Mrv0541 02231215362D          

 18 19  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  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  6  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01629

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1

> <INCHI_KEY>
InChIKey=FHIDNBAQOFJWCA-UAKXSSHOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.90499326475252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
262.060114299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11FN2O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.2157992316666664

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MASS>
262.1918

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.619446937973581

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.674214822393993

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980299648796752

> <JCHEM_POLAR_SURFACE_AREA>
119.32999999999998

> <JCHEM_REFRACTIVITY>
52.768499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-fluorouridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01629

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Fluorouridine

$$$$


definition_checksum: c0665dc751aaa7024f3986be59118c69
format: sdf
definition:
  Mrv0541 02231215362D          

 40 42  0  0  1  0            999 V2000
   -5.1711    6.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    6.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0789   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 33 24  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01630

> <SMILES>
CCCCCC1=CC=C(C=C1)C(=O)NC1=CC=C(C=C1)S(=O)(=O)N(CCN1CCOCC1)[C@H](C(C)C)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1

> <INCHI_KEY>
InChIKey=YJNCFXPJICILOK-HHHXNRCGSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
63.92119967979753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
574.282505786

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H42N4O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl][2-(morpholin-4-yl)ethyl]sulfamoyl}phenyl)-4-pentylbenzamide

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
4.334472073666667

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
574.732

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.017134793537853

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.707746117677686

> <JCHEM_PKA_STRONGEST_BASIC>
5.1146935645851865

> <JCHEM_POLAR_SURFACE_AREA>
128.28

> <JCHEM_REFRACTIVITY>
157.24250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl][2-(morpholin-4-yl)ethyl]sulfamoyl}phenyl)-4-pentylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01630

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SC-74020

$$$$


name: NON
definition_checksum: ddd15a3e4a914329cc264b228d469b17
format: sdf
definition:
NON
  Mrv0541 02231215362D          

 12 11  0  0  0  0            999 V2000
    2.8556   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -0.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -1.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01631

> <SMILES>
CCCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3

> <INCHI_KEY>
InChIKey=IJXHLVMUNBOGRR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.66700375004227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
172.146329884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl nonanoate

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.2904961786666655

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
172.2646

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0239806136690355

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.6457

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl nonanoate (ester)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01631

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl Nonanoate (Ester)

$$$$


definition_checksum: d75a5ea4a977b269db5f74d9be795aca
format: sdf
definition:
  Mrv0541 02231215362D          

 22 22  0  0  1  0            999 V2000
   -1.7086    1.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5076    3.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8112    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -0.5495    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -1.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209   -0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.4340    1.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    2.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    1.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    2.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  5 14  1  1  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01632

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1

> <INCHI_KEY>
InChIKey=PQGCEDQWHSBAJP-TXICZTDVSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
27.45066097188743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
389.95181466

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H13O14P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-2.971134817666666

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MASS>
390.0696

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7797557893794034

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0892767445547737

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6809081734732274

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999998

> <JCHEM_REFRACTIVITY>
62.579600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]oxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01632

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Phosphoribosylpyrophosphoric Acid

$$$$


definition_checksum: 1c36219bbe09d9d2f3ac2620d736517e
format: sdf
definition:
  Mrv0541 02231215362D          

 34 36  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 12 17  1  1  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  CHG  1  24  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01633

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](F)[C@H]([O-])O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30FO15/c19-7-9(24)14(5(2-21)30-16(7)29)33-18-13(28)11(26)15(6(3-22)32-18)34-17-12(27)10(25)8(23)4(1-20)31-17/h4-18,20-28H,1-3H2/q-1/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1

> <INCHI_KEY>
InChIKey=HJNVNMBOOGFLMI-KLPSKQSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
45.9418122125814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
505.156873495

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C18H30FO15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-olate

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-5.5831187353333345

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MASS>
505.4202

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.920761389909197

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.976003176960603

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813858808886398

> <JCHEM_POLAR_SURFACE_AREA>
251.27999999999997

> <JCHEM_REFRACTIVITY>
109.60820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
FCT

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01633

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxy-2-Fluoro-B-D-Cellotrioside

$$$$


definition_checksum: 8acc3e2b8e7ce34054cd4300c97a2364
format: sdf
definition:
  Mrv0541 02231215362D          

 22 23  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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  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
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01634

> <SMILES>
N[C@@H](C[C@H]1C=C(NNC2=CC=CC=N2)C(O)=CC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6-9,17,20H,5,15H2,(H,16,18)(H,21,22)/t8-,9-/m0/s1

> <INCHI_KEY>
InChIKey=AZUQIXJQZOMXAS-IUCAKERBSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.85920250904117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
304.11715502

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(1S)-4-hydroxy-6-oxo-3-[2-(pyridin-2-yl)hydrazin-1-yl]cyclohexa-2,4-dien-1-yl]propanoic acid

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-5.038613810485161

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
304.3012

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.16360139730354

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6279293424377643

> <JCHEM_PKA_STRONGEST_BASIC>
9.64725051034928

> <JCHEM_POLAR_SURFACE_AREA>
137.57000000000002

> <JCHEM_REFRACTIVITY>
92.82099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-[(1S)-4-hydroxy-6-oxo-3-[2-(pyridin-2-yl)hydrazin-1-yl]cyclohexa-2,4-dien-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01634

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Oxy-4-Hydroxy-5-(2-Hydrazinopyridine)Phenylalanine

$$$$


