# compounds

name: 710
definition_checksum: 103bddd8ce825b6cb467e4b336e4a022
format: sdf
definition:
710
  Mrv0541 02241213162D          

 32 37  0  0  0  0            999 V2000
   -2.0879   -1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725   -0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    1.2936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    1.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    1.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    0.4686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994   -2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -2.5985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051   -1.9854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   -1.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -2.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07213

> <SMILES>
OCC1=NNN=C1C1=CC2=C(C=C1)C(=NN2)C1=CC2=C(N1)C=CC(CN1CCCCC1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)

> <INCHI_KEY>
InChIKey=FNWHPLLNMLOZTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.28959285333163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
427.212058457

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H25N7O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-2H-1,2,3-triazol-4-yl)methanol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.43311413707526

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MASS>
427.5016

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.222398109569504

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.69513814732997

> <JCHEM_PKA_STRONGEST_BASIC>
9.070435035066854

> <JCHEM_POLAR_SURFACE_AREA>
109.51

> <JCHEM_REFRACTIVITY>
126.15989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-2H-1,2,3-triazol-4-yl)methanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07213

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL

$$$$


name: 735
definition_checksum: fc94833f568a8bf1c43a93ab993b4514
format: sdf
definition:
735
  Mrv0541 02241213172D          

 33 35  0  0  0  0            999 V2000
    6.1193   21.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193   20.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518   19.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7068   18.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318   18.9629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867   19.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713   20.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844   19.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428   20.8094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275   21.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6990   21.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4836   22.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   22.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420   23.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136   24.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005   24.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484   24.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1525   25.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9874   25.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589   26.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   25.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2574   23.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0859   22.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   18.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   17.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725   16.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   16.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   17.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013   18.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671   16.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   15.6257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   16.7780    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   15.8082    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  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
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 30 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07215

> <SMILES>
CC1=C(SC(=N1)C1=CC=C(C=C1)C(F)(F)F)C(=O)NCC1=CC=C(OC(C)(C)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)

> <INCHI_KEY>
InChIKey=ILUPZUOBHCUBKB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.07530866119021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
478.117412475

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H21F3N2O4S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.919098564666667

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MASS>
478.484

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.110857326597621

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.780178005682058

> <JCHEM_PKA_STRONGEST_BASIC>
0.9266344850123853

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
127.06000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07215

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPANOIC ACID

$$$$


name: 736
definition_checksum: f8ab8d6f38bcd04bb12fdf1a83aa460a
format: sdf
definition:
736
  Mrv0541 02241213172D          

 33 37  0  0  0  0            999 V2000
    2.3772    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    0.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    0.3188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5025   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    2.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -0.7687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    3.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -2.2318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -2.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229   -3.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -3.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    4.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    3.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    3.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352    0.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  6  0  0  0
  7 33  1  1  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 23 32  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07216

> <SMILES>
[H][C@]1(C2CCN(CC2)S(C)(=O)=O)C2=C(C=C(Cl)C=C2)C(=CC2=C1N=CC=C2)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1

> <INCHI_KEY>
InChIKey=ZMGCFGGMTCMSDP-QHCPKHFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.156174719090544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
472.169974589

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H29ClN4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-13-chloro-2-(1-methanesulfonylpiperidin-4-yl)-10-(piperazin-1-yl)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
1.8205063249999993

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
473.031

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.231120010151258

> <JCHEM_POLAR_SURFACE_AREA>
65.54

> <JCHEM_REFRACTIVITY>
129.91179999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-13-chloro-2-(1-methanesulfonylpiperidin-4-yl)-10-(piperazin-1-yl)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07216

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE

$$$$


name: 738
definition_checksum: 65ca1107874a8d8769483cd1636b37b0
format: sdf
definition:
738
  Mrv0541 02241213172D          

 21 23  0  0  0  0            999 V2000
   -1.9785   -1.5652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    0.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -0.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    1.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -1.5182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 15 11  1  0  0  0  0
 16 21  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07217

> <SMILES>
FC1=CC=CC=C1C(=O)NC1=C(C#N)C2=C(CCCC2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)

> <INCHI_KEY>
InChIKey=YVYPYORTKAIUGJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.86021975830034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.073261943

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13FN2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.595060297

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
300.351

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.762372499163688

> <JCHEM_PKA_STRONGEST_BASIC>
-4.958367122922885

> <JCHEM_POLAR_SURFACE_AREA>
52.89

> <JCHEM_REFRACTIVITY>
81.2155

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07217

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide

$$$$


name: 73Q
definition_checksum: f2816c039834098b8993697cdb288f54
format: sdf
definition:
73Q
  Mrv0541 02241213172D          

 18 20  0  0  0  0            999 V2000
   -1.2177   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    0.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    0.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177    1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    0.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    1.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -0.8174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -1.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07218

> <SMILES>
CN1N=C(C)C2=C1N(O)C1=C(C=C(Cl)C=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3

> <INCHI_KEY>
InChIKey=AYKGPCNWPACUQV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.895446259203574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
263.046154286

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-9-hydroxy-1,3-dimethyl-1H,4H,9H-pyrazolo[3,4-b]quinolin-4-one

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.7481999999999998

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
263.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.374546541035247

> <JCHEM_PKA_STRONGEST_BASIC>
0.2054312689366179

> <JCHEM_POLAR_SURFACE_AREA>
58.36000000000001

> <JCHEM_REFRACTIVITY>
88.69859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-9-hydroxy-1,3-dimethylpyrazolo[3,4-b]quinolin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07218

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE

$$$$


name: 73V
definition_checksum: 7842833a0ecb7a3c91abd9e558fa8884
format: sdf
definition:
73V
  Mrv0541 02241213172D          

 39 41  0  0  0  0            999 V2000
   -5.6529   -3.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404   -2.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154   -2.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -2.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    4.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    5.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    5.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    4.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    3.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -1.0505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2259   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -1.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -1.4630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1779   -2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -2.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -0.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -0.3360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4241    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    1.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -1.0505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2491   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    0.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    1.0459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4791    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    2.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    2.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -0.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -1.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    0.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    1.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  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
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  6  0  0  0
 13 16  1  0  0  0  0
 13 35  1  1  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 17  1  1  0  0  0
 16 36  1  6  0  0  0
 17 18  2  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  1  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 23 38  1  1  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  6  0  0  0
 28 32  1  0  0  0  0
 28 39  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07219

> <SMILES>
[H][C@](C)(CC)[C@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)NCCC)C(=O)N1CCC[C@@]1([H])C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=OMQNYWZURFTFHE-MQBSTWLZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.14622464886026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
473.252585867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H35N3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.0310261279999997

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
473.5619

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.262407077315718

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.147247337601804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329040979047266

> <JCHEM_POLAR_SURFACE_AREA>
117.33999999999997

> <JCHEM_REFRACTIVITY>
123.957

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07219

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE

$$$$


name: 740
definition_checksum: 6162d223d5609008015e5c500f6233f2
format: sdf
definition:
740
  Mrv0541 02241213172D          

 32 36  0  0  0  0            999 V2000
   -3.1901   -1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -0.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    0.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    2.4968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467    1.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757    1.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293    1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    0.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    0.1839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -0.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971   -1.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6110   -1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590   -2.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8 21  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 27 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07220

> <SMILES>
O=C(CC1=CC=C(C=C1)N1CCCCC1)NC1=NNC2=C1C=C(C=C2)N1CCCS1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)

> <INCHI_KEY>
InChIKey=ZXYIRNXOAJYLCU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.954670530333296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
453.183460445

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27N5O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(piperidin-1-yl)phenyl]acetamide

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.5586646570000005

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MASS>
453.557

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.566211316104155

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.501984432216759

> <JCHEM_PKA_STRONGEST_BASIC>
5.431872484472073

> <JCHEM_POLAR_SURFACE_AREA>
98.39999999999999

> <JCHEM_REFRACTIVITY>
127.14219999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[5-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(piperidin-1-yl)phenyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07220

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE

$$$$


name: 742
definition_checksum: 43f59c8b3e39c7bc5cdb58444984b3cc
format: sdf
definition:
742
  Mrv0541 02241213172D          

 25 24  0  0  0  0            999 V2000
   -4.9769   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492   -0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.2700    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    3.1450    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327   -0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120    0.7772    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075    1.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    1.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558    0.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531   -0.4908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -0.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   -0.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -1.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07221

> <SMILES>
CCCCCCCCCCCC[P+](C)(C)CC(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)/p+1

> <INCHI_KEY>
InChIKey=QCMHKGWUOSRYCF-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.69415193964595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
419.188123484

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C16H38O6P3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(dodecyldimethylphosphaniumyl)-1-phosphonoethyl]phosphonic acid

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.7676912280000017

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
419.3906

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.9086569326660001

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1528981766304485

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
104.30879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dodecyldimethylphosphaniumyl)-1-phosphonoethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07221

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM

$$$$


name: 744
definition_checksum: a689ab9124d7f2230fa1aee8670189fe
format: sdf
definition:
744
  Mrv0541 02241213172D          

 24 26  0  0  0  0            999 V2000
    3.9728    1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    2.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    3.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    3.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026    3.4013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3575    2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    2.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    3.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    4.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    3.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    3.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    4.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    5.2280    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    4.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112    3.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  1  0  0  0
  9 24  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07222

> <SMILES>
[H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=C(C)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=RJWMDETWDDESBP-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.47620399968372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
334.144805697

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.373757235666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
334.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.74978885743014

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5881456518805613

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
92.37800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07222

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE

$$$$


name: 74M
definition_checksum: b0e973896de92d1dcfbad6604c394fe7
format: sdf
definition:
74M
  Mrv0541 02241213172D          

 33 34  0  0  0  0            999 V2000
   -2.2434   -0.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2434    0.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -0.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7040   -0.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915    0.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335    0.3197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9460    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335    1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -0.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7710   -0.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    1.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    1.7016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0010    2.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    2.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    3.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -1.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184   -2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309   -2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -2.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416    0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    0.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    1.7930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 27  1  1  0  0  0
  1 29  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3 30  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  1  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 32  1  1  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  6  0  0  0
 15 18  1  0  0  0  0
 15 33  1  1  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07223

> <SMILES>
[H][C@](C)(CC)[C@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)NCCC)C(=O)N1CCC[C@@]1([H])C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1

> <INCHI_KEY>
InChIKey=XGWSRLSPWIEMLQ-YTFOTSKYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.90113860496428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
397.221285739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H31N3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.3065530106666667

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
397.4659

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.266427752112037

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197760012931646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329023768813982

> <JCHEM_POLAR_SURFACE_AREA>
117.34

> <JCHEM_REFRACTIVITY>
99.34439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07223

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE

$$$$


name: 75V
definition_checksum: 1fe250fdd1f16ff34d12c2fa27375fd8
format: sdf
definition:
75V
  Mrv0541 02241213172D          

 29 29  0  0  0  0            999 V2000
    2.5400   -1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -2.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -3.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -1.2189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7150   -1.6314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0005   -2.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005    0.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -0.5044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4745    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -0.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6495    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    0.9245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1245    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495    1.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    2.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -1.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -0.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.9245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    1.4302    0.0000 H   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
  8  1  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  6  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  1  0  0  0
  8  9  1  0  0  0  0
  8 26  1  6  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  1  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 15 28  1  1  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  6  0  0  0
 20 29  1  6  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07224

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9-,10-,11-/m0/s1

> <INCHI_KEY>
InChIKey=FCCIQOJEDMDETP-QHZLYTNSSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.46696903853072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
344.158351132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H24N2O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-methylpentanamido]propanoic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.09463158599999968

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MASS>
344.3603

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.047207329312046

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8038302625326423

> <JCHEM_PKA_STRONGEST_BASIC>
-3.619322602522239

> <JCHEM_POLAR_SURFACE_AREA>
134.33

> <JCHEM_REFRACTIVITY>
80.4124

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-methylpentanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07224

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ALANINE

$$$$


name: 76V
definition_checksum: 271be6a2c747e6e5f852259981f5501c
format: sdf
definition:
76V
  Mrv0541 02241213172D          

 33 33  0  0  0  0            999 V2000
    2.6774    3.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    4.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    2.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    2.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    2.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    0.7101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6774    1.5202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3012    0.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516   -0.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    0.2423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -0.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1789   -0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490    0.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.1609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7114   -1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -0.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -0.6932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7992    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    0.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -1.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8794   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    0.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    0.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -0.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -0.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  7  3  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  6 28  1  1  0  0  0
  7  8  1  0  0  0  0
  7 29  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  6  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 15 31  1  1  0  0  0
 16 18  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  6  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07225

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,11-,12-,13-,14-/m0/s1

> <INCHI_KEY>
InChIKey=CFABOFMUPCWOPC-LHEWDLALSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17214183731814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
386.205301324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H30N2O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-methylpentanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.4266954723333325

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
386.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.16860945002478

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9655568309740556

> <JCHEM_PKA_STRONGEST_BASIC>
-3.105595067503186

> <JCHEM_POLAR_SURFACE_AREA>
134.33

> <JCHEM_REFRACTIVITY>
94.009

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-methylpentanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07225

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ISOLEUCINE

$$$$


name: 770
definition_checksum: 3d013ee445a58fc2299e4f6219edfc42
format: sdf
definition:
770
  Mrv0541 02241213172D          

 28 32  0  0  0  0            999 V2000
    0.7476   -2.3003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -2.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237   -1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    1.4201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    2.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.6504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320    1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    1.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    2.4355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 18  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07226

> <SMILES>
ClC1=CC=CC=C1C1=CC2=C(C3=C(N2)C=CC(NC=O)=C3)C2=C1C(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H12ClN3O3/c22-14-4-2-1-3-11(14)12-8-16-17(19-18(12)20(27)25-21(19)28)13-7-10(23-9-26)5-6-15(13)24-16/h1-9,24H,(H,23,26)(H,25,27,28)

> <INCHI_KEY>
InChIKey=JWZVNUNTFNELHL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26763022259561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
389.056718972

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H12ClN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(2-chlorophenyl)-1,3-dioxo-1H,2H,3H,6H-pyrrolo[3,4-c]carbazol-9-yl]formamide

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.2513446093333327

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
389.791

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.209964325440929

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.110100301061353

> <JCHEM_PKA_STRONGEST_BASIC>
-4.459795724676489

> <JCHEM_POLAR_SURFACE_AREA>
91.06

> <JCHEM_REFRACTIVITY>
107.0425

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(2-chlorophenyl)-1,3-dioxo-2H,6H-pyrrolo[3,4-c]carbazol-9-yl]formamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07226

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE

$$$$


name: 778
definition_checksum: f8cc741b22e5c1279bd98682860f4972
format: sdf
definition:
778
  Mrv0541 02241213172D          

 29 32  0  0  0  0            999 V2000
   -0.4991    0.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991    1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -0.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    1.4698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -1.0776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -1.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -1.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    3.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    1.4698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6783   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067   -2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198   -3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -3.5828    0.0000 N   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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 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
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07227

> <SMILES>
ClC1=CC=CC(=C1)N1CCN(CC2=CN=CN2CC2=CC=C(C=C2)C#N)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2

> <INCHI_KEY>
InChIKey=JNUGFGAVPBYSHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.347617321212866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.135637994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20ClN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.729290062666667

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
405.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.528163773339745

> <JCHEM_PKA_STRONGEST_BASIC>
6.416259848587085

> <JCHEM_POLAR_SURFACE_AREA>
65.16

> <JCHEM_REFRACTIVITY>
112.9775

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}imidazol-1-yl)methyl]benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07227

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE

$$$$


name: 77A
definition_checksum: aba4fb86ecfd9d355455a20d0fb6113e
format: sdf
definition:
77A
  Mrv0541 02241213172D          

 27 28  0  0  0  0            999 V2000
   -3.4446    0.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880    2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -1.6701    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -0.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    0.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -0.8451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422    0.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.3924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2712    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  6  0  0  0
 21 22  1  0  0  0  0
 21 27  1  1  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07228

> <SMILES>
[H][C@](C)(CN(C)C)OC1=CN=CC(NC(=O)NC2=C(OC)C=CC(Cl)=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22ClN5O3/c1-11(10-23(2)3)26-16-9-19-8-15(21-16)22-17(24)20-13-7-12(18)5-6-14(13)25-4/h5-9,11H,10H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=GIAYFZLMPSVQDV-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.01378589567503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
379.141117302

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22ClN5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-chloro-2-methoxyphenyl)-1-(6-{[(2S)-1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.4031807733797392

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
379.841

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.541590561639236

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.307003548829552

> <JCHEM_PKA_STRONGEST_BASIC>
8.769771142472386

> <JCHEM_POLAR_SURFACE_AREA>
88.61

> <JCHEM_REFRACTIVITY>
102.53509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-chloro-2-methoxyphenyl)-1-(6-{[(2S)-1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07228

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA

$$$$


name: 783
definition_checksum: 140dd1d613127eb4323fc125cc1b76db
format: sdf
definition:
783
  Mrv0541 02241213172D          

 27 30  0  0  0  0            999 V2000
    3.0543   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398    0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4832   -0.0997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    1.1378    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8407   -1.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.9167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1192    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    2.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  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
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  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 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  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
M  CHG  2   9   1  21  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07229

> <SMILES>
COC1=CC(=C([O-])C(=C1)C1=CC2=CC(=CC=C2N1)C(N)=[NH2+])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)

> <INCHI_KEY>
InChIKey=MINVOLKUPZPDNX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.33823617468306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
357.147726867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-4-methoxy-6-phenylbenzen-1-olate

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
3.302895240235004

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MASS>
357.4052

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.965742505331843

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.351843458155228

> <JCHEM_PKA_STRONGEST_BASIC>
11.21954243143183

> <JCHEM_POLAR_SURFACE_AREA>
99.69000000000001

> <JCHEM_REFRACTIVITY>
128.7613

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-4-methoxy-6-phenylbenzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07229

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE

$$$$


name: 789
definition_checksum: bfba35f08cb4df0ea38cbcf44cc9b393
format: sdf
definition:
789
  Mrv0541 02241213172D          

 19 21  0  0  0  0            999 V2000
    2.5467   -0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323    1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518    0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768    0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    0.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -1.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612   -0.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782    1.8081    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  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 16  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07230

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H

> <INCHI_KEY>
InChIKey=DHPCBFMFERFZLR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.43452260715999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
315.973506801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H9BrO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1H-inden-1-one

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.2968076930000003

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
317.134

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.143855423468166

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.454818951598371

> <JCHEM_PKA_STRONGEST_BASIC>
-5.992418735229884

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
76.76710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-6-hydroxy-2-(4-hydroxyphenyl)inden-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07230

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE

$$$$


name: 78A
definition_checksum: 49481abac4401fe21f167e76802fe64b
format: sdf
definition:
78A
  Mrv0541 02241213172D          

 36 38  0  0  0  0            999 V2000
   -3.0222   -1.0262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597   -1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722   -2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4972   -2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097   -1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4972   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -0.3117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7847    0.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    0.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2453    0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    0.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    0.8153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4047    1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    2.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2297    0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    2.1972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4597    2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    3.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    3.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -0.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -0.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    1.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    2.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  1  0  0  0
  9 32  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 33  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  1  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 35  1  1  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  6  0  0  0
 23 26  1  0  0  0  0
 23 36  1  1  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07231

> <SMILES>
[H][C@](C)(CC)[C@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)NCC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=MERYMLLGRCNRKE-HILJTLORSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.5159972893676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
431.205635675

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29N3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S,3S)-2-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]formamido}-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.0058017223333326

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
431.4822

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.14831310342246

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.810283481561505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.328812731922787

> <JCHEM_POLAR_SURFACE_AREA>
128.33999999999997

> <JCHEM_REFRACTIVITY>
109.91529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S,3S)-2-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]formamido}-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07231

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE

$$$$


name: 78P
definition_checksum: a1021ba137c8b19a438b10fe25ad33d3
format: sdf
definition:
78P
  Mrv0541 02241213172D          

 18 20  0  0  0  0            999 V2000
    1.2549    0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694    0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694    1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -0.1813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1482   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694   -1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703   -0.8487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703    0.4861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    1.8812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    1.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    0.1621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    0.5244    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
  2  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6  4  1  1  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  9  3  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  1  1  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 14  5  1  0  0  0  0
 16  7  1  0  0  0  0
  6 18  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07232

> <SMILES>
C[C@@]1(CCCN1)C1=NC2=CC=CC(C(N)=O)=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=JNAHVYVRKWKWKQ-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.313048574508166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
244.132411154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-7-carboxamide

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.18238126435000263

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
244.2923

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.01301724824518

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.20906392497273

> <JCHEM_PKA_STRONGEST_BASIC>
8.967251935161531

> <JCHEM_POLAR_SURFACE_AREA>
83.80000000000001

> <JCHEM_REFRACTIVITY>
68.6215

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R)-2-methylpyrrolidin-2-yl]-3H-1,3-benzodiazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07232

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium

$$$$


name: 792
definition_checksum: f08aa4d6a75024274aded0e20e47ce74
format: sdf
definition:
792
  Mrv0541 02241213172D          

 31 33  0  0  0  0            999 V2000
    2.2823    4.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    3.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    3.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684    3.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    4.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303    4.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -0.1863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -2.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -2.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -2.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -3.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -4.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -5.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -6.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.5663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878    1.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    1.0512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1342    0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    0.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    1.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    1.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 21  1  0  0  0  0
  3  2  2  0  0  0  0
  3 23  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8 13  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 20  7  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 25 31  1  1  0  0  0
 26 28  1  0  0  0  0
 27  7  1  0  0  0  0
 29 26  2  0  0  0  0
 30  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07233

> <SMILES>
[H][C@](CC1=CNC2=C1C=C(C)C=C2)(NS(=O)(=O)C1=CC=C(OCC#CC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1

> <INCHI_KEY>
InChIKey=SFVPXERGVLDWIS-OAQYLSRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.81341596960911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
426.124942514

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[4-(but-2-yn-1-yloxy)benzene]sulfonamido}-3-(5-methyl-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
4.025051825666666

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MASS>
426.485

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.419870252770922

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.269046744483548

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9256521530246005

> <JCHEM_POLAR_SURFACE_AREA>
108.49000000000001

> <JCHEM_REFRACTIVITY>
113.98199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[4-(but-2-yn-1-yloxy)benzenesulfonamido]-3-(5-methyl-1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07233

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan

$$$$


name: 793
definition_checksum: 2c5c07981b6ba28315b8b4deb6863693
format: sdf
definition:
793
  Mrv0541 02241213172D          

 23 25  0  0  0  0            999 V2000
    1.3900   -0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -0.7103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6755   -1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    2.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598    3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    2.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -1.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -0.2978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    2.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    1.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    3.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  1  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 17  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07234

> <SMILES>
[H][C@](C)(NC1=C(NC2=CC=NC=C2)C(=O)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/t11-/m1/s1

> <INCHI_KEY>
InChIKey=MCBPNFWHHNJTGN-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.989791067121907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
293.116426739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1R)-1-phenylethyl]amino}-4-[(pyridin-4-yl)amino]cyclobut-3-ene-1,2-dione

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.9170383060000002

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
293.3199

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.928080644110134

> <JCHEM_PKA_STRONGEST_BASIC>
5.877062691091702

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
86.09229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07234

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

$$$$


name: 796
definition_checksum: e6541326efe34676795b82a6ff519465
format: sdf
definition:
796
  Mrv0541 02241213172D          

 29 31  0  0  0  0            999 V2000
    0.5726   -1.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -0.3430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680    0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    1.4325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9090    0.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241   -0.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -0.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -0.4199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0016   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -1.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739   -1.6574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -1.6574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -0.7119    0.0000 H   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
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07235

> <SMILES>
[H][C@@](CN)(CC1=C(Cl)C=C(Cl)C=C1)NC(=O)C1=CC=C(S1)C1=CC=NC(NC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=HHOVRZGUSBMKKU-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87474379050872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
435.068736359

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19Cl2N5OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.702286049

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MASS>
436.358

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.385031578810956

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.170972037186878

> <JCHEM_PKA_STRONGEST_BASIC>
9.024248713889616

> <JCHEM_POLAR_SURFACE_AREA>
92.92999999999999

> <JCHEM_REFRACTIVITY>
114.87259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07235

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE

$$$$


name: 797
definition_checksum: 2a96d7fdb51bd6a980f730928179bbcb
format: sdf
definition:
797
  Mrv0541 02241213172D          

 21 24  0  0  0  0            999 V2000
   -0.3305    0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   -3.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    2.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    1.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    2.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  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
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  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
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07236

> <SMILES>
OC1=CC2=C(C=C1)C(=NO2)C1=CC2=C(C=C1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-15-6-5-14(20)9-16(15)21-18-17/h1-9,19-20H

> <INCHI_KEY>
InChIKey=LCGSYJVWLGYWTD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.980616074483585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
277.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H11NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(6-hydroxynaphthalen-2-yl)-1,2-benzoxazol-6-ol

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.7720908969999996

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
277.2741

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.835299007517788

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.898275640329642

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6742180368569949

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
79.0039

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6-hydroxynaphthalen-2-yl)-1,2-benzoxazol-6-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07236

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL

$$$$


name: 798
definition_checksum: a9cd5412eea65be6894010c63610776c
format: sdf
definition:
798
  Mrv0541 02241213172D          

 27 30  0  0  0  0            999 V2000
    3.2701    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701   -2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -2.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -3.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -4.5426    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    1.6769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4849    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    2.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    1.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  2  0  0  0  0
 13  3  2  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14 19  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07237

> <SMILES>
[H][C@]1(COC2=CC=C(C=C2)C(=O)C2=CC=C(C=C2)C2=CSC=C2)CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1

> <INCHI_KEY>
InChIKey=VUWFJUJWAWMRQN-HXUWFJFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29150102319444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
363.129299611

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(4-{[4-(thiophen-3-yl)phenyl]carbonyl}phenoxymethyl)pyrrolidine

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.8037560243333335

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MASS>
363.473

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.380305122187687

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
105.2743

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(4-{[4-(thiophen-3-yl)phenyl]carbonyl}phenoxymethyl)pyrrolidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07237

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone

$$$$


name: 79Z
definition_checksum: cf0023aa0906b57d12705c7648a34d9e
format: sdf
definition:
79Z
  Mrv0541 02241213172D          

 31 34  0  0  0  0            999 V2000
    2.1861    1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 12  2  0  0  0  0
 17  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 27  1  0  0  0  0
 26 24  2  0  0  0  0
 29 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07238

> <SMILES>
CNC(=O)C1=C(OC2=CC(N(CCO)S(C)(=O)=O)=C(C=C12)C1CC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)

> <INCHI_KEY>
InChIKey=WTDWVLJJJOTABN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.60691129285405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
446.131170751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23FN2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-cyclopropyl-2-(4-fluorophenyl)-6-[N-(2-hydroxyethyl)methanesulfonamido]-N-methyl-1-benzofuran-3-carboxamide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.6046104826666665

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
446.492

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.978961036001905

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.337882278644425

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7125990234263617

> <JCHEM_POLAR_SURFACE_AREA>
99.85000000000001

> <JCHEM_REFRACTIVITY>
114.36509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nesbuvir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07238

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide

$$$$


name: 7AC
definition_checksum: 35980fe740cabef2114381d23098b695
format: sdf
definition:
7AC
  Mrv0541 02241213182D          

 21 23  0  0  0  0            999 V2000
   -0.9545    1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    0.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    1.8019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    2.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -0.9280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 13  3  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07239

> <SMILES>
CN1C=NC2=CC(C#N)=C(C(CN)=C12)C1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3

> <INCHI_KEY>
InChIKey=YJLVMTVZVJSNHG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.4212082006856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
296.082874143

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13ClN4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-1,3-benzodiazole-5-carbonitrile

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.716314727333333

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
296.754

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.73121594903932

> <JCHEM_POLAR_SURFACE_AREA>
67.63

> <JCHEM_REFRACTIVITY>
84.00119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1,3-benzodiazole-5-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07239

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile

$$$$


name: 7BD
definition_checksum: 17dcbbe8f69d3a128922b96b07d6b66c
format: sdf
definition:
7BD
  Mrv0541 02241213182D          

 20 22  0  0  0  0            999 V2000
   -1.5227   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817   -0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    1.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408    1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  7  1  0  0  0  0
  8  1  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  7  2  0  0  0  0
 11 18  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  6  2  0  0  0  0
 17  2  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07240

> <SMILES>
OC(=O)CCON=C1C2=C(C=CC=C2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)

> <INCHI_KEY>
InChIKey=LASWLEUVWJDDBA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.734773158072613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
267.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({[(9E)-9H-fluoren-9-ylidene]amino}oxy)propanoic acid

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.876014219241602

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
267.2793

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.225714177415198

> <JCHEM_PKA_STRONGEST_BASIC>
3.3393545879375894

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
74.79970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(9E)-fluoren-9-ylideneamino]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07240

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid

$$$$


name: 7CK
definition_checksum: cce3a9728f47eb1b770805ef7b5c294e
format: sdf
definition:
7CK
  Mrv0541 02241213182D          

 27 32  0  0  0  0            999 V2000
    1.5694    2.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    1.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -1.3138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -1.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    1.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -1.3138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -1.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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
  4  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 27  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07241

> <SMILES>
OC(=O)C1=C2C(=C(O)N1)C1=C(NC3=C1C=CC=C3)C1=C2C2=C(N1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-25H,(H,26,27)

> <INCHI_KEY>
InChIKey=LTOZELYBRTWMHC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.789299433773934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
355.095691297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H13N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11,14,17,19,21-decaene-12-carboxylic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.6411961506666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
355.3462

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.591916006342021

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5873826076767057

> <JCHEM_PKA_STRONGEST_BASIC>
-8.777057433922387

> <JCHEM_POLAR_SURFACE_AREA>
104.9

> <JCHEM_REFRACTIVITY>
100.46330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11,14,17,19,21-decaene-12-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07241

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole

$$$$


name: 7CP
definition_checksum: 92366e0eada5a9ed97b1c4818c05f5a7
format: sdf
definition:
7CP
  Mrv0541 02241213182D          

 26 29  0  0  0  0            999 V2000
    0.0556    0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -1.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -2.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1938   -1.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847   -0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -1.1094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245    0.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.2340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6509    1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352    1.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    0.7788    0.0000 H   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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  1  0  0  0  0
 23 24  1  1  0  0  0
 23 26  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07242

> <SMILES>
[H][C@@]1(C#N)C2=C(N(C)C3=C(Cl)C(Cl)=CC=C23)C(=O)NC11CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1

> <INCHI_KEY>
InChIKey=XGUIMGJMQKZRGM-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.620773787374816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
376.085766632

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18Cl2N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R)-6',7'-dichloro-1,5'-dimethyl-4'-oxo-1',3',4',5'-tetrahydrospiro[piperidine-4,2'-pyrido[3,4-b]indole]-1'-carbonitrile

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
1.925154898

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
377.268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.740057268558777

> <JCHEM_PKA_STRONGEST_BASIC>
8.34666808109929

> <JCHEM_POLAR_SURFACE_AREA>
61.06

> <JCHEM_REFRACTIVITY>
99.21889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R)-6',7'-dichloro-1,5'-dimethyl-4'-oxo-1',3'-dihydrospiro[piperidine-4,2'-pyrido[3,4-b]indole]-1'-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07242

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile

$$$$


name: 7CS
definition_checksum: 4e429a66f6749970eb71d4b5b80e6d89
format: sdf
definition:
7CS
  Mrv0541 02241213182D          

 24 27  0  0  0  0            999 V2000
   -0.3839   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    3.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -0.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    2.4346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    1.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1995    0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    2.0497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7128    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652    0.5022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2124   -3.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -3.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -3.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -2.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    2.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    2.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    0.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1  5  2  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5 21  1  0  0  0  0
 14  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  6  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 14 24  1  1  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07243

> <SMILES>
[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=C1C=CC=N3)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12+

> <INCHI_KEY>
InChIKey=WQGFCATXRXQKNB-GDNZZTSVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.317832893136856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
285.147726867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.7774121346666667

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
285.341

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.638245919929956

> <JCHEM_PKA_STRONGEST_BASIC>
9.333159284398453

> <JCHEM_POLAR_SURFACE_AREA>
58.22

> <JCHEM_REFRACTIVITY>
79.29800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07243

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE

$$$$


name: 7IG
definition_checksum: f3ccb3a49e198a55ac34ee1e129f583a
format: sdf
definition:
7IG
  Mrv0541 02241213182D          

 26 28  0  0  0  0            999 V2000
    2.5927   -0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071   -0.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -2.1814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    0.2936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216   -2.1814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -2.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.7061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    3.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    1.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    1.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    4.0061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    1.5311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07244

> <SMILES>
CCC1=C(C(N)=NC(N)=N1)C1=CC=C(NCC2=CC(F)=CC(F)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)

> <INCHI_KEY>
InChIKey=SRRWXMSVQYQCRX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58917440613823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
355.160852043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19F2N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.626913595333333

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
355.3845

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.35827525351206

> <JCHEM_PKA_STRONGEST_BASIC>
7.792707011248176

> <JCHEM_POLAR_SURFACE_AREA>
89.85

> <JCHEM_REFRACTIVITY>
101.9764

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07244

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE

$$$$


name: 7IP
definition_checksum: 0535fde47c5a361c4d0ac217fb34d654
format: sdf
definition:
7IP
  Mrv0541 02241213182D          

 23 25  0  0  0  0            999 V2000
    3.9100    2.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    1.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -1.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -3.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -3.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -4.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -5.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -5.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -5.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -5.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -4.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 23  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
 13 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07245

> <SMILES>
COC1=CC=CC(=C1)C1=CC(CCC2=CC=CC(N)=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O/c1-23-19-9-3-7-17(14-19)16-6-2-5-15(13-16)11-12-18-8-4-10-20(21)22-18/h2-10,13-14H,11-12H2,1H3,(H2,21,22)

> <INCHI_KEY>
InChIKey=AEVBKBAFFJKFJZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.1417058710224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
304.157563272

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}pyridin-2-amine

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.420937715000001

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
304.3856

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.376075161651449

> <JCHEM_POLAR_SURFACE_AREA>
48.14

> <JCHEM_REFRACTIVITY>
94.42880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}pyridin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07245

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE

$$$$


name: 7MR
definition_checksum: ef40115e088d98a1158afb861ce3f403
format: sdf
definition:
7MR
  Mrv0541 02241213182D          

 27 28  0  0  0  0            999 V2000
   -0.9017    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    2.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    2.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    2.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -1.2173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -0.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -1.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -1.2173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0832   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -2.6462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -1.5193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -2.3443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851    0.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -1.2173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141   -0.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  1  0  0  0
 18 23  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 24 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07246

> <SMILES>
N[C@](CS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)(C(=O)NO)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=MKRPIBSCGZAUCH-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.11378537710988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
404.065376905

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15F3N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-{[(4-phenoxybenzene)sulfonyl]methyl}propanamide

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.579916373666666

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
404.361

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.691823934743045

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.598150940933259

> <JCHEM_PKA_STRONGEST_BASIC>
1.859699579387209

> <JCHEM_POLAR_SURFACE_AREA>
118.72000000000001

> <JCHEM_REFRACTIVITY>
88.58710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-[(4-phenoxybenzenesulfonyl)methyl]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07246

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE

$$$$


name: 7NH
definition_checksum: 537a96cc128a8d8df3d937f2420fbc1b
format: sdf
definition:
7NH
  Mrv0541 02241213182D          

 27 30  0  0  0  0            999 V2000
    3.7971   -1.0726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -2.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    4.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    3.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07247

> <SMILES>
NC(=O)NCC1=CC(=CC=C1)C1=C(O)C(=CC=C1)C1=CC2=C(N1)C=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)

> <INCHI_KEY>
InChIKey=SRPOHNDQBDHONJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.94919607303005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
358.14297584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H18N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}urea

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.1635631097733836

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
358.3932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.458001281743876

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.416051777887965

> <JCHEM_PKA_STRONGEST_BASIC>
8.21563934697564

> <JCHEM_POLAR_SURFACE_AREA>
104.02999999999999

> <JCHEM_REFRACTIVITY>
103.7123

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07247

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA

$$$$


name: 7PY
definition_checksum: d013b6f6f1e4b4242bd7311681f8e942
format: sdf
definition:
7PY
  Mrv0541 02241213182D          

 28 31  0  0  0  0            999 V2000
    3.8260   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -0.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    1.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    1.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -0.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -0.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    0.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.4645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -1.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -1.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07248

> <SMILES>
COC1=CC(NC2=NC=C3C=CN(C3=N2)C2=CC=CC=N2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)

> <INCHI_KEY>
InChIKey=YENZSPIOXMNEFF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.20304767358118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
377.148789499

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(pyridin-2-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.5135999999999994

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
377.3966

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.242347783250796

> <JCHEM_PKA_STRONGEST_BASIC>
6.217991174581953

> <JCHEM_POLAR_SURFACE_AREA>
83.32000000000001

> <JCHEM_REFRACTIVITY>
114.73340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(pyridin-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07248

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE

$$$$


name: 7X1
definition_checksum: 3680dfad448c62b5ac89409510cfb759
format: sdf
definition:
7X1
  Mrv0541 02241213182D          

 33 37  0  0  0  0            999 V2000
    5.2983    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    6.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    6.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707    6.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707    7.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851    7.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851    8.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720    9.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3076   10.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1281    9.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996    9.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    8.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    7.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996    7.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2996    6.6404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5851    6.2279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851    5.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707    4.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    5.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    4.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    5.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    4.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    4.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    2.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    2.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    2.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  2  0  0  0  0
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  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07249

> <SMILES>
COC1=C(OCCCN2CCCCC2)C=C2N=CN=C(NC3=C(Cl)C=CC4=C3OCO4)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)

> <INCHI_KEY>
InChIKey=QHIMVPIOWKYPSO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
50.519185015002165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
470.172083079

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H27ClN4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-chloro-2H-1,3-benzodioxol-4-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-amine

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.300351849333334

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
470.949

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.845175266030292

> <JCHEM_PKA_STRONGEST_BASIC>
9.025592185161292

> <JCHEM_POLAR_SURFACE_AREA>
77.97

> <JCHEM_REFRACTIVITY>
126.12479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-chloro-2H-1,3-benzodioxol-4-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07249

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

$$$$


name: 7X2
definition_checksum: 8ff694fcf49873a356d53e9805cded1e
format: sdf
definition:
7X2
  Mrv0541 02241213182D          

 30 33  0  0  0  0            999 V2000
    6.8881   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    2.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    4.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    4.9665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    5.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    6.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    5.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    6.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    7.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    7.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    6.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026    5.7915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026    2.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026    0.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
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  5  6  1  0  0  0  0
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 14 15  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07250

> <SMILES>
COC1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)

> <INCHI_KEY>
InChIKey=HMKLUOPMOJOUDZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.337408456049054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
430.104397445

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19ClN4O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
3.9570949056666667

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
430.842

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.880034377094752

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.627549423724375

> <JCHEM_PKA_STRONGEST_BASIC>
5.02505612020845

> <JCHEM_POLAR_SURFACE_AREA>
95.99000000000001

> <JCHEM_REFRACTIVITY>
109.91549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07250

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE

$$$$


name: 7X3
definition_checksum: a76bcf9eceb0640d986c64a6b444f29d
format: sdf
definition:
7X3
  Mrv0541 02241213182D          

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    6.4628    7.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7484    6.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4628    4.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 25  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07251

> <SMILES>
COC1=CC(NC2=NC=NC(NC3=CC(Cl)=C(OC)C=C3)=N2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)

> <INCHI_KEY>
InChIKey=ZVWFECUPYCFYBL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.295165878675206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
417.12038186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20ClN5O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-N-(3-chloro-4-methoxyphenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.066515225333333

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
417.846

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.557545322154706

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.281655316777282

> <JCHEM_PKA_STRONGEST_BASIC>
3.302342930561413

> <JCHEM_POLAR_SURFACE_AREA>
99.65

> <JCHEM_REFRACTIVITY>
110.0436

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-N-(3-chloro-4-methoxyphenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07251

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE

$$$$


name: 7X4
definition_checksum: 5ae4a3fb7eb54695fe93d8d5b652abeb
format: sdf
definition:
7X4
  Mrv0541 02241213182D          

 28 31  0  0  0  0            999 V2000
    6.3798    3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    3.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    4.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    5.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    5.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097    5.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    6.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097    6.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    6.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5233    6.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5233    5.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2377    5.4960    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    3.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259   -0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7759   -0.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07252

> <SMILES>
NS(=O)(=O)C1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)

> <INCHI_KEY>
InChIKey=TZHCXOMEOHEZDX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.98464469711921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
419.045502358

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14ClN5O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.036139472333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
419.842

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.496828767962736

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.234325237376929

> <JCHEM_PKA_STRONGEST_BASIC>
5.027763098320207

> <JCHEM_POLAR_SURFACE_AREA>
128.46

> <JCHEM_REFRACTIVITY>
102.6838

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07252

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide

$$$$


name: 7X5
definition_checksum: adf788907c00a262b5820a9fec593dcd
format: sdf
definition:
7X5
  Mrv0541 02241213182D          

 28 31  0  0  0  0            999 V2000
    6.0128    2.0720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    3.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    4.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    4.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    4.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    4.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    5.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    5.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426    5.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    6.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426    6.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    6.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417    7.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    6.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    5.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8707    5.3720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    3.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -0.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -0.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088   -0.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    2.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07253

> <SMILES>
CS(=O)(=O)C1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)

> <INCHI_KEY>
InChIKey=QTFCKBFCXDAZIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.58914005278834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
418.050253385

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15ClN4O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-(3-methanesulfonylphenyl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.270417245

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
418.854

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.551289639104791

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.296669585621439

> <JCHEM_PKA_STRONGEST_BASIC>
5.028219446296325

> <JCHEM_POLAR_SURFACE_AREA>
102.44

> <JCHEM_REFRACTIVITY>
104.5295

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-(3-methanesulfonylphenyl)pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07253

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

$$$$


name: 7X6
definition_checksum: 374d0c11c0eb8e4e8334e0093b099c4a
format: sdf
definition:
7X6
  Mrv0541 02241213182D          

 29 32  0  0  0  0            999 V2000
    5.8100    2.3118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    3.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    3.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    4.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    4.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    5.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    6.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    5.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549    6.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    7.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    6.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    7.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534    6.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534    6.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6679    5.6118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    3.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955   -0.5757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -1.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    0.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -0.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    2.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07254

> <SMILES>
CS(=O)(=O)NC1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)

> <INCHI_KEY>
InChIKey=KQGTYXRWSIBDOZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.889263442439955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
433.061152422

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16ClN5O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)phenyl]methanesulfonamide

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
2.803247885

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
433.869

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.610613461555833

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.904016955225647

> <JCHEM_PKA_STRONGEST_BASIC>
5.03016760492924

> <JCHEM_POLAR_SURFACE_AREA>
114.47

> <JCHEM_REFRACTIVITY>
107.20909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)phenyl]methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07254

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE

$$$$


name: 7X7
definition_checksum: ec337ae8986193602f71b091a4c649b7
format: sdf
definition:
7X7
  Mrv0541 02241213182D          

 30 34  0  0  0  0            999 V2000
    9.7457    1.2681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0313    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0313    0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023    0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -0.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177    1.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168    1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023    2.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    2.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    3.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    4.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    4.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    6.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    7.0431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    7.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    8.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    8.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    8.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    7.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023    3.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  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
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  2  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
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07255

> <SMILES>
ClC1=C(NC2=NC(NC3=CC(=CC=C3)N3CCOCC3)=NC=C2)C2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)

> <INCHI_KEY>
InChIKey=PNEWIQAEGKQNCE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.047832560413596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
425.125467238

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20ClN5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-[3-(morpholin-4-yl)phenyl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.3196521096666665

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
425.868

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.215510933219171

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.713478295362197

> <JCHEM_PKA_STRONGEST_BASIC>
5.0307064675537605

> <JCHEM_POLAR_SURFACE_AREA>
80.77000000000001

> <JCHEM_REFRACTIVITY>
114.029

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-[3-(morpholin-4-yl)phenyl]pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07255

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE

$$$$


name: 7X8
definition_checksum: d4416b725e4183f4b7075b90ca6758f1
format: sdf
definition:
7X8
  Mrv0541 02241213182D          

 27 30  0  0  0  0            999 V2000
    5.9496    1.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496    2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    3.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    3.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496    4.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    3.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    4.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    5.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795    5.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    5.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795    6.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    6.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    6.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930    6.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8075    5.1115    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    3.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351   -1.0760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062   -1.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207    0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207    1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  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
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07256

> <SMILES>
NC(=O)C1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)

> <INCHI_KEY>
InChIKey=ZVQZIVCQLFGXFZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.93978950631693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
383.078517046

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14ClN5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.2807489970000003

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
383.788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.641759374388187

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.50472718547665

> <JCHEM_PKA_STRONGEST_BASIC>
5.031147579452795

> <JCHEM_POLAR_SURFACE_AREA>
111.39000000000001

> <JCHEM_REFRACTIVITY>
99.6043

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07256

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE

$$$$


name: 809
definition_checksum: bf049f8821802a3f88b1ed23d354952c
format: sdf
definition:
809
  Mrv0541 02241213182D          

 25 28  0  0  0  0            999 V2000
    0.6500   -2.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.1519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    0.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -3.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -0.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    2.6980    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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  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
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07257

> <SMILES>
CN1C=C(CCO)C2=C1C=C(C1=C2C(=O)NC1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25)

> <INCHI_KEY>
InChIKey=WHMQZCPGFZBLBG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.30841563815683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
354.077120063

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H15ClN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methyl-1H,2H,3H,6H-pyrrolo[3,4-e]indole-1,3-dione

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.788442573

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
354.787

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.796694911084924

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.059522563271935

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4632057504856713

> <JCHEM_POLAR_SURFACE_AREA>
71.33000000000001

> <JCHEM_REFRACTIVITY>
96.8099

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methyl-2H-pyrrolo[3,4-e]indole-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07257

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione

$$$$


name: 80A
definition_checksum: b5e22f37d29a1a5a971c8b8f05673223
format: sdf
definition:
80A
  Mrv0541 02241213182D          

 23 25  0  0  0  0            999 V2000
    0.3570    1.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    0.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547    0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    2.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7000    2.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    2.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    3.0377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -0.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -2.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   -3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812   -1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    2.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  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
  3 15  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7 23  1  6  0  0  0
  7  8  1  1  0  0  0
  9  7  1  0  0  0  0
  9 14  1  0  0  0  0
 10  9  2  0  0  0  0
 11 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
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07258

> <SMILES>
[H][C@](O)(C1=CC=NC=C1)C1=CC=C(OCCN2CCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/t18-/m1/s1

> <INCHI_KEY>
InChIKey=QQRJWLDQBNAQCC-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.132756018658746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
298.168127958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-pyridin-4-yl({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl})methanol

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.039234532333334

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
298.3795

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.596673479080273

> <JCHEM_PKA_STRONGEST_BASIC>
8.968458213956543

> <JCHEM_POLAR_SURFACE_AREA>
45.59000000000001

> <JCHEM_REFRACTIVITY>
87.02309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-pyridin-4-yl({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl})methanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07258

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol

$$$$


name: 80G
definition_checksum: a55fa2804599060c00bda633d5a524f4
format: sdf
definition:
80G
  Mrv0541 02241213182D          

 13 14  0  0  0  0            999 V2000
   -0.2257   -0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868   -2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382   -2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    2.5264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -1.6711    0.0000 S   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  1  2  0  0  0  0
  3  2  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
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11 12  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07259

> <SMILES>
NCC1=CC=C(C=C1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2

> <INCHI_KEY>
InChIKey=YKNLMMDEWQZCLJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.267606694088855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
189.061220047

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11NS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(thiophen-2-yl)phenyl]methanamine

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.523387653666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
189.277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.443128443267618

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
56.557500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(thiophen-2-yl)phenyl]methanamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07259

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(4-thiophen-2-ylphenyl)methanamine

$$$$


name: 812
definition_checksum: e7cae9cb282906ae245f8cd6f62469f2
format: sdf
definition:
812
  Mrv0541 02241213182D          

 22 24  0  0  0  0            999 V2000
    2.3933    3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    2.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608    2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    2.1168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4959    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    1.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    0.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -1.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -1.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136   -2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -3.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -3.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    2.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  5 22  1  1  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07260

> <SMILES>
[H][C@]1(COC2=CC=C(NCC3=CC=CC=C3)C=C2)CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1

> <INCHI_KEY>
InChIKey=HITMFLNAOQIZSN-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.31577984659221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
282.173213336

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.1139869166666663

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
282.3801

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.557315750794174

> <JCHEM_POLAR_SURFACE_AREA>
33.29

> <JCHEM_REFRACTIVITY>
87.26320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07260

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline

$$$$


name: 815
definition_checksum: 0fcbd8874efd2f24cf28a6b450a360f2
format: sdf
definition:
815
  Mrv0541 02241213182D          

 32 36  0  0  0  0            999 V2000
   -3.0543   -1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194   -2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -3.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -3.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    0.9893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    2.4817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607    0.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    1.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1332    0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    1.8143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    1.8143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7688    2.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    1.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -2.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    1.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6 31  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
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  1  0  0  0
 22 32  1  6  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07261

> <SMILES>
[H][C@@]1(CCN(CC2=CC3=C(C=CN=C3N)C=C2)C1=O)NS(=O)(=O)C1=CC2=C(S1)C=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=NVKDOURNRJCKJE-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.93533164807991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
453.092930879

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H19N5O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.3658893380471933

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
453.537

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.022759304722097

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.64625117234578

> <JCHEM_PKA_STRONGEST_BASIC>
7.076329877197365

> <JCHEM_POLAR_SURFACE_AREA>
118.27999999999999

> <JCHEM_REFRACTIVITY>
117.34539999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07261

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE

$$$$


name: 817
definition_checksum: 078fbf57da282b07f2ff2fa992c52540
format: sdf
definition:
817
  Mrv0541 02241213192D          

 18 18  0  0  0  0            999 V2000
   -3.2098   -0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    0.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664    0.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -0.3750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.4500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   -0.6769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    0.7520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 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 15  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07262

> <SMILES>
NC(=N)NC(=N)SCC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)

> <INCHI_KEY>
InChIKey=DWJNPCRXBNWCJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.63734374733375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
276.065651677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11F3N4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
2.6908284149999995

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
276.281

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.030325032537998

> <JCHEM_POLAR_SURFACE_AREA>
85.75

> <JCHEM_REFRACTIVITY>
86.32940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07262

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIFLUOROMETHYL-BENZENE

$$$$


name: 825
definition_checksum: 9194bfe0628e12c9929663abb32c98ca
format: sdf
definition:
825
  Mrv0541 02241213192D          

 31 33  0  0  0  0            999 V2000
    0.2922   -1.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -0.7425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1367   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    2.1450    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    2.9700    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    2.9700    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    3.7950    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    3.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    3.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -1.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  3  2  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  6  0  0  0
  9 10  1  6  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 22  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 24  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07263

> <SMILES>
[H][C@](CC1=CC(Br)=C(C=C1)C(F)(F)P(O)(O)=O)(C(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/t18-/m1/s1

> <INCHI_KEY>
InChIKey=WDTMVBQZDFMOIK-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.35950414447231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
494.009414633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H18BrF2O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
5.463567018

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MASS>
495.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.131591643968346

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4903752892488855

> <JCHEM_PKA_STRONGEST_BASIC>
-7.587724992495495

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
114.79790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07263

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid

$$$$


name: 82A
definition_checksum: 9539bed9c1a85fabaa40181891d0992f
format: sdf
definition:
82A
  Mrv0541 02241213192D          

 32 35  0  0  0  0            999 V2000
    2.9203   -0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002   -3.0859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -3.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203   -2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -2.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1026   -0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -1.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412    0.1057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3056    0.8594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    1.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552   -0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    0.2782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552   -2.3013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -2.8955    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7972   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9231   -0.2393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520    1.2681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -0.4278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 23  2  0  0  0  0
  2 23  1  0  0  0  0
  2 25  2  0  0  0  0
  2  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  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 26  1  0  0  0  0
 10 11  2  0  0  0  0
 12 31  2  0  0  0  0
 12 27  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  1  0  0  0  0
 14 29  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 32  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07264

> <SMILES>
[H][C@](CO)(NC(=O)C1=CC(=CN1)C1=NNC=C1C1=CC=CC(Cl)=C1)C1=CC(Cl)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1

> <INCHI_KEY>
InChIKey=YMUYGRBBEDYUOP-HXUWFJFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.799139238050216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
458.071259427

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H17Cl2FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.476861918333334

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MASS>
459.3

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.646606853420085

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.538305292493806

> <JCHEM_PKA_STRONGEST_BASIC>
1.633573540238344

> <JCHEM_POLAR_SURFACE_AREA>
93.8

> <JCHEM_REFRACTIVITY>
118.6583

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07264

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE

$$$$


name: 839
definition_checksum: 3ed16bfa811bac4bda18302d119c0dba
format: sdf
definition:
839
  Mrv0541 02241213192D          

 30 34  0  0  0  0            999 V2000
    2.9557   -1.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593   -0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -2.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -2.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -3.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199   -3.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -3.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059   -5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -6.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -4.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -3.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -4.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -5.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -5.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -3.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -4.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -3.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -4.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -2.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885   -2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -1.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -1.5974    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07265

> <SMILES>
OC(=O)CCN1C2=C(C=C(O)C=C2)C2=C1C=C(C1=C2C(=O)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H16N2O5/c26-13-6-7-16-15(10-13)19-17(25(16)9-8-18(27)28)11-14(12-4-2-1-3-5-12)20-21(19)23(30)24-22(20)29/h1-7,10-11,26H,8-9H2,(H,27,28)(H,24,29,30)

> <INCHI_KEY>
InChIKey=JDARUOOLJCFUOY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.51291768467275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
400.105921632

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H16N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{9-hydroxy-1,3-dioxo-4-phenyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazol-6-yl}propanoic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.093395062333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
400.3835

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.13105482748002

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0738288825834035

> <JCHEM_PKA_STRONGEST_BASIC>
-5.550821912768691

> <JCHEM_POLAR_SURFACE_AREA>
108.63

> <JCHEM_REFRACTIVITY>
109.52680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{9-hydroxy-1,3-dioxo-4-phenyl-2H-pyrrolo[3,4-c]carbazol-6-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07265

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID

$$$$


name: 83H
definition_checksum: 50b66f623239063ce4d9918d021dc48a
format: sdf
definition:
83H
  Mrv0541 02241213192D          

 26 30  0  0  0  0            999 V2000
    0.0251    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    0.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -0.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884    1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    0.7577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    0.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07266

> <SMILES>
CCN1C(=O)C(C)(C)C2=CC3=C(C=C12)C1=C(N3)C2=C(CCC1)C(C)=NN2

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)

> <INCHI_KEY>
InChIKey=AOMMPEGZDRAGRC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.911558146922786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
348.19501141

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.4211540950000003

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
348.4415

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.28393529544355

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.981886457587215

> <JCHEM_PKA_STRONGEST_BASIC>
2.8719441021559597

> <JCHEM_POLAR_SURFACE_AREA>
64.78

> <JCHEM_REFRACTIVITY>
103.66270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07266

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one

$$$$


name: 855
definition_checksum: e8f9f75926faed5bb26468917da65a43
format: sdf
definition:
855
  Mrv0541 02241213192D          

 24 27  0  0  0  0            999 V2000
   -2.0529   -3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -1.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.2653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    2.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    3.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    2.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -0.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    1.5028    0.0000 N   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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  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
 24 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07267

> <SMILES>
CC1=CC=CC(=N1)C1=NC(NC2=CC=NC=C2)=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)

> <INCHI_KEY>
InChIKey=JONFDFIXMPXTRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.25271726134275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
313.132745505

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H15N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.832151821

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
313.3559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.025039749801604

> <JCHEM_PKA_STRONGEST_BASIC>
7.678259760907602

> <JCHEM_POLAR_SURFACE_AREA>
63.59

> <JCHEM_REFRACTIVITY>
102.91700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07267

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine

$$$$


name: 859
definition_checksum: 80386248bb46add5c0bfb566dace0f02
format: sdf
definition:
859
  Mrv0541 02241213192D          

 24 26  0  0  0  0            999 V2000
    2.8620    0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -0.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -1.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -3.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -3.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -3.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    1.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    2.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    2.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    2.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -1.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103   -2.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 22  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
 14 15  1  0  0  0  0
 15 20  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07268

> <SMILES>
NC(=O)C1=CC=CC=C1NC1=NC(NC2=CC(O)=CC=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)

> <INCHI_KEY>
InChIKey=QHPKKGUGRGRSGA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.51013807635076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
321.122574749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
4.049905531333334

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
321.3333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.76517027648385

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.63026719803372

> <JCHEM_PKA_STRONGEST_BASIC>
5.1160126425870525

> <JCHEM_POLAR_SURFACE_AREA>
113.16

> <JCHEM_REFRACTIVITY>
91.01350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07268

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE

$$$$


name: 864
definition_checksum: 709133a1dfe3afcbb39fcdc20ba4e70c
format: sdf
definition:
864
  Mrv0541 02241213192D          

 33 34  0  0  0  0            999 V2000
    1.6736   -0.1724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7414    0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   -1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -1.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759   -0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000   -0.8771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    1.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633    1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.0549    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4286    0.4149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3608    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746    0.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    0.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    0.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366   -0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906   -0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -0.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  1  2  1  1  0  0  0
  1 32  1  1  0  0  0
  2 12  2  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 14 13  1  1  0  0  0
 14 24  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  6  0  0  0
 15 16  1  0  0  0  0
 15 19  1  6  0  0  0
 15 33  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  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
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 31  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07269

> <SMILES>
[H][C@@](C[P@](O)(=O)[C@@]([H])(NC(=O)OCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC(CN)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t19-,20+/m0/s1

> <INCHI_KEY>
InChIKey=SFUOOKBZBVUDBC-VQTJNVASSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.14156105113092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
448.176323182

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29N2O6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[3-(aminomethyl)phenyl]-3-{[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl}propanoic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
1.292847195332307

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
448.4492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.073741481503937

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5329543282270954

> <JCHEM_PKA_STRONGEST_BASIC>
9.486389845181144

> <JCHEM_POLAR_SURFACE_AREA>
138.95

> <JCHEM_REFRACTIVITY>
116.954

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[3-(aminomethyl)phenyl]-3-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl(hydroxy)phosphoryl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07269

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID

$$$$


name: 870
definition_checksum: cc46f2deca924cf43a0faabba4e44c40
format: sdf
definition:
870
  Mrv0541 02241213192D          

 30 33  0  0  0  0            999 V2000
   -4.1495    2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    3.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    3.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370    1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.0030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    0.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    1.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    0.2885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    0.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    3.8608    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    1.0030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -3.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -3.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07270

> <SMILES>
COC1=CC2=C(OC(NS(=O)(=O)C3=CC(Cl)=CC=C3Cl)=N2)C(=C1)C1=CC(N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15Cl2N3O4S/c1-28-14-9-15(11-3-2-4-13(23)7-11)19-17(10-14)24-20(29-19)25-30(26,27)18-8-12(21)5-6-16(18)22/h2-10H,23H2,1H3,(H,24,25)

> <INCHI_KEY>
InChIKey=GAYYMURZGLJDCT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.65007109246694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
463.016032087

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15Cl2N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzene-1-sulfonamide

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.360498190666667

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
464.322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.57731586826437

> <JCHEM_PKA_STRONGEST_BASIC>
3.6435353350021455

> <JCHEM_POLAR_SURFACE_AREA>
107.45

> <JCHEM_REFRACTIVITY>
114.93799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07270

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE

$$$$


name: 872
definition_checksum: 629a761ce1909801a9f9bca326874da3
format: sdf
definition:
872
  Mrv0541 02241213192D          

 30 31  0  0  0  0            999 V2000
   -2.1680    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -0.9971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    2.3029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    1.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4043    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    1.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    0.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    0.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    2.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    2.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    1.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3920    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    0.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825   -0.1721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -0.8314    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513    0.3280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226   -0.9620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    1.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    0.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  1  0  0  0
 10 29  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  1  0  0  0
 21 30  1  6  0  0  0
 22 25  1  0  0  0  0
 25 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07271

> <SMILES>
[H][C@](N)(CC(=O)N1CCCNC(=O)[C@@]1([H])CC(F)(F)F)CC1=C(F)C=C(F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14-/m1/s1

> <INCHI_KEY>
InChIKey=RMDAPSXWBVPVOG-QMTHXVAHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.034306116567436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
411.138146097

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19F6N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.1950498978533894

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
411.3421

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.539439377257299

> <JCHEM_PKA_STRONGEST_BASIC>
8.772829873404717

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
87.3525

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07271

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE

$$$$


name: 877
definition_checksum: 404b46f7d109570bd17d3ff9702b83af
format: sdf
definition:
877
  Mrv0541 02241213192D          

 27 28  0  0  0  0            999 V2000
   -0.9094    3.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.3195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    0.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -0.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    1.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    3.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -2.1555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -2.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -3.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    3.2070    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -3.8055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 22 27  3  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>
DB07272

> <SMILES>
CCOC1=NC(NC(=O)CC2=CC(OC)=C(Br)C=C2OC)=CC(N)=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)

> <INCHI_KEY>
InChIKey=GKODDLYLEKSDJL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.758911542383565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
434.058967763

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19BrN4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.696255653333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
435.272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.84823288312129

> <JCHEM_PKA_STRONGEST_BASIC>
2.4147615243046743

> <JCHEM_POLAR_SURFACE_AREA>
119.49000000000001

> <JCHEM_REFRACTIVITY>
106.29599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07272

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE

$$$$


name: 885
definition_checksum: bb7d5dd18171451c5c2158028c962a5e
format: sdf
definition:
885
  Mrv0541 02241213192D          

 21 22  0  0  0  0            999 V2000
    2.8793   -0.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    0.8397    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.4339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -0.1800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    0.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388   -0.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.4350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    0.0499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3682    0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    1.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    1.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    0.3150    0.0000 H   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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 21  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07273

> <SMILES>
[H][C@]1(CCCN1S(=O)(=O)C1=C(N)C=C(Cl)C(C)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=OWYKAFABUYXQLE-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.244452729868843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
318.044105375

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15ClN2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2-amino-4-chloro-5-methylbenzene)sulfonyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
1.4109058913333334

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
318.777

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.53982721772839

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2176557299608626

> <JCHEM_PKA_STRONGEST_BASIC>
1.129674042564573

> <JCHEM_POLAR_SURFACE_AREA>
100.70000000000002

> <JCHEM_REFRACTIVITY>
75.9266

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(2-amino-4-chloro-5-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07273

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE

$$$$


name: 887
definition_checksum: 1dd465ddafba1c2f567403306dc47629
format: sdf
definition:
887
  Mrv0541 02241213192D          

 31 35  0  0  0  0            999 V2000
    0.2391    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    0.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -2.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -0.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -2.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    0.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333    2.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  6  5  2  0  0  0  0
  7  3  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 26  1  0  0  0  0
 11  1  1  0  0  0  0
 12 11  1  0  0  0  0
 12 17  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 13  2  0  0  0  0
 19 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 14  2  0  0  0  0
 22 19  1  0  0  0  0
 22 25  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 26 29  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07274

> <SMILES>
COC1=C(OC)C=C2C(OC3=CC4=CC=CC(C(=O)NC5CC5)=C4C=C3)=CC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N2O4/c1-29-23-13-20-21(14-24(23)30-2)26-11-10-22(20)31-17-8-9-18-15(12-17)4-3-5-19(18)25(28)27-16-6-7-16/h3-5,8-14,16H,6-7H2,1-2H3,(H,27,28)

> <INCHI_KEY>
InChIKey=ZATGFXTWDKIEKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.47881310288646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
414.157957202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H22N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
3.845202776333334

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MASS>
414.4532

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.503039609866782

> <JCHEM_PKA_STRONGEST_BASIC>
5.892539742228402

> <JCHEM_POLAR_SURFACE_AREA>
69.68

> <JCHEM_REFRACTIVITY>
116.783

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07274

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide

$$$$


name: 888
definition_checksum: ba13202b737e2882c7aec6e996720348
format: sdf
definition:
888
  Mrv0541 02241213192D          

 29 32  0  0  0  0            999 V2000
   -1.8368   -1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -2.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -3.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657   -2.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657   -1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -0.7201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -0.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -1.5451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    0.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -1.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    0.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4078    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1223    3.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  7 27  2  0  0  0  0
  7 28  2  0  0  0  0
  8  9  2  0  0  0  0
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 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07275

> <SMILES>
CC(C)CCN1C(=O)C(C2=NS(=O)(=O)C3=CC=CC=C3N2)=C(O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)

> <INCHI_KEY>
InChIKey=MQFPIRFODWNQIO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.26850405580086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
411.125276865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydroquinolin-3-yl]-4H-1$l^{6},2,4-benzothiadiazine-1,1-dione

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.5256102023333336

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
411.474

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.179019102261922

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.464541527167665

> <JCHEM_PKA_STRONGEST_BASIC>
0.8416235243059801

> <JCHEM_POLAR_SURFACE_AREA>
99.07

> <JCHEM_REFRACTIVITY>
112.1762

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-4H-1$l^{6},2,4-benzothiadiazine-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07275

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one

$$$$


name: 893
definition_checksum: 8c2cdf0626db28063020e68e844deeb2
format: sdf
definition:
893
  Mrv0541 02241213192D          

 25 26  0  0  0  0            999 V2000
   -1.8308    2.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    2.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -1.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742    1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    2.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1705   -2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    0.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 18 19  1  0  0  0  0
 20 21  3  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07276

> <SMILES>
CCOC1=NC(=CC=C1C#N)C(=O)NCC1=CC(OC)=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)

> <INCHI_KEY>
InChIKey=VEGKZYFYGCWXMN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.503184388265424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
341.137556111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-cyano-N-[(2,5-dimethoxyphenyl)methyl]-6-ethoxypyridine-2-carboxamide

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.2745610680000006

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
341.3612

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.952390021141095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0737105546190517

> <JCHEM_POLAR_SURFACE_AREA>
93.47000000000003

> <JCHEM_REFRACTIVITY>
92.29010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-cyano-N-[(2,5-dimethoxyphenyl)methyl]-6-ethoxypyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07276

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE

$$$$


name: 894
definition_checksum: fa5cab2f128ca04ecf81f4b6094d2b27
format: sdf
definition:
894
  Mrv0541 02241213192D          

 30 32  0  0  0  0            999 V2000
   -5.8261   -3.2134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587   -3.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587   -4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -4.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891   -4.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -4.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -3.3963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -4.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266   -2.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -3.3963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -2.6819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9247   -1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -3.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -1.7887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -1.4531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8240   -1.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -0.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -0.2971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    0.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    0.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176   -0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -3.4434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -2.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955   -2.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 27  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  6  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 30  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07277

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)CCC2=CC=C(Cl)S2)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1

> <INCHI_KEY>
InChIKey=IAUZEBLXCOCAFL-JSGCOSHPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.922895942993684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
449.08458998

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24ClN3O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethane-1-sulfonamide

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.22411263666666634

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
449.973

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.964728014429305

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.220338519728426

> <JCHEM_PKA_STRONGEST_BASIC>
-3.144551020748883

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
105.03049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07277

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE

$$$$


name: 895
definition_checksum: aa3ca58d985fbf5c2ac0540a44e66978
format: sdf
definition:
895
  Mrv0541 02241213192D          

 30 32  0  0  0  0            999 V2000
    1.7788    3.7526    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    2.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.4095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434   -0.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -0.2580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -1.0117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2335   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064   -1.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -2.3392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054   -3.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3901   -3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -3.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -3.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -4.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -5.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -5.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069   -6.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -5.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485   -4.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    2.4427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    1.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -0.5579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -2.7555    0.0000 H   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
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  6  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 30  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07278

> <SMILES>
O=C([C@@](C)([H])N1CC[C@]([H])(NS(=O)(=O)\C=C\C2=CC=C(Cl)S2)C1=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1

> <INCHI_KEY>
InChIKey=ACEFOQMQINFMRW-DYCFVMESSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.55745631057079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
447.068939916

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22ClN3O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethene-1-sulfonamide

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.3942759363333336

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
447.957

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.875898411126368

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.182839862105272

> <JCHEM_PKA_STRONGEST_BASIC>
-3.144792380666528

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
105.35419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07278

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE

$$$$


name: 896
definition_checksum: cae346fbf8369617782c6bf6dd29d70e
format: sdf
definition:
896
  Mrv0541 02241213192D          

 27 28  0  0  0  0            999 V2000
    2.3038    1.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    1.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -1.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472   -1.3728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4472   -2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616   -0.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5906   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -2.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5906   -2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761   -2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -1.6648    0.0000 H   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
  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 27  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07279

> <SMILES>
[H][C@](C)(COC1=CC(=CC(C)=C1)C(=O)N(CC)C(C)C)NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=JMPSZYHYDMQFEO-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.798888643191624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
355.225977187

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-3-methyl-N-(propan-2-yl)-5-[(2S)-2-[(pyridin-4-yl)amino]propoxy]benzamide

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.2305808970000003

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
355.4739

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.79077282407374

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
106.89489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethyl-N-isopropyl-3-methyl-5-[(2S)-2-(pyridin-4-ylamino)propoxy]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07279

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE

$$$$


name: 89I
definition_checksum: 1fd83dfd7ff2a479aba81ba180b72188
format: sdf
definition:
89I
  Mrv0541 02241213192D          

 30 33  0  0  0  0            999 V2000
    0.4711    2.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    2.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    1.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    1.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    1.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    2.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    0.3441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289   -0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -1.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -2.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    1.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -2.1309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -2.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -2.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    1.1691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5 30  1  0  0  0  0
  5  6  2  0  0  0  0
  7 12  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 27  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  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 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  3  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07280

> <SMILES>
CN(C)C1=CC=C(C=C1)C1=C(N=CN=C1N)C#CC1=CC=C(N=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)

> <INCHI_KEY>
InChIKey=AINVOEOJEKKMKB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.366985471207954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
400.20115942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(dimethylamino)phenyl]-6-{2-[6-(morpholin-4-yl)pyridin-3-yl]ethynyl}pyrimidin-4-amine

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.343784445

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
400.4763

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.55592605374964

> <JCHEM_POLAR_SURFACE_AREA>
80.4

> <JCHEM_REFRACTIVITY>
116.42529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-(dimethylamino)phenyl]-6-{2-[6-(morpholin-4-yl)pyridin-3-yl]ethynyl}pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07280

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE

$$$$


name: 8AP
definition_checksum: 86e2776cd92377b37d8485f9f41525fc
format: sdf
definition:
8AP
  Mrv0541 02241213192D          

 15 16  0  0  0  0            999 V2000
    2.3450   -0.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594   -1.2701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -0.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07281

> <SMILES>
NC1=NC=CC=C1NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)

> <INCHI_KEY>
InChIKey=MUKAGFLFIMVSQN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.095514746075555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
199.110947431

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-N-benzylpyridine-2,3-diamine

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.7183562096666667

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MASS>
199.2517

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.119055924775714

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
63.72140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-N-benzylpyridine-2,3-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07281

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~3~-BENZYLPYRIDINE-2,3-DIAMINE

$$$$


name: 8BD
definition_checksum: 0ac282052babe3102c9f7f80de5af2ae
format: sdf
definition:
8BD
  Mrv0541 02241213192D          

 16 16  0  0  0  0            999 V2000
    0.9449    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -1.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304   -0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -1.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883   -0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07282

> <SMILES>
COC1=CC=CC=C1\C=N/OCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-15-10-5-3-2-4-9(10)8-12-16-7-6-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)/b12-8-

> <INCHI_KEY>
InChIKey=HNYXMVDBRIIJGT-WQLSENKSSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.812919396408336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
223.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(Z)-[(2-methoxyphenyl)methylidene]amino]oxy}propanoic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.3135135711349228

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
223.2252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7293502124205715

> <JCHEM_PKA_STRONGEST_BASIC>
2.8016925787526574

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
58.193200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(Z)-[(2-methoxyphenyl)methylidene]amino]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07282

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid

$$$$


name: 8CA
definition_checksum: 99304d6e08a5170075216c268e8bf93b
format: sdf
definition:
8CA
  Mrv0541 02241213192D          

 23 26  0  0  0  0            999 V2000
   -1.4057   -1.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577   -0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -0.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -0.3048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -1.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -1.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -2.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16  4  2  0  0  0  0
 16  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07283

> <SMILES>
OC(=O)C1=C2N(CC3=CC=CC=C3)C3=C(CCCC3)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO2/c22-20(23)17-11-6-10-16-15-9-4-5-12-18(15)21(19(16)17)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2,(H,22,23)

> <INCHI_KEY>
InChIKey=VDOXYKGIKBUISK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.975356327287614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
305.141578857

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.894087769666667

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
305.3704

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0917813017966416

> <JCHEM_POLAR_SURFACE_AREA>
42.23

> <JCHEM_REFRACTIVITY>
91.42370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-benzyl-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07283

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

$$$$


name: 8IP
definition_checksum: 00e1ec00c9181086c455510a5abc5841
format: sdf
definition:
8IP
  Mrv0541 02241213192D          

 21 23  0  0  0  0            999 V2000
    4.4306    0.6515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -0.5860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -0.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -1.8235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  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
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 21  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
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07284

> <SMILES>
NC1=NC=CC=C1NCC1=CC=CC(=C1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)

> <INCHI_KEY>
InChIKey=NQSBHBFOOVYRNM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.704171028994615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
276.137496532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-N-{[3-(pyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.1479091446666665

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
276.3357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.120676282307982

> <JCHEM_POLAR_SURFACE_AREA>
63.83

> <JCHEM_REFRACTIVITY>
86.7007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-N-{[3-(pyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07284

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE

$$$$


name: 8MR
definition_checksum: 42a306dcd0aaf16d6ffec6521b75e29c
format: sdf
definition:
8MR
  Mrv0541 02241213192D          

 20 20  0  0  0  0            999 V2000
   -1.3926   -2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -1.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    1.3486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    2.1736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0363    2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    2.1736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    3.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926    2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926    3.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    3.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    3.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    1.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 12  9  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  1  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07285

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=OBQLOVWIRUXBAW-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.992703915857447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
294.037350594

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12F2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-4,4-difluoro-3-[(4-methoxybenzene)sulfonyl]butanoic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.2013603870000005

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
294.272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.261904700992275

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4558224840871183

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849477161549662

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
61.16660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-4,4-difluoro-3-(4-methoxybenzenesulfonyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07285

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID

$$$$


name: 8NH
definition_checksum: cc91a183ef214305db7f750ef2beacbe
format: sdf
definition:
8NH
  Mrv0541 02241213202D          

 23 25  0  0  0  0            999 V2000
   -0.6015   -0.0534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    1.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    1.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    1.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.9631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9277    0.7081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4126    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826   -0.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   -0.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    2.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  6  0  0  0
 14 15  1  0  0  0  0
 14 17  1  1  0  0  0
 14 23  1  6  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07286

> <SMILES>
[H][C@@]1(O)CCN2C(=O)N(C(=O)[C@]12[H])C1=C(C)C(Cl)=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1

> <INCHI_KEY>
InChIKey=KEJORAMIZFOODM-PWSUYJOCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.36088757972047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
305.056718972

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12ClN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-2-yl]-2-chloro-3-methylbenzonitrile

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.0987085076666665

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
305.716

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.054807871904018

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.265294396332102

> <JCHEM_PKA_STRONGEST_BASIC>
-3.100992757821891

> <JCHEM_POLAR_SURFACE_AREA>
84.63999999999999

> <JCHEM_REFRACTIVITY>
74.7889

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydropyrrolo[1,2-c]imidazolidin-2-yl]-2-chloro-3-methylbenzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07286

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE

$$$$


name: 8PC
definition_checksum: 33362de2e7c1cba366b96eff882fbf4b
format: sdf
definition:
8PC
  Mrv0541 02241213202D          

 23 25  0  0  0  0            999 V2000
   -0.8212    4.0413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    3.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    1.5663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    0.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.1462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -3.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -2.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  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
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07287

> <SMILES>
OC1=CC(CC2=CC=CC=N2)=CC=C1OC1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2

> <INCHI_KEY>
InChIKey=AOVDSWPGWPRTSR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.127485770056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
345.032334079

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13Cl2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.126094591666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
346.207

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.405280443408822

> <JCHEM_PKA_STRONGEST_BASIC>
4.858307031979944

> <JCHEM_POLAR_SURFACE_AREA>
42.35

> <JCHEM_REFRACTIVITY>
91.04580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07287

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL

$$$$


name: 8ST
definition_checksum: 46f1b9fa5be3c68fbb539b90ab9dda55
format: sdf
definition:
8ST
  Mrv0541 02241213202D          

 24 26  0  0  0  0            999 V2000
   -1.2169    3.6365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    0.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    0.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -0.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.0760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10  9  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  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
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07288

> <SMILES>
ClC1=CC=C(NC(=O)C2=C(NCC3=CC=NC=C3)C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16ClN3O/c20-15-5-7-16(8-6-15)23-19(24)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2,(H,23,24)

> <INCHI_KEY>
InChIKey=GGPZCOONYBPZEW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.142670631966666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
337.098189856

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.298754115666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
337.803

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.964794129155194

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88159490289593

> <JCHEM_PKA_STRONGEST_BASIC>
5.020756961824671

> <JCHEM_POLAR_SURFACE_AREA>
54.02

> <JCHEM_REFRACTIVITY>
99.0458

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07288

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide

$$$$


name: 910
definition_checksum: 5299b2d13d15f95dcd43f4855b4dfa91
format: sdf
definition:
910
  Mrv0541 02241213202D          

 28 30  0  0  0  0            999 V2000
    0.1476   -1.3016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -2.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -2.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   -1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -2.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -1.0466    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -2.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -4.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -4.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488    1.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488    2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    4.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    2.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07289

> <SMILES>
OC(=O)COC1=C(SC(=C1Br)C1=CC=CC(NCC2=CC=CC=C2)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-7-4-8-14(9-13)22-10-12-5-2-1-3-6-12/h1-9,22H,10-11H2,(H,23,24)(H,25,26)

> <INCHI_KEY>
InChIKey=XEQPGVUGYAUMSA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.93722521259321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
460.993255964

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H16BrNO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.6152820061643864

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MASS>
462.314

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.49981585228418

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.933861269265575

> <JCHEM_PKA_STRONGEST_BASIC>
3.5846866734439935

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
110.10140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07289

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID

$$$$


name: 915
definition_checksum: 67e3ae82909e7f0a38c86ed568af2735
format: sdf
definition:
915
  Mrv0541 02241213202D          

 24 25  0  0  0  0            999 V2000
   -0.3646    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    3.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    4.0483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    3.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    0.7483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -0.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -0.4892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0644   -0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    1.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -0.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -1.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -2.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -2.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -2.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    0.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  6  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07290

> <SMILES>
[H][C@@](NS(=O)(=O)C1=CC(C)=C(F)C=C1)(C1CCOCC1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=LUCFRFDOOYLALP-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.83698420443726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
346.099870623

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19FN2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-hydroxy-2-(oxan-4-yl)acetamide

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.7606780770000001

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MASS>
346.374

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.825867625224227

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.675498026260081

> <JCHEM_PKA_STRONGEST_BASIC>
-4.122808519204154

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
81.0804

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(4-fluoro-3-methylbenzenesulfonamido)-N-hydroxy-2-(oxan-4-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07290

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE

$$$$


name: 928
definition_checksum: 0ac764361335b790ece42c4866c57dc4
format: sdf
definition:
928
  Mrv0541 02241213202D          

 15 16  0  0  0  0            999 V2000
    0.7084    3.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    1.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    0.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438   -2.5122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07291

> <SMILES>
NC1=C(C=NN1C1=CC=C(Cl)C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2

> <INCHI_KEY>
InChIKey=WIWSALMJHPGFDY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.274556387991908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
218.035923951

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7ClN4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.7795702416666666

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
218.642

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.028184728337969

> <JCHEM_POLAR_SURFACE_AREA>
67.63

> <JCHEM_REFRACTIVITY>
58.89980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1-(4-chlorophenyl)pyrazole-4-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07291

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

$$$$


name: 92G
definition_checksum: 0ee56fa599e038f6eb56eb5dfe16590b
format: sdf
definition:
92G
  Mrv0541 02241213202D          

 13 14  0  0  0  0            999 V2000
    0.1141    2.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -1.8236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -1.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -2.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07292

> <SMILES>
NC1=NC(=CS1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)

> <INCHI_KEY>
InChIKey=QGSJYYIRAFRPIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.650937706171995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
192.035733578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-amino-1,3-thiazol-4-yl)phenol

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.216873013333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
192.238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.71911672904113

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.464334581585849

> <JCHEM_PKA_STRONGEST_BASIC>
4.078214638062669

> <JCHEM_POLAR_SURFACE_AREA>
59.14

> <JCHEM_REFRACTIVITY>
52.1852

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-amino-1,3-thiazol-4-yl)phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07292

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-amino-1,3-thiazol-4-yl)phenol

$$$$


name: 959
definition_checksum: fff72e9c8cc9eb95b4b99a132ab7c182
format: sdf
definition:
959
  Mrv0541 02241213202D          

 15 15  0  0  0  0            999 V2000
   -3.4802    0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    0.1281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    1.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    0.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211   -0.6969    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07293

> <SMILES>
CC(=O)CNC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO3/c1-9(13)7-12-11(14)15-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)

> <INCHI_KEY>
InChIKey=GVRXLHLFAABVLJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.699279516947158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
207.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-(2-oxopropyl)carbamate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.344760822

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
207.2258

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.281666021564217

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.777415310216622

> <JCHEM_PKA_STRONGEST_BASIC>
-7.581231086167721

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
55.23450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-(2-oxopropyl)carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07293

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
benzyl (2-oxopropyl)carbamate

$$$$


name: 961
definition_checksum: 873764230a755144631eb701540b43f3
format: sdf
definition:
961
  Mrv0541 02241213202D          

 30 32  0  0  0  0            999 V2000
   -3.3934   -0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -0.7080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2500   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -0.7080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934   -1.5330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -1.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5368    0.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223    1.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355   -0.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 24  1  0  0  0  0
  7 28  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  1  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07294

> <SMILES>
[H][C@@](O)(C(=O)NC1=CC=C(C=C1F)C(O)=O)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=AANFHDFOMFRLLR-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.92678594394594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
399.18458653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H26FNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-4-[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetamido]benzoic acid

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.756809025333333

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
399.4552

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.146245188641284

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8707233744032328

> <JCHEM_PKA_STRONGEST_BASIC>
-3.942383091578347

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
109.98329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-4-[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07294

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID

$$$$


name: 968
definition_checksum: 913b6f48391cfda0813870a4b6d39205
format: sdf
definition:
968
  Mrv0541 02241213202D          

 26 28  0  0  0  0            999 V2000
    0.1583   -2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -2.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583   -0.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -1.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    0.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    1.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    1.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07295

> <SMILES>
OC(=O)C(=O)N(C1=CC=CC=C1C(O)=O)C1=CC=CC2=CC=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)

> <INCHI_KEY>
InChIKey=IGOULVZYQKJJKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01147475439868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
351.074287153

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H13NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-carboxy-N-(7-hydroxynaphthalen-1-yl)formamido]benzoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.0360691886666675

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
351.3096

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4839082762652476

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3586188937795205

> <JCHEM_PKA_STRONGEST_BASIC>
-5.501330066394304

> <JCHEM_POLAR_SURFACE_AREA>
115.14000000000001

> <JCHEM_REFRACTIVITY>
91.29670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-carboxy-N-(7-hydroxynaphthalen-1-yl)formamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07295

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID

$$$$


name: 973
definition_checksum: 89bc22d073e6aa76d86c94643a10212c
format: sdf
definition:
973
  Mrv0541 02241213202D          

 25 28  0  0  0  0            999 V2000
   -2.2344   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167    1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    0.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -0.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    3.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    4.0286    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    1.3944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07296

> <SMILES>
OC1=C(C(=O)O\C1=C/C1=CC=CC2=CC=CC=C12)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-

> <INCHI_KEY>
InChIKey=PLGHLEBIWUQEPR-PDGQHHTCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96613464208346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
348.055321989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H13ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
4.950722707333333

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MASS>
348.779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.761752485415396

> <JCHEM_PKA_STRONGEST_BASIC>
-6.402209462891741

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
99.378

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07296

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE

$$$$


name: 979
definition_checksum: 41c111edf0da586d927b8984d3905fa6
format: sdf
definition:
979
  Mrv0541 02241213202D          

 30 34  0  0  0  0            999 V2000
    1.5887    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    1.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -0.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -1.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -3.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -2.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1723   -0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
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  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 19  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07297

> <SMILES>
C(CN1CCNCC1)NC1=C2C(OC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)

> <INCHI_KEY>
InChIKey=PTILEOLOGGMFCS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.628344231293376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
399.205910447

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H25N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.340724580666666

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
399.4882

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.789247213298683

> <JCHEM_PKA_STRONGEST_BASIC>
9.250443182784997

> <JCHEM_POLAR_SURFACE_AREA>
66.22

> <JCHEM_REFRACTIVITY>
120.94770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-d]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07297

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE

$$$$


name: 982
definition_checksum: 9db7b2644d9e859bd19d9a384e64b44e
format: sdf
definition:
982
  Mrv0541 02241213202D          

 17 18  0  0  0  0            999 V2000
    1.5325    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -1.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0334    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    0.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0904    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -1.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    2.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  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 11  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07298

> <SMILES>
OC(=O)COC1=C(SC2=NC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)

> <INCHI_KEY>
InChIKey=JGZSWLHKOMFYHS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.759336109261348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
253.004493029

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
1.109394611

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
253.231

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.603066930302197

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3602756325768914

> <JCHEM_PKA_STRONGEST_BASIC>
0.887354265635695

> <JCHEM_POLAR_SURFACE_AREA>
96.72

> <JCHEM_REFRACTIVITY>
56.78190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07298

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID

$$$$


name: 995
definition_checksum: 50da0e9f3b6d2737b163f103e7b9c402
format: sdf
definition:
995
  Mrv0541 02241213202D          

 32 32  0  0  0  0            999 V2000
   -2.3244    1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    1.1276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1494    1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    2.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343    1.1746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    2.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343    2.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    1.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    0.4131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5631    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -0.3013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -1.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631   -1.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -0.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -1.7303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -3.1592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494   -2.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    1.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414    0.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  6  0  0  0
  2 31  1  6  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  1  0  0  0
 13 32  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07299

> <SMILES>
[H][C@@](CCCNC(N)N)(NC(=O)[C@@]([H])(NC(=O)CCC(C)C)C(C)C)C(=O)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1

> <INCHI_KEY>
InChIKey=ZXELQWLUDMEUHS-HOCLYGCPSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
48.11153818388628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
440.256959738

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H36N6O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-1-{[(2S)-5-[(diaminomethyl)amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-4-methylpentanamide

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
1.2333670896666655

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
440.603

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.67337870312528

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.078879834284455

> <JCHEM_PKA_STRONGEST_BASIC>
6.524506680356256

> <JCHEM_POLAR_SURFACE_AREA>
152.23

> <JCHEM_REFRACTIVITY>
116.73859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-{[(2S)-5-[(diaminomethyl)amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07299

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE

$$$$


name: 9BD
definition_checksum: f2d5bd038bc9623eae6a189bdd10401a
format: sdf
definition:
9BD
  Mrv0541 02241213202D          

 27 30  0  0  0  0            999 V2000
    4.8518    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    2.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268    0.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    0.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -0.7031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607   -1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -2.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -2.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -2.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    0.7258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    1.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07300

> <SMILES>
COCCOC1=C(OC)C=C2C(=C1)N=CC1=C(N)N=C(C=C21)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N5O3/c1-25-5-6-27-17-9-15-13(7-16(17)26-2)12-8-18(24-4-3-21-11-24)23-19(20)14(12)10-22-15/h3-4,7-11H,5-6H2,1-2H3,(H2,20,23)

> <INCHI_KEY>
InChIKey=QSSGYSRUMIOURP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.089489753620896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
365.148789499

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c]2,7-naphthyridin-4-amine

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
0.9843999999999995

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
365.3859

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.769397091113003

> <JCHEM_POLAR_SURFACE_AREA>
97.30999999999999

> <JCHEM_REFRACTIVITY>
111.51830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c]2,7-naphthyridin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07300

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine

$$$$


name: 9CA
definition_checksum: 3a99f741f4ea327f5eac270b5f23ab7f
format: sdf
definition:
9CA
  Mrv0541 02241213202D          

 13 15  0  0  0  0            999 V2000
    0.6674    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07301

> <SMILES>
N1C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H

> <INCHI_KEY>
InChIKey=UJOBWOGCFQCDNV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.81561921671168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
167.073499293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9H-carbazole

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.0908856893333327

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
167.2066

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.973866610582505

> <JCHEM_POLAR_SURFACE_AREA>
15.79

> <JCHEM_REFRACTIVITY>
53.4722

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07301

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9H-CARBAZOLE

$$$$


name: 9HO
definition_checksum: 09b3cac1c1fc02eeaa9a9d3c5914dc35
format: sdf
definition:
9HO
  Mrv0541 02241213202D          

 22 21  0  0  0  0            999 V2000
   -6.7013   -0.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9869   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9869    0.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -0.5390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4434   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711    0.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -1.1230    0.0000 H   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  1  0  0  0
 11 22  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07302

> <SMILES>
[H][C@](O)(CCCCCCCC(O)=O)\C=C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1

> <INCHI_KEY>
InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.81001760257372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
296.23514489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H32O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.191065727333333

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MASS>
296.4449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677864657474

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745528848431

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759708475080179

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9(S)-hode

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07302

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid

$$$$


name: 9IP
definition_checksum: da77b6744dc89119341c4f7238eaae9e
format: sdf
definition:
9IP
  Mrv0541 02241213202D          

 23 25  0  0  0  0            999 V2000
    4.1914    3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    2.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    0.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -2.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -4.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -4.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -2.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 23  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
 13 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07303

> <SMILES>
COC1=CN=CC(=C1)C1=CC(CNC2=CC=CN=C2N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)

> <INCHI_KEY>
InChIKey=PGAWZMRRCVSRIM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.790500213665844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
306.148061218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-N-{[3-(5-methoxypyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.990237879

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
306.3617

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.119792285402113

> <JCHEM_POLAR_SURFACE_AREA>
73.06

> <JCHEM_REFRACTIVITY>
93.16390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-N-{[3-(5-methoxypyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07303

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE

$$$$


name: A04
definition_checksum: fdc546bd24ac6270b4cdf7de50a27c65
format: sdf
definition:
A04
  Mrv0541 02241213202D          

 19 20  0  0  0  0            999 V2000
   -1.0987    2.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303    2.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    0.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   -1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -1.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -2.8679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -1.7787    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -2.4498    0.0000 F   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  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
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07304

> <SMILES>
OC(=O)C1=CC=C(O1)C1=C(OC(F)(F)F)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7F3O4/c13-12(14,15)19-9-4-2-1-3-7(9)8-5-6-10(18-8)11(16)17/h1-6H,(H,16,17)

> <INCHI_KEY>
InChIKey=PSLFQKRPFOCZHR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.186948780249196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
272.029643327

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7F3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.6894134399999996

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
272.1768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.129052348048469

> <JCHEM_PKA_STRONGEST_BASIC>
-4.667374095264178

> <JCHEM_POLAR_SURFACE_AREA>
59.67

> <JCHEM_REFRACTIVITY>
53.78910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07304

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID

$$$$


name: A05
definition_checksum: 837fd819ad70e704f8b5eafece2890b0
format: sdf
definition:
A05
  Mrv0541 02241213202D          

 18 19  0  0  0  0            999 V2000
   -1.3668    2.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    2.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    2.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151    1.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   -0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -2.1992    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5204   -2.1130    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3643   -2.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904   -0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -1.0368    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  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
  9 17  1  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
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07305

> <SMILES>
OC(=O)C1=CC=C(O1)C1=CC=C(C=C1Cl)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H6ClNO5/c12-8-5-6(13(16)17)1-2-7(8)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)

> <INCHI_KEY>
InChIKey=HDIHNBCCQWMVBW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.736369216399765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
266.993450014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H6ClNO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-chloro-4-nitrophenyl)furan-2-carboxylic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.802330719333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
267.622

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1307715999704695

> <JCHEM_PKA_STRONGEST_BASIC>
-4.786371598491326

> <JCHEM_POLAR_SURFACE_AREA>
96.25999999999999

> <JCHEM_REFRACTIVITY>
62.84830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-chloro-4-nitrophenyl)furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07305

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID

$$$$


name: A11
definition_checksum: 57ae6409ec8b276c05dcac5f5b519c4b
format: sdf
definition:
A11
  Mrv0541 02241213202D          

 19 20  0  0  0  0            999 V2000
    2.2993    1.3973    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138    0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -1.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -1.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    0.1598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    1.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020    0.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310    0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07306

> <SMILES>
CCOC(=O)N1CCC(CC1)NC1=NC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)

> <INCHI_KEY>
InChIKey=YQEYLCGMINXDBN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.74096676193621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
283.108754542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-[(4-chloropyridin-2-yl)amino]piperidine-1-carboxylate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
1.6566532779999992

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MASS>
283.754

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.453602116089343

> <JCHEM_POLAR_SURFACE_AREA>
54.46000000000001

> <JCHEM_REFRACTIVITY>
75.30769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-[(4-chloropyridin-2-yl)amino]piperidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07306

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE

$$$$


name: A17
definition_checksum: 514f0ae8966ffaad8b286ad513fc2016
format: sdf
definition:
A17
  Mrv0541 02241213202D          

 30 34  0  0  0  0            999 V2000
   -1.9969   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    0.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.5963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    0.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  4 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07307

> <SMILES>
CC1=CC=CC=C1C1=NN=CC2=C1C=CC(=C2)C1=C(C)C=CC(=C1)C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)

> <INCHI_KEY>
InChIKey=GQXMJOSCBRZMKE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.627110281294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
393.184112373

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H23N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
5.012304919000001

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MASS>
393.4803

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.398504707181196

> <JCHEM_PKA_STRONGEST_BASIC>
2.5384868977558863

> <JCHEM_POLAR_SURFACE_AREA>
54.88

> <JCHEM_REFRACTIVITY>
121.38369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07307

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide

$$$$


name: A18
definition_checksum: 04e67790845075fd3e661a9596b776b7
format: sdf
definition:
A18
  Mrv0541 02241213202D          

 16 17  0  0  0  0            999 V2000
   -0.7966    3.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    2.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    3.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    1.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -1.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -0.1080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  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
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07308

> <SMILES>
OC(=O)C1=CC=C(CC2=CC=CC=C2Cl)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClO3/c13-10-4-2-1-3-8(10)7-9-5-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)

> <INCHI_KEY>
InChIKey=YRUPEIZURHOLHV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.717101425840745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
236.024021861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.1510077349999994

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
236.651

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1496153463082006

> <JCHEM_PKA_STRONGEST_BASIC>
-4.370188793763755

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
60.27860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2-chlorophenyl)methyl]furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07308

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-CHLOROBENZYL)-2-FUROIC ACID

$$$$


name: A19
definition_checksum: be643fbb7bf70a3feec63405ce1c6db4
format: sdf
definition:
A19
  Mrv0541 02241213202D          

 21 22  0  0  0  0            999 V2000
    1.0487    3.4282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    0.1282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    0.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    0.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -2.3467    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803    0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    0.5408    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  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  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
 12 17  2  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
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07309

> <SMILES>
OC(=O)C1=C(NS(=O)(=O)C2=CC=C(Cl)C=C2)C=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)

> <INCHI_KEY>
InChIKey=JDVLYAYDIMUAAC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.30514171688465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
388.912418825

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9BrClNO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-2-[(4-chlorobenzene)sulfonamido]benzoic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.491291309666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
390.637

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.773728678918157

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.87373444632845

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
82.574

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-2-(4-chlorobenzenesulfonamido)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07309

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID

$$$$


name: A21
definition_checksum: cce64cfc8009654bf972e8f0e730f2da
format: sdf
definition:
A21
  Mrv0541 02241213202D          

 22 23  0  0  0  0            999 V2000
    0.5174    2.7349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    1.5698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    2.6738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    1.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2889    1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    1.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    0.2392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    1.0238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -0.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -0.3420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4320    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -1.8494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    0.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  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 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 22  1  1  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07310

> <SMILES>
[H][C@@](C)(NC1=NC(=O)[C@](C)(S1)C(F)(F)F)C1=C(F)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1

> <INCHI_KEY>
InChIKey=KNHNFKZUNFPPQE-MADCSZMMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.8039192294765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
320.060646526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12F4N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.5011384956666673

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
320.306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7753562124734183

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
71.44990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07310

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one

$$$$


name: A25
definition_checksum: 5b34d8d6b978b9be3f9b1de58e354dee
format: sdf
definition:
A25
  Mrv0541 02241213212D          

 24 26  0  0  0  0            999 V2000
    0.3404   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780   -0.4629    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -2.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -0.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8732   -0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921   -0.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643   -1.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -1.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -0.9594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211   -0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945   -3.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755   -3.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655   -2.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466   -3.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07311

> <SMILES>
ClC1=CC2=C(OCCCCCOC3=CN=CC(NC(=O)N2)=N3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22)

> <INCHI_KEY>
InChIKey=JRSWWYITYIOHOP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.78880518928649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
348.098918137

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17ClN4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5,7,9,18(22),19-hexaen-3-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.011293643666667

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
348.784

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.544800424963626

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.29165612440145

> <JCHEM_PKA_STRONGEST_BASIC>
-0.42133476566246963

> <JCHEM_POLAR_SURFACE_AREA>
85.37

> <JCHEM_REFRACTIVITY>
92.23919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5,7,9,18(22),19-hexaen-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07311

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE

$$$$


name: A37
definition_checksum: 30d936983141cdda94c6015f1bb3017e
format: sdf
definition:
A37
  Mrv0541 02241213212D          

 22 24  0  0  0  0            999 V2000
   -1.5738   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738   -0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    0.2568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -0.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    0.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    1.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    1.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363   -1.1722    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.1722    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07312

> <SMILES>
ClC1=CC=C2OC(NS(=O)(=O)C3=CC(Cl)=CC=C3Cl)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)

> <INCHI_KEY>
InChIKey=JCXZHFCBNFFHRC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.15116466379189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
375.924295911

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H7Cl3N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.303914724666666

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
377.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.576241422045005

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3895144042933487

> <JCHEM_POLAR_SURFACE_AREA>
72.2

> <JCHEM_REFRACTIVITY>
83.443

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07312

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE

$$$$


name: A41
definition_checksum: d30c6ef286ee904ca4850ae6a2a1bd38
format: sdf
definition:
A41
  Mrv0541 02241213212D          

 20 21  0  0  0  0            999 V2000
    1.1023    2.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    2.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    2.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.0456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    0.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    0.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   -2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07313

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)

> <INCHI_KEY>
InChIKey=HXQLTRSIZRSFTR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.25431233510561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
291.056528599

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzenesulfonamido-5-methylbenzoic acid

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.631915397333333

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
291.322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.91688368402552

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.028940513008349

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
75.1876

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-benzenesulfonamido-5-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07313

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID

$$$$


