# compounds

definition_checksum: b0b3f5d2988cd6f74d6b61f7317a3b4b
format: sdf
definition:
  Mrv0541 02231218012D          

 22 24  0  0  1  0            999 V2000
    4.5574   -2.5932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5467    0.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -0.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    2.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197    0.3277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276   -3.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177    1.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    2.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548   -0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980   -0.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331   -1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -2.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04917

> <SMILES>
COC1=C(C=CC(N)=C1Cl)C(=O)NC1CCN2CCCC1C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H22ClN3O2/c1-22-15-11(4-5-12(18)14(15)17)16(21)19-13-6-8-20-7-2-3-10(13)9-20/h4-5,10,13H,2-3,6-9,18H2,1H3,(H,19,21)

> <INCHI_KEY>
InChIKey=YFUAYKVMQVBSNG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.46687495389146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
323.14005467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H22ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-{1-azabicyclo[3.3.1]nonan-4-yl}-3-chloro-2-methoxybenzamide

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.1421751009999999

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
323.818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.080192604348035

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.680444815936

> <JCHEM_PKA_STRONGEST_BASIC>
8.802014423031643

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
88.73840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-azabicyclo[3.3.1]nonan-4-yl}-3-chloro-2-methoxybenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04917

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Renzapride

$$$$


definition_checksum: b80e2ec0d68111f7f433dd3263e6953f
format: sdf
definition:
  Mrv0541 02231218012D          

 37 41  0  0  1  0            999 V2000
    7.5194   -0.7349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1576   -1.1438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478    1.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    1.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    2.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8048    2.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6604    0.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3944   -2.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701    0.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    0.5026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    0.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478   -0.9104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122   -2.0795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4648   -1.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1220   -0.3016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4663    0.2936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    0.3113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2338   -0.3224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0657   -0.3259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6976   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0657    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2897   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5194    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8048    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8048   -0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5194    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4452   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0274   -1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8247   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9458   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4034   -0.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 30  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 24  2  0  0  0  0
  4 27  2  0  0  0  0
  5 32  1  0  0  0  0
  6 32  2  0  0  0  0
  7 33  2  0  0  0  0
  8 13  2  0  0  0  0
 17  9  1  6  0  0  0
  9 22  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 10 28  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 19 12  1  1  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  2  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  6  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 28 29  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04918

> <SMILES>
[H][C@]12SCC(\C=C3/CCN([C@@H]4CCNC4)C3=O)=C(N1C(=O)[C@H]2NC(=O)C(\N=O)=C1\NSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,26H,1-4,6-7H2,(H2,21,24)(H,23,29)(H,32,33)/b8-5+,14-11-/t10-,12-,18-/m1/s1

> <INCHI_KEY>
InChIKey=LXLDMYXULSBRCX-HZEONMFJSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35856200484643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
534.110371856

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N8O6S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-{2-[(3Z)-5-amino-2,3-dihydro-1,2,4-thiadiazol-3-ylidene]-2-nitrosoacetamido}-8-oxo-3-{[(3E)-2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-4.779971791753138

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
534.569

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.188773616163273

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2815534161906466

> <JCHEM_PKA_STRONGEST_BASIC>
10.326997811273378

> <JCHEM_POLAR_SURFACE_AREA>
198.88999999999996

> <JCHEM_REFRACTIVITY>
151.19939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-7-{2-[(3Z)-5-amino-2H-1,2,4-thiadiazol-3-ylidene]-2-nitrosoacetamido}-8-oxo-3-{[(3E)-2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04918

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ceftobiprole

$$$$


definition_checksum: be9db4be97bc888cf5c66cc246dff357
format: sdf
definition:
  Mrv0541 02231218012D          

 26 27  0  0  0  0            999 V2000
    7.3659    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04924

> <SMILES>
COC1=C(OC)C=C(C=C1)C(=O)NCC1=CC=C(OCCN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)

> <INCHI_KEY>
InChIKey=QQQIECGTIMUVDS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.408699653475395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
358.18925733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4-dimethoxybenzamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.3176660186666673

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
358.4314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.71244888384878

> <JCHEM_PKA_STRONGEST_BASIC>
8.771536344476285

> <JCHEM_POLAR_SURFACE_AREA>
60.03000000000001

> <JCHEM_REFRACTIVITY>
102.05440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
itopride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04924

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Itopride

$$$$


definition_checksum: c2f2c17725deb5a825221026d3d901c3
format: sdf
definition:
  Mrv0541 02231218012D          

 12 12  0  0  0  0            999 V2000
    3.6020    1.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04926

> <SMILES>
CC1(C)CC(C)(C)CC(C)(N)C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N/c1-9(2)6-10(3,4)8-11(5,12)7-9/h6-8,12H2,1-5H3

> <INCHI_KEY>
InChIKey=OGZQTTHDGQBLBT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.661669410965636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
169.183049741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H23N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,3,5,5-pentamethylcyclohexan-1-amine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
2.628520767333332

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
169.307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.664651336791236

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
53.618599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neramexane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04926

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Neramexane

$$$$


definition_checksum: 5e894c6cc354e5fce5165d420d9b93ee
format: sdf
definition:
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04931

> <SMILES>
CCCC[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)N[C@@H](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/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1

> <INCHI_KEY>
InChIKey=UAHFGYDRQSXQEB-LEBBXHLNSA-N

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
171.62175718089463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_EXACT_MASS>
1645.836510475

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C78H111N21O19

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-{[(1S)-1-{[(1R)-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]hexanamido]butanoic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-8.175742629329518

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
1646.8452

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.421880729202014

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4690419761185036

> <JCHEM_PKA_STRONGEST_BASIC>
11.58460590719813

> <JCHEM_POLAR_SURFACE_AREA>
642.9799999999996

> <JCHEM_REFRACTIVITY>
434.3508000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(1S)-1-{[(1R)-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]hexanamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04931

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
EPT1647

$$$$


definition_checksum: 4901fb8d3e4375285d83fd2c95128c18
format: sdf
definition:
  Mrv0541 08221306362D          

 93 90  0  0  1  0            999 V2000
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   10.5228   -9.1092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2373   -8.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2373   -7.8715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5337   -7.4652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8191   -7.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2574   -9.1144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2574   -9.9395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9719  -10.3521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6864   -9.9395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6864   -9.1144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9719   -8.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428   -8.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119   -8.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428  -10.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1384  -10.3492    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4216   -9.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   -9.3617    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   11.9584   -7.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4132   -5.6492    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2463   -5.6492    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.6709   -7.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9719  -11.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714  -11.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763  -11.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8793  -12.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945  -12.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744  -10.3790    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.9458   -8.8993    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.0365   -5.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.7672   -5.6854    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.7706   -7.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137   -7.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282   -7.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9427   -7.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6571   -7.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3716   -7.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5150   -7.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2295   -7.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9439   -7.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8208   -9.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5353  -10.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2497   -9.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9642  -10.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6787   -9.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3932  -10.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1194  -11.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8338  -11.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1207  -11.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8351  -11.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5496  -11.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0891  -11.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8035  -11.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5180  -11.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2325  -11.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9469  -11.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6614  -11.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486  -11.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375  -11.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231  -11.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086  -11.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2348  -11.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  7 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
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 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 14 23  1  0  0  0  0
  1 23  1  1  0  0  0
  5 24  1  6  0  0  0
  4 25  1  6  0  0  0
  2 26  1  6  0  0  0
  3 27  1  1  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 27 60  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 36 38  2  0  0  0  0
  9 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 49 50  1  0  0  0  0
 36 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 28 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 87 88  1  0  0  0  0
 42 87  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
M  CHG  8  20  -1  22  -1  32  -1  33  -1  45   1  46   1  47   1  48   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04933

> <SMILES>
[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C66H126N2O19P2.4Na/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2;;;;/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78);;;;/q;4*+1/p-4/b26-25-;;;;/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-;;;;/m1..../s1

> <INCHI_KEY>
InChIKey=FEMINZOAAWPBPP-RHMAUSBNSA-J

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
152.46072215492447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
1400.770781456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C66H122N2Na4O19P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrasodium (2R,3R,4R,5S,6R)-4-(decyloxy)-5-hydroxy-6-({[(2R,3R,4R,5S,6R)-4-{[(3R)-3-methoxydecyl]oxy}-6-(methoxymethyl)-3-[(11Z)-octadec-11-enamido]-5-(phosphonatooxy)oxan-2-yl]oxy}methyl)-3-(3-oxotetradecanamido)oxan-2-yl phosphate

> <ALOGPS_LOGP>
7.81

> <JCHEM_LOGP>
15.499690143333332

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MASS>
1401.5835

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.294057442558287

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5545018652664759

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6385773419526517

> <JCHEM_POLAR_SURFACE_AREA>
304.95

> <JCHEM_REFRACTIVITY>
342.0777999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
59

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium (2R,3R,4R,5S,6R)-4-(decyloxy)-5-hydroxy-6-({[(2R,3R,4R,5S,6R)-4-{[(3R)-3-methoxydecyl]oxy}-6-(methoxymethyl)-3-[(11Z)-octadec-11-enamido]-5-(phosphonatooxy)oxan-2-yl]oxy}methyl)-3-(3-oxotetradecanamido)oxan-2-yl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04933

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Eritoran

$$$$


definition_checksum: 52926aed04701879c78dee508d736b50
format: sdf
definition:
  Mrv0541 02231218012D          

 65 70  0  0  1  0            999 V2000
    3.0693    0.4660    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    9.9568   -3.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7385   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4136    0.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331   -0.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    0.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075   -0.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786   -0.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3032   -3.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    3.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7253    2.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641    3.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    2.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    1.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4822    3.7801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8613   -1.7708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9271   -0.9484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2333   -2.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3921   -0.3203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4109   -2.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6686    0.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3395   -2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0567   -1.4949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1336    1.0850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7128    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7829   -2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3562    1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3116   -1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1994    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4919   -3.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -0.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574   -1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282   -0.4345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5201    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7371    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2154   -4.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4648    0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    2.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2089    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5859    3.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    3.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7371    3.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    2.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    3.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9066    3.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9250    0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615    3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724    4.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 19  2  1  6  0  0  0
  2 32  1  0  0  0  0
 18  3  1  1  0  0  0
 22  4  1  6  0  0  0
 24  5  1  6  0  0  0
  5 41  1  0  0  0  0
  6 44  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 39  1  0  0  0  0
  8 47  1  0  0  0  0
  9 32  2  0  0  0  0
 10 52  1  0  0  0  0
 10 56  1  0  0  0  0
 11 46  2  0  0  0  0
 12 54  1  0  0  0  0
 13 58  2  0  0  0  0
 14 64  2  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 57  2  3  0  0  0
 16 64  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  1  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  6  0  0  0
 21 24  1  0  0  0  0
 21 27  1  6  0  0  0
 22 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 29  1  1  0  0  0
 25 31  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 30 38  2  0  0  0  0
 31 40  2  0  0  0  0
 32 45  1  0  0  0  0
 39 46  1  0  0  0  0
 39 53  1  1  0  0  0
 40 55  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  2  0  0  0  0
 43 48  1  0  0  0  0
 43 50  2  0  0  0  0
 44 49  1  0  0  0  0
 44 59  2  0  0  0  0
 47 51  1  0  0  0  0
 48 52  2  0  0  0  0
 49 56  2  0  0  0  0
 50 54  1  0  0  0  0
 50 58  1  0  0  0  0
 51 54  2  0  0  0  0
 51 62  1  0  0  0  0
 52 57  1  0  0  0  0
 55 61  2  0  0  0  0
 56 60  1  0  0  0  0
 57 58  1  0  0  0  0
 59 63  1  0  0  0  0
 60 63  2  0  0  0  0
 61 64  1  0  0  0  0
 61 65  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04934

> <SMILES>
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(=NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C1=C2NC2=C(C=CC=C2O[Si](C)(C)C(C)(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C49H62N2O13Si/c1-23-17-15-18-24(2)47(58)51-38-42(56)34-33(37-45(38)62-31-19-16-20-32(36(31)50-37)64-65(13,14)48(8,9)10)35-44(28(6)41(34)55)63-49(11,46(35)57)60-22-21-30(59-12)25(3)43(61-29(7)52)27(5)40(54)26(4)39(23)53/h15-23,25-27,30,39-40,43,50,53-55H,1-14H3/b17-15+,22-21+,24-18-,51-38+/t23-,25+,26+,27+,30-,39-,40+,43+,49-/m0/s1

> <INCHI_KEY>
InChIKey=CRYHGQHDLPBRAY-CGRNWXITSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
95.8163928791389

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
914.402116613

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C49H62N2O13Si

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,11S,12R,13S,14R,15R,16R,17S,18S)-32-[(tert-butyldimethylsilyl)oxy]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.1^{4,7}.0^{5,36}.0^{26,35}.0^{28,33}]octatriaconta-1,3,5(36),9,19,21,24,26(35),28,30,32-undecaen-13-yl acetate

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
6.2457

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MASS>
915.1077

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.245721018515718

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.948917397535173

> <JCHEM_PKA_STRONGEST_BASIC>
1.1360060483033967

> <JCHEM_POLAR_SURFACE_AREA>
208.74

> <JCHEM_REFRACTIVITY>
245.9343

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,11S,12R,13S,14R,15R,16R,17S,18S)-32-[(tert-butyldimethylsilyl)oxy]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.1^{4,7}.0^{5,36}.0^{26,35}.0^{28,33}]octatriaconta-1,3,5(36),9,19,21,24,26(35),28,30,32-undecaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04934

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Benzoxazinorifamycin

$$$$


definition_checksum: a5414fd6a10412e7e6575f13d98b6176
format: sdf
definition:
  Mrv0541 02231218012D          

 12 11  0  0  1  0            999 V2000
    4.2361   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5217    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9504    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  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
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04936

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1

> <INCHI_KEY>
InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.444620749937165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
180.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-3.2670318919999994

> <ALOGPS_LOGS>
0.35

> <JCHEM_MASS>
180.1559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.602831772026633

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.481384767416438

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745010563329766

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
37.5618

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tagatose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04936

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tagatose

$$$$


definition_checksum: ca2389a8faeba510efcf467294d221a6
format: sdf
definition:
  Mrv0541 02231218022D          

 18 19  0  0  1  0            999 V2000
    4.1496   -1.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -0.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -2.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001    1.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697    1.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    0.2924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    2.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -1.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4822   -0.7626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0697   -2.0322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8947   -2.0322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3796   -2.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    1.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
 12  3  1  1  0  0  0
  4 14  1  0  0  0  0
  5 18  2  0  0  0  0
 11  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04944

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
InChIKey=RTRQQBHATOEIAF-UUOKFMHZSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.23225289089529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
258.096419578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N4O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-2.5583196740000003

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MASS>
258.2313

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.779224768449023

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.44964670243682

> <JCHEM_PKA_STRONGEST_BASIC>
4.819993459789138

> <JCHEM_POLAR_SURFACE_AREA>
156.85000000000002

> <JCHEM_REFRACTIVITY>
58.269200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acadesine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04944

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Acadesine

$$$$


definition_checksum: 677e83c47aa9793d1bfb6a1093a019fe
format: sdf
definition:
  Mrv0541 02231218022D          

 25 27  0  0  1  0            999 V2000
    6.1340    3.6800    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178   -2.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201   -3.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7417    0.0114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2616   -1.8111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -1.4755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5942   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396   -1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2532   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332   -2.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    2.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -3.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -1.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126    0.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  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  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  0  0  0
 11 12  1  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
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04947

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1

> <INCHI_KEY>
InChIKey=GTQLIPQFXVKRKJ-UNSMHXHVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.12305096657201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
429.060100546

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21FINO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-[(2E)-3-iodoprop-2-en-1-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.9505804279999994

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
429.2677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.590797575785283

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
97.34190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
altropane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04947

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Altropane

$$$$


definition_checksum: 30f99f251096a27e467e120df1266d1f
format: sdf
definition:
  Mrv0541 02231218022D          

 14 15  0  0  0  0            999 V2000
    1.6500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04951

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3

> <INCHI_KEY>
InChIKey=ISWRGOKTTBVCFA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.276823895237797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
185.084063979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-1-phenyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.1418576873333333

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
185.2218

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.247993203570275

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
57.00160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pirfenidone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04951

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pirfenidone

$$$$


definition_checksum: 63c0fb1ea57ce0f91183baf6b89cb89a
format: sdf
definition:
  Mrv0541 02231218022D          

181190  0  0  1  0            999 V2000
    6.7342   -9.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408   -9.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008   -9.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307  -10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294  -10.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067  -10.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419  -10.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095   -9.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396   -8.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -8.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049   -9.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092  -10.3513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3412   -9.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465  -10.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693  -11.3891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118   -9.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394  -11.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391  -12.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796  -11.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915  -12.6178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8817  -12.7755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4815  -12.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439  -11.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652  -12.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986  -10.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8200  -10.1492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -9.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -8.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556   -8.9241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9045   -8.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -8.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911   -7.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0812   -7.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052   -6.8742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5105   -6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -6.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -6.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -5.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   -6.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408   -5.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7764   -4.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4978   -4.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3156   -4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119   -3.1989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2334   -2.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475   -1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139   -1.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9689   -1.5736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9831   -0.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7045   -0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1317   -1.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186    0.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4401    0.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1474    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9076   -0.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8688    0.8520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0527    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4007    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8804    3.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5333    3.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5761    0.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5620   -0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4136   -0.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8405   -0.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5928   -1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5337   -2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2410   -2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2269   -3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5054   -3.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8829   -3.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8123   -2.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8264   -1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1050   -2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2683   -2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0908   -2.8477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3694   -3.2479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04952

> <SMILES>
NCCC[C@H]1NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](O)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)\C=C/C=C\CC(C)C)[C@@H](OC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](NC1=O)C1=CC=C(C=C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C1=CC=C(O)C=C1)C1=CC(Cl)=C(O)C=C1)C(N)=O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C119H154ClN21O40/c1-54(2)17-11-9-14-22-82(153)127-77(50-81(123)152)107(166)141-93-99(101(124)160)180-117(176)92(66-33-44-78(151)72(120)49-66)140-102(161)56(5)126-105(164)75(47-55(3)4)128-83(154)51-125-108(167)87(61-23-34-67(147)35-24-61)136-111(170)86(59(8)146)134-113(172)89(65-31-42-71(43-32-65)177-119-100(97(158)95(156)80(53-143)179-119)181-118-98(159)96(157)94(155)79(52-142)178-118)135-104(163)73(20-15-45-121)129-106(165)76(48-60-18-12-10-13-19-60)131-109(168)84(57(6)144)133-114(173)90(63-27-38-69(149)39-28-63)138-115(174)91(64-29-40-70(150)41-30-64)137-110(169)85(58(7)145)132-103(162)74(21-16-46-122)130-112(171)88(139-116(93)175)62-25-36-68(148)37-26-62/h9-14,18-19,22-44,49,54-59,73-77,79-80,84-100,118-119,142-151,155-159H,15-17,20-21,45-48,50-53,121-122H2,1-8H3,(H2,123,152)(H2,124,160)(H,125,167)(H,126,164)(H,127,153)(H,128,154)(H,129,165)(H,130,171)(H,131,168)(H,132,162)(H,133,173)(H,134,172)(H,135,163)(H,136,170)(H,137,169)(H,138,174)(H,139,175)(H,140,161)(H,141,166)/b11-9-,22-14-/t56-,57-,58+,59+,73+,74+,75-,76+,77+,79+,80+,84-,85+,86+,87-,88+,89-,90+,91+,92+,93-,94+,95+,96-,97-,98-,99+,100-,118+,119+/m0/s1

> <INCHI_KEY>
InChIKey=KGZHFKDNSAEOJX-GVRPVQITSA-N

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
255.34720221090257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
36

> <JCHEM_EXACT_MASS>
2552.03504662

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C119H154ClN21O40

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(3R,6S,9S,15S,18R,21S,24R,27R,30S,33R,36R,39R,42R,45R,48S,49R)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-2-[(2Z,4Z)-7-methylocta-2,4-dienamido]butanediamide

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
-8.950927083906917

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
2554.066

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.770362748269713

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.853373744565249

> <JCHEM_PKA_STRONGEST_BASIC>
10.279040249319538

> <JCHEM_POLAR_SURFACE_AREA>
999.5900000000001

> <JCHEM_REFRACTIVITY>
632.1916000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(3R,6S,9S,15S,18R,21S,24R,27R,30S,33R,36R,39R,42R,45R,48S,49R)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-(4-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)-18,39-bis[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl]-2-[(2Z,4Z)-7-methylocta-2,4-dienamido]butanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04952

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ramoplanin

$$$$


definition_checksum: 33c480813c7d4b20ef554ff5d9c65bf4
format: sdf
definition:
  Mrv0541 02231218032D          

 24 27  0  0  1  0            999 V2000
    6.2068    1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129    1.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    3.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6296    2.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    0.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -2.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -1.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    1.0016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9379    1.6698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4240    2.3365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2082    2.0802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8765    2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -2.5090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3847   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -2.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
 12  2  1  6  0  0  0
 13  3  1  6  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
 11  6  1  1  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
 16  7  1  6  0  0  0
  7 22  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 17  2  0  0  0  0
  9 24  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04954

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N[C@@H]3CCOC3)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1

> <INCHI_KEY>
InChIKey=OESBDSFYJMDRJY-BAYCTPFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
33.24250074373987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
337.138618743

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(3R)-oxolan-3-yl]amino}-9H-purin-9-yl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-1.888033432999999

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MASS>
337.3312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.882827662752899

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453679535647435

> <JCHEM_PKA_STRONGEST_BASIC>
4.835237200701984

> <JCHEM_POLAR_SURFACE_AREA>
134.78000000000003

> <JCHEM_REFRACTIVITY>
82.2991

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-{6-[(3R)-oxolan-3-ylamino]purin-9-yl}oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04954

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tecadenoson

$$$$


definition_checksum: 0d2bceae96247a1a439ed7c3bd754cf7
format: sdf
definition:
  Mrv0541 02231218032D          

 32 35  0  0  0  0            999 V2000
    5.2528   -6.8514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    0.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    0.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854   -3.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.3764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    6.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -0.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910   -0.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    4.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    5.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    5.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    6.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403   -2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528   -3.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202   -3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528   -4.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673   -4.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383   -4.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673   -5.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383   -5.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528   -6.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  2  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 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>
DB04957

> <SMILES>
CN1CCN(CCCCN2C(=O)CN(\N=C\C3=CC=C(O3)C3=CC=C(Cl)C=C3)C2=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/b25-16+

> <INCHI_KEY>
InChIKey=MREBEPTUUMTTIA-PCLIKHOPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.31281523564803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
457.188067494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28ClN5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(E)-{[5-(4-chlorophenyl)furan-2-yl]methylidene}amino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.587308548666666

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
457.953

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.10139519312288

> <JCHEM_PKA_STRONGEST_BASIC>
8.696483190028845

> <JCHEM_POLAR_SURFACE_AREA>
72.60000000000001

> <JCHEM_REFRACTIVITY>
124.83050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azimilide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04957

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Azimilide

$$$$


definition_checksum: 7f4215d3f567c9a6db55151051da3923
format: sdf
definition:
  Mrv0541 02231218032D          

 34 38  0  0  1  0            999 V2000
    2.0202    2.6807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -2.6642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0117    1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828   -0.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512    1.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.1772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3847    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417    2.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225   -1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513   -1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129   -2.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418   -2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 22  2  0  0  0  0
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  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
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  7 18  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  2  0  0  0  0
 16 24  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  2  0  0  0  0
 21 22  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  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>
DB04960

> <SMILES>
CN1C=NC=C1[C@@](N)(C1=CC=C(Cl)C=C1)C1=CC2=C(C=C1)N(C)C(=O)C=C2C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1

> <INCHI_KEY>
InChIKey=PLHJCIYEEKOWNM-HHHXNRCGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.158524529596605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
488.11706676

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H22Cl2N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(R)-amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.685953961333334

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MASS>
489.396

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.735638214295176

> <JCHEM_POLAR_SURFACE_AREA>
64.15

> <JCHEM_REFRACTIVITY>
148.19739999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tipifarnib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04960

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
R115777

$$$$


definition_checksum: a4c95c0eaa58d621bbd3b5fd060a1e98
format: sdf
definition:
  Mrv0541 02231218032D          

 15 16  0  0  1  0            999 V2000
    3.7465   -0.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -2.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9764   -2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  1  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04961

> <SMILES>
NC1=NC(=O)N(C=C1)C1CO[C@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6?,7-/m0/s1

> <INCHI_KEY>
InChIKey=RXRGZNYSEHTMHC-MLWJPKLSSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.866268102767574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
213.074955855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-1.3177119083333335

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MASS>
213.1906

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.85325178325159

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4899238688898254

> <JCHEM_POLAR_SURFACE_AREA>
97.38

> <JCHEM_REFRACTIVITY>
48.730700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-[(2S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04961

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Troxacitabine

$$$$


definition_checksum: 7022438c62f8fdab219ba87f8cf4c297
format: sdf
definition:
  Mrv0541 02231218032D          

 22 24  0  0  0  0            999 V2000
    4.6910    4.6811    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    3.2290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    3.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    4.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    4.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  2  0  0  0  0
  6 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04970

> <SMILES>
ClC1=CN(CCCCN2CCN(CC2)C2=NC=CC=N2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2

> <INCHI_KEY>
InChIKey=AHCPKWJUALHOPH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.9729320049457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
320.151622409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21ClN6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[4-(4-chloro-1H-pyrazol-1-yl)butyl]piperazin-1-yl}pyrimidine

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.0946329323333335

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MASS>
320.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.752964625676986

> <JCHEM_POLAR_SURFACE_AREA>
50.08

> <JCHEM_REFRACTIVITY>
100.45419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lesopitron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04970

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lesopitron

$$$$


definition_checksum: 83fe9789b26d212a119c7c5ec0a3a6c1
format: sdf
definition:
  Mrv0541 02231218032D          

 48 47  0  0  1  0            999 V2000
    6.4473    0.0681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    0.0681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    3.9722    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    1.1143    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2399    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    5.0183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    2.5432    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    3.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    2.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8598    4.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348    5.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8762    7.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617    7.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   10.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   10.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4486    7.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0197    7.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    1.7182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    2.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    6.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907    6.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    8.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617    5.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617    6.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8762    6.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    7.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    7.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327    8.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3052    6.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    9.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0197    6.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7341    6.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    9.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0197    5.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4486    6.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7341    5.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4486    5.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7341    7.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 25  1  0  0  0  0
 12 31  2  0  0  0  0
 13 36  2  0  0  0  0
 14 43  1  0  0  0  0
 15 43  2  0  0  0  0
 16 48  1  0  0  0  0
 17 48  2  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 26  1  0  0  0  0
 20 36  1  0  0  0  0
 21 31  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  2  0  0  0  0
 42 45  2  0  0  0  0
 42 48  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04972

> <SMILES>
Cl.NC(CCC(=O)NC(CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)NCC1=CC=CC=C1C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40Cl4N5O10PS.ClH/c27-7-11-34(12-8-28)46(42,35(13-9-29)14-10-30)45-15-16-47(43,44)18-22(33-23(36)6-5-21(31)26(40)41)24(37)32-17-19-3-1-2-4-20(19)25(38)39;/h1-4,21-22H,5-18,31H2,(H,32,37)(H,33,36)(H,38,39)(H,40,41);1H

> <INCHI_KEY>
InChIKey=KCMFHEVIGACFOM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
74.8116063642801

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
821.075438294

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H41Cl5N5O10PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(4-amino-4-carboxybutanamido)-3-{[2-({bis[bis(2-chloroethyl)amino]phosphoryl}oxy)ethane]sulfonyl}propanamido]methyl}benzoic acid hydrochloride

> <JCHEM_LOGP>
-2.938797396723689

> <JCHEM_MASS>
823.935

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8031345811252484

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3992857223736541

> <JCHEM_PKA_STRONGEST_BASIC>
8.911666355473914

> <JCHEM_POLAR_SURFACE_AREA>
225.74000000000004

> <JCHEM_REFRACTIVITY>
177.19099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(4-amino-4-carboxybutanamido)-3-[2-({bis[bis(2-chloroethyl)amino]phosphoryl}oxy)ethanesulfonyl]propanamido]methyl}benzoic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04972

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Canfosfamide

> <BRANDS>
Telcyta

> <SALTS>
Canfosfamide Hydrochloride

$$$$


definition_checksum: fef0c9b74a458c1bea9558d289486b31
format: sdf
definition:
  Mrv0541 02231218032D          

 81 84  0  0  1  0            999 V2000
    4.5079    2.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079    0.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2179   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364    2.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746   -0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    1.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -1.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005    0.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    2.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913    3.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475   -4.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2224    2.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0790    1.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131    2.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8882    3.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7429   -0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4183    1.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5211    0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0324   -0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8623    3.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -3.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -3.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085    1.9194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750    2.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  2  0  0  0  0
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 43  5  1  6  0  0  0
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 57 68  1  0  0  0  0
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 76 78  2  0  0  0  0
 77 78  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04977

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)C(=O)[C@@H](OC(=O)C[C@H](O)[C@]([H])(NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)C(C)=O)[C@H](C)OC(=O)C(CC1=CC=C(OC)C=C1)N(C)C2=O)[C@@H](C)CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C57H87N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-34,36,39-44,46-47,49,66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34+,36-,39-,40-,41-,42+,43?,44-,46+,47+,49-/m0/s1

> <INCHI_KEY>
InChIKey=UUSZLLQJYRSZIS-GHRWIAHFSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
117.92489851787425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
1109.626015149

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C57H87N7O15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(6S,7R,10R,11S,15S,17R,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)-docosahydro-1H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]-4-methyl-2-{N-methyl-1-[(2S)-1-(2-oxopropanoyl)pyrrolidin-2-yl]formamido}pentanamide

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.9754653939999987

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
1110.3386

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.965029455093683

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.880995417198578

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0995749908983656

> <JCHEM_POLAR_SURFACE_AREA>
284.7399999999999

> <JCHEM_REFRACTIVITY>
288.13910000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(6S,7R,10R,11S,15S,17R,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-15-isopropyl-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-tetradecahydro-3H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]-4-methyl-2-{N-methyl-1-[(2S)-1-(2-oxopropanoyl)pyrrolidin-2-yl]formamido}pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04977

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Aplidine

$$$$


definition_checksum: 31d03006b7a8e5c558eaa174e271d2bc
format: sdf
definition:
  Mrv0541 02231218032D          

 25 28  0  0  1  0            999 V2000
    1.6500   -1.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -2.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169    2.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169    1.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    0.7041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694   -2.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.4336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8574    0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6294    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
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  6 25  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
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 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04982

> <SMILES>
C[C@@H]1CC2=CC3=C(OCO3)C=C2C(=NN1C(C)=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1

> <INCHI_KEY>
InChIKey=JACAAXNEHGBPOQ-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33976454463505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
337.142641489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(13R)-10-(4-aminophenyl)-13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.0^{3,7}]tetradeca-1(9),2,7,10-tetraen-12-yl]ethan-1-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.330258108333333

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
337.3725

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.3820639367452583

> <JCHEM_POLAR_SURFACE_AREA>
77.15

> <JCHEM_REFRACTIVITY>
94.64890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(13R)-10-(4-aminophenyl)-13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.0^{3,7}]tetradeca-1(9),2,7,10-tetraen-12-yl]ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04982

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Talampanel

$$$$


definition_checksum: 80da29ed85dbb29a78db25681defd694
format: sdf
definition:
  Mrv0541 08221306272D          

 48 51  0  0  1  0            999 V2000
    6.0976    4.6777    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.0139    2.9341    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4031    4.0965    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085    3.5153    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    6.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6919    1.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    5.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    6.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2168    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127    5.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8345    3.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    8.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    4.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8746    2.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1934    2.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7651    5.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002    2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   10.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9277    3.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2235    4.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893    3.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3759    4.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    4.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410    3.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    8.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1601    1.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    9.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5890    1.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3035    0.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    5.9264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2273    6.7110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3073    5.9264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8947    7.1960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5524    3.1535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1399    2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3594    2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4456    2.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7922    5.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3193    2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    8.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    8.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1601    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8746    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    9.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8746    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5890    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  2  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  2  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  2  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 36  1  0  0  0  0
  6 38  1  0  0  0  0
 31  7  1  1  0  0  0
 32  8  1  1  0  0  0
 35  9  1  1  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  2  0  0  0  0
 14 44  2  0  0  0  0
 19 46  2  0  0  0  0
 34 26  1  6  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 38 27  1  6  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 41  1  0  0  0  0
 28 46  1  0  0  0  0
 29 44  1  0  0  0  0
 29 48  2  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 39  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 42 45  2  0  0  0  0
 43 47  2  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04983

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)C(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27N5O21P4/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29)/t8-,9?,10+,13+,14+,15+,16+/m0/s1

> <INCHI_KEY>
InChIKey=FPNPSEMJLALQSA-QWQWSIRXSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
60.360589255332926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
773.014898999

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H27N5O21P4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[({[({[(3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-5.363776546378288

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MASS>
773.3229

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.744608776531281

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7570216770709255

> <JCHEM_PKA_STRONGEST_BASIC>
0.1270637883904987

> <JCHEM_POLAR_SURFACE_AREA>
382.59999999999997

> <JCHEM_REFRACTIVITY>
145.31230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04983

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Denufosol

> <SALTS>
Denufosol tetrasodium

$$$$


definition_checksum: d3232bbbfb12ab2c2c325066e3b2dcbd
format: sdf
definition:
  Mrv0541 02231218032D          

 19 13  0  0  0  0            999 V2000
    2.5864    4.8919    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    5.6063    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.9989    4.1774    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.3009    5.3044    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8720    4.4794    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0154    4.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    5.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0411   11.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3524    6.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0411   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557   10.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267   10.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557    9.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267    9.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0411    9.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    4.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  5   1   4   2  -1   3  -1   4  -1   5  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04996

> <SMILES>
N.[Cl-].[Cl-].[Pt+4].CC([O-])=O.CC([O-])=O.NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N.2C2H4O2.2ClH.H3N.Pt/c7-6-4-2-1-3-5-6;2*1-2(3)4;;;;/h6H,1-5,7H2;2*1H3,(H,3,4);2*1H;1H3;/q;;;;;;+4/p-4

> <INCHI_KEY>
InChIKey=CKNPWBAXEKSCRG-UHFFFAOYSA-J

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.439142688107484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
499.060437065

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H22Cl2N2O4Pt

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
platinum(4+) ion cyclohexanamine diacetate amine dichloride

> <JCHEM_LOGP>
1.1738116663333336

> <JCHEM_MASS>
500.283

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.454842850802967

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
30.932999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
platinum(4+) bis(acetate ion) cyclohexylamine amine dichloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04996

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Satraplatin

$$$$


definition_checksum: 108ed55122989f3d4ff0806cff198afd
format: sdf
definition:
  Mrv0541 02231218032D          

  8  9  0  0  1  0            999 V2000
    2.1503    1.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    0.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    0.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -1.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05003

> <SMILES>
NC1=NC(=O)N2CC12

> <INCHI_IDENTIFIER>
InChI=1S/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)

> <INCHI_KEY>
InChIKey=BIXBBIPTYBJTRY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.97754113048192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
111.043261797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H5N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.5683882003333334

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MASS>
111.102

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.628892306355776

> <JCHEM_POLAR_SURFACE_AREA>
58.459999999999994

> <JCHEM_REFRACTIVITY>
25.6983

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05003

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Imexon

$$$$


definition_checksum: 1841f85522bea854fc81fd29d4010b78
format: sdf
definition:
  Mrv0541 02231218032D          

 35 38  0  0  1  0            999 V2000
   10.0626    0.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9981   -0.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0011    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4884    1.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900   -1.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8482    2.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900   -2.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.0108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.2483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -3.4859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3315   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5464   -0.3878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3329    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5487    0.9472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2951    1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715   -1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946    3.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1477    3.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 24  1  0  0  0  0
  4 34  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
 20  7  1  6  0  0  0
  7 26  1  0  0  0  0
  7 28  1  0  0  0  0
  8 25  1  0  0  0  0
  8 33  1  0  0  0  0
  9 28  2  0  0  0  0
  9 29  1  0  0  0  0
 10 26  2  0  0  0  0
 10 30  1  0  0  0  0
 11 30  2  0  0  0  0
 11 32  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  6  0  0  0
 26 29  1  0  0  0  0
 27 31  3  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05009

> <SMILES>
CCNC(=O)[C@H]1O[C@H](C(O)C1O)N1C=NC2=C(N)N=C(N=C12)C#CCC1CCC(CC1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12?,13?,16?,17?,18-,22+/m0/s1

> <INCHI_KEY>
InChIKey=FLEVIENZILQUKB-FFFDGBMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.82451454448382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
486.222682722

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H30N6O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-(3-{6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-9H-purin-2-yl}prop-2-yn-1-yl)cyclohexane-1-carboxylate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.8871371516666675

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
486.5209

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.752657013768225

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.391070544993234

> <JCHEM_PKA_STRONGEST_BASIC>
2.967421517900366

> <JCHEM_POLAR_SURFACE_AREA>
174.71

> <JCHEM_REFRACTIVITY>
121.6249

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-(3-{6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl}prop-2-yn-1-yl)cyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05009

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS068645

$$$$


definition_checksum: 963b11a9827344b553b3e7def894c98c
format: sdf
definition:
  Mrv0541 02231218052D          

 21 23  0  0  0  0            999 V2000
    5.8469    1.1959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609    0.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    0.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114    1.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553    2.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    2.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    3.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  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>
DB05016

> <SMILES>
OC(=O)C1=CC=CC(=C1)C1=NOC(=N1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)

> <INCHI_KEY>
InChIKey=OOUGLTULBSNHNF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.656075016955345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
284.059720369

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H9FN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.9193923773333337

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
284.242

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9006182020316236

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5968680880782573

> <JCHEM_POLAR_SURFACE_AREA>
76.22

> <JCHEM_REFRACTIVITY>
94.6594

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ataluren

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05016

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PTC124

$$$$


definition_checksum: c1417ff62067ea4389bced1759492ed9
format: sdf
definition:
  Mrv0541 02231218052D          

 21 23  0  0  0  0            999 V2000
    2.8115    0.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298    0.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    0.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    2.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -2.4103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05022

> <SMILES>
CN(C)CCN1C(=O)C2=CC=CC3=CC(N)=CC(C1=O)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3

> <INCHI_KEY>
InChIKey=UPALIKSFLSVKIS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.099216092582473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
283.132076803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-amino-3-[2-(dimethylamino)ethyl]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.0962944290000003

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
283.3251

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.517468222802735

> <JCHEM_POLAR_SURFACE_AREA>
66.64

> <JCHEM_REFRACTIVITY>
83.3812

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-amino-3-[2-(dimethylamino)ethyl]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05022

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Amonafide

$$$$


definition_checksum: d03cf251a9b911e13bebb4c80f3de613
format: sdf
definition:
  Mrv0541 02231218052D          

 21 22  0  0  1  0            999 V2000
    4.5080   -1.6500    0.0000 Cl  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
    4.5080    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.7126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0791    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.8876    0.0000 N   0  3  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
    2.3645    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.4751    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
    7.3659   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  6  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  2  3  0  0  0
  7 18  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05025

> <SMILES>
O[C@@H](CON=C(Cl)C1=C[N+]([O-])=CC=C1)CN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1

> <INCHI_KEY>
InChIKey=SGEIEGAXKLMUIZ-XUVDNFPMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.92590401507569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
313.119319228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20ClN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[chloro({[(2R)-2-hydroxy-3-(piperidin-1-yl)propoxy]imino})methyl]pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.3124452349999996

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
313.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004873531237365

> <JCHEM_PKA_STRONGEST_BASIC>
9.136485890363893

> <JCHEM_POLAR_SURFACE_AREA>
70.52000000000001

> <JCHEM_REFRACTIVITY>
83.1329

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[chloro({[(2R)-2-hydroxy-3-(piperidin-1-yl)propoxy]imino})methyl]pyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05025

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Arimoclomol

$$$$


definition_checksum: 3de0405811d7c7711c3313aa21dc0e79
format: sdf
definition:
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05034

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C145H234N52O44S3/c1-11-72(6)112-137(238)171-60-106(208)172-73(7)113(214)177-86(40-41-103(146)205)122(223)190-95(63-198)116(217)170-61-108(210)175-88(51-70(2)3)114(215)169-62-109(211)176-100(133(234)187-92(56-104(147)206)127(228)193-97(65-200)130(231)186-91(54-77-27-16-13-17-28-77)126(227)180-82(31-20-45-163-142(153)154)119(220)189-94(139(240)241)55-78-36-38-79(204)39-37-78)68-243-244-69-101(134(235)185-90(53-76-25-14-12-15-26-76)115(216)168-58-105(207)167-59-107(209)174-80(29-18-43-161-140(149)150)117(218)182-87(42-50-242-10)123(224)188-93(57-110(212)213)128(229)181-85(124(225)196-112)34-23-48-166-145(159)160)195-132(233)99(67-202)194-131(232)98(66-201)192-120(221)83(32-21-46-164-143(155)156)178-118(219)81(30-19-44-162-141(151)152)179-125(226)89(52-71(4)5)184-129(230)96(64-199)191-121(222)84(33-22-47-165-144(157)158)183-135(236)102-35-24-49-197(102)138(239)74(8)173-136(237)111(148)75(9)203/h12-17,25-28,36-39,70-75,80-102,111-112,198-204H,11,18-24,29-35,40-69,148H2,1-10H3,(H2,146,205)(H2,147,206)(H,167,207)(H,168,216)(H,169,215)(H,170,217)(H,171,238)(H,172,208)(H,173,237)(H,174,209)(H,175,210)(H,176,211)(H,177,214)(H,178,219)(H,179,226)(H,180,227)(H,181,229)(H,182,218)(H,183,236)(H,184,230)(H,185,235)(H,186,231)(H,187,234)(H,188,224)(H,189,220)(H,190,223)(H,191,222)(H,192,221)(H,193,228)(H,194,232)(H,195,233)(H,196,225)(H,212,213)(H,240,241)(H4,149,150,161)(H4,151,152,162)(H4,153,154,163)(H4,155,156,164)(H4,157,158,165)(H4,159,160,166)/t72-,73-,74-,75+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,111-,112-/m0/s1

> <INCHI_KEY>
InChIKey=IUCCYQIEZNQWRS-DWWHXVEHSA-N

> <JCHEM_ACCEPTOR_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
355.0531423126568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
60

> <JCHEM_EXACT_MASS>
3503.683361186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C145H234N52O44S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]propanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-49-benzyl-28-[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-37-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl]formamido}-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-29.248052321907984

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
3505.926

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
3.7706689733216567

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.133479322154005

> <JCHEM_PKA_STRONGEST_BASIC>
12.676141683684744

> <JCHEM_POLAR_SURFACE_AREA>
1593.119999999999

> <JCHEM_REFRACTIVITY>
930.4253000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
82

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]propanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-49-benzyl-28-[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-37-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl]formamido}-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05034

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ularitide

$$$$


definition_checksum: 7a44c531c3fcbff4c634b36bd5d73c8f
format: sdf
definition:
  Mrv0541 02231218052D          

 48 52  0  0  1  0            999 V2000
    6.6504    3.5949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    3.6279    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6314    1.9450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    2.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2106    1.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167    0.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    4.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -3.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    1.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605   -0.6510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    5.7107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558   -7.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8569   -7.4033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4178    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2227    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6435    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986    1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7984    0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411   -1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -2.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    3.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929    2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311    4.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    5.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4265   -3.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    6.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    6.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    6.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -4.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    7.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    7.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    6.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    6.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    6.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    8.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703   -4.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693   -5.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    5.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325   -5.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -6.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131   -6.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -7.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  6 19  2  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 28  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 39  2  0  0  0  0
 13 48  1  0  0  0  0
 14 48  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 33  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 42  2  0  0  0  0
 35 43  1  0  0  0  0
 36 40  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  2  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05038

> <SMILES>
CC1=NC2=C(C=CC=C2OCC2=C(Cl)C=CC(=C2Cl)S(=O)(=O)N2CCCC2C(=O)NCCCNC(=O)C2=CC=C(C=C2)C(N)=N)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)

> <INCHI_KEY>
InChIKey=XUHBBTKJWIBQMY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
75.02498497301494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
710.184494396

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H36Cl2N6O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(4-carbamimidoylphenyl)formamido]propyl}-1-[(2,4-dichloro-3-{[(2,4-dimethylquinolin-8-yl)oxy]methyl}benzene)sulfonyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
3.972902095666667

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MASS>
711.658

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.810691108493806

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.505687174995956

> <JCHEM_PKA_STRONGEST_BASIC>
10.940553268031604

> <JCHEM_POLAR_SURFACE_AREA>
167.57

> <JCHEM_REFRACTIVITY>
196.9404999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(4-carbamimidoylphenyl)formamido]propyl}-1-(2,4-dichloro-3-{[(2,4-dimethylquinolin-8-yl)oxy]methyl}benzenesulfonyl)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05038

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Anatibant

$$$$


definition_checksum: 85b38b36363617d70a74bd9d62bddd4a
format: sdf
definition:
  Mrv0541 02231218062D          

 15 15  0  0  1  0            999 V2000
    2.6896   -3.0314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.7131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    1.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -0.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -3.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05057

> <SMILES>
OC(=O)CSCC(=O)NC1CCSC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
InChIKey=QGFORSXNKQLDNO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.915041926561816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
249.012949225

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11NO4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.6512682253333334

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
249.307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200919599206681

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7855771119455794

> <JCHEM_PKA_STRONGEST_BASIC>
-3.721009158261747

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
57.91530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erdosteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05057

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Erdosteine

$$$$


definition_checksum: 70b0a176b0d6248e0f5b4fda677681ab
format: sdf
definition:
  Mrv0541 02231218062D          

 29 30  0  0  0  0            999 V2000
    5.3330    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    5.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -5.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -5.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 29  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 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>
DB05076

> <SMILES>
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)NC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+

> <INCHI_KEY>
InChIKey=AKJHMTWEGVYYSE-FXILSDISSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
47.5795942078398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
391.251129305

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H33NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide

> <ALOGPS_LOGP>
6.31

> <JCHEM_LOGP>
6.1451042870000006

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MASS>
391.5457

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.11211592504473

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.447084298847619

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2461780193702023

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
128.049

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenretinide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05076

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fenretinide

$$$$


definition_checksum: e3d6130410d905ffba18f7cde9f86bfa
format: sdf
definition:
  Mrv0541 02231218062D          

 28 30  0  0  0  0            999 V2000
    3.0791    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5 27  3  0  0  0  0
  6 28  3  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05083

> <SMILES>
CC1=CC(\C=C\C#N)=CC(C)=C1NC1=NC(NC2=CC=C(C=C2)C#N)=NC=C1

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

> <INCHI_KEY>
InChIKey=YIBOMRUWOWDFLG-ONEGZZNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65300706894284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
366.159294606

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H18N6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
5.473225503

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
366.4185

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.334184948426305

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.926050194201839

> <JCHEM_PKA_STRONGEST_BASIC>
5.157807076065362

> <JCHEM_POLAR_SURFACE_AREA>
97.41999999999999

> <JCHEM_REFRACTIVITY>
111.73939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rilpivirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05083

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TMC278

$$$$


definition_checksum: 21df992cb75848a4b910203a246bc5b9
format: sdf
definition:
  Mrv0541 02231218062D          

 25 28  0  0  1  0            999 V2000
    1.9038   -1.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476    2.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617   -0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -0.6572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4617    0.5857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2756   -1.5164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0329    0.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423    0.8371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2423   -0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198   -1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7237    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -1.5224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4617    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4984    1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3056    1.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   -2.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  1  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  1  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  6  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  1  0  0  0
 13 16  1  0  0  0  0
 15 21  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05087

> <SMILES>
[H][C@@]12CCC3C4CC[C@H](C(C)=O)[C@@]4(C)CCC3[C@@]1(C)CC[C@@](C)(O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16?,17+,18?,19?,20+,21-,22+/m0/s1

> <INCHI_KEY>
InChIKey=PGTVWKLGGCQMBR-XYZZJYPZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.632649080698826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
332.271530396

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H36O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.267514602333334

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MASS>
332.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.403041090785273

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.10247583703104

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0043768761297835

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
97.5449

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,5R,7S,14S,15S)-5-hydroxy-2,5,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethanone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05087

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ganaxolone

$$$$


definition_checksum: d28e9058236d386d57b5072ae849c692
format: sdf
definition:
  Mrv0541 02231218062D          

  5  2  0  0  0  0            999 V2000
    2.0929    0.0000    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.8250    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.8250    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
M  CHG  2   2  -1   3  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05088

> <SMILES>
[SH-].[SH-].S=[Mo]=S

> <INCHI_IDENTIFIER>
InChI=1S/Mo.2H2S.2S/h;2*1H2;;/p-2

> <INCHI_KEY>
InChIKey=VVRHUOPINLMZBL-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.568671636851754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
227.80934067

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
H2MoS4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disulfanylidenemolybdenum disulfanide

> <JCHEM_LOGP>
0.7656

> <JCHEM_MASS>
226.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
18.8676

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
molybdenum disulfide dihydrosulfide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05088

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tetrathiomolybdate

$$$$


definition_checksum: dd021c17bee02e5501a4ed086dd6ff07
format: sdf
definition:
  Mrv0541 02231218062D          

 25 27  0  0  0  0            999 V2000
    5.1717   -3.1589    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0692    2.0781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    0.4170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    2.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    2.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692   -1.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4817   -2.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692    2.9032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366   -1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567   -2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05095

> <SMILES>
COC1=C(F)C=C(C=C1)C1=C(Cl)N=CN1C1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)

> <INCHI_KEY>
InChIKey=KYXDNECMRLFQMZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53199693401915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
381.035017899

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13ClFN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.1182

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
381.809

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.796540941460172

> <JCHEM_PKA_STRONGEST_BASIC>
3.6869255655254864

> <JCHEM_POLAR_SURFACE_AREA>
87.21000000000001

> <JCHEM_REFRACTIVITY>
103.72370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cimicoxib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05095

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cimicoxib

$$$$


definition_checksum: 3c5cc9629bfc8165712fdfe4200b5ceb
format: sdf
definition:
  Mrv0541 02231218062D          

 28 30  0  0  1  0            999 V2000
    3.7935    0.3630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -4.1746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -4.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  6  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 27  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05100

> <SMILES>
CC1OC(CNO)C(=S)N(C1C)S(=O)(=O)C1=CC=C(OC2=CC=NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O5S2/c1-12-13(2)25-17(11-20-22)18(27)21(12)28(23,24)16-5-3-14(4-6-16)26-15-7-9-19-10-8-15/h3-10,12-13,17,20,22H,11H2,1-2H3

> <INCHI_KEY>
InChIKey=WRTVMPQUJJYFOB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.5559003526257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
423.092262177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21N3O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(hydroxyamino)methyl]-5,6-dimethyl-4-{[4-(pyridin-4-yloxy)benzene]sulfonyl}morpholine-3-thione

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.9751598913333328

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
423.506

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.785426202297568

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.022659587617195

> <JCHEM_PKA_STRONGEST_BASIC>
5.944570260627235

> <JCHEM_POLAR_SURFACE_AREA>
100.99000000000001

> <JCHEM_REFRACTIVITY>
118.0278

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(hydroxyamino)methyl]-5,6-dimethyl-4-[4-(pyridin-4-yloxy)benzenesulfonyl]morpholine-3-thione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05100

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AG3340

$$$$


definition_checksum: 6cb2b63f2a43d07c7458c3688873ba5a
format: sdf
definition:
  Mrv0541 02231218062D          

 43 45  0  0  1  0            999 V2000
    4.5080   -4.3480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    2.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8152   -0.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.9342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2631   -0.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550    3.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8099    3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    3.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.0479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5956    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4027    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7382    1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 18  2  0  0  0  0
  3 21  2  0  0  0  0
  4 25  2  0  0  0  0
  5 34  1  0  0  0  0
  5 41  1  0  0  0  0
  6 33  2  0  0  0  0
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  9 18  1  0  0  0  0
 16 10  1  6  0  0  0
 10 21  1  0  0  0  0
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 13 14  1  6  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  1  0  0  0  0
 35 38  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  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>
DB05102

> <SMILES>
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@H](C(C)C)NC(=O)C1=NOC(C)=C1)CC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1

> <INCHI_KEY>
InChIKey=CAYJBRBGZBCZKO-BHGBQCOSSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
62.48471244498927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
598.280277827

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H39FN4O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E,4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
3.2100792806666645

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
598.6624

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.916494468519293

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.494106532926793

> <JCHEM_PKA_STRONGEST_BASIC>
0.03496561468529347

> <JCHEM_POLAR_SURFACE_AREA>
156.7

> <JCHEM_REFRACTIVITY>
157.2441

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E,4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05102

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AG7088

$$$$


definition_checksum: 1d8fb0218efd02e8a82dc5b65d7f09ed
format: sdf
definition:
  Mrv0541 02231218062D          

 31 34  0  0  1  0            999 V2000
    2.1587    2.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    1.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0818    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8165    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
 10  4  1  6  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  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
 17 24  1  0  0  0  0
 18 23  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05104

> <SMILES>
CN([C@H](CN1CC[C@H](O)C1)C1=CC=CC=C1)C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1

> <INCHI_KEY>
InChIKey=JHLHNYVMZCADTC-LOSJGSFVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.08271210498886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
414.230728214

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H30N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.9891784373333334

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
414.5393

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.847232339355951

> <JCHEM_PKA_STRONGEST_BASIC>
8.167258122567917

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
124.81150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asimadoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05104

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Asimadoline

$$$$


definition_checksum: 1ceca96b7cafc3218378ef3550232c88
format: sdf
definition:
  Mrv0541 02231218062D          

 27 29  0  0  0  0            999 V2000
    2.4115    4.0059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464    4.9757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    5.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    3.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -4.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    3.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -3.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  2  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 19 22  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05105

> <SMILES>
CC1=NOC(CCCOC2=C(C)C=C(C=C2C)C2=NOC(=N2)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
InChIKey=KQOXLKOJHVFTRN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.46116680492911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
381.130026072

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18F3N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.039220539666667

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
381.349

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6388411548778816

> <JCHEM_POLAR_SURFACE_AREA>
74.18

> <JCHEM_REFRACTIVITY>
104.11530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pleconaril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05105

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pleconaril

$$$$


definition_checksum: da42c3251b44a8b773247ce80329a258
format: sdf
definition:
  Mrv0541 02231218062D          

 26 29  0  0  1  0            999 V2000
    8.6275    0.3477    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -1.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119   -0.0648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3612   -0.4829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8262   -0.4772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5406   -0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3545   -1.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5406    0.7602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1119    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262    1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026    0.3477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8147   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5406    1.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833    0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003   -0.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -2.0021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21  2  1  1  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  6  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  6  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  6  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05107

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H29BrO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-16,21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CWVMWSZEMZOUPC-JUAXIXHSSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.98162429590552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
368.135092819

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H29BrO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,13R,15S)-13-bromo-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.436305734666667

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MASS>
369.336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296396321120497

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.860982835344753

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356956075648951

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
91.33559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10R,11S,13R,15S)-13-bromo-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05107

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
HE2000

$$$$


definition_checksum: d6854df0dd4460d7db0b25d95d1666a7
format: sdf
definition:
  Mrv0541 02231218062D          

 21 20  0  0  0  0            999 V2000
    7.0944   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0793   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2543    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05123

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)

> <INCHI_KEY>
InChIKey=SDMBRCRVFFHJKR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20543725321454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
302.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H30O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(5-carboxy-5,5-dimethylpentyl)oxy]-2,2-dimethylhexanoic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
4.108139755

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
302.4064

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.9832717646549325

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.381211773994149

> <JCHEM_PKA_STRONGEST_BASIC>
-4.122647484323162

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
80.64549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(5-carboxy-5,5-dimethylpentyl)oxy]-2,2-dimethylhexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05123

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Gemcabene

$$$$


definition_checksum: 9d3daa7edfe8475061ca493c91e65a96
format: sdf
definition:
  Mrv0541 02231218062D          

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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05128

> <SMILES>
[H][C@@]12C[C@@H](O)CN1C(=O)[C@@]([H])(NC(=O)C(CC(CNC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@H](CO)NC(=O)[C@@]([H])(NC2=O)[C@H](O)CC1=CC=CC=C1)NCCN)NC(=O)C1=CC=C(C=C1)C1=CC=C(OCCCCCCCC)C=C1)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C56H79N9O13/c1-4-5-6-7-8-12-25-78-41-21-19-37(20-22-41)36-15-17-38(18-16-36)50(71)60-42-27-39(58-24-23-57)29-59-54(75)48-49(70)33(2)30-65(48)55(76)43(32-66)61-53(74)47(45(69)26-35-13-10-9-11-14-35)63-52(73)44-28-40(68)31-64(44)56(77)46(34(3)67)62-51(42)72/h9-11,13-22,33-34,39-40,42-49,58,66-70H,4-8,12,23-32,57H2,1-3H3,(H,59,75)(H,60,71)(H,61,74)(H,62,72)(H,63,73)/t33-,34+,39?,40+,42?,43+,44-,45+,46-,47-,48-,49-/m0/s1

> <INCHI_KEY>
InChIKey=JYBUOENGZWTZGU-JZCGONIASA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
119.22263382174381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
1085.579733659

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C56H79N9O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-[(2-aminoethyl)amino]-11,25-dihydroxy-6-[(1R)-1-hydroxy-2-phenylethyl]-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-4-[4-(octyloxy)phenyl]benzamide

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
-1.0718113440000008

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
1086.279

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.82102200775893

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.377201260333125

> <JCHEM_PKA_STRONGEST_BASIC>
9.525383984503996

> <JCHEM_POLAR_SURFACE_AREA>
334.54999999999984

> <JCHEM_REFRACTIVITY>
286.7047999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-[(2-aminoethyl)amino]-11,25-dihydroxy-6-[(1R)-1-hydroxy-2-phenylethyl]-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-4-[4-(octyloxy)phenyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05128

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Aminocandin

$$$$


definition_checksum: cabc09a4a6a70871f75aa5b6c4c26594
format: sdf
definition:
  Mrv0541 02231218062D          

 47 53  0  0  1  0            999 V2000
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    6.3403   -1.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -1.7843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    1.0945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9246    0.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1959    1.9195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6342    1.1111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9055    2.3400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2244   -0.5552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2340   -1.3801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5245   -1.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8053   -1.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8012    0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -0.5718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8960    3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0629    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244   -3.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279    1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136   -0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563    1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2424   -0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2424    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412    1.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8004    2.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8004   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2556   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9930   -0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7935   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3403   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5686   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775   -3.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 20  1  1  6  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
 15  4  1  1  0  0  0
 18  5  1  1  0  0  0
  5 28  1  0  0  0  0
 17  6  1  1  0  0  0
 22  7  1  1  0  0  0
  7 30  1  0  0  0  0
 23  8  1  1  0  0  0
  9 32  1  0  0  0  0
  9 43  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 36  1  0  0  0  0
 12 42  2  0  0  0  0
 13 43  2  0  0  0  0
 21 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 26  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 28 33  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 36  1  0  0  0  0
 31 38  1  0  0  0  0
 32 34  2  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
 35 42  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  2  0  0  0  0
 40 43  1  0  0  0  0
 40 44  2  0  0  0  0
 41 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05129

> <SMILES>
CO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](OC3=CC=CC4=C3C3=C5C(C(=O)OC6=C5C(=C(C)C=C6)C(=O)O3)=C4O)O[C@H](C)[C@H](O)[C@]2(C)O)O[C@H](C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1

> <INCHI_KEY>
InChIKey=MGQRRMONVLMKJL-KWJIQSIXSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
64.68268256696521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
653.210840211

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H35NO13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-3-{[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2,4,6,8,12,14,16(20)-octaene-10,17-dione

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.3452524706971496

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
653.6299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.514832097160497

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.10454137910777

> <JCHEM_PKA_STRONGEST_BASIC>
7.980681017852296

> <JCHEM_POLAR_SURFACE_AREA>
205.69000000000003

> <JCHEM_REFRACTIVITY>
160.65439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-3-{[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2,4,6,8,12,14,16(20)-octaene-10,17-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05129

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Elsamitrucin

$$$$


definition_checksum: bcfaee3b37a0fd981ffed4163293778d
format: sdf
definition:
  Mrv0541 02231218062D          

 25 27  0  0  1  0            999 V2000
    3.7935    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  2  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
    6.6515    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    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
    8.7949   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  2 13  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  6  1  0  0  0  0
  4  9  1  6  0  0  0
  5  7  1  0  0  0  0
  5 10  1  6  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05137

> <SMILES>
CN1[C@H](C[C@H](O)C2=CC=CC=C2)CCC[C@@H]1CC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1

> <INCHI_KEY>
InChIKey=MXYUKLILVYORSK-HBMCJLEFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26507960232233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
337.204179113

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H27NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethan-1-one

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.7834027453333317

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
337.4553

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.998159116300062

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.42222242568753

> <JCHEM_PKA_STRONGEST_BASIC>
8.771676927729155

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
101.51210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-lobeline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05137

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lobeline

$$$$


definition_checksum: 6896179f94973314e716f42bdcdec3ca
format: sdf
definition:
  Mrv0541 02231218062D          

 36 33  0  0  0  0            999 V2000
    4.9205    5.8056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    4.1555    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    7.0431    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2540    4.8701    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0625    4.1555    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1580    6.5201    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.6350    5.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    4.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    1.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2075    1.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    6.2181    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3330    6.5201    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5080    5.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    4.8701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7770    3.7430    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9041    3.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9219    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 26  1  0  0  0  0
  9 33  1  0  0  0  0
 10 29  1  0  0  0  0
 10 34  1  0  0  0  0
 11 30  1  0  0  0  0
 11 35  1  0  0  0  0
 12 31  1  0  0  0  0
 12 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 25 32  2  0  0  0  0
 26 32  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  CHG  8   3   1   4   1   5   1   6   1  13  -1  14  -1  16  -1  17  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05143

> <SMILES>
[Na+].[Na+].[Na+].[Na+].COC1=CC(\C=C/C2=C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)=C(OC)C=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O12P2.4Na/c1-25-13-8-7-12(16(29-31(19,20)21)18(13)30-32(22,23)24)6-5-11-9-14(26-2)17(28-4)15(10-11)27-3;;;;/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/b6-5-;;;;

> <INCHI_KEY>
InChIKey=NRKFVEPAQNCYNJ-YGGCHVFLSA-J

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.23354850212185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
579.986427764

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18Na4O12P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrasodium 3-methoxy-2-(phosphonatooxy)-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl phosphate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
1.7675408539999997

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MASS>
580.2349

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9321060226573157

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3140167611808669

> <JCHEM_PKA_STRONGEST_BASIC>
-4.31959572454476

> <JCHEM_POLAR_SURFACE_AREA>
181.76000000000002

> <JCHEM_REFRACTIVITY>
108.5864

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium 3-methoxy-2-(phosphonatooxy)-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05143

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OXI4503

$$$$


definition_checksum: 061c845c43d70da80438fe595cefd03d
format: sdf
definition:
  Mrv0541 02231218062D          

 25 27  0  0  1  0            999 V2000
    1.6500    0.4678    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.1658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2946   -1.4842    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2946   -0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -1.4336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8821   -0.7697    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0804    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
 12  4  1  1  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05154

> <SMILES>
[O-][N+](=O)C1=CN2C[C@@H](COC2=N1)OCC1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1

> <INCHI_KEY>
InChIKey=ZLHZLMOSPGACSZ-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.25919291995354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
359.072905124

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12F3N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-2-nitro-6-{[4-(trifluoromethoxy)phenyl]methoxy}-5H,6H,7H-imidazo[2,1-b][1,3]oxazine

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
4.136323639333333

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
359.2574

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9894485258761754

> <JCHEM_POLAR_SURFACE_AREA>
91.33000000000001

> <JCHEM_REFRACTIVITY>
73.91180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-2-nitro-6-{[4-(trifluoromethoxy)phenyl]methoxy}-5H,6H,7H-imidazo[2,1-b][1,3]oxazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05154

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PA824

$$$$


definition_checksum: 751afe5e6e115b7a60c98ba1a53a980d
format: sdf
definition:
  Mrv0541 02231218062D          

 23 22  0  0  0  0            999 V2000
    1.6500    2.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05171

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-

> <INCHI_KEY>
InChIKey=QWDCYFDDFPWISL-JEBPEJKESA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
38.38076561921032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
316.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H32O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
6.371143210333334

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MASS>
316.4776

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0240981850566175

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
105.83970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05171

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
E2012

$$$$


definition_checksum: 1056bfe5762f5dbf0a3c75d80ff9126d
format: sdf
definition:
  Mrv0541 02231218062D          

 24 26  0  0  0  0            999 V2000
    4.3035   -0.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807   -0.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4443    0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2412    0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2308    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246    1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6215    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2048    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9913    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0017    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05186

> <SMILES>
CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3

> <INCHI_IDENTIFIER>
InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+

> <INCHI_KEY>
InChIKey=JFIBVDBTCDTBRH-REZTVBANSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.83246483803911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
330.303499226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H38N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(adamantan-2-yl)amino]ethyl}[(2E)-3,7-dimethylocta-2,6-dien-1-yl]amine

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.639481049666665

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MASS>
330.5505

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.244599534414672

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
105.7888

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(adamantan-2-ylamino)ethyl][(2E)-3,7-dimethylocta-2,6-dien-1-yl]amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05186

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SQ109

$$$$


definition_checksum: ef5bbdb8079cfc0db5a12d3e69b84ca0
format: sdf
definition:
  Mrv0541 02231218062D          

 33 34  0  0  0  0            999 V2000
    5.6655   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    3.0938    0.0000 O   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   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 O   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
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    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
    6.3799   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5 33  1  0  0  0  0
  6 33  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 28  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05197

> <SMILES>
CC(C)=CCOC1=CC=C(\C=C\C(=O)C2=C(OCC(O)=O)C=C(OCC=C(C)C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+

> <INCHI_KEY>
InChIKey=GFWRVVCDTLRWPK-KPKJPENVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.219971887580826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
450.204238692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H30O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic acid

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
5.6177869996666665

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MASS>
450.5235

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.770414698599982

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2167386683503345

> <JCHEM_PKA_STRONGEST_BASIC>
-4.418970739163133

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
130.5876

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05197

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sofalcone

$$$$


definition_checksum: 589053fba701a4f477c80ff5196618ce
format: sdf
definition:
  Mrv0541 02231218072D          

 19 21  0  0  0  0            999 V2000
    3.2124   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -1.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    0.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    0.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -0.5042    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 13  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05219

> <SMILES>
NCC1=CC=C(OC2=CC=C3B(O)OCC3=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,8-9,16H2

> <INCHI_KEY>
InChIKey=USQKBFNKMYRGGS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.332151280023187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
255.106673785

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14BNO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(aminomethyl)phenoxy]-1,3-dihydro-2,1-benzoxaborol-1-ol

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.7894897554269678

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MASS>
255.077

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.084095597662206

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.839088125504611

> <JCHEM_PKA_STRONGEST_BASIC>
9.586786431920896

> <JCHEM_POLAR_SURFACE_AREA>
64.71000000000001

> <JCHEM_REFRACTIVITY>
68.3546

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-(aminomethyl)phenoxy]-3H-2,1-benzoxaborol-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05219

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AN2728

$$$$


definition_checksum: f25ee6d613c9855e5b94ad8f5e167d0f
format: sdf
definition:
  Mrv0541 02231218072D          

 32 33  0  0  1  0            999 V2000
    2.8394   13.1369    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.0723    8.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204    5.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    4.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   12.5174    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3114   11.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    7.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3273    7.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9153    6.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7354    6.2380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9895    7.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    7.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473    8.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    5.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    8.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    7.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    8.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462    9.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    4.1477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6215    3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   10.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377    2.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653   11.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421    3.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   11.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745    1.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264    6.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8617    7.8889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
 10  3  1  1  0  0  0
 21  4  1  6  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  6  0  0  0
  8 11  1  0  0  0  0
  8 32  1  6  0  0  0
  9 10  1  0  0  0  0
  9 14  1  6  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 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
 18 19  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  3  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  2   1   1   5  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05229

> <SMILES>
[Na+].[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C1=CC=CC(CCCC([O-])=O)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O5.Na/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28);/q;+1/p-1/b13-12+;/t15?,17-,19+,20+,21-,23-;/m0./s1

> <INCHI_KEY>
InChIKey=YTCZZXIRLARSET-VJRSQJMHSA-M

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.85264875913708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
420.191268713

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H29NaO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 4-[(2S,3R,4R,6S)-4-hydroxy-3-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-trien-9-yl]butanoate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.5970807350000005

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
420.4738

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.785076344202643

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.200712677669536

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4193389705022175

> <JCHEM_POLAR_SURFACE_AREA>
89.82

> <JCHEM_REFRACTIVITY>
123.55930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-[(2S,3R,4R,6S)-4-hydroxy-3-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-trien-9-yl]butanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05229

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Beraprost

$$$$


definition_checksum: 890fce9a2e3acfaac0151e00956f9a45
format: sdf
definition:
  Mrv0541 02231218072D          

 23 26  0  0  1  0            999 V2000
    3.5543    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    1.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241    2.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -0.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    0.6277    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2679    0.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438    2.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195   -1.0793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -1.0850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2818   -2.3396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    1.0175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8068    0.1753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8068    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4188    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924    0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
 18  5  1  6  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  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
 16 21  1  0  0  0  0
 17 23  1  1  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05232

> <SMILES>
[H][C@]12OC3([O-])OC(C4C(O)[NH+]=C(N)NC4(C1O)[C@@H]3O)C2(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-19H,1H2,(H3,12,13,14)/q-1/p+1/t2?,3?,4?,5-,6?,7-,9?,10?,11?/m0/s1

> <INCHI_KEY>
InChIKey=SLBCPBUVHCASIJ-UFHSVNPDSA-O

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
27.83299137289957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
319.101564535

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17N3O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11S,13S)-3-amino-5,12,13,14-tetrahydroxy-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1^{7,11}.0^{1,6}]tetradec-3-en-4-ium-9-olate

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-4.814640943592005

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MASS>
319.268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.78996388816748

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.397875200188546

> <JCHEM_PKA_STRONGEST_BASIC>
9.617314014673424

> <JCHEM_POLAR_SURFACE_AREA>
194.69000000000003

> <JCHEM_REFRACTIVITY>
86.73569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S,13S)-3-amino-5,12,13,14-tetrahydroxy-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1^{7,11}.0^{1,6}]tetradec-3-en-4-ium-9-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05232

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tetrodotoxin

$$$$


definition_checksum: 1647be0fd8432dff86cf75a3ede0fa3b
format: sdf
definition:
  Mrv0541 02231218072D          

 27 29  0  0  0  0            999 V2000
   -3.0312    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    3.7875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    2.9625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562    2.9625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    0.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326    3.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    2.9567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5759    1.7922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1358    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    2.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    0.9830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5181    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    1.2617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    0.4526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -0.0914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166    0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 11  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  5  1  0  0  0  0
  8  9  2  0  0  0  0
 12 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  6  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 17 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 27  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05234

> <SMILES>
C[C@@H]1CC[C@H]([C@@H](O)C(F)(F)F)N1C1=CC2=C(NC(=O)C=C2C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16F6N2O2/c1-8-2-5-13(15(27)17(21,22)23)25(8)9-3-4-12-10(6-9)11(16(18,19)20)7-14(26)24-12/h3-4,6-8,13,15,27H,2,5H2,1H3,(H,24,26)/t8-,13-,15-/m1/s1

> <INCHI_KEY>
InChIKey=HWLLYFXDDGGHOE-BCSUUIJWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.592042619646065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
394.111596996

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16F6N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(2R,5R)-2-methyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.5759087539999994

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
394.3116

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.46928252615428

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.910378648537376

> <JCHEM_PKA_STRONGEST_BASIC>
0.45691050332751826

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
87.96490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2R,5R)-2-methyl-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05234

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LGD2941

$$$$


definition_checksum: fdc93133cc9f78ee2475dd357b231f07
format: sdf
definition:
  Mrv0541 02231218072D          

 42 45  0  0  1  0            999 V2000
    3.7935    0.3077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.1673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0804   -1.3423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180   -2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.1673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5654   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    0.3077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -3.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -0.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 19  2  0  0  0  0
 20  3  1  6  0  0  0
  4 27  2  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
 21  8  1  6  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 41  1  6  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 42  1  6  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 34 39  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05251

> <SMILES>
[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1

> <INCHI_KEY>
InChIKey=QAGYKUNXZHXKMR-HKWSIXNMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
63.80175119669938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
567.313077633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H45N3O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.718828143297151

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MASS>
567.782

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.133902964318661

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.317773751033906

> <JCHEM_PKA_STRONGEST_BASIC>
8.177132492136975

> <JCHEM_POLAR_SURFACE_AREA>
101.89999999999999

> <JCHEM_REFRACTIVITY>
162.67449999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nelfinavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05251

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VRX496

$$$$


definition_checksum: a5ac725b0d99bfb21960a0d517d43c28
format: sdf
definition:
  Mrv0541 02231218072D          

 25 27  0  0  1  0            999 V2000
    1.6500    2.5560    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    1.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932   -1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -2.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    1.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05252

> <SMILES>
CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3

> <INCHI_KEY>
InChIKey=PQKBPHSEKWERTG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.67695888204412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
361.071700334

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16ClNO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.500225566666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
361.776

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.86370707495511

> <JCHEM_POLAR_SURFACE_AREA>
70.78999999999999

> <JCHEM_REFRACTIVITY>
89.8014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenoxaprop-ethyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05252

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ACCLAIM

$$$$


definition_checksum: 673a2ca9eec77932f4c9ab13d88cb0a4
format: sdf
definition:
  Mrv0541 02231218072D          

 11 12  0  0  0  0            999 V2000
    3.0793    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -0.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -1.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  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
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05262

> <SMILES>
O=C1NC(=O)C2=CNNC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)

> <INCHI_KEY>
InChIKey=HXNFUBHNUDHIGC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.598807209384207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
152.033425392

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H,2H,4H,5H,6H-pyrazolo[3,4-d]pyrimidine-4,6-dione

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-1.6700113939999999

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MASS>
152.1109

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.509940712611563

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.185454638453015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6827801224107626

> <JCHEM_POLAR_SURFACE_AREA>
82.59

> <JCHEM_REFRACTIVITY>
55.3527

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxypurinol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05262

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Oxypurinol

> <SYNONYMS>
1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione; Oxipurinolum; Oxoallopurinol

$$$$


definition_checksum: d071b5bc902f42eb5c15b14e766e448e
format: sdf
definition:
  Mrv0541 02231218072D          

 24 25  0  0  1  0            999 V2000
    3.0791    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    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   -1.4438    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
    4.5080   -2.2688    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    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    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
    5.9370   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -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
  7  1  1  1  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  1  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  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 17  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 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05284

> <SMILES>
COC1=CC(=CC(OC)=C1OC)[C@@H](O)CC1=CC(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m0/s1

> <INCHI_KEY>
InChIKey=LGZKGOGODCLQHG-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.480468163495544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
334.141638436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2S)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.3445470566666664

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
334.3637

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.306262343593033

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.98786823758629

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1147028540248414

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
89.74539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2S)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05284

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CA4P

$$$$


definition_checksum: 7a8420b447284c550e9e381dfde39f60
format: sdf
definition:
  Mrv0541 02231218072D          

 22 22  0  0  0  0            999 V2000
    3.9849    4.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    3.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05286

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

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

> <INCHI_KEY>
InChIKey=KKGQTZUTZRNORY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.812961512922016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
307.251129305

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H33NO2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.060977925999999

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
307.4708

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.109766255181373

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.41136347343388

> <JCHEM_PKA_STRONGEST_BASIC>
9.376716884398872

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
93.28000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fingolimod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05286

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
FTY 720

$$$$


definition_checksum: 4dd07a22226aab55e1715713d0a937ee
format: sdf
definition:
  Mrv0541 02231218072D          

 30 33  0  0  1  0            999 V2000
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    0.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  2 20  2  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  1  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05288

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1

> <INCHI_KEY>
InChIKey=YUWPMEXLKGOSBF-GACAOOTBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.44356663600374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
386.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H30O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),6-dien-14-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.6194771606666674

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
386.4813

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.408739112180196

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.606714504383472

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8443547363191906

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
105.80899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anecortave

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05288

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
anecortave acetate

$$$$


definition_checksum: d0da4ec4b14f5fc6f995933b74373e85
format: sdf
definition:
  Mrv0541 02231218072D          

 18 19  0  0  1  0            999 V2000
    1.6500    0.7466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  6  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05289

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=SYTBZMRGLBWNTM-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.30572166607113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
244.089957865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13FO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(3-fluoro-4-phenylphenyl)propanoic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.943907682

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
244.2609

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.421757643734796

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.29270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flurbiprofen

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05289

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MPC-7869

$$$$


definition_checksum: 66d42d98042841dfec5fcc16f69974e6
format: sdf
definition:
  Mrv0541 02231218072D          

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

> <DATABASE_ID>
DB05291

> <SMILES>
CCN(CC)CC(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)

> <INCHI_KEY>
InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.765610032699158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
234.173213336

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.842913359666667

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MASS>
234.3373

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.775423132503192

> <JCHEM_PKA_STRONGEST_BASIC>
7.754504502964598

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
73.92960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lidocaine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05291

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
lidocaine patch

$$$$


definition_checksum: 7c5aab5761ad523e1849034fc0ca8be3
format: sdf
definition:
  Mrv0541 02231218072D          

 37 39  0  0  1  0            999 V2000
    8.3714    6.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7316    2.5874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.5109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2131    1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879    3.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952    3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    3.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0515    4.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8588    4.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3309    5.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8993    5.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.2016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.6142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0930   -5.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837    2.6898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
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 29 31  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05295

> <SMILES>
OCCCO[C@H]1[C@@H](O)C\C(=C\C=C2/CCC[C@]3(C)[C@]([H])(CC[C@@]23[H])[C@H](C)CCCC(O)(C)C)C(=C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26+,27+,28+,30-/m1/s1

> <INCHI_KEY>
InChIKey=FZEXGDDBXLBRTD-SJSKTVLPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.469525885884494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
490.36582471

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H50O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
3.6734305463333334

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
490.715

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.22827382578496

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.375304261394838

> <JCHEM_PKA_STRONGEST_BASIC>
-1.253931336901632

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
143.53849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05295

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ED-71

$$$$


definition_checksum: c7d567ca8a7cc365cb358533990556c2
format: sdf
definition:
  Mrv0541 02231218072D          

 72 73  0  0  0  0            999 V2000
   18.7597    9.7165    0.0000 Lu  0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    3.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4802    8.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5425    9.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155   13.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   11.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2279   15.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2545   11.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0677    6.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8079    7.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2278    8.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677    8.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3051    8.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8154   10.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7176    9.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8154   11.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9549   10.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   12.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7798   10.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2279   13.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0172   11.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155   14.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4296   11.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155   16.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6669   12.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8228   19.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428   10.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372   18.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    9.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05296

> <SMILES>
[Lu].CC(O)=O.CC(O)=O.CCC1=C(CC)C2=N\C\1=C/C1=N/C(=C\N=C3/C=C(OCCOCCOCCOC)C(OCCOCCOCCOC)=C/C/3=N\C=C3/N/C(=C\2)C(CCCO)=C3C)/C(C)=C1CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C48H67N5O10.2C2H4O2.Lu/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;/h27-32,52,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;

> <INCHI_KEY>
InChIKey=ISYPMTHOLIXZHJ-WRIGXHCHSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
104.10907934726308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
1168.471820037

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C52H75LuN5O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4,5-diethyl-24-(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(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol bis(acetic acid) lutetium

> <JCHEM_LOGP>
6.764884776000001

> <JCHEM_MASS>
1169.144

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.99871670158237

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.510243123140839

> <JCHEM_PKA_STRONGEST_BASIC>
4.472025903623705

> <JCHEM_POLAR_SURFACE_AREA>
181.64999999999998

> <JCHEM_REFRACTIVITY>
242.46899999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[4,5-diethyl-24-(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(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol bis(acetic acid) lutetium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05296

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
motexafin lutetium

$$$$


definition_checksum: 331df503352077e5504b82c5d1237338
format: sdf
definition:
  Mrv0541 02231218082D          

 87 93  0  0  1  0            999 V2000
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05297

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@]3([H])[C@@](C)([C@@H](O)C[C@@]4([H])OC[C@@]34OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)[C@@H](NC(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C69H81NO15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35-42-55(74)83-59(57(49-36-29-26-30-37-49)70-63(76)50-38-31-27-32-39-50)65(78)82-52-44-69(79)62(84-64(77)51-40-33-28-34-41-51)60-67(7,53(73)43-54-68(60,45-80-54)85-48(4)72)61(75)58(81-47(3)71)56(46(52)2)66(69,5)6/h9-10,12-13,15-16,18-19,21-22,24-34,36-41,52-54,57-60,62,73,79H,8,11,14,17,20,23,35,42-45H2,1-7H3,(H,70,76)/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-/t52-,53-,54+,57-,58+,59+,60-,62-,67+,68-,69+/m0/s1

> <INCHI_KEY>
InChIKey=LRCZQSDQZJBHAF-PUBGEWHCSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
124.21251318798869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
1163.560620927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C69H81NO15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-phenyl-3-(phenylformamido)propanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
6.99

> <JCHEM_LOGP>
10.955775972333331

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MASS>
1164.3791

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.119888670104764

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.373854118002297

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0392073051055748

> <JCHEM_POLAR_SURFACE_AREA>
227.35999999999999

> <JCHEM_REFRACTIVITY>
326.19149999999956

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dha-paclitaxel

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05297

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
DHA-paclitaxel

> <BRANDS>
Benlysta

$$$$


definition_checksum: b66e9617b0d8b76671515dd106e68502
format: sdf
definition:
  Mrv0541 02231218082D          

 26 28  0  0  0  0            999 V2000
    6.3345    1.0747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -1.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -2.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    3.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996    1.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    2.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9526   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3815   -1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
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  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
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  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
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  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
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 21 26  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05298

> <SMILES>
CCOC1=C(OCC)C=C(C=C1)C1=NC(=CS1)C1=NC(=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)

> <INCHI_KEY>
InChIKey=XDBHURGONHZNJF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.857741729209096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
370.098727764

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-2-carboxylic acid

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.299769043666666

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MASS>
370.422

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6154816902667974

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6825177392815002

> <JCHEM_POLAR_SURFACE_AREA>
81.54

> <JCHEM_REFRACTIVITY>
107.91109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetomilast

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05298

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OPC-6535

$$$$


definition_checksum: 1b11b7147060605afcce4ba0e1e6e816
format: sdf
definition:
  Mrv0541 02231218082D          

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    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>
DB05302

> <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>
DB05302

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
naltrexone depot

$$$$


definition_checksum: 3b2f11a678b06ee8db311341d3bb76f3
format: sdf
definition:
  Mrv0541 02231218082D          

 32 34  0  0  1  0            999 V2000
    7.9284    4.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2886    1.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -0.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7701    0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.8494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.7238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -3.7238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0791   -4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406    1.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -0.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
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 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
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 26 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05314

> <SMILES>
C[C@H](CCCC(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

> <INCHI_KEY>
InChIKey=GMRQFYUYWCNGIN-NKMMMXOESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.36733330955262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
416.329045274

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H44O3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
4.3507409966666675

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
416.6365

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760735944

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609845417

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2544418727034898

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.53249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcitriol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05314

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
DN-101

$$$$


definition_checksum: 43f1ca2187e2fe83466dec89e7d439d7
format: sdf
definition:
  Mrv0541 02231218082D          

 72 75  0  0  1  0            999 V2000
    7.2659    7.5242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659   16.6984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 39  1  0  0  0  0
 36 38  2  0  0  0  0
 36 40  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  2  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 49  2  0  0  0  0
 44 50  2  0  0  0  0
 45 49  1  0  0  0  0
 46 50  1  0  0  0  0
 47 51  2  0  0  0  0
 47 53  1  0  0  0  0
 48 52  2  0  0  0  0
 48 54  1  0  0  0  0
 51 55  1  0  0  0  0
 52 56  1  0  0  0  0
 53 57  2  0  0  0  0
 54 58  2  0  0  0  0
 55 59  2  0  0  0  0
 56 60  2  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 61 63  1  0  0  0  0
 62 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 70 72  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05316

> <SMILES>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.CC(C)COC1=CC=C(CNC(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)C=C1.CC(C)COC1=CC=C(CNC(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C25H34FN3O2.C4H6O6/c2*1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;5-1(3(7)8)2(6)4(9)10/h2*4-11,19,23H,12-18H2,1-3H3,(H,27,30);1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1

> <INCHI_KEY>
InChIKey=RGSULKHNAKTFIZ-CEAXSRTFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.370273599376446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
1004.543449028

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C54H74F2N6O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; bis(3-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-{[4-(2-methylpropoxy)phenyl]methyl}urea)

> <JCHEM_LOGP>
4.012280543666666

> <JCHEM_MASS>
1005.1964

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.662267049957006

> <JCHEM_PKA_STRONGEST_BASIC>
8.442151425116945

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
122.93280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(+)-tartaric acid; bis(3-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-{[4-(2-methylpropoxy)phenyl]methyl}urea)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05316

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ACP-103

$$$$


definition_checksum: c2c85fe666aa29ca25d24d5c3b44a39f
format: sdf
definition:
  Mrv0541 02231218082D          

 22 22  0  0  0  0            999 V2000
    6.3799    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05318

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+

> <INCHI_KEY>
InChIKey=YKPUWZUDDOIDPM-SOFGYWHQSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.32071362065211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
305.199093735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H27NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.7496695443333334

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MASS>
305.4119

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.950140339612052

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.928691716239767

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5195533412013454

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
90.31740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
capsaicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05318

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NGX-4010

$$$$


definition_checksum: 2b2eea93a6dd354884ba9728215312b6
format: sdf
definition:
  Mrv0541 02231218082D          

 26 29  0  0  1  0            999 V2000
    5.0556    3.4435    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9685    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0591   -2.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -3.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -1.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267   -1.5066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9592   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05327

> <SMILES>
FC1=C(CN2C(=O)C3=CC=CN3[C@@]3(CC(=O)NC3=O)C2=O)C=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=QCVNMNYRNIMDKV-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.01521982390569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
418.991696707

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H11BrFN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3'-[(4-bromo-2-fluorophenyl)methyl]-3',4'-dihydro-2'H-spiro[pyrrolidine-3,1'-pyrrolo[1,2-a]pyrazine]-2,2',4',5-tetrone

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.7872718989999998

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
420.189

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.94012868090507

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.51522855726959

> <JCHEM_PKA_STRONGEST_BASIC>
-6.933976014773099

> <JCHEM_POLAR_SURFACE_AREA>
88.48

> <JCHEM_REFRACTIVITY>
90.49790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3'-[(4-bromo-2-fluorophenyl)methyl]spiro[pyrrolidine-3,1'-pyrrolo[1,2-a]pyrazine]-2,2',4',5-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05327

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AS-3201

$$$$


definition_checksum: f6b163af2ab71422d2512cd52094ce0b
format: sdf
definition:
  Mrv0541 02231218082D          

 26 28  0  0  1  0            999 V2000
    5.3019    5.6001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7873    1.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7873    3.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    2.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    2.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    0.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438    2.1615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    2.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3583    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5017    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5017    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2392    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2392    3.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 26  1  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05339

> <SMILES>
Cl.C(CNC[C@H]1COC2=CC=CC=C2O1)COC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO5.ClH/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17;/h1-2,4-7,10,15,20H,3,8-9,11-13H2;1H/t15-;/m0./s1

> <INCHI_KEY>
InChIKey=GGNCUSDIUUCNKE-RSAXXLAASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.059539223882524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
379.118650526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22ClNO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2H-1,3-benzodioxol-5-yloxy)propyl][(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]amine hydrochloride

> <JCHEM_LOGP>
2.5089848099999994

> <JCHEM_MASS>
379.835

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.101932291100443

> <JCHEM_POLAR_SURFACE_AREA>
58.18000000000001

> <JCHEM_REFRACTIVITY>
90.59450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[3-(2H-1,3-benzodioxol-5-yloxy)propyl][(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]amine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05339

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MN-305

$$$$


definition_checksum: f061bc00f48dfb05557c1b7408eeb57b
format: sdf
definition:
  Mrv0541 02231218082D          

 39 42  0  0  1  0            999 V2000
    9.2396    6.2215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230    7.5259    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.9763    4.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    3.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    4.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196    3.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1575    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1548    7.0421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4190    6.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0602    6.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    3.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    2.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    2.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    3.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    3.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982    3.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    3.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    3.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    4.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6562    4.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4940    3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3244    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1624    4.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0775    5.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 37  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 26  2  0  0  0  0
  6 30  1  0  0  0  0
  6 33  1  0  0  0  0
  7 32  2  0  0  0  0
  8 33  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05340

> <SMILES>
[Na+].CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COC(=O)C1=CC(=CC=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O9S.Na/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36;/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36);/q;+1/p-1

> <INCHI_KEY>
InChIKey=RWFZSORKWFPGNE-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.747830391558594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
566.158647955

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H31NaO9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3-[(2-{14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethoxy)carbonyl]benzene-1-sulfonate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
0.8067980463159506

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
566.595

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.61009476380054

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.518245942415681

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513437470617395

> <JCHEM_POLAR_SURFACE_AREA>
158.1

> <JCHEM_REFRACTIVITY>
137.81609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-[(2-{14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethoxy)carbonyl]benzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05340

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ATL-2502

$$$$


definition_checksum: f048b6ba7740843637560f8d238986e0
format: sdf
definition:
  Mrv0541 02231218082D          

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

> <DATABASE_ID>
DB05343

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=YCYMCMYLORLIJX-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.22799581553024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
186.161979948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H22O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-propyloctanoic acid

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.1321570659999995

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
186.2912

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.235131420133187

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.052099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arundic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05343

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ONO-2506

$$$$


definition_checksum: 77c0cf51fa037431402e065a6ac81ede
format: sdf
definition:
  Mrv0541 02231218082D          

 16 17  0  0  0  0            999 V2000
    6.0807    0.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006    2.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.2422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05347

> <SMILES>
NC1=NC(=O)C2=C(N1)N(COCCO)C=N2

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)

> <INCHI_KEY>
InChIKey=MKUXAQIIEYXACX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.50793372513306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
225.086189243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2-hydroxyethoxy)methyl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.0319567660000002

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MASS>
225.2046

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.11725876431052

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.986608032207476

> <JCHEM_PKA_STRONGEST_BASIC>
2.6261777857739976

> <JCHEM_POLAR_SURFACE_AREA>
114.75999999999999

> <JCHEM_REFRACTIVITY>
54.6334

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aciclovir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05347

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
iontophoretic acyclovir

$$$$


definition_checksum: ec2d115a29bd0b4341260fa2adff130a
format: sdf
definition:
  Mrv0541 02231218082D          

 26 30  0  0  1  0            999 V2000
    6.2164    1.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177   -1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    1.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    0.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615   -0.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -0.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924    2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244    0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260    0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5821   -0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766   -1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876   -0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2231   -1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0436   -1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  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 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  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>
DB05360

> <SMILES>
CCCN1C2=C(NC(=N2)C23CC4CC2CC(C3)C4)C(=O)N(CCC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)

> <INCHI_KEY>
InChIKey=PJBFVWGQFLYWCB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.667502929806744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
356.22122616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dipropyl-8-{tricyclo[3.3.1.0^{3,7}]nonan-3-yl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.270957111000001

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
356.4619

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.834110853710004

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7196866761606945

> <JCHEM_POLAR_SURFACE_AREA>
69.3

> <JCHEM_REFRACTIVITY>
99.06399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rolofylline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05360

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
KW-3902

$$$$


definition_checksum: e4de3c8cc45875c8849a6e5ffc46643f
format: sdf
definition:
  Mrv0541 02231218082D          

 37 41  0  0  1  0            999 V2000
    7.1785    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5896    1.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6514   -0.7845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4321    0.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -1.1970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9135   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502   -2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2527    0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7365   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3514    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -1.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 26  1  0  0  0  0
  2 18  2  0  0  0  0
  3 26  2  0  0  0  0
  4 29  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  1  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  6  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 37  1  1  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  1  0  0  0
 14 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 29  1  0  0  0  0
 26 32  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 33  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05366

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1

> <INCHI_KEY>
InChIKey=OOLLAFOLCSJHRE-ZHAKMVSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.953741310194715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
475.272258677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H37NO4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.621887189666666

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MASS>
475.6191

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.051852083777042

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.802454812687618

> <JCHEM_PKA_STRONGEST_BASIC>
4.8896325372490175

> <JCHEM_POLAR_SURFACE_AREA>
63.68000000000001

> <JCHEM_REFRACTIVITY>
138.4373

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11S,14R,15S,17R)-14-acetyl-17-[4-(dimethylamino)phenyl]-15-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-14-yl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05366

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CDB-2914

$$$$


definition_checksum: f73e089cf865ba4504b0956400e47f88
format: sdf
definition:
  Mrv0541 02231218082D          

 18 19  0  0  0  0            999 V2000
    2.4751   -2.8876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.8876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05377

> <SMILES>
ClC1=CC=C(OS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H

> <INCHI_KEY>
InChIKey=RZXLPPRPEOUENN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.269720408429567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
301.957120226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chlorophenyl 4-chlorobenzene-1-sulfonate

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.398161056666666

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
303.161

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
70.55000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitran

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05377

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
K101

$$$$


definition_checksum: 8b525685ce48f9f028a101815fcb5006
format: sdf
definition:
  Mrv0541 02231218082D          

 27 27  0  0  1  0            999 V2000
   10.1452   -1.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957   -3.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -3.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -1.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6931   -1.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3606   -1.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1056   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2806   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931   -0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   -2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433   -2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302   -2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8366    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5346    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8366    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511    3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -2.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 11  1  0  0  0  0
  7  8  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
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05379

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1

> <INCHI_KEY>
InChIKey=OJLOPKGSLYJEMD-URPKTTJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.377895510563874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
382.271924326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H38O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl]heptanoate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.8577550579999986

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
382.5341

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.426349684612113

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.680622594807385

> <JCHEM_PKA_STRONGEST_BASIC>
-0.950334136392576

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
107.87979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
misoprostol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05379

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
APL-202

$$$$


