# compounds

name: 1361
definition_checksum: dfce49e0c3e37ad5d572e8ca16b698de
format: sdf
definition:
1361
  Mrv0541 02231215242D          

 57 60  0  0  1  0            999 V2000
    5.5245   -2.9833    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
    6.6515    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6515   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3495   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0804   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7949   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7949   -3.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0804   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -3.0938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659    1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7949    2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0804    3.0938    0.0000 C   0  0  2  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
    6.6515   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.0313    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
   10.2239    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
  1 21  1  0  0  0  0
 20  2  1  1  0  0  0
 29  2  1  1  0  0  0
 24  3  1  1  0  0  0
 38  3  1  6  0  0  0
  4 29  1  0  0  0  0
  4 37  1  0  0  0  0
  5 23  2  0  0  0  0
 27  6  1  1  0  0  0
  6 50  1  0  0  0  0
  7 35  1  0  0  0  0
  7 39  1  0  0  0  0
 32  8  1  6  0  0  0
  8 52  1  0  0  0  0
  9 38  1  0  0  0  0
  9 45  1  0  0  0  0
 10 39  2  0  0  0  0
 43 11  1  1  0  0  0
 11 54  1  0  0  0  0
 44 12  1  6  0  0  0
 12 56  1  0  0  0  0
 13 50  2  0  0  0  0
 14 52  2  0  0  0  0
 15 56  2  0  0  0  0
 33 16  1  1  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  6  0  0  0
 20 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 30  1  6  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 34  1  6  0  0  0
 27 31  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  1  0  0  0
 29 32  1  0  0  0  0
 31 35  1  0  0  0  0
 31 41  1  1  0  0  0
 32 33  1  0  0  0  0
 33 36  1  0  0  0  0
 35 46  1  6  0  0  0
 36 37  1  0  0  0  0
 37 47  1  1  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 51  1  1  0  0  0
 50 53  1  0  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01361

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1

> <INCHI_KEY>
InChIKey=LQCLVBQBTUVCEQ-QTFUVMRISA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
86.07541324039954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
813.451070479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C41H67NO15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R,6S,7S,8R,11R,12S,13R,14S,15S)-14-{[(2S,3R,4S,6R)-3-(acetyloxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-12-{[(2R,4S,5S,6S)-5-(acetyloxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadecan-6-yl acetate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.298514644666666

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
813.9684

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.753065354218315

> <JCHEM_PKA_STRONGEST_BASIC>
7.867024279540295

> <JCHEM_POLAR_SURFACE_AREA>
184.19

> <JCHEM_REFRACTIVITY>
201.14699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
troleandomycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01361

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Troleandomycin

> <BRANDS>
Tao

$$$$


name: 1362
definition_checksum: 4f008ef05d12afd89bbd61d523e9d892
format: sdf
definition:
1362
  Mrv0541 02231215242D          

 34 34  0  0  1  0            999 V2000
    3.5220    0.8250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    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
    4.2365   -0.4125    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
    4.9509   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.3001    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
    6.3799   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -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
    2.8075   -2.0625    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
    2.8075   -2.8876    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
    7.8089   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  2  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 28  1  0  0  0  0
 15 27  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 25 32  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01362

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

> <INCHI_KEY>
InChIKey=NTHXOOBQLCIOLC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
60.36743918980312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
820.880309705

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26I3N3O9

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.82

> <JCHEM_LOGP>
-1.9508224550000004

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
821.1379

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.640064252705955

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.731378579658136

> <JCHEM_PKA_STRONGEST_BASIC>
-2.953789819233646

> <JCHEM_POLAR_SURFACE_AREA>
199.89

> <JCHEM_REFRACTIVITY>
148.8389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iohexol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01362

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iohexol

> <SYNONYMS>
N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamide

> <BRANDS>
Histodenz; Nycodenz; Omnipaque

$$$$


name: 1364
definition_checksum: c39a2084cf3142ea93820740e0dca2c5
format: sdf
definition:
1364
  Mrv0541 02231215242D          

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

> <DATABASE_ID>
DB01364

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

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

> <INCHI_KEY>
InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.796313018057113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3178347283333334

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
165.2322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.889531450472283

> <JCHEM_PKA_STRONGEST_BASIC>
9.524908674853327

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
49.68730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ephedrine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01364

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ephedrine

$$$$


name: 1365
definition_checksum: 90c4d0b34013114b94e170e13f052ddc
format: sdf
definition:
1365
  Mrv0541 02231215242D          

 12 12  0  0  0  0            999 V2000
    3.7935    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01365

> <SMILES>
CNC(C)(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3

> <INCHI_KEY>
InChIKey=RXQCGGRTAILOIN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.792070710822898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
163.136099549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(2-methyl-1-phenylpropan-2-yl)amine

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.5174075436666663

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MASS>
163.2594

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.301995935383097

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
53.11800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mephentermine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01365

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mephentermine

> <BRANDS>
Wyamine; Wyfentermina

> <SALTS>
Mephentermine sulfate

$$$$


name: 1366
definition_checksum: 788bebe45b3606a19926675f3b15db1f
format: sdf
definition:
1366
  Mrv0541 02231215242D          

 21 22  0  0  1  0            999 V2000
    4.5080    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059   -1.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -1.9633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2 17  1  0  0  0  0
  3 21  2  0  0  0  0
  6  4  1  6  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01366

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1

> <INCHI_KEY>
InChIKey=FKNXQNWAXFXVNW-BLLLJJGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.690534184310707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
290.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H22N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.8841294780789967

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
290.3575

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.85214184838265

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.519182500786261

> <JCHEM_PKA_STRONGEST_BASIC>
9.88406214069453

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
84.5808

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procaterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01366

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Procaterol

$$$$


name: 1367
definition_checksum: 0fbba6384b954b3a61b546b9aa8af942
format: sdf
definition:
1367
  Mrv0541 02231215242D          

 13 14  0  0  1  0            999 V2000
    4.1159    0.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3412   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01367

> <SMILES>
C#CCN[C@@H]1CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1

> <INCHI_KEY>
InChIKey=RUOKEQAAGRXIBM-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.245577692260497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
171.104799421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.3039019329999997

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
171.2383

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.687241073617077

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
54.46700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rasagiline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01367

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rasagiline

$$$$


definition_checksum: 93f9e82e1a4233ca1fbe59f4d8d90912
format: sdf
definition:
 
  Mrv0541 02231215242D          

 73 80  0  0  1  0            999 V2000
   18.5150  -10.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5150  -11.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2679   -9.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8039   -9.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2261  -11.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8039  -11.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0929  -10.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9790  -11.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2261  -12.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0929  -11.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3818   -9.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6900  -11.5643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3818  -11.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6707  -10.3513    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6900  -12.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4011  -11.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9596   -9.9330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9790  -12.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4011  -12.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1122  -11.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4011  -10.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2485  -10.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9596   -9.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9790  -13.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4011  -13.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8233  -11.1460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8302   -9.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5375   -9.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2485   -8.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6900  -14.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5344  -11.5643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6668   -9.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5375   -9.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5762  -13.1537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2873  -13.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2873  -14.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9984  -13.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9984  -14.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5762  -14.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9984  -15.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7095  -14.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5762  -15.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2873  -16.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2679   -9.0964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9790  -10.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9790   -8.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5150   -8.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5150   -7.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2261   -7.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2261   -6.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4732   -6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7621   -6.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7621   -7.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4732   -5.3737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2261   -4.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7621   -4.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6900   -9.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9790   -7.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6900   -9.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2455  -11.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2455  -10.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9566  -11.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8233  -12.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5344   -9.8911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5344   -9.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7814  -10.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1540   -9.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2455   -8.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5723   -8.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7357   -8.2599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8233   -7.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1540   -6.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4848   -7.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  6  0  0  0
 12 16  1  0  0  0  0
 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  2  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
 31 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
  7 10  1  0  0  0  0
 25 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 42 43  2  0  0  0  0
  3 44  1  0  0  0  0
  3 45  2  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 46 57  1  0  0  0  0
 46 58  1  0  0  0  0
 57 59  2  0  0  0  0
 31 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 26 63  1  6  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  6  0  0  0
 66 67  1  0  0  0  0
 65 68  2  0  0  0  0
 70 69  1  6  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 70 73  1  0  0  0  0
 57 70  1  0  0  0  0
 69 65  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01369

> <SMILES>
CC[C@H]1NC(=O)[C@@H](NC(=O)C2=NC=CC=C2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C2CC(=O)C(CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](CC2=CC=C(C=C2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35?,37-,38+,39?,40+,43-,44+,45+/m1/s1

> <INCHI_KEY>
InChIKey=WTHRRGMBUAHGNI-MJWHERSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
107.02066453104453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
1021.473160099

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C53H67N9O10S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,12R,15S,16R,19S)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.1781591559571076

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
1022.218

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.4669762856432

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.447673751399889

> <JCHEM_PKA_STRONGEST_BASIC>
8.282244610604694

> <JCHEM_POLAR_SURFACE_AREA>
231.20000000000002

> <JCHEM_REFRACTIVITY>
272.84029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6S,12R,15S,16R,19S)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01369

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Quinupristin

$$$$


name: 1375
definition_checksum: c460404fa8ae7c287d43366a958bfac3
format: sdf
definition:
1375
  Mrv0541 02231215242D          

  8  5  0  0  0  0            999 V2000
    2.6203   -0.0152    0.0000 Al  0  0  0  0  0  1  0  0  0  0  0  0
    3.3350    0.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203   -0.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   -0.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784   -0.0152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01375

> <SMILES>
O.O.NCC(=O)O[Al]

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO2.Al.2H2O/c3-1-2(4)5;;;/h1,3H2,(H,4,5);;2*1H2/q;+1;;/p-1

> <INCHI_KEY>
InChIKey=RBNPZEHAODHBPZ-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.338129382548987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
137.02687119

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H8AlNO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
$l^{1}-alumanyl 2-aminoacetate dihydrate

> <JCHEM_LOGP>
0.49019999999999997

> <JCHEM_MASS>
137.0708

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.187199589588061

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
15.0758

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
$l^{1}-alumanyl 2-aminoacetate dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01375

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dihydroxyaluminium

$$$$


name: 1377
definition_checksum: 4e0898286e683f985593a9385787d4f2
format: sdf
definition:
1377
  Mrv0541 02231215242D          

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

> <DATABASE_ID>
DB01377

> <SMILES>
O=[Mg]

> <INCHI_IDENTIFIER>
InChI=1S/Mg.O

> <INCHI_KEY>
InChIKey=CPLXHLVBOLITMK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
2.8789761653518973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
39.97995652

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
MgO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxomagnesium

> <JCHEM_LOGP>
-1.1014

> <JCHEM_MASS>
40.304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
13.094809265384717

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
1.4429

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
magnesium oxide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01377

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Magnesium oxide

$$$$


name: 1380
definition_checksum: df9014516e65d2cbb668db5c57d0c0f9
format: sdf
definition:
1380
  Mrv0541 02231215242D          

 32 35  0  0  1  0            999 V2000
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    0.2246    0.0000 O   0  0  0  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
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  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
    3.9196   -0.7431    0.0000 C   0  0  2  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
    5.3849    0.9126    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
    5.3981   -1.5966    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
    6.0993    1.3251    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
    4.6572   -2.0321    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
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.3660   -1.6083    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
    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
    5.2420    0.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 17  2  0  0  0  0
  3 22  2  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  6  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  1  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 32  1  6  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01380

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1

> <INCHI_KEY>
InChIKey=ITRJWOMZKQRYTA-RFZYENFJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.25027406896224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
402.204238692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H30O6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.1018060986666662

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
402.4807

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.40739560238396

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.601158843129117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.846796353544568

> <JCHEM_POLAR_SURFACE_AREA>
97.73999999999998

> <JCHEM_REFRACTIVITY>
105.62629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cortisone acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01380

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cortisone acetate

> <BRANDS>
Cortone Acetate 

$$$$


name: 1382
definition_checksum: ddb013d703d3299b02a70356f371050b
format: sdf
definition:
1382
  Mrv0541 02231215242D          

 21 22  0  0  0  0            999 V2000
    3.7935    2.2688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 N   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
    4.5080    3.5063    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
    3.0791    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  2  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01382

> <SMILES>
COCCOC1=CN=C(NS(=O)(=O)C2=CC=CC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)

> <INCHI_KEY>
InChIKey=QFWPJPIVLCBXFJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.293111988119396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
309.078326673

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.011539988

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
309.341

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.918319801689379

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3934878568972304

> <JCHEM_POLAR_SURFACE_AREA>
90.41000000000001

> <JCHEM_REFRACTIVITY>
77.00719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycodiazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01382

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Glycodiazine

> <BRANDS>
Glycanol; Glyconormal; Gondafon; Lycanol; Redul

$$$$


name: 1384
definition_checksum: ce7036d38de8263cecbcced4921d0202
format: sdf
definition:
1384
  Mrv0541 02231215262D          

 32 35  0  0  1  0            999 V2000
    4.6603   -2.9528    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.4044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.4206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.8331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.4206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    0.6558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.0081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703    0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -0.8388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.1278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9130   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -0.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
 11  2  1  6  0  0  0
 15  3  1  1  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  6  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  6  0  0  0
 16 20  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  1  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01384

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1

> <INCHI_KEY>
InChIKey=MKPDWECBUAZOHP-AFYJWTTESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.839444860748365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
392.199902243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29FO5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.298243457666665

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
392.4611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.835536418093941

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.44874209098261

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851477700279718

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
102.78829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paramethasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01384

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Paramethasone

$$$$


name: 1390
definition_checksum: d9f88ac0352b53f5e86f94dfcb4607f2
format: sdf
definition:
1390
  Mrv0541 02231215282D          

  5  3  0  0  0  0            999 V2000
    2.5864    0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.4429    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01390

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

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1

> <INCHI_KEY>
InChIKey=UIIMBOGNXHQVGW-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.8614967558834117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
83.982338573

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CHNaO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrogen carbonate

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
0.96

> <JCHEM_MASS>
84.0066

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.638414228618219

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.052541895520343

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
20.335300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium bicarbonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01390

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sodium bicarbonate

> <SYNONYMS>
Baking soda; Bicarbonate of soda; Carbonic acid monosodium salt; Sodium acid carbonate; Sodium hydrogen carbonate; Sodium hydrogencarbonate

$$$$


name: 1392
definition_checksum: 1f36a63f0641d927c9345fcde984f34f
format: sdf
definition:
1392
  Mrv0541 02231215282D          

 29 33  0  0  1  0            999 V2000
    7.4130   -1.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230   -2.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5496    1.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    0.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6265    0.7388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2606    0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164    1.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3255   -0.7041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3639    1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696   -0.8904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7481   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240    2.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391   -0.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474    1.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    0.6236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  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 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  1  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  6  0  0  0
 10 13  1  0  0  0  0
 10 19  1  6  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  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>
DB01392

> <SMILES>
[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1

> <INCHI_KEY>
InChIKey=BLGXFZZNTVWLAY-SCYLSFHTSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.22053888004653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
354.194342708

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,15R,18S,19R,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.0986582599999997

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
354.4427

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.383745843650257

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.67698210024458

> <JCHEM_PKA_STRONGEST_BASIC>
7.651837319075204

> <JCHEM_POLAR_SURFACE_AREA>
65.56

> <JCHEM_REFRACTIVITY>
99.631

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
yohimbine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01392

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Yohimbine

> <SYNONYMS>
(+)-yohimbine; Johimbin; Yohimbin

> <BRANDS>
Actibine; Aphrodyne; Baron-X; Dayto himbin; Thybine; Yocon; Yohimar; Yohimex; Yoman; Yovital

$$$$


name: 1393
definition_checksum: ed4821e491a5fa31fe6f37755601b529
format: sdf
definition:
1393
  Mrv0541 02231215282D          

 25 26  0  0  0  0            999 V2000
    2.3645   -5.0780    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    4.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  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
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01393

> <SMILES>
CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
InChIKey=IIBYAHWJQTYFKB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.53029638155452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
361.10808584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20ClNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{2-[(4-chlorophenyl)formamido]ethyl}phenoxy)-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.986583345666667

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MASS>
361.819

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.745638150722503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.82883068613538

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8434560009342841

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
95.96050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bezafibrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01393

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bezafibrate

> <SYNONYMS>
Bezafibrato; Bezafibratum

> <BRANDS>
Befizal; Bezalip

$$$$


definition_checksum: 1bbb769bebc1f98346293fff8e3bad0e
format: sdf
definition:
  Mrv0541 04191212172D          

 29 31  0  0  1  0            999 V2000
   -1.3595    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -1.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -2.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  4  6  1  0  0  0  0
  1  2  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 15 16  1  0  0  0  0
  5 19  2  0  0  0  0
 14 15  2  0  0  0  0
 18 19  1  0  0  0  0
  3 14  1  0  0  0  0
 14  5  1  0  0  0  0
 13 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
 18 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01394

> <SMILES>
COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1C(CC2)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)

> <INCHI_KEY>
InChIKey=IAKHMKGGTNLKSZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.40842276748191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
399.168187537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H25NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl}acetamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.4619885703333333

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
399.437

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.72567746371771

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.057997338591893

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0375340554539807

> <JCHEM_POLAR_SURFACE_AREA>
83.09

> <JCHEM_REFRACTIVITY>
111.37559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
colchicine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01394

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Colchicine

$$$$


name: 1395
definition_checksum: 487b04f354b1144c4cf200c6c72bc486
format: sdf
definition:
1395
  Mrv0541 02231215282D          

 34 40  0  0  1  0            999 V2000
    3.3963   -1.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -3.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101    3.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    0.0426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3593    0.0426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1146   -0.7108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3963   -0.7108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6940    0.6641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7553   -1.1763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5842   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    1.4751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5023    0.4988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9747    2.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2005   -0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    1.1330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7573   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270    0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    0.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    0.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -1.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    1.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    1.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    0.3647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994    2.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 24  1  0  0  0  0
  2 24  2  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 28  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  6  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  1  0  0  0
  9 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  6  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  6  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  1  0  0  0
 18 22  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01395

> <SMILES>
[H][C@@]12C[C@]1([H])[C@@]1([H])[C@]3([H])[C@]4([H])C[C@]4([H])[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@]1([H])[C@@]1(C)CCC(=O)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1

> <INCHI_KEY>
InChIKey=METQSPRSQINEEU-HXCATZOESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.80862815363165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
366.219494826

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H30O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.0^{2,4}.0^{5,10}.0^{14,19}.0^{16,18}]nonadecane-15,2'-oxolan]-5-ene-5',7-dione

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
3.3667613656666666

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MASS>
366.4932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.952565524845618

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
101.67719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
drospirenone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01395

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Drospirenone

> <SYNONYMS>
6β,7β,15β,16β-dimethylene-3-oxo-17α-pregn-4-ene-21,17 carbolactone; Drospirenona; Drospirenonum; DRSP

> <BRANDS>
Safyral; Yasmin; Yaz 

$$$$


name: 1396
definition_checksum: 01cab518620a08abbc5caa9ce386f992
format: sdf
definition:
1396
  Mrv0541 02231215282D          

 57 64  0  0  1  0            999 V2000
   15.1106   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6613   -2.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1499    2.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516   -0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6024    2.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -2.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098   -0.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905   -1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455   -2.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -0.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -0.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1106   -0.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3961   -0.8732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6817   -0.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1106    0.3643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9309   -0.8788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9243   -1.7381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6817    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3961    0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912    0.6158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4094   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6685   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3728   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1662   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1525   -2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1106    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9373   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3843   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3774   -1.7441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1476    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6638    2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9326    1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9484   -1.7386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9340    2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2323   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194   -1.7331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2387   -0.4983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5227   -0.9081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2419    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -0.9026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3808   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -0.8970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3744   -2.1373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6615   -1.7220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3713   -2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -1.7165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2358   -0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -0.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8037   -1.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8068   -0.8861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0876   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9703   -1.1987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2533   -0.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9268   -2.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
 32  2  1  1  0  0  0
 36  2  1  1  0  0  0
  3 34  1  0  0  0  0
  3 37  1  0  0  0  0
  4 36  1  0  0  0  0
  4 40  1  0  0  0  0
  5 37  2  0  0  0  0
 39  6  1  6  0  0  0
 41  7  1  6  0  0  0
 43  7  1  6  0  0  0
  8 43  1  0  0  0  0
  8 46  1  0  0  0  0
 47  9  1  1  0  0  0
 49  9  1  6  0  0  0
 45 10  1  1  0  0  0
 11 49  1  0  0  0  0
 11 52  1  0  0  0  0
 51 12  1  1  0  0  0
 53 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 55  1  1  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 56  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  1  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 30  1  1  0  0  0
 19 25  1  0  0  0  0
 19 28  1  0  0  0  0
 19 57  1  1  0  0  0
 20 21  1  0  0  0  0
 22 26  1  0  0  0  0
 22 33  1  1  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 47  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01396

> <SMILES>
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1

> <INCHI_KEY>
InChIKey=WDJUZGPOPHTGOT-XUDUSOBPSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
83.57979383218016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
764.434692134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C41H64O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.597491739000001

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
764.9391

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.03063451959638

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1826356067617585

> <JCHEM_PKA_STRONGEST_BASIC>
0.2422182727916834

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999998

> <JCHEM_REFRACTIVITY>
191.71729999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digitoxin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01396

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Digitoxin

> <SYNONYMS>
Digitoxoside

$$$$


definition_checksum: 0e526aaa56c9c8b822ab75c8e8976836
format: sdf
definition:
  Mrv0541 02241214212D          

 21 20  0  0  0  0            999 V2000
    0.8574   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.4025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2860    0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222    1.4025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9788    0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1350    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  CHG  3   9  -1  19  -1  21   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01397

> <SMILES>
[Mg++].OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C7H6O3.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=MQHWFIOJQSCFNM-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.37590200842578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
298.03277995

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10MgO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
magnesium(2+) ion bis(2-hydroxybenzoate)

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
298.531

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040586

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184692

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
46.132200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium disalicylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01397

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Magnesium salicylate

$$$$


definition_checksum: 2aa033b0bfdefbd46357ba825f100456
format: sdf
definition:
  Mrv0541 02241214212D          

 11 10  0  0  0  0            999 V2000
    0.8574   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.4025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2860    0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01398

> <SMILES>
[Na+].OC1=CC=CC=C1C([O-])=O

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

> <INCHI_KEY>
InChIKey=ABBQHOQBGMUPJH-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.37590200842578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
160.013638701

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5NaO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-hydroxybenzoate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MASS>
160.1026

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040586

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184692

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
46.132200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium salicylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01398

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Salicylate-sodium

$$$$


name: 1399
definition_checksum: 29cc9522a4a8623d2668f22fe03c9ae8
format: sdf
definition:
1399
  Mrv0541 02231215282D          

 19 20  0  0  0  0            999 V2000
    4.5079   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 12 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
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01399

> <SMILES>
OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)

> <INCHI_KEY>
InChIKey=WVYADZUPLLSGPU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.92421627298441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
258.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-hydroxyphenyl)carbonyloxy]benzoic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.6386988149999993

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
258.2262

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.668257147887239

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4033106020174717

> <JCHEM_PKA_STRONGEST_BASIC>
-4.291296693421992

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
67.09800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salsalate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01399

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Salsalate

> <SYNONYMS>
Salsalatum

$$$$


name: 1400
definition_checksum: 41f9fd160e0a636388094759dff1f918
format: sdf
definition:
1400
  Mrv0541 02231215282D          

 16 16  0  0  0  0            999 V2000
   19.1051  -10.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217   -9.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1086  -11.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921   -9.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5348  -10.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217  -11.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6789  -10.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5348  -11.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2514   -9.8748    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9623   -9.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6789  -11.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2317   -9.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8605   -9.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7348  -10.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2526  -10.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9623   -9.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01400

> <SMILES>
CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1

> <INCHI_KEY>
InChIKey=ALWKGYPQUAPLQC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.084923818080448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
223.144652862

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C12H19N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-2.2459823888050785

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
223.2915

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
75.2818

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neostigmine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01400

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Neostigmine

> <SYNONYMS>
Eustigmin; Eustigmine; m-Trimethylammoniumphenyldimethylcarbamate

> <BRANDS>
Bloxiverz; Prostigmin; Vagostigmin

> <SALTS>
Neostigmine methylsulfate

$$$$


name: [NO NAME]
definition_checksum: cd4d1dd45201e56a859efdac228552e1
format: sdf
definition:
[NO NAME]
  Mrv0541 04101209562D          
Created with ChemWriter - http://chemwriter.com
 38 36  0  0  0  0            999 V2000
    1.2964   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.2041    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4714    0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    0.8574    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5389   -1.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -5.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -4.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -3.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -3.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -4.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -5.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -4.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -3.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -5.0119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5716   -2.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -4.1545    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    6.7886   -3.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011   -4.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886   -4.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -4.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -4.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -3.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261   -4.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -4.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -3.3560    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5511   -5.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 32 38  1  0  0  0  0
M  CHG  5   2   1  16  -1  26  -1  28   2  37  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01401

> <SMILES>
[Mg++].C[N+](C)(C)CCO.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O.OC1=CC=CC=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C7H6O3.C5H14NO.Mg/c3*8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;/h3*1-4,8H,(H,9,10);7H,4-5H2,1-3H3;/q;;;+1;+2/p-3

> <INCHI_KEY>
InChIKey=FQCQGOZEWWPOKI-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.37590200842578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
539.164188051

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H29MgNO10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion (2-hydroxyethyl)trimethylazanium tris(2-hydroxybenzoate)

> <JCHEM_LOGP>
1.977263402333333

> <JCHEM_MASS>
539.814

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040586

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184692

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
46.132200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
magnesium choline trisalicylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01401

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trisalicylate-choline

$$$$


name: 1403
definition_checksum: 238ff7870368294e48704c0582779571
format: sdf
definition:
1403
  Mrv0541 02231215282D          

 23 25  0  0  1  0            999 V2000
   12.2932  -12.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2932  -13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0357  -13.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0357  -12.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7369  -12.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7369  -13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4381  -13.6971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4381  -12.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -12.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8406  -13.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5831  -13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5831  -12.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818  -12.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4381  -11.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -10.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1806   -9.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818  -11.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818   -9.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818   -8.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6243   -9.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3030  -12.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0098  -12.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  9  1  0  0  0  0
  2  3  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8 15  1  0  0  0  0
  7 10  1  0  0  0  0
 15 16  1  0  0  0  0
  9  8  1  0  0  0  0
 16 17  1  0  0  0  0
  8  5  1  0  0  0  0
 16 18  1  1  0  0  0
  3  6  1  0  0  0  0
 17 19  1  0  0  0  0
  5  4  1  0  0  0  0
 19 20  1  0  0  0  0
  4  1  2  0  0  0  0
 19 21  1  0  0  0  0
  1  2  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01403

> <SMILES>
COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1

> <INCHI_KEY>
InChIKey=VRQVVMDWGGWHTJ-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.765685745522234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
328.16093409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-2-methylpropyl]dimethylamine

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.252607859666666

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
328.472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368308045276

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
99.83109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methotrimeprazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01403

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methotrimeprazine

> <SYNONYMS>
2-Methoxytrimeprazine; Levomepromazine

> <BRANDS>
Levoprome; Neurocil; Nosinan; Nozinan

$$$$


name: 1406
definition_checksum: 6ee32ebf887dbe052fc3ec33c353e011
format: sdf
definition:
1406
  Mrv0541 02231215282D          

 28 32  0  0  1  0            999 V2000
    6.9568   -1.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    1.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    1.1328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022    0.3306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4086   -0.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6772    0.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9872    0.3361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2973    0.7344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6899   -0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9745   -0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855    0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973   -0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448   -1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4623    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2267    1.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    0.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  1  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 25  3  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01406

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC3=C(C[C@]12C)C=NO3

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1

> <INCHI_KEY>
InChIKey=POZRVZJJTULAOH-LHZXLZLDSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.5552240999843

> <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>
(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.462082191666666

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MASS>
337.4553

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.59493194220648

> <JCHEM_PKA_STRONGEST_BASIC>
0.24605885738995004

> <JCHEM_POLAR_SURFACE_AREA>
46.260000000000005

> <JCHEM_REFRACTIVITY>
98.5352

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
danazol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01406

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Danazol

> <BRANDS>
Cyclomen; Danocrine; Danol

$$$$


name: 1407
definition_checksum: e8d6ead8418422b075a6de338b16df1b
format: sdf
definition:
1407
  Mrv0541 02231215282D          

 17 17  0  0  1  0            999 V2000
    5.2224    1.8794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01407

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3

> <INCHI_KEY>
InChIKey=STJMRWALKKWQGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.806207507816204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
276.079618622

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18Cl2N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-ol

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.3343827499999996

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
277.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.838522049375044

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.06230490983889

> <JCHEM_PKA_STRONGEST_BASIC>
9.628065086799161

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
73.38409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clenbuterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01407

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clenbuterol

> <SYNONYMS>
(±)-clenbuterol; 1-(4-Amino-3,5-dichloro-phenyl)-2-tert-butylamino-ethanol; 4-amino-α-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol; Clenbuterolum

> <BRANDS>
Monores; Spiropent

$$$$


name: 1408
definition_checksum: 9a04eb44c7c0af1554d099764a9a56cf
format: sdf
definition:
1408
  Mrv0541 02231215282D          

 26 26  0  0  1  0            999 V2000
    3.7935    1.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.6260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  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>
DB01408

> <SMILES>
CN(C)C(=O)OC1=CC(=CC(OC(=O)N(C)C)=C1)C(O)CNC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3

> <INCHI_KEY>
InChIKey=ANZXOIAKUNOVQU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.74381028645164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
367.210721053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H29N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(tert-butylamino)-1-hydroxyethyl]-5-[(dimethylcarbamoyl)oxy]phenyl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.3973544953333334

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
367.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.909501783442678

> <JCHEM_PKA_STRONGEST_BASIC>
9.522639831000232

> <JCHEM_POLAR_SURFACE_AREA>
91.33999999999999

> <JCHEM_REFRACTIVITY>
98.2791

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bambuterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01408

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bambuterol

> <BRANDS>
Bambec; Oxeol

> <SALTS>
Bambuterol hydrochloride

$$$$


name: 1409
definition_checksum: 7216d78f865b87065f50dc13aa6b8fc8
format: sdf
definition:
1409
  Mrv0541 02231215282D          

 26 30  0  0  1  0            999 V2000
    6.1735    2.7762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5717    0.3543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    0.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687    2.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656    0.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    3.1320    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2544    1.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4679    2.3214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8254    0.6994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4128    1.4139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6608    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    3.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927    2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198    3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6091    1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    3.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
 10  3  1  6  0  0  0
 11  3  1  6  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  1  0  0  0  0
  8  7  1  6  0  0  0
  9  7  1  1  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 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
M  CHG  1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01409

> <SMILES>
C[N+]1(C)[C@H]2CC(C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11?,12-,13+,16+,17-

> <INCHI_KEY>
InChIKey=LERNTVKEWCAPOY-KYQOMENCSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.68883255371598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
392.099024577

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C19H22NO4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,5S)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.7572837144717461

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
392.512

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.351075655896624

> <JCHEM_PKA_STRONGEST_BASIC>
-4.301802683317243

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
109.18200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,5S)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01409

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tiotropium

> <BRANDS>
Spiriva

> <SALTS>
Tiotropium bromide

$$$$


name: 1410
definition_checksum: d9e3c90b5b38b10619a0cea07ea47cea
format: sdf
definition:
1410
  Mrv0541 02231215282D          

 43 48  0  0  1  0            999 V2000
    7.4742   -0.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363   -1.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    2.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6112    0.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6383   -0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    0.1544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3411   -0.2581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6266    0.1544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6637   -0.3960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6266    0.9794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3294   -1.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5137   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.3919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8891    1.4204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8891   -0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859    0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    2.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0376   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   -2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0636   -1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    2.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2346   -2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8170   -1.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024   -2.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4116    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7585    1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076   -0.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -0.5057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -1.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
 16  3  1  1  0  0  0
  4 21  2  0  0  0  0
  5 27  1  0  0  0  0
  5 36  1  0  0  0  0
  6 32  2  0  0  0  0
  7 36  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 40  1  6  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 41  1  1  0  0  0
 11 13  1  0  0  0  0
 11 21  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  6  0  0  0
 13 14  1  0  0  0  0
 13 43  1  1  0  0  0
 15 16  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 17 26  1  0  0  0  0
 18 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01410

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(OC(O2)C1CCCCC1)C(=O)COC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29?,30-,31-,32+/m0/s1

> <INCHI_KEY>
InChIKey=LUKZNWIVRBCLON-FOMURGDPSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
60.20727833660553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
540.308703762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H44O7

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
5.323272522666668

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
540.6876

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562094998808288

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.778522590506018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851415363085546

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
146.27890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01410

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ciclesonide

> <BRANDS>
Alvesco; Omnaris; Omniair; Zetonna

$$$$


name: 1411
definition_checksum: 46f6c1494e7fd20aa3e8043f26be02f9
format: sdf
definition:
1411
  Mrv0541 02231215282D          

 36 40  0  0  0  0            999 V2000
   10.8647   -1.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164    0.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971   -0.5278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0096   -1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2936   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7225   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5807   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4386   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4418   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1515   -1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518   -1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1579   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8676   -1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1549   -0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4357   -1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8708   -0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 29  2  0  0  0  0
  4 33  2  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 36  2  0  0  0  0
  7  9  2  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 27  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 22 30  2  0  0  0  0
 22 31  1  0  0  0  0
 22 33  1  0  0  0  0
 23 32  2  0  0  0  0
 24 32  1  0  0  0  0
 25 26  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 35  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01411

> <SMILES>
O=C(NC1=CC2=C(C=C1)C(=O)C=C(O2)C1=NNN=N1)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H23N5O4/c33-23-17-25(26-29-31-32-30-26)36-24-16-20(11-14-22(23)24)28-27(34)19-9-12-21(13-10-19)35-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,16-17H,4-5,8,15H2,(H,28,34)(H,29,30,31,32)

> <INCHI_KEY>
InChIKey=UAJUXJSXCLUTNU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.69647025883424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
481.175004249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H23N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-oxo-2-(2H-1,2,3,4-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.671582699000001

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MASS>
481.5026

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.007698841774156

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.9631341672061655

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2084621265235884

> <JCHEM_POLAR_SURFACE_AREA>
119.08999999999999

> <JCHEM_REFRACTIVITY>
139.14950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pranlukast

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01411

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pranlukast

$$$$


name: 1412
definition_checksum: 0dcee3194cc62d7a581732145ab5bcb8
format: sdf
definition:
1412
  Mrv0541 02231215282D          

 13 14  0  0  0  0            999 V2000
    3.0791    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  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 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01412

> <SMILES>
CN1C=NC2=C1C(=O)NC(=O)N2C

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

> <INCHI_KEY>
InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.84759944556188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
180.06472552

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8N4O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.7693216573333334

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MASS>
180.164

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.28030481882757

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9071824149877291

> <JCHEM_POLAR_SURFACE_AREA>
67.23

> <JCHEM_REFRACTIVITY>
44.9345

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
theobromine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01412

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Theobromine

$$$$


name: 1413
definition_checksum: b3e70338f3890620608263fe49f72dc5
format: sdf
definition:
1413
  Mrv0541 02231215282D          

 33 36  0  0  1  0            999 V2000
    4.6868   -0.2673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250   -0.6762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152    1.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    2.6203    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9722    2.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8278    0.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -1.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    0.9702    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4012    0.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152   -0.4428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9796   -1.6119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2894    0.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6337    0.7612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    0.1452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2331    0.1418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6868    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126   -0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9921   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1132    0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671   -2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707   -0.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6 27  2  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
 22 10  1  1  0  0  0
 10 27  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  1  0  0  0  0
 12 31  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  6  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01413

> <SMILES>
CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1

> <INCHI_KEY>
InChIKey=HVFLCNVBZFFHBT-ZKDACBOMSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.52971043634327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
480.124959288

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N6O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidin-1-ium

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-4.287587759974695

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
480.561

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.150420782470349

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2528262967041304

> <JCHEM_PKA_STRONGEST_BASIC>
4.061872878874441

> <JCHEM_POLAR_SURFACE_AREA>
150.04

> <JCHEM_REFRACTIVITY>
141.97529999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefepime

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01413

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefepime

> <SYNONYMS>
Cefepima; Cefepimum

> <BRANDS>
Cepimax; Cepimex; Maxipime

> <SALTS>
Cefepime dihydrochloride monohydrate; Cefepime hydrochloride

$$$$


name: 1414
definition_checksum: 8c3f60f018eb22e301e3dca13375b670
format: sdf
definition:
1414
  Mrv0541 02231215282D          

 24 25  0  0  1  0            999 V2000
    5.2224   -1.3649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510    0.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3635   -0.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -1.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3252   -1.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7688   -0.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7688   -0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7305   -1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -1.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12  9  1  1  0  0  0
  9 19  1  0  0  0  0
 10 22  3  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01414

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1

> <INCHI_KEY>
InChIKey=RRYMAQUWDLIUPV-BXKDBHETSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.324019603805198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
339.052505853

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13N3O6S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-1.780770973333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
339.324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.224834187417505

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3054466250890515

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2268926534234135

> <JCHEM_POLAR_SURFACE_AREA>
136.8

> <JCHEM_REFRACTIVITY>
77.50560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefacetrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01414

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefacetrile

> <SYNONYMS>
Cefacetrilo; Cefacetrilum; Cephacetrile

> <BRANDS>
Celospor; Celtol

$$$$


definition_checksum: 86eeb4b5f1e762ffc76d20158acb8193
format: sdf
definition:
 
  Mrv0541 02231215282D          
 
 28 30  0  0  1  0            999 V2000
   23.9060  -11.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9060  -12.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6204  -13.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3347  -12.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3347  -11.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6204  -11.3526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0810  -11.7651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0810  -12.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3668  -11.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6524  -11.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6524  -12.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3668  -13.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9379  -11.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2122  -11.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9060  -10.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5455  -11.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8623  -11.7523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072  -12.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9417  -12.5224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9378  -10.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6204  -13.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9037  -14.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3445  -14.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5996  -13.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6355  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6356   -9.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3442   -8.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9084   -8.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  6  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01415

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1

> <INCHI_KEY>
InChIKey=UNJFKXSSGBWRBZ-BJCIPQKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.4976253702732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
410.03547558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N4O6S2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-1.4103965935757559

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
410.425

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6806930376855

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.98685022221115

> <JCHEM_PKA_STRONGEST_BASIC>
4.686058579408637

> <JCHEM_POLAR_SURFACE_AREA>
162.92

> <JCHEM_REFRACTIVITY>
97.02379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftibuten

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01415

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ceftibuten

> <BRANDS>
Cedax

$$$$


name: 1416
definition_checksum: 7bd27aebcf5834f7fe43f334a387f242
format: sdf
definition:
1416
  Mrv0541 02231215282D          

 29 31  0  0  1  0            999 V2000
    4.5080   -0.5231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463   -0.9319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490    0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035   -2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -0.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8009   -1.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1106   -0.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0543   -0.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0543    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0160   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8133   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4535   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9344   -0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7883   -2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -0.7484    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 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 15 10  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 24  1  0  0  0  0
 12 27  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  6  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01416

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1

> <INCHI_KEY>
InChIKey=WYUSVOMTXWRGEK-HBWVYFAYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.900278121552816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
427.062024681

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17N5O6S2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-1.1898911377104544

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
427.455

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.085544809060028

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.217438038984447

> <JCHEM_PKA_STRONGEST_BASIC>
4.158148862082757

> <JCHEM_POLAR_SURFACE_AREA>
156.44000000000003

> <JCHEM_REFRACTIVITY>
100.708

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefpodoxime

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01416

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefpodoxime

> <BRANDS>
Vantin

$$$$


definition_checksum: a8fbf3952263b6328a4741993f892d68
format: sdf
definition:
 
  Mrv0541 04191212182D          

 26 28  0  0  0  0            999 V2000
    9.4462   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1607  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8752   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8752   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1607   -8.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5897  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3041   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3041   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5897   -8.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0186  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7331   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7331   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0186   -8.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4475  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1620   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1620   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4475   -8.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5897  -11.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0186  -11.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7453  -11.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4561  -11.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7451  -12.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8899   -8.7371    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.6013   -9.1477    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8896   -7.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
  7 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  CHG  2  24   1  25  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01418

> <SMILES>
CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3

> <INCHI_KEY>
InChIKey=VABCILAOYCMVPS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.34892877125328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
353.089937217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H15NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.6846915516666665

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
353.3255

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.284281499738075

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.793037768490707

> <JCHEM_PKA_STRONGEST_BASIC>
-6.825925280097388

> <JCHEM_POLAR_SURFACE_AREA>
109.41999999999999

> <JCHEM_REFRACTIVITY>
94.18479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acenocoumarol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01418

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acenocoumarol

> <SYNONYMS>
Acenocoumarin; Acenocoumarolum; Nicoumalone; Nicumalon; Nitrophenylacetylethyl-4-hydroxycoumarine; Nitrovarfarian; Nitrowarfarin

> <BRANDS>
Ascumar; Mini-sintrom; Sintrom

$$$$


name: 1419
definition_checksum: d858002304a4fb3bcf764c50d20dd666
format: sdf
definition:
1419
  Mrv0541 02231215292D          

 42 46  0  0  0  0            999 V2000
    3.3000   -4.8937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.8745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -5.7090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    4.2801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615    5.4071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    5.7090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8188    0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    1.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -1.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8475    2.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8570    5.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614   -2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420   -1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0997   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8284    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476    1.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5571    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8570    3.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    4.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045    3.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    1.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    4.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905    4.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860    2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045    4.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761    4.9946    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
  4 42  1  0  0  0  0
  5 42  1  0  0  0  0
  6 42  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 26  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 32  2  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  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
 23 24  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  2  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  2  0  0  0  0
 35 41  2  0  0  0  0
 36 39  2  0  0  0  0
 37 38  2  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01419

> <SMILES>
FC(F)(F)C1=CC(=CC=C1)N1CCN(CCOC(=O)C2=CC=CC=C2NC2=C3C=CC(=CC3=NC=C2)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)

> <INCHI_KEY>
InChIKey=NWGGKKGAFZIVBJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.484876805557604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
588.195995326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H26F6N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl 2-{[7-(trifluoromethyl)quinolin-4-yl]amino}benzoate

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
8.386884484333335

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MASS>
588.5435

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.689033935415786

> <JCHEM_PKA_STRONGEST_BASIC>
7.040454055241334

> <JCHEM_POLAR_SURFACE_AREA>
57.7

> <JCHEM_REFRACTIVITY>
147.0059

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antrafenine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01419

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Antrafenine

> <BRANDS>
Stakane

$$$$


name: 1420
definition_checksum: 9b2dedcefe1f09b79f99a8ec970944c0
format: sdf
definition:
1420
  Mrv0541 02231215292D          

 28 31  0  0  1  0            999 V2000
    7.1363    1.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.6270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.1980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.0395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -1.0452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1998    2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5  9  1  0  0  0  0
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  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
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  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01420

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=PDMMFKSKQVNJMI-BLQWBTBKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.43215909103325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
344.23514489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H32O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
4.507084555000001

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
344.4877

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.086854770611403

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814844779925626

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
98.20819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
testosterone propionate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01420

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Testosterone Propionate

$$$$


name: 1421
definition_checksum: 50b89c9b1352f34550c62aa20fefc432
format: sdf
definition:
1421
  Mrv0541 02231215292D          

 42 45  0  0  1  0            999 V2000
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    5.2059   -1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030   -0.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5781    1.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638   -1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -1.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8836    1.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225    1.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    0.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8902    3.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8601    2.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -3.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7308   -1.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1433   -1.9002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5547    2.7237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4756    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    2.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7040    1.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7308   -2.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1890    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
 26  1  1  1  0  0  0
 21  2  1  1  0  0  0
 30  2  1  1  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
 27  4  1  6  0  0  0
 33  4  1  6  0  0  0
 23  5  1  1  0  0  0
  6 30  1  0  0  0  0
  6 36  1  0  0  0  0
  7 33  1  0  0  0  0
  7 40  1  0  0  0  0
 28  8  1  6  0  0  0
 32  9  1  6  0  0  0
 34 10  1  1  0  0  0
 37 11  1  1  0  0  0
 12 38  1  0  0  0  0
 39 13  1  6  0  0  0
 14 41  1  0  0  0  0
 22 15  1  6  0  0  0
 24 16  1  6  0  0  0
 31 17  1  1  0  0  0
 35 18  1  6  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 38  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 41  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 42  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01421

> <SMILES>
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

> <INCHI_KEY>
InChIKey=UOZODPSAJZTQNH-LSWIJEOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
60.40275856764997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
615.296301173

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H45N5O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-8.308295949333333

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MASS>
615.6285

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
12.902517812527407

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.227454691752135

> <JCHEM_PKA_STRONGEST_BASIC>
9.938207381101218

> <JCHEM_POLAR_SURFACE_AREA>
347.31999999999994

> <JCHEM_REFRACTIVITY>
134.2427999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01421

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Paromomycin

> <BRANDS>
Humatin

> <SALTS>
Paramomycin sulfate

$$$$


name: 1422
definition_checksum: fb469ea483d59e2d3162a596306e0139
format: sdf
definition:
1422
  Mrv0541 02231215292D          

 14 15  0  0  0  0            999 V2000
    2.3641    1.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.9838    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0786   -1.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160    0.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.5714    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01422

> <SMILES>
OC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H

> <INCHI_KEY>
InChIKey=RJIWZDNTCBHXAL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.163202295729285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
190.037842068

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H6N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-nitroquinolin-8-ol

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.767319339

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MASS>
190.1555

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8755887406986

> <JCHEM_PKA_STRONGEST_BASIC>
2.08166459790019

> <JCHEM_POLAR_SURFACE_AREA>
78.94

> <JCHEM_REFRACTIVITY>
49.284900000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitroxoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01422

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nitroxoline

> <SYNONYMS>
Nitroxolina; Nitroxolinum

> <BRANDS>
Nitroxoline

$$$$


name: 1423
definition_checksum: 2a88712fffbc33f38941b542e231d587
format: sdf
definition:
1423
  Mrv0541 02231215292D          

 17 17  0  0  1  0            999 V2000
    3.9410    0.7486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    1.3256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    2.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095   -2.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510   -1.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -0.5682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  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  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01423

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)

> <INCHI_KEY>
InChIKey=JNYSEDHQJCOWQU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.97994124864202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
273.012949225

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11NO4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(thiophen-2-yl)carbonylsulfanyl]propanamido}acetic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.274364078

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
273.329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.635522438272407

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5625301696581406

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6328873773207855

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
64.7985

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(thiophen-2-yl)carbonylsulfanyl]propanamido}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01423

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Stepronin

> <SYNONYMS>
Stepronine; Stepronino; Steproninum

$$$$


name: 1424
definition_checksum: 287ce257718f7d99e612dff7d55b768d
format: sdf
definition:
1424
  Mrv0541 02231215292D          

 17 18  0  0  1  0            999 V2000
    4.5542    0.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    1.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    1.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01424

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3

> <INCHI_KEY>
InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.86589988753915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
231.137162181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.1505949156666666

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MASS>
231.2936

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4650629529248964

> <JCHEM_POLAR_SURFACE_AREA>
26.790000000000006

> <JCHEM_REFRACTIVITY>
70.11100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminophenazone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01424

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Aminophenazone

> <SYNONYMS>
4-Dimethylaminoantipyrine; Aminopyrine; Dipyrine

$$$$


name: 1425
definition_checksum: 077b03e7f4d85a6b09d7d8d221ad5c2c
format: sdf
definition:
1425
  Mrv0541 02231215292D          

 23 25  0  0  1  0            999 V2000
    4.4999   -0.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -2.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    2.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144    0.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385   -0.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385   -1.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200   -1.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01425

> <SMILES>
COC1=CC2=NNN=C2C=C1C(=O)NCC1CCCN1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)

> <INCHI_KEY>
InChIKey=KSEYRUGYKHXGFW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.923922124835265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
315.169524941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-2H-1,2,3-benzotriazole-5-carboxamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.1190993874086288

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
315.3702

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.566333595975387

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.859522021448297

> <JCHEM_PKA_STRONGEST_BASIC>
7.770149327157755

> <JCHEM_POLAR_SURFACE_AREA>
83.13999999999999

> <JCHEM_REFRACTIVITY>
89.2115

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-2H-1,2,3-benzotriazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01425

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Alizapride

> <SYNONYMS>
Alizaprida; Alizapridum

> <BRANDS>
Limican

> <SALTS>
Alizapride hydrochloride

$$$$


definition_checksum: 2a6a2fec2fa93ca19af1933bf6928a51
format: sdf
definition:
 
  Mrv0541 02231215292D          

 24 29  0  0  1  0            999 V2000
   11.7974   -9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7974  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5118  -11.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2263  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2263   -9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5118   -9.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0110  -10.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4959  -10.1887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0110   -9.5212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3163  -10.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6519   -9.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1670   -8.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3465   -8.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0700  -10.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4056   -9.6843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1949   -9.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4412   -9.2138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0198   -9.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6353   -7.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1794   -8.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0522   -7.5825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0110  -11.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4374   -7.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4429  -10.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  1  0  0  0
 12 19  1  1  0  0  0
 15 19  1  6  0  0  0
 17 20  1  6  0  0  0
  9 21  1  1  0  0  0
 21 19  1  0  0  0  0
  7 22  1  0  0  0  0
 21 23  1  6  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01426

> <SMILES>
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1

> <INCHI_KEY>
InChIKey=CJDRUOGAGYHKKD-HEFSZTOGSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.754044551980826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
326.199428086

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-14,18-diol

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.8508077869999995

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MASS>
326.4326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.329058596520166

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28015557494178

> <JCHEM_PKA_STRONGEST_BASIC>
7.1953337407340285

> <JCHEM_POLAR_SURFACE_AREA>
46.94

> <JCHEM_REFRACTIVITY>
92.5658

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ajmaline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01426

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ajmaline

$$$$


name: 1427
definition_checksum: cab690f84407d8b72b9c23529f61df50
format: sdf
definition:
1427
  Mrv0541 02231215292D          

 14 15  0  0  0  0            999 V2000
    2.0930   -1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01427

> <SMILES>
NC1=CC(=CNC1=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)

> <INCHI_KEY>
InChIKey=RNLQIBCLLYYYFJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.935756937355627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
187.074561925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-5-(pyridin-4-yl)-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.568917207

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
187.198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.006509448944831

> <JCHEM_PKA_STRONGEST_BASIC>
4.866990475478802

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
53.89030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amrinone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01427

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amrinone

> <SYNONYMS>
Amrinona; Amrinonum; Inamrinone

> <BRANDS>
Amcoral; Inocor

$$$$


name: 1428
definition_checksum: d3ab1036c48cfb2e3ba7931954b0bc87
format: sdf
definition:
1428
  Mrv0541 02231215292D          

 17 18  0  0  0  0            999 V2000
    3.5220   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    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
    4.9509    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01428

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

> <INCHI_KEY>
InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.96111107216142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
228.07864425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzoyl-5-methoxyphenol

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.6213622659999993

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
228.2433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.073430637555054

> <JCHEM_PKA_STRONGEST_BASIC>
-4.848677912476005

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
65.07760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxybenzone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01428

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxybenzone

> <SYNONYMS>
Oxibenzona; Oxybenzonum

$$$$


name: 1429
definition_checksum: 0756259f46d0ce253305467c560399fe
format: sdf
definition:
1429
  Mrv0541 02231215292D          

 24 26  0  0  1  0            999 V2000
    5.1662    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.7145    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
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    1.4290    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
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  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  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01429

> <SMILES>
CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3

> <INCHI_KEY>
InChIKey=NZLBHDRPUJLHCE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02181814751677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
322.24089897

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[(2,3-dihydro-1H-inden-2-yl)(phenyl)amino]propyl}diethylamine

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
4.986299744

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
322.487

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.938192563040205

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
105.21570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[2,3-dihydro-1H-inden-2-yl(phenyl)amino]propyl}diethylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01429

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aprindine

> <SYNONYMS>
Aprindina; Aprindinum

> <BRANDS>
Aspenon; Fibocil

> <SALTS>
Aprindine hydrochloride

$$$$


name: 1430
definition_checksum: 78eaefe2fc6f83067c4403d5340001c5
format: sdf
definition:
1430
  Mrv0541 02231215292D          

 35 38  0  0  0  0            999 V2000
    4.5080   -4.3313    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    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
    6.6515   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    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
    3.0791   -1.0313    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
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  5 28  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  2  0  0  0  0
  7 28  2  0  0  0  0
  7 29  1  0  0  0  0
  8 28  1  0  0  0  0
  8 30  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01430

> <SMILES>
FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)

> <INCHI_KEY>
InChIKey=OBDOVFRMEYHSQB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
51.11810844586185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
477.245250373

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H29F2N7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-2-N,4-N-bis(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
6.049426599333333

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
477.5522

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.470427450461393

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.271289183992575

> <JCHEM_PKA_STRONGEST_BASIC>
7.49438698925879

> <JCHEM_POLAR_SURFACE_AREA>
69.21000000000001

> <JCHEM_REFRACTIVITY>
140.8795

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
almitrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01430

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Almitrine

> <BRANDS>
Duxil; Vectarion

> <SALTS>
Almitrine mesylate

$$$$


name: 1431
definition_checksum: ffb062b100dad792491faa37d2700f2b
format: sdf
definition:
1431
  Mrv0541 02231215292D          

 26 29  0  0  1  0            999 V2000
    5.9104    1.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    0.5700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3833   -0.2550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6689   -0.6675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9544   -0.2550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1640    0.8214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6689    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6821   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5854    0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2537    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -0.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -0.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  1  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  6  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01431

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=ATXHVCQZZJYMCF-XUDSTZEESA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
37.17381391662096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.245315646

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H32O

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
4.828528498666667

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MASS>
300.4782

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17303499701586655

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
93.1439

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allylestrenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01431

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Allylestrenol

> <SYNONYMS>
Allyl estrenol; Allyloestrenol

> <BRANDS>
Gestanin; Gestanol; Gestanon; Gestin; Gestrenol; Maintaine; Orageston; Profar; Turinal

$$$$


name: 1433
definition_checksum: 50e7eefd0c55c934961360c3bf036a79
format: sdf
definition:
1433
  Mrv0541 02241213012D          

 26 27  0  0  1  0            999 V2000
    5.8950   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01433

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

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

> <INCHI_KEY>
InChIKey=XBMIVRRWGCYBTQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.82408278818341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.235479241

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H31NO2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.884769339999999

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
353.4977

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.869489670661055

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
117.85760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylmethadol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01433

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Methadyl Acetate

> <SYNONYMS>
Acetilmetadol; Acetylmethadolum

$$$$


name: 1435
definition_checksum: 58e63ed6a534a877ac372d7ec191411a
format: sdf
definition:
1435
  Mrv0541 02231215292D          

 14 15  0  0  1  0            999 V2000
    1.6500    0.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.7540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01435

> <SMILES>
CN1N(C(=O)C=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3

> <INCHI_KEY>
InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.403569601512736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
188.094963016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.2189718436666666

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MASS>
188.2258

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.3706652076238215

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
56.41680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antipyrine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01435

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Antipyrine

> <SYNONYMS>
2,3-Dimethyl-1-phenyl-5-pyrazolone; Analgesine; Fenazon; Fenazona; Phenazon; Phenazone

$$$$


name: 1436
definition_checksum: 35cd5e85eddde31abc09f6c5533d1d03
format: sdf
definition:
1436
  Mrv0541 02231215292D          

 31 33  0  0  1  0            999 V2000
    1.6500   -3.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2886    1.2030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.1266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7701    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.9872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    3.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -3.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0791   -3.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406    1.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -0.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  6  0  0  0
 27  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  6  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  7  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 29  2  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01436

> <SMILES>
CC(C)CCC[C@@H](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/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1

> <INCHI_KEY>
InChIKey=OFHCOWSQAMBJIW-AVJTYSNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.55246071457845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
400.334130652

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H44O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.68

> <JCHEM_LOGP>
5.821855681666667

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MASS>
400.6371

> <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>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
124.69639999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alfacalcidol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01436

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Alfacalcidol

> <SYNONYMS>
1-hydroxycholecalciferol

> <BRANDS>
Alsiodol; One Alpha

$$$$


name: 1437
definition_checksum: 7b5598c9843bfb9a1330f6ae081b259d
format: sdf
definition:
1437
  Mrv0541 02231215292D          

 16 17  0  0  1  0            999 V2000
    1.6500    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01437

> <SMILES>
CCC1(CCC(=O)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)

> <INCHI_KEY>
InChIKey=JMBQKKAJIKAWKF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.15269032789863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
217.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-3-phenylpiperidine-2,6-dione

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.1284703219999996

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MASS>
217.2637

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.69199505777537

> <JCHEM_PKA_STRONGEST_BASIC>
-6.688421198387311

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
60.65390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutethimide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01437

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Glutethimide

> <BRANDS>
Doriden; Elrodorm; Glimid; Glutethimid; Noxyron

$$$$


name: 1438
definition_checksum: d0572b1ff0f888b5d61b5c4cff55b16d
format: sdf
definition:
1438
  Mrv0541 02231215292D          

 16 17  0  0  0  0            999 V2000
    5.2223   -1.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01438

> <SMILES>
NC1=NC(N)=C(C=C1)\N=N\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+

> <INCHI_KEY>
InChIKey=QPFYXYFORQJZEC-FOCLMDBBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.659586486963597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
213.101445377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(E)-2-phenyldiazen-1-yl]pyridine-2,6-diamine

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.692530214333334

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
213.2385

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.84872402921682

> <JCHEM_PKA_STRONGEST_BASIC>
6.85724399897472

> <JCHEM_POLAR_SURFACE_AREA>
89.64999999999999

> <JCHEM_REFRACTIVITY>
68.24790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenazopyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01438

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenazopyridine

> <BRANDS>
AZO-Standard; Baridium; Prodium; Pyrazodine; Pyridiate; Pyridium; Sedural; Uristat; Urodine; Urogesic; Viridium

> <SALTS>
Phenazopyridine hydrochloride

$$$$


name: 1440
definition_checksum: 1961b5bb5e3ffaa329ae6d8a88082da8
format: sdf
definition:
1440
  Mrv0541 02231215292D          

  7  6  0  0  0  0            999 V2000
    5.2224    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01440

> <SMILES>
OCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1

> <INCHI_KEY>
InChIKey=SJZRECIVHVDYJC-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.733348739345672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
103.03951909

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C4H7O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybutanoate

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.5149198190000002

> <ALOGPS_LOGS>
0.77

> <JCHEM_MASS>
103.0966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.98255965448772

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.440873954984472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3817124873466886

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
34.6374

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma hydroxybutyric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01440

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Gamma Hydroxybutyric Acid

> <SYNONYMS>
3-carboxypropoxy acid; 4-hydroxy-butyric acid; 4-hydroxybutanoate; 4-hydroxybutanoic acid; 4-Hydroxybutyric acid; gamma-Hydroxybutyric acid; GHB; oxy-n-butyric acid; γ-Hydroxybutyric acid

> <BRANDS>
Xyrem

$$$$


name: 1452
definition_checksum: 96c50fd0bed07d15a3ed62e47a243822
format: sdf
definition:
1452
  Mrv0541 02231215302D          

 30 34  0  0  1  0            999 V2000
    2.6869    0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    2.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -3.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    3.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6664   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3808   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2374   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4285    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -1.6501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6664   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -3.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    2.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    3.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -1.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188   -1.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -1.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
 16  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  2  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  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 17  1  0  0  0  0
  8 28  1  1  0  0  0
  9 13  1  0  0  0  0
  9 29  1  6  0  0  0
 10 16  1  0  0  0  0
 10 30  1  1  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 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
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01452

> <SMILES>
[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=GVGLGOZIDCSQPN-PVHGPHFFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.89614763232642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
369.157622851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-10-(acetyloxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl acetate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.5490089333333337

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
369.411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.09925519553095

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
98.42540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heroin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01452

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Heroin

> <SYNONYMS>
diacetylmorphine; diamorphine

> <SALTS>
Heroin hydrochloride

$$$$


name: 1463
definition_checksum: 357d36566d190975319070a91afdbba8
format: sdf
definition:
1463
  Mrv0541 02231215302D          

 16 18  0  0  1  0            999 V2000
    2.6602    0.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097    0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01463

> <SMILES>
CCNC1C2CCC(C2)C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3

> <INCHI_KEY>
InChIKey=IKFBPFGUINLYQI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.12991500811218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
215.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-3-phenylbicyclo[2.2.1]heptan-2-amine

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.2056741686666665

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
215.3339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.563142373934664

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
67.63980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fencamfamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01463

> <DRUG_GROUPS>
approved; illicit; withdrawn

> <GENERIC_NAME>
Fencamfamine

> <SYNONYMS>
Fencamfamine; Fencamfaminum; Fencanfamina

> <BRANDS>
Glucoenergan; Reactivan

> <SALTS>
Fencamfamine hydrochloride

$$$$


name: 1466
definition_checksum: daf6d0488cda330bfc0398a650a1c55d
format: sdf
definition:
1466
  Mrv0541 02231215302D          

 26 30  0  0  1  0            999 V2000
    2.6868   -0.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -2.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    1.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -1.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517   -0.7941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6662   -1.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3806   -0.7941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2372   -1.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4284   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -2.0317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6662   -2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517   -2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    3.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -1.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -1.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -1.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  6  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  1  0  0  0
  7 11  1  0  0  0  0
  7 25  1  6  0  0  0
  8 14  1  0  0  0  0
  8 26  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01466

> <SMILES>
[H][C@@]12OC3=C(OCC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=OGDVEMNWJVYAJL-LEPYJNQMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16514215038998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
313.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-10-ethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-ol

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.699759237666667

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
313.3908

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.78273924856665

> <JCHEM_PKA_STRONGEST_BASIC>
9.19110483902594

> <JCHEM_POLAR_SURFACE_AREA>
41.93

> <JCHEM_REFRACTIVITY>
89.35329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylmorphine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01466

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Ethylmorphine

> <BRANDS>
Codethyline; Dionina; Lepheton

$$$$


name: 1482
definition_checksum: b7cf6929ef0806afdcdb870516d76107
format: sdf
definition:
1482
  Mrv0541 02231215312D          

 26 27  0  0  1  0            999 V2000
    3.9240    8.7776    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    3.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    2.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    4.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    2.5741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    3.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505    5.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452    4.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    5.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    6.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214    6.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161    5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724    6.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 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>
DB01482

> <SMILES>
Cl.CC(CC1=CC=CC=C1)NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O2.ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;/h4-8,12-13,19H,9-11H2,1-3H3;1H

> <INCHI_KEY>
InChIKey=MVXGSLGVWBVZCA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.0328474688543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
377.161852744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24ClN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dimethyl-7-{2-[(1-phenylpropan-2-yl)amino]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride

> <JCHEM_LOGP>
1.519660340333333

> <JCHEM_MASS>
377.868

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.057409461348545

> <JCHEM_POLAR_SURFACE_AREA>
70.47

> <JCHEM_REFRACTIVITY>
96.342

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
fenethylline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01482

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fenethylline

> <BRANDS>
Captagon

$$$$


name: 1489
definition_checksum: 6840f441108b0c8df278d4fe9acd5722
format: sdf
definition:
1489
  Mrv0541 02231215312D          

 26 28  0  0  1  0            999 V2000
    2.8172   -3.1025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    1.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    1.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391    0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    0.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    2.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595   -2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    3.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01489

> <SMILES>
CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3

> <INCHI_KEY>
InChIKey=PXBVEXGRHZFEOF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.05206880006148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.103669164

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18ClN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.3422788883333334

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
371.818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6538528375664105

> <JCHEM_POLAR_SURFACE_AREA>
62.21000000000001

> <JCHEM_REFRACTIVITY>
98.63190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
camazepam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01489

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Camazepam

> <SYNONYMS>
CMZ; CZ

> <BRANDS>
Albego; Limpidon; Paxor 

$$$$


name: 1501
definition_checksum: 4f0ae08e5a211d3d539d4bebd6e91505
format: sdf
definition:
1501
  Mrv0541 02231215312D          

 32 35  0  0  0  0            999 V2000
    3.6020    2.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    3.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    0.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -1.5553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716    2.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469    2.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9603    4.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8788    2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -4.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 21  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 23  2  0  0  0  0
 17 25  1  0  0  0  0
 18 24  2  0  0  0  0
 18 26  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  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 32  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01501

> <SMILES>
OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)

> <INCHI_KEY>
InChIKey=UFIVBRCCIRTJTN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.561259541801356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
424.21507815

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H28N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
2.649648205037271

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MASS>
424.5341

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3836011909163433

> <JCHEM_PKA_STRONGEST_BASIC>
9.406326236510976

> <JCHEM_POLAR_SURFACE_AREA>
64.33

> <JCHEM_REFRACTIVITY>
137.2442

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difenoxin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01501

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Difenoxin

> <BRANDS>
Lyspafen

> <SALTS>
Difenoxin hydrochloride

$$$$


name: 1511
definition_checksum: 2b1743b3c0c76d1c155f680e03c2dc30
format: sdf
definition:
1511
  Mrv0541 02231215322D          

 20 22  0  0  0  0            999 V2000
    2.5466   -2.3592    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -1.4649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    2.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -1.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209   -1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 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>
DB01511

> <SMILES>
ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)

> <INCHI_KEY>
InChIKey=CHIFCDOIPRCHCF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.440928184810463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
304.017018366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10Cl2N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.8160651750000003

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
305.159

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.293636772928373

> <JCHEM_PKA_STRONGEST_BASIC>
2.049184533048919

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
81.50080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delorazepam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01511

> <DRUG_GROUPS>
approved; experimental; illicit

> <GENERIC_NAME>
Delorazepam

> <BRANDS>
Delorazepam Almus; Delorazepam Alter; Delorazepam Aurobindo; Delorazepam DOC; Delorazepam EG; Delorazepam Germed; Delorazepam Hexal; Delorazepam Mylan; Delorazepam Pensa; Delorazepam Ranbaxy; Delorazepam ratiopharm; Delorazepam Sandoz; Delorazepam Teva; Delorazepam Winthrop; EN

$$$$


name: 1544
definition_checksum: 1924e352a9d6f68726513d583b6c5732
format: sdf
definition:
1544
  Mrv0541 02231215332D          

 23 25  0  0  0  0            999 V2000
    3.8786   -1.2313    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373   -2.5929    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5619   -2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    1.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    1.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -2.1255    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3812    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01544

> <SMILES>
CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3

> <INCHI_KEY>
InChIKey=PPTYJKAXVCCBDU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.601604891915457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
313.08626947

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12FN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.554728016666667

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MASS>
313.2832

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6951775509848623

> <JCHEM_POLAR_SURFACE_AREA>
78.49000000000001

> <JCHEM_REFRACTIVITY>
82.54820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flunitrazepam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01544

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Flunitrazepam

> <SYNONYMS>
Flunitrazepamum

> <BRANDS>
Hipnosedon; Hypnodorm; Narcozep; Rohypnol; Roipnol

$$$$


name: 1545
definition_checksum: b1ad9dce1aeb79262ca250b7fff4d093
format: sdf
definition:
1545
  Mrv0541 02231215332D          

 25 27  0  0  1  0            999 V2000
    2.5467   -2.7925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -1.8983    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    1.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    1.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164    2.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    0.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0618    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845    2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01545

> <SMILES>
CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(NC1=O)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)

> <INCHI_KEY>
InChIKey=CUCHJCMWNFEYOM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.025575609000455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
360.067698236

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14ClFN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.8517424769999993

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
360.767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.12226768398159

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.514860842242816

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4348767610344808

> <JCHEM_POLAR_SURFACE_AREA>
67.76

> <JCHEM_REFRACTIVITY>
92.41020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl loflazepate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01545

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Ethyl loflazepate

> <BRANDS>
Azutolem; Bigson; Medetax; Meilax; Ronlax; Sukarnase; Victan

$$$$


name: 1550
definition_checksum: 1ecc400116be2bb2eb5863f4e4fb11e8
format: sdf
definition:
1550
  Mrv0541 02231215332D          

 14 14  0  0  1  0            999 V2000
    3.0788    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    2.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2 14  3  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01550

> <SMILES>
CC(CC1=CC=CC=C1)NCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3

> <INCHI_KEY>
InChIKey=IQUFSXIQAFPIMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.036433201168098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
188.131348522

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1-phenylpropan-2-yl)amino]propanenitrile

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.0097757866666663

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
188.2688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.881537675753346

> <JCHEM_POLAR_SURFACE_AREA>
35.82

> <JCHEM_REFRACTIVITY>
58.24310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenproporex

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01550

> <DRUG_GROUPS>
approved; illicit; withdrawn

> <GENERIC_NAME>
Fenproporex

> <BRANDS>
Desobesi-M; Feprorex; Lipenan; Salcal

$$$$


name: 1551
definition_checksum: 0a36d3295452d964141af7fd9b61cd72
format: sdf
definition:
1551
  Mrv0541 02231215332D          

 25 29  0  0  1  0            999 V2000
    1.9356   -0.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    1.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.5773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -0.9899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4861   -0.9899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6296   -0.5773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6773    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6296    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -1.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
 12  2  1  6  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 24  1  1  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 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>
DB01551

> <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=RBOXVHNMENFORY-DNJOTXNNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.82498332801217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
301.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23NO3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.5489654796666665

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
301.3801

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.15155112831567

> <JCHEM_PKA_STRONGEST_BASIC>
9.331082819397679

> <JCHEM_POLAR_SURFACE_AREA>
41.93

> <JCHEM_REFRACTIVITY>
83.6421

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrocodeine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01551

> <DRUG_GROUPS>
approved; experimental; illicit

> <GENERIC_NAME>
Dihydrocodeine

> <SYNONYMS>
DHC

> <BRANDS>
Codidol; Contugesic; Dehace; DF-118 Forte; Dicogesic; Hydrocodin; Remedacen

> <SALTS>
Dihydrocodeine bitartrate; Dihydrocodeine hydrobromide; Dihydrocodeine hydrochloride; Dihydrocodeine hydroiodide; Dihydrocodeine methyliodide; Dihydrocodeine phosphate; Dihydrocodeine sulfate; Dihydrocodeine tartrate

$$$$


name: 1553
definition_checksum: 5913ae690002091380eda9b31c7a9a8a
format: sdf
definition:
1553
  Mrv0541 02231215332D          

 23 26  0  0  1  0            999 V2000
    5.1559   -1.7086    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -1.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    2.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    0.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273    1.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757   -0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   -1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01553

> <SMILES>
ClC1=CC2=C(NC(=O)CN3CCOC23C2=CC=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)

> <INCHI_KEY>
InChIKey=ZIXNZOBDFKSQTC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.6199024335989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
348.043233116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14Cl2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-2-(2-chlorophenyl)-3-oxa-6,9-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),11,13-trien-8-one

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
4.127929031666666

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
349.211

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.688302838545575

> <JCHEM_PKA_STRONGEST_BASIC>
2.5979987204237736

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
91.04650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cloxazolam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01553

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cloxazolam

> <BRANDS>
Akton; Cloxam; Clozal; Elum; Olcadil; Sepazon; Tolestan

$$$$


name: 1558
definition_checksum: 62903ab7e64d41aec414ced398cb26f0
format: sdf
definition:
1558
  Mrv0541 02231215332D          

 19 21  0  0  0  0            999 V2000
    2.5467   -2.3593    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    2.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -0.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01558

> <SMILES>
BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)

> <INCHI_KEY>
InChIKey=VMIYHDSEFNYJSL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.10544719289046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
315.000724604

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10BrN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-bromo-5-(pyridin-2-yl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.5449063463333332

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
316.153

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.238633643745393

> <JCHEM_PKA_STRONGEST_BASIC>
2.675365429288418

> <JCHEM_POLAR_SURFACE_AREA>
54.35

> <JCHEM_REFRACTIVITY>
76.98510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromazepam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01558

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Bromazepam

> <SYNONYMS>
Bromazepamum

> <BRANDS>
Calmepam; Creosedin; Lectopam; Lekotam; Lexaurin; Lexilium; Lexotan; Normoc; Ultramidol

$$$$


name: 1559
definition_checksum: cc0fe502a16a3eb9235b17be88135d4c
format: sdf
definition:
1559
  Mrv0541 02231215332D          

 21 23  0  0  0  0            999 V2000
    4.5315    0.6150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -1.4629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -1.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -0.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940   -0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -2.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100   -1.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    1.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    2.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01559

> <SMILES>
CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3

> <INCHI_KEY>
InChIKey=CHBRHODLKOZEPZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01238216949369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
318.059361509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15ClN2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-chlorophenyl)-7-ethyl-1-methyl-1H,2H,3H-thieno[2,3-e][1,4]diazepin-2-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.1129539663333325

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
318.821

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.388366642131673

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
85.65790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clotiazepam

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01559

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Clotiazepam

> <SYNONYMS>
Clotiazepamum

> <BRANDS>
Clozan; Distensan; Rize; Rizen; Tienor

$$$$


name: 1567
definition_checksum: ac48283528099260241833415c34ef5a
format: sdf
definition:
1567
  Mrv0541 02231215342D          

 21 23  0  0  0  0            999 V2000
    2.8171   -2.3592    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -1.4649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    2.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01567

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3

> <INCHI_KEY>
InChIKey=ROYOYTLGDLIGBX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.45257506451923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
302.062218928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12ClFN2O

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.218788503666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
302.731

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8889263261678797

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
80.02830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fludiazepam

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01567

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Fludiazepam

> <SYNONYMS>
Fludiazepamum

> <BRANDS>
Erispan

$$$$


name: 1576
definition_checksum: e3d5bfff0b7467f088c0d4cb04bdaece
format: sdf
definition:
1576
  Mrv0541 02231215342D          

 10 10  0  0  1  0            999 V2000
    3.0790    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3341    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
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    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
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01576

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1

> <INCHI_KEY>
InChIKey=KWTSXDURSIMDCE-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.080575367482364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
135.104799421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-phenylpropan-2-amine

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.8042504816666665

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
135.2062

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.01443581771614

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
43.705200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amphetamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01576

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Dextroamphetamine

> <SYNONYMS>
(+)-(S)-amphetamine; (S)-amphetamine; d-amphetamine; dexamphetamine; Dextroamphetamine

> <BRANDS>
Attentin; Dexamphetamine; Dexedrine; ProCentra; Zenzedi

> <SALTS>
Dextroamphetamine sulfate

$$$$


name: 1577
definition_checksum: 17892b73e7e0ad7c20d875cdbf1db3ab
format: sdf
definition:
1577
  Mrv0541 02231215342D          

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

> <DATABASE_ID>
DB01577

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1

> <INCHI_KEY>
InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.039597610039042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
149.120449485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.2368308753333324

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MASS>
149.2328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.20988414728296

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
48.47980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methamphetamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01577

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Methamphetamine

> <SYNONYMS>
(+)-(S)-N-α-dimethylphenethylamine; (S)-N,α-dimethylbenzeneethanamine; (αS)-N,α-dimethylbenzeneethanamine; d-1-phenyl-2-methylaminopropane; d-deoxyephedrine; d-desoxyephedrine; d-N-methylamphetamine; d-phenylisopropylmethylamine; Métamfétamine; Metamfetaminum; Metanfetamina; Methamphetaminum; methyl-β-phenylisopropylamine

> <BRANDS>
Desoxyn

> <SALTS>
Methamphetamine hydrochloride

$$$$


name: 1578
definition_checksum: 03b09b5da3d1f957ec9db2b2af00764a
format: sdf
definition:
1578
  Mrv0541 02231215342D          

 32 33  0  0  1  0            999 V2000
    5.2224   -1.2870    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2870    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.7621    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.9371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    1.1880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    2.0130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080    2.4256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.2506    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
    3.7935   -1.2870    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
    3.0791   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
 16  5  1  6  0  0  0
 17  6  1  1  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 29  2  0  0  0  0
 11 30  2  0  0  0  0
 15 12  1  1  0  0  0
 12 21  1  0  0  0  0
 13 25  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 26  1  0  0  0  0
 14 30  1  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
 18 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01578

> <SMILES>
CN(C(C)=O)C1=C(I)C(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C(I)C(NC(C)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1

> <INCHI_KEY>
InChIKey=BAQCROVBDNBEEB-UBYUBLNFSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
56.29781273202376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
788.854094955

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22I3N3O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-0.2400797349999996

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
789.096

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.98446901394414

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.444519226201354

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4907761858429698

> <JCHEM_POLAR_SURFACE_AREA>
168.66

> <JCHEM_REFRACTIVITY>
140.6245999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01578

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metrizamide

$$$$


name: 1579
definition_checksum: 5b817ff0dd5dd3a7c314eb65c1f2aa6d
format: sdf
definition:
1579
  Mrv0541 02231215342D          

 14 15  0  0  1  0            999 V2000
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    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
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01579

> <SMILES>
CC1C(OCCN1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3

> <INCHI_KEY>
InChIKey=MFOCDFTXLCYLKU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.989152060139638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
191.131014171

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dimethyl-2-phenylmorpholine

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.1724842260000004

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MASS>
191.2695

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.276824781278643

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
57.76420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phendimetrazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01579

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Phendimetrazine

> <BRANDS>
Adipost; Bontril; Melfiat; Statobex

$$$$


name: 1580
definition_checksum: a0beba1bf59bb9fac2205d2bfe8034a5
format: sdf
definition:
1580
  Mrv0541 02231215342D          

 19 19  0  0  1  0            999 V2000
    5.2224   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.8563    0.0000 N   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    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01580

> <SMILES>
CC(C)NCC(O)COC1=CC=CC=C1OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3

> <INCHI_KEY>
InChIKey=CEMAWMOMDPGJMB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.310711700248735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
265.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23NO3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.1677977303333336

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MASS>
265.348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087789908095793

> <JCHEM_PKA_STRONGEST_BASIC>
9.666165703984419

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
76.00140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxprenolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01580

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxprenolol

> <SYNONYMS>
Oxprenololum

> <BRANDS>
Trasacor; Trasicor

> <SALTS>
Oxprenolol hydrochloride

$$$$


name: 1581
definition_checksum: d22e02258ebf915312517fc71e0dabef
format: sdf
definition:
1581
  Mrv0541 02231215342D          

 18 19  0  0  0  0            999 V2000
    2.4751    0.1279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01581

> <SMILES>
CC1=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

> <INCHI_KEY>
InChIKey=QPPBRPIAZZHUNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.506703454094367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
264.068096338

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N4O2S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.518630977

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
264.304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.991748059703492

> <JCHEM_PKA_STRONGEST_BASIC>
2.0112004528347196

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
68.79240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfamerazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01581

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfamerazine

$$$$


name: 1582
definition_checksum: f6a5a3350506abe409f812bd88b90b4e
format: sdf
definition:
1582
  Mrv0541 02231215342D          

 19 20  0  0  0  0            999 V2000
    2.4751    0.1279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01582

> <SMILES>
CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

> <INCHI_KEY>
InChIKey=ASWVTGNCAZCNNR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.80190990325075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
278.083746402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.6500011459999999

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
278.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.993569823798272

> <JCHEM_PKA_STRONGEST_BASIC>
2.041569596115414

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
73.38390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfamethazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01582

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfamethazine

$$$$


name: 1583
definition_checksum: 043741e982f4256c91df1dbc937238f4
format: sdf
definition:
1583
  Mrv0541 02231215342D          

 49 49  0  0  1  0            999 V2000
   10.1239    4.9501    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    4.9501    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    7.0127    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    7.0127    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239    8.2502    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   11.5528    5.7751    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009   10.3127    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.0625    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.2659    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6949    5.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    7.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6949    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8720    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5528    7.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    9.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6949    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.1251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8720    5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    6.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    9.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    7.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239    7.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8383    6.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8383    7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    9.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
 10 30  1  0  0  0  0
 10 38  1  0  0  0  0
 11 33  1  0  0  0  0
 11 39  1  0  0  0  0
 12 36  1  0  0  0  0
 13 36  2  0  0  0  0
 14 37  1  0  0  0  0
 15 37  2  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 22 18  1  1  0  0  0
 24 19  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 37  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 35  1  0  0  0  0
 29 34  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 39 43  1  0  0  0  0
 40 45  1  0  0  0  0
 41 44  2  0  0  0  0
 42 46  1  0  0  0  0
 43 47  2  0  0  0  0
 44 48  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  2  0  0  0  0
 47 49  1  0  0  0  0
M  CHG  4   8   1   9   1  12  -1  14  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01583

> <SMILES>
[Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O.N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H11I4NO4.C15H12I3NO4.2Na/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);1-4,6,12,20H,5,19H2,(H,21,22);;/q;;2*+1/p-2/t2*12-;;/m00../s1

> <INCHI_KEY>
InChIKey=LKYWLLWWYBVUPP-XOCLESOZSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.040093392834315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
1471.440608948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H21I7N2Na2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate

> <JCHEM_LOGP>
3.727307065150786

> <JCHEM_MASS>
1471.8072

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.426761076903324

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2733674568179616

> <JCHEM_PKA_STRONGEST_BASIC>
9.433364269994815

> <JCHEM_POLAR_SURFACE_AREA>
95.61

> <JCHEM_REFRACTIVITY>
137.62509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium levothyroxine(1-) liothyronine(1-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01583

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Liotrix

> <BRANDS>
Bitiron ; Combithyrex ; Cynoplus; Dithyron ; Euthroid; Euthyral; Eutroid; Levotiroxina; Levotrin ; Novothyral ; Novotiral; Prothyrid ; Thyrolar; Tiroide Amsa; Tyroplus

$$$$


name: 1586
definition_checksum: f348897ff5a69afaa434583f86017a6e
format: sdf
definition:
1586
  Mrv0541 02231215342D          

 33 36  0  0  1  0            999 V2000
    6.5590   -2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7049    2.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9996    1.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   -0.8436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5410   -0.0186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8265   -1.2561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1122   -0.8436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3614   -1.2617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3215    0.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3547   -2.1210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8265    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398   -2.1153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3215   -1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030   -0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    1.0169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5831   -2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678   -0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -2.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3851    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    1.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415    1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4487    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109   -1.4999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007   -1.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -0.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9736    0.3352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -2.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
 24  2  1  6  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  6  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  6  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  1  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  6  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 33  1  1  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  6  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01586

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
InChIKey=RUDATBOHQWOJDD-UZVSRGJWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.33093619537419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
392.292659768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H40O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.7133055236666674

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
392.572

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296339908541825

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595945733487658

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356636301705279

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
109.27379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ursodeoxycholic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01586

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ursodeoxycholic acid

> <SYNONYMS>
(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid; (3α,5β,7β)-3,7-dihydroxycholan-24-oic acid; 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid; Acide ursodesoxycholique; Acido ursodeossicolico; Acido ursodeoxicolico; Acidum ursodeoxycholicum; UDCA; Ursodiol

> <BRANDS>
Actigall; Cholit-ursan; Delursan; Destolit; Deursil; Litursol; Solutrat; Ursacol; Urso; Urso forte; Ursochol; Ursofalk; Ursolvan

$$$$


name: 1587
definition_checksum: c700dac32f07dbb2ef46f4ed7d82367d
format: sdf
definition:
1587
  Mrv0541 02231215342D          

 26 29  0  0  1  0            999 V2000
    1.6499   -0.7440    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -1.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6394    0.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    2.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    0.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    1.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9750   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682   -2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875   -1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 17 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 22  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>
DB01587

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3

> <INCHI_KEY>
InChIKey=PWAJCNITSBZRBL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96016094025494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
368.092770127

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H17ClN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-chloro-4,10-dimethyl-2-phenyl-3-oxa-7,10-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),4,12,14-tetraene-6,9-dione

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.0128675719999998

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
368.814

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.198359672478436

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8893513896592474

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
99.78100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-chloro-4,10-dimethyl-2-phenyl-3-oxa-7,10-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),4,12,14-tetraene-6,9-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01587

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ketazolam

> <BRANDS>
Anseren; Ansieten; Ansietil; Atenual; Marcen; Sedatival F.P.; Sedavital; Sedotime; Solatran; Unakalm

$$$$


name: 1588
definition_checksum: 60d37050df85402d0609e5dea54c96ab
format: sdf
definition:
1588
  Mrv0541 02231215342D          

 23 26  0  0  0  0            999 V2000
    3.6651   -2.5532    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    2.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    0.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    1.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0304   -0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395   -1.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01588

> <SMILES>
ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2

> <INCHI_KEY>
InChIKey=MWQCHHACWWAQLJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.76703104782766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
324.102940883

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17ClN2O

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.856663840666667

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MASS>
324.804

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.064137855264895

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
91.7539

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prazepam

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01588

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Prazepam

> <SYNONYMS>
Prazepamum

> <BRANDS>
Centrax; Demetrin; Lysanxia; Sedapran; Trepidan

$$$$


name: 1589
definition_checksum: 02e94280d377dd489df29e95211feed5
format: sdf
definition:
1589
  Mrv0541 02231215342D          

 25 27  0  0  0  0            999 V2000
    4.0267   -2.3989    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    2.3989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    1.0712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    2.2807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8699    0.7297    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    0.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176    0.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682   -1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876   -1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470   -0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3920   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011   -1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691   -1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  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>
DB01589

> <SMILES>
FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2

> <INCHI_KEY>
InChIKey=IKMPWMZBZSAONZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.98654654068618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
386.026759579

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H11ClF4N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-thione

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
5.063754325

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
386.794

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.92550903696869

> <JCHEM_PKA_STRONGEST_BASIC>
2.5914571454754456

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
93.46930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quazepam

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01589

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Quazepam

> <SYNONYMS>
Quazepamum

> <BRANDS>
Doral; Dormalin

$$$$


definition_checksum: 75047e81c14a4f3ac2e7fa0866e1f6a4
format: sdf
definition:
  Mrv0541 02231215342D          

 68 71  0  0  1  0            999 V2000
    3.1266   -9.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288   -8.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -9.7563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4129   -8.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -9.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -8.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -9.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -9.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -8.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -9.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9768   -9.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -8.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077  -10.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013  -11.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -9.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768  -10.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9782  -11.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6992  -10.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9761  -11.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7108  -12.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034  -11.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4070  -11.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7109   -6.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -8.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2719   -6.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -5.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878   -6.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8528   -4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7066   -5.6374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1509   -3.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556   -3.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -3.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137   -4.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4261   -3.5899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7074   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   -1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579   -2.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136   -2.3352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1340   -4.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093   -6.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428   -3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625   -1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -4.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791   -8.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -7.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -8.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403  -10.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1375  -12.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -7.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1426   -9.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0963  -11.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7670  -12.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951  -13.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  2  0  0  0  0
  3 13  1  0  0  0  0
  3  5  1  1  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6 25  1  0  0  0  0
  8  7  1  6  0  0  0
  8 10  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 11  1  1  0  0  0
 12 27  1  0  0  0  0
 12 59  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 18 17  1  1  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22 62  1  1  0  0  0
 23 63  1  6  0  0  0
 24 26  1  0  0  0  0
 29 24  1  6  0  0  0
 25 26  1  0  0  0  0
 25 61  2  0  0  0  0
 26 31  1  0  0  0  0
 26 60  1  1  0  0  0
 27 34  1  0  0  0  0
 27 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 64  1  1  0  0  0
 33 37  1  0  0  0  0
 34 35  2  0  0  0  0
 35 40  1  0  0  0  0
 35 36  1  0  0  0  0
 37 39  1  0  0  0  0
 37 57  1  6  0  0  0
 38 39  1  0  0  0  0
 39 43  2  0  0  0  0
 40 41  1  0  0  0  0
 40 54  1  6  0  0  0
 41 46  1  0  0  0  0
 41 42  1  1  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 44 51  2  0  0  0  0
 46 47  1  0  0  0  0
 46 53  2  0  0  0  0
 47 48  1  0  0  0  0
 47 55  1  6  0  0  0
 48 52  1  0  0  0  0
 49 50  2  0  0  0  0
 49 52  1  0  0  0  0
 50 51  1  0  0  0  0
 52 56  1  6  0  0  0
 57 58  1  0  0  0  0
 62 65  1  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01590

> <SMILES>
CO[C@@H]1C[C@H](C[C@H](C)C2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@@H](C)C[C@@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@H]3CC[C@H](C)[C@](O)(O3)C(=O)C(=O)N3CCCC[C@@H]3C(=O)O2)OC)CC[C@H]1OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34+,35-,36-,38-,39-,40+,41+,43+,44-,45?,46+,48+,49-,53-/m0/s1

> <INCHI_KEY>
InChIKey=HKVAMNSJSFKALM-CYUZEOOHSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
105.72683364095278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
957.581356369

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C53H83NO14

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
7.403864314333335

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MASS>
958.2244

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.428310667861762

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963749820946393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.746132005058814

> <JCHEM_POLAR_SURFACE_AREA>
204.65999999999997

> <JCHEM_REFRACTIVITY>
261.70670000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01590

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Everolimus

> <SYNONYMS>
Afinitor; Certican; VOTUBIA; Zortress

> <BRANDS>
Afinitor; Certican; VOTUBIA; Zortress

$$$$


name: 1591
definition_checksum: 000c74dc520ee9fcde9db68f6c8a7470
format: sdf
definition:
1591
  Mrv0541 02231215352D          

 35 38  0  0  1  0            999 V2000
    4.2993    3.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    2.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    7.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    8.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138    9.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    7.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    2.4031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    3.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    2.9865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5158    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    4.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    1.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    2.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    2.9865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7282    4.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    3.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    4.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    4.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947    4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422    3.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422    4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    7.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    8.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138    8.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    7.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 34  2  0  0  0  0
  6 35  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  6  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  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
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01591

> <SMILES>
OC(=O)CCC(O)=O.O=C(O[C@H]1CN2CCC1CC2)N1CCC2=CC=CC=C2[C@@H]1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O2.C4H6O4/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19;5-3(6)1-2-4(7)8/h1-9,18,21-22H,10-16H2;1-2H2,(H,5,6)(H,7,8)/t21-,22-;/m0./s1

> <INCHI_KEY>
InChIKey=RXZMMZZRUPYENV-VROPFNGYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.515314950256425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
480.226036766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H32N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanedioic acid (3R)-1-azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

> <JCHEM_LOGP>
3.960605752666667

> <JCHEM_MASS>
480.5528

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.883552949004981

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
106.05820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
solifenacin; succinic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01591

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Solifenacin

$$$$


name: 1594
definition_checksum: 28a9736ef22593016d66a3d4fbd9353e
format: sdf
definition:
1594
  Mrv0541 02231215352D          

 25 27  0  0  1  0            999 V2000
    4.6690   -2.3783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7303   -1.4841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433   -1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0342   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  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 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 25  3  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01594

> <SMILES>
OC1N=C(C2=CC=CC=C2F)C2=C(C=CC(Cl)=C2)N(CCC#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2

> <INCHI_KEY>
InChIKey=XAXMYHMKTCNRRZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.11598730163477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
357.068032587

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13ClFN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]propanenitrile

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.7029937280000005

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
357.766

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.67521311333259

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4871245413699277

> <JCHEM_POLAR_SURFACE_AREA>
76.69

> <JCHEM_REFRACTIVITY>
90.99000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinolazepam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01594

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cinolazepam

> <SYNONYMS>
Cinolazepamum

$$$$


name: 1595
definition_checksum: 2de31a2a4eec9d034129655a35fe791e
format: sdf
definition:
1595
  Mrv0541 02231215352D          

 21 23  0  0  0  0            999 V2000
    2.3403    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -2.5929    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2913   -2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    1.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    1.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -2.1255    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1107    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  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  CHG  2   2  -1   6   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01595

> <SMILES>
[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)

> <INCHI_KEY>
InChIKey=KJONHKAYOJNZEC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.585965207004676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
281.080041233

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H11N3O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.5479600116666665

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
281.2661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.899601015422565

> <JCHEM_PKA_STRONGEST_BASIC>
2.6056624255377407

> <JCHEM_POLAR_SURFACE_AREA>
87.28

> <JCHEM_REFRACTIVITY>
79.21590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrazepam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01595

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nitrazepam

> <SYNONYMS>
Nitrazepamum

> <BRANDS>
Alodorm; Arem; Benzalin; Insoma; Mogadon; Nitrados; Nitrazadon; Nitrosun; Ormodon; Pacisyn; Paxadorm; Remnos; Somnite

$$$$


definition_checksum: fafa5c6060150af628d38538c6735ad3
format: sdf
definition:
  Mrv0541 02231215352D          

 24 24  0  0  1  0            999 V2000
    5.8263   -6.1809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138   -6.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -6.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -5.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -4.9434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710   -3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2566   -4.1184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1118   -4.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710   -2.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2566   -4.9434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -4.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855   -4.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -6.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276   -4.1184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3986   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
 10  4  2  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  6  2  0  0  0  0
  9 14  1  1  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  2  1  0  0  0  0
 18  2  1  0  0  0  0
 19 22  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 22 24  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01597

> <SMILES>
N[C@@H](CSCCCC\C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1

> <INCHI_KEY>
InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.28482513768682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
358.156242642

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H26N2O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-{[(1S)-2,2-dimethylcyclopropyl]formamido}hept-2-enoic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-1.2590919226410249

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
358.453

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.376665286734443

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.531970616604837

> <JCHEM_PKA_STRONGEST_BASIC>
9.142243765363126

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
92.85069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cilastatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01597

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cilastatin

$$$$


name: 1598
definition_checksum: 8714784de72463853ef0c1a4e5613b71
format: sdf
definition:
1598
  Mrv0541 02231215352D          

 22 23  0  0  1  0            999 V2000
    5.9559   -0.2382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    1.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -1.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -2.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059    1.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8434    1.9053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613    0.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0295    0.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6459    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    0.7623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6459   -0.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -1.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1934    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4309    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    0.8264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -0.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
 13  2  1  1  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  1  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01598

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1

> <INCHI_KEY>
InChIKey=ZSKVGTPCRGIANV-ZXFLCMHBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.096207372789934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
299.093976737

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17N3O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S)-3-({2-[(E)-(aminomethylidene)amino]ethyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-3.8512225438676038

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MASS>
299.346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000723709272222

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6333360173788556

> <JCHEM_PKA_STRONGEST_BASIC>
10.878152885787445

> <JCHEM_POLAR_SURFACE_AREA>
116.21999999999998

> <JCHEM_REFRACTIVITY>
75.84340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imipenem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01598

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Imipenem

$$$$


definition_checksum: dbf6fe2b754ad741f79bcc035aa6d22f
format: sdf
definition:
  Mrv0541 02041420332D          

 35 36  0  0  0  0            999 V2000
    5.7461   -5.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -5.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -4.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -3.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -2.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894   -6.1592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3184   -6.1592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300   -4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445   -4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1735   -6.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8879   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1735   -7.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0888   -6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -6.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -5.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -4.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1735   -4.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1912   -5.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0163   -5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 28  1  0  0  0  0
  2  5  1  0  0  0  0
  2 32  1  0  0  0  0
  5  3  2  0  0  0  0
  3  4  1  0  0  0  0
 10  4  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 23 12  1  0  0  0  0
 22 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 17 15  2  0  0  0  0
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 22 16  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 34 23  1  0  0  0  0
 35 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01599

> <SMILES>
CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3

> <INCHI_KEY>
InChIKey=FYPMFJGVHOHGLL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
62.347192486673634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
516.30957216

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H48O2S2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.92

> <JCHEM_LOGP>
10.569524170333334

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MASS>
516.842

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.892970349520102

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.290910357703329

> <JCHEM_PKA_STRONGEST_BASIC>
-5.084481276417283

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
159.25900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
probucol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01599

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Probucol

> <SYNONYMS>
4,4'- (Isopropylidenedithio)bis(2,6-di-tert-butylphenol); Acetone bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole; Biphenabid; Bisphenabid; Probucolum

> <BRANDS>
Lorelco; Sinlestal

$$$$


name: 1600
definition_checksum: 6d06e7785988881b89e8e5a53844a4c9
format: sdf
definition:
1600
  Mrv0541 02231215352D          

 18 19  0  0  1  0            999 V2000
    3.1652    0.9447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638    2.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
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  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
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  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 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>
DB01600

> <SMILES>
CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1

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

> <INCHI_KEY>
InChIKey=GUHPRPJDBZHYCJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.777139412484352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
260.05071494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-benzoylthiophen-2-yl)propanoic acid

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.658654214

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
260.308

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.03430557260978

> <JCHEM_PKA_STRONGEST_BASIC>
-7.8159756912028655

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
69.18960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiaprofenic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01600

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tiaprofenic acid

> <SYNONYMS>
2-(5-Benzoyl-thiophen-2-yl)-propionic acid; 5-Benzoyl-alpha-methyl-2-thiopheneacetic acid; Acide tiaprofenique; Acido tiaprofenico; Acidum tiaprofenicum; Tiaprofensäure

> <BRANDS>
Surgam; Surgam SR; Surgamyl

$$$$


name: 1601
definition_checksum: e642fd4705597e3d712d19622c9bcce2
format: sdf
definition:
1601
  Mrv0541 02231215352D          

 46 49  0  0  1  0            999 V2000
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    5.9370   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 16 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 26  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  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  2  0  0  0  0
 30 36  1  0  0  0  0
 31 37  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 44  1  0  0  0  0
 41 43  2  0  0  0  0
 41 45  1  0  0  0  0
 42 46  2  0  0  0  0
 43 46  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01601

> <SMILES>
CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1

> <INCHI_KEY>
InChIKey=KJHKTHWMRKYKJE-SUGCFTRWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.19510804922831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
628.362470666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H48N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.687642082666667

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MASS>
628.8008

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.97623170978601

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.392426040910603

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5303767692993353

> <JCHEM_POLAR_SURFACE_AREA>
120

> <JCHEM_REFRACTIVITY>
179.3637

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lopinavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01601

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lopinavir

$$$$


name: 1602
definition_checksum: d02c1df025aa90839340fa2f8d25749c
format: sdf
definition:
1602
  Mrv0541 02231215352D          

 33 35  0  0  1  0            999 V2000
    7.6202    2.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    0.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -0.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820    0.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259   -1.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7288   -2.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    1.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    2.8637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    4.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    2.2756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1050    1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    1.1957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0037    2.2791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0037    1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5780   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3849   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2809   -2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9838   -3.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -4.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.9278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  6 29  1  0  0  0  0
  7 29  1  0  0  0  0
  7 31  1  0  0  0  0
  8 29  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 15 10  1  1  0  0  0
 10 20  1  0  0  0  0
 21 11  1  1  0  0  0
 12 15  1  0  0  0  0
 12 33  1  6  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 16  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
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01602

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OC(C)OC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1

> <INCHI_KEY>
InChIKey=PFOLLRNADZZWEX-FFGRCDKISA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.804522691634816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
465.156970923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N3O7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.471288066666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
465.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.348872411368657

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.72011839374805

> <JCHEM_PKA_STRONGEST_BASIC>
7.438310344205282

> <JCHEM_POLAR_SURFACE_AREA>
137.26

> <JCHEM_REFRACTIVITY>
113.76040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bacampicillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01602

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bacampicillin

> <BRANDS>
Ambaxin; BacaciI; Bamaxin; Penglobe; Spectrobid

> <SALTS>
Bacampicillin Hydrochloride

$$$$


name: 1603
definition_checksum: 3fe09e965a4150d985863da882566ede
format: sdf
definition:
1603
  Mrv0541 02231215352D          

 27 29  0  0  1  0            999 V2000
    7.0379    0.3543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -1.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409   -2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999   -1.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269   -0.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    0.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723    2.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -0.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    0.6873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    0.0993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5229   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379   -0.9806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4215    0.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4215   -0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    2.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514    0.7514    0.0000 H   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 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
 13  9  1  1  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 14  1  0  0  0  0
 18 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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01603

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1

> <INCHI_KEY>
InChIKey=RJQXTJLFIWVMTO-TYNCELHUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.271308308670214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
380.104207072

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N2O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(2,6-dimethoxybenzene)amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
0.7851700403333338

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
380.415

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.328155958919588

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.964298910682354

> <JCHEM_PKA_STRONGEST_BASIC>
-1.839287035616584

> <JCHEM_POLAR_SURFACE_AREA>
105.17

> <JCHEM_REFRACTIVITY>
93.40280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,6R)-6-(2,6-dimethoxybenzamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01603

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Meticillin

> <SYNONYMS>
Meticilina; Meticilline; Meticillinum

$$$$


name: 1604
definition_checksum: 0a433e03e0c7c233b7c9ffac233236fe
format: sdf
definition:
1604
  Mrv0541 02231215352D          

 33 35  0  0  1  0            999 V2000
    7.6202    2.1383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    0.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -0.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820   -0.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    1.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879   -2.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    1.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    2.4713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    3.6404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    1.8833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1050    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    0.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0037    1.8868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0037    1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725    1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725    0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5780   -1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7288   -3.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2809   -2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3420   -3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158   -2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  7 26  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
 14  9  1  1  0  0  0
  9 19  1  0  0  0  0
 20 10  1  1  0  0  0
 11 14  1  0  0  0  0
 11 33  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 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>
DB01604

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1

> <INCHI_KEY>
InChIKey=ZEMIJUDPLILVNQ-ZXFNITATSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.53968324049653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
463.177706365

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29N3O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]carbonyloxy}methyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.065192519666666

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
463.547

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.348867428920723

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.707929021475366

> <JCHEM_PKA_STRONGEST_BASIC>
7.438306945693415

> <JCHEM_POLAR_SURFACE_AREA>
128.03

> <JCHEM_REFRACTIVITY>
116.24830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pivampicillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01604

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pivampicillin

> <SYNONYMS>
Ampicillin pivaloyloxymethyl ester; Pivaloyloxymethyl ampicillinate; Pivampicilina; Pivampicilline; Pivampicillinum

$$$$


definition_checksum: 2b2df84dba4d739245f8e5df281dc077
format: sdf
definition:
  Mrv0541 04191212182D          

 32 34  0  0  1  0            999 V2000
   -0.8250    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501    0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    2.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  0  0  0  0
  4  2  1  0  0  0  0
 28  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  6  1  0  0  0  0
  9  4  2  0  0  0  0
  5 28  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  3 10  1  6  0  0  0
  1 11  1  1  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 12 20  1  4  0  0  0
 23 21  1  0  0  0  0
 22 21  1  0  0  0  0
 25 21  2  0  0  0  0
 26 22  1  0  0  0  0
 27 22  1  0  0  0  0
 24 30  1  0  0  0  0
 24 23  1  0  0  0  0
 28 29  1  6  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01605

> <SMILES>
[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/b22-12+/t14-,15+,17-/m1/s1

> <INCHI_KEY>
InChIKey=NPGNOVNWUSPMDP-UTEPHESZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.70248610180789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
439.214091871

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H33N3O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]carbonyloxy}methyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.9085426906666667

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
439.569

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.660257128507617

> <JCHEM_PKA_STRONGEST_BASIC>
7.914073683805415

> <JCHEM_POLAR_SURFACE_AREA>
88.50999999999999

> <JCHEM_REFRACTIVITY>
113.0317

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pivmecillinam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01605

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pivmecillinam

> <SYNONYMS>
Amdinocillin pivoxil; Pivmecilinamo; Pivmecillinamum

$$$$


definition_checksum: 7e45a10d82d9c6681e2459085abb0614
format: sdf
definition:
  Mrv0541 02231215352D          

 21 23  0  0  1  0            999 V2000
    3.8486    1.2172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    2.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    1.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -1.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105   -1.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    0.1373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    0.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692   -0.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822    0.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    0.5498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0640    0.9623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8486   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2322    0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7467    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    1.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
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  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 12 14  1  0  0  0  0
 12 21  1  6  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01606

> <SMILES>
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)[C@](C)(CN1C=CN=N1)S2(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1

> <INCHI_KEY>
InChIKey=LPQZKKCYTLCDGQ-WEDXCCLWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.21598472393581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.052840204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N4O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-1.3995084486666667

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
300.291

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.64243060134982

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.862082377174405

> <JCHEM_PKA_STRONGEST_BASIC>
0.7324531372644268

> <JCHEM_POLAR_SURFACE_AREA>
122.45999999999998

> <JCHEM_REFRACTIVITY>
74.8153

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tazobactam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01606

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tazobactam

$$$$


name: 1607
definition_checksum: e3b2616441220698955e8dfa93be320e
format: sdf
definition:
1607
  Mrv0541 02231215352D          

 26 28  0  0  1  0            999 V2000
    7.3584    0.3193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    0.0884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613   -2.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203   -1.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    2.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928    2.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737   -0.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    0.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    0.0644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8433   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -1.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7419    0.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7419   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5107    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9829    0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01607

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1

> <INCHI_KEY>
InChIKey=OHKOGUYZJXTSFX-KZFFXBSXSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.14269831493392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
384.044977634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16N2O6S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(2R)-2-carboxy-2-(thiophen-3-yl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.5957987833333339

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
384.427

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.122551213409252

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0920584971992358

> <JCHEM_PKA_STRONGEST_BASIC>
-6.31815645554628

> <JCHEM_POLAR_SURFACE_AREA>
124.01

> <JCHEM_REFRACTIVITY>
87.92530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ticarcillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01607

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ticarcillin

> <SYNONYMS>
Ticarcilina; Ticarcilline; Ticarcillinum

$$$$


name: 1608
definition_checksum: 570137f11f2a058505c880b717998742
format: sdf
definition:
1608
  Mrv0541 02231215352D          

 26 29  0  0  0  0            999 V2000
    5.2216   -2.9223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8463   -0.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -2.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -2.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 26  3  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01608

> <SMILES>
OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2

> <INCHI_KEY>
InChIKey=LUALIOATIOESLM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87292028052372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
365.156183063

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23N3OS

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.1051113470000002

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
365.492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.179288989266738

> <JCHEM_PKA_STRONGEST_BASIC>
8.37418913324778

> <JCHEM_POLAR_SURFACE_AREA>
50.5

> <JCHEM_REFRACTIVITY>
108.39740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propericiazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01608

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Propericiazine

> <SYNONYMS>
Periciazine; Piperocyanomazine

$$$$


definition_checksum: 2ec6a222e261fa328517d31baa046e14
format: sdf
definition:
 
  Mrv0541 02231215352D          
 
 28 31  0  0  0  0            999 V2000
    5.2800   -8.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -9.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -9.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5496   -8.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -7.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746   -8.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7893   -9.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143   -9.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269   -8.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6121   -7.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871   -7.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8587   -8.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2731   -7.9079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694   -9.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -9.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -9.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -9.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464  -10.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654  -10.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898  -10.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -7.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7752   -6.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753   -5.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3502   -5.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -6.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -7.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01609

> <SMILES>
OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)

> <INCHI_KEY>
InChIKey=BOFQWVMAQOTZIW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.5160719334766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
373.106255983

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H15N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.744616195333334

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MASS>
373.3615

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.409876110207017

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.548632270003958

> <JCHEM_PKA_STRONGEST_BASIC>
0.18913719084658243

> <JCHEM_POLAR_SURFACE_AREA>
108.47000000000001

> <JCHEM_REFRACTIVITY>
125.3245

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
exjade

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01609

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Deferasirox

> <SYNONYMS>
Deferasiroxum

$$$$


name: 1610
definition_checksum: 35fcad44eb62ce7d3d597b2d8f8d80bd
format: sdf
definition:
1610
  Mrv0541 02231215352D          

 25 26  0  0  1  0            999 V2000
    6.0807   -0.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006    1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    1.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7589    1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132    3.0445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -2.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2715    2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642    2.4304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3370    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8224    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278    3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2079    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4681    0.0000 C   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 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5 24  2  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
 13  7  1  1  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 25  1  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
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01610

> <SMILES>
CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1

> <INCHI_KEY>
InChIKey=WPVFJKSGQUFQAP-GKAPJAKFSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
34.88428417230294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
354.165167844

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N6O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.081859997862466

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
354.3617

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.597971429050922

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.103862330035172

> <JCHEM_PKA_STRONGEST_BASIC>
7.360675744087066

> <JCHEM_POLAR_SURFACE_AREA>
167.08

> <JCHEM_REFRACTIVITY>
86.59660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valganciclovir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01610

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Valganciclovir

$$$$


name: 1611
definition_checksum: 439518085977366b64f44c3fcf6727aa
format: sdf
definition:
1611
  Mrv0541 02231215352D          

 23 24  0  0  1  0            999 V2000
    8.1347    3.8460    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    3.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 18  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01611

> <SMILES>
CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)

> <INCHI_KEY>
InChIKey=XXSMGPRMXLTPCZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.30186921343052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
335.176440176

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
2.8869711746666673

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
335.872

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.59329056231384

> <JCHEM_PKA_STRONGEST_BASIC>
9.757020259065293

> <JCHEM_POLAR_SURFACE_AREA>
48.39

> <JCHEM_REFRACTIVITY>
97.96670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxychloroquine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01611

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydroxychloroquine

> <SYNONYMS>
(±)-hydroxychloroquine; Oxichlorochine; Oxichloroquine

> <BRANDS>
Axokine; Dolquine; HCQS; Plaquenil; Polirreumin; Quensyl

> <SALTS>
Hydroxychloroquine sulfate

$$$$


