# compounds

name: 1121
definition_checksum: d88c57c475898c3eb4c3ab6b81686af2
format: sdf
definition:
1121
  Mrv0541 02231215152D          

 13 13  0  0  0  0            999 V2000
    3.7934   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  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
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01121

> <SMILES>
NC(=O)NC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)

> <INCHI_KEY>
InChIKey=XPFRXWCVYUEORT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.49025272908014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
178.074227574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-phenylacetyl)urea

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.45911426366666663

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
178.1879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746751429186203

> <JCHEM_PKA_STRONGEST_BASIC>
-7.835506239830043

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
47.4304

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylacetylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01121

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenacemide

> <BRANDS>
Phenurone

$$$$


name: 1122
definition_checksum: 8384797b176544794c82c41f23d6ffdf
format: sdf
definition:
1122
  Mrv0541 02231215152D          

 36 37  0  0  0  0            999 V2000
    9.5094    3.9188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.6813    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6035    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310   -3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 29  2  0  0  0  0
  4 30  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8 18  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 27  2  0  0  0  0
 20 26  1  0  0  0  0
 20 28  2  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
M  CHG  2   5   1   6   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01122

> <SMILES>
CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2

> <INCHI_KEY>
InChIKey=OMHBPUNFVFNHJK-UHFFFAOYSA-P

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
59.983826034638525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
536.268482022

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C28H42Cl2N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2-chlorophenyl)methyl](2-{[(2-{[(2-chlorophenyl)methyl]diethylazaniumyl}ethyl)carbamoyl]formamido}ethyl)diethylazanium

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
-3.633401447610157

> <ALOGPS_LOGS>
-8.81

> <JCHEM_MASS>
537.565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.48119147469844

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.78387342350433

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6154372428069315

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
173.5709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ambenonium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01122

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ambenonium

> <SYNONYMS>
Ambenonum

> <BRANDS>
Mysuran; Mytelase

$$$$


name: 1123
definition_checksum: 08f37de3ba7ca1e6e11f2e8de3fe2a44
format: sdf
definition:
1123
  Mrv0541 02231215162D          

 16 18  0  0  0  0            999 V2000
    4.8066    0.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027    0.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    0.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206   -0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183    0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01123

> <SMILES>
NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2

> <INCHI_KEY>
InChIKey=WDVSHHCDHLJJJR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.173774102856868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
209.095297367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H11N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
acridine-3,6-diamine

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.848375645666667

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
209.2465

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.321880956254631

> <JCHEM_POLAR_SURFACE_AREA>
64.92999999999999

> <JCHEM_REFRACTIVITY>
65.45830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proflavine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01123

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Proflavine

> <SYNONYMS>
2,8-Diaminoacridine; 3,6-acridinediamine; 3,6-diaminoacridine; Diaminoacridine; Proflavin

$$$$


name: 1124
definition_checksum: 86e5e0cbc630952474d676c69f2259a4
format: sdf
definition:
1124
  Mrv0541 02231215162D          

 18 18  0  0  0  0            999 V2000
    2.4751   -0.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01124

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)

> <INCHI_KEY>
InChIKey=JLRGJRBPOGGCBT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.09953664240288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
270.103813142

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N2O3S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.295335827333333

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
270.348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.114800808981375

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.333945172256472

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
70.27

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butyl-1-(4-methylbenzenesulfonyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01124

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tolbutamide

> <SYNONYMS>
1-Butyl-3-tosylurea; N-Butyl-N'-(p-tolylsulfonyl)urea

> <BRANDS>
Artosin; Butamide; Diabetol; Dirastan; Glyconon; Orinase; Rastinon

$$$$


name: 1125
definition_checksum: c47a8418bd7aee5012298ef13c9276a9
format: sdf
definition:
1125
  Mrv0541 02231215162D          

 19 21  0  0  0  0            999 V2000
    4.1159    1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01125

> <SMILES>
COC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3

> <INCHI_KEY>
InChIKey=XRCFXMGQEVUZFC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.29842498591167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
252.07864425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methoxyphenyl)-2,3-dihydro-1H-indene-1,3-dione

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.7232339989999996

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
252.2647

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5048360267316205

> <JCHEM_PKA_STRONGEST_BASIC>
-4.823885851129069

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
71.69670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anisindione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01125

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Anisindione

> <SYNONYMS>
Anisin indandione

> <BRANDS>
Miradon; Unidone

$$$$


definition_checksum: be920c3f0786ee1c5638385d01df29c1
format: sdf
definition:
  Mrv0541 04191212172D          

 42 46  0  0  1  0            999 V2000
    5.5645   -5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645   -6.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766   -6.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766   -5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886   -5.6364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9851   -6.4614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6938   -6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4106   -6.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008   -5.2247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4142   -5.6473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4312   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507   -6.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9770   -7.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1229   -6.0698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6586   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062   -4.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1481   -4.4139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1310   -5.2449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9161   -5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184   -4.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9437   -4.1734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1437   -3.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812   -4.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9478   -3.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -2.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6646   -2.9387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3767   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3694   -4.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0806   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7984   -4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8004   -3.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0885   -2.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0897   -2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937   -6.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8047   -1.7086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3758   -1.7066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0867   -1.2921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7349   -4.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0755   -5.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3586   -5.8287    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7874   -5.8375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0768   -6.2421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  5  4  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 17  1  0  0  0  0
  5  6  1  0  0  0  0
 17 22  1  1  0  0  0
  9 15  1  0  0  0  0
  5 23  1  1  0  0  0
 10 18  1  0  0  0  0
 21 24  1  0  0  0  0
 17 11  1  0  0  0  0
 24 25  2  0  0  0  0
 11 15  1  0  0  0  0
 24 26  1  0  0  0  0
  1  2  1  0  0  0  0
 26 27  1  0  0  0  0
  1  4  2  0  0  0  0
 27 28  2  0  0  0  0
  2  3  1  0  0  0  0
 28 29  1  0  0  0  0
  5  9  1  0  0  0  0
 29 30  2  0  0  0  0
  2 12  2  0  0  0  0
 30 31  1  0  0  0  0
  6 13  1  6  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  6  7  1  0  0  0  0
 32 33  1  0  0  0  0
 18 14  1  6  0  0  0
  7  8  1  0  0  0  0
 10 16  1  1  0  0  0
 17 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 21 38  1  6  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01126

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])NC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)NC1=CC(=CC=C1C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1

> <INCHI_KEY>
InChIKey=JWJOTENAMICLJG-QWBYCMEYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.12870007399721

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
528.221147444

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H30F6N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,7R,10S,11S,14S,15S)-N-[2,5-bis(trifluoromethyl)phenyl]-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-ene-14-carboxamide

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
5.792817784000001

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MASS>
528.5297

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.400348116718117

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.561340514066647

> <JCHEM_PKA_STRONGEST_BASIC>
2.172701917237566

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
127.89620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dutasteride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01126

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dutasteride

$$$$


name: 1127
definition_checksum: 205c5497068fc88944a858fa097adf26
format: sdf
definition:
1127
  Mrv0541 02231215162D          

 24 26  0  0  1  0            999 V2000
    3.7934   -0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494    2.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 19  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01127

> <SMILES>
ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2

> <INCHI_KEY>
InChIKey=LEZWWPYKPKIXLL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.37246253608513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
380.024996233

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15Cl3N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.352323684

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
381.684

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901775012

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
98.26280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-econazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01127

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Econazole

> <SYNONYMS>
Econazole Nitrate

> <BRANDS>
Ecostatin; ECOZA; Gyno-Pevaryl; Ifenec; Palavale; Pevaryl; Spectazole

$$$$


name: 2375
definition_checksum: f9bf4f0a8796601d521cb5e59d9a0967
format: sdf
definition:
2375
  Mrv0541 02231215162D          

 29 30  0  0  1  0            999 V2000
    7.3659   -1.6900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.0400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.0225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    2.0225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -2.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784   -2.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -0.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 29  3  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01128

> <SMILES>
CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)

> <INCHI_KEY>
InChIKey=LKJPYSCBVHEWIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.684939604390834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
430.061040456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14F4N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorobenzene)sulfonyl]-2-hydroxy-2-methylpropanamide

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.70929555

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
430.373

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.849797583664763

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.947143367840106

> <JCHEM_PKA_STRONGEST_BASIC>
-4.044979783200156

> <JCHEM_POLAR_SURFACE_AREA>
107.25999999999999

> <JCHEM_REFRACTIVITY>
96.58950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzenesulfonyl)-2-hydroxy-2-methylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01128

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bicalutamide

$$$$


name: 1129
definition_checksum: acb4ff97a9d9dfa8ccaae984cf244a72
format: sdf
definition:
1129
  Mrv0541 02231215162D          

 25 27  0  0  1  0            999 V2000
    5.1662    1.2111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5288   -2.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.8751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.5472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1163   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3538   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  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 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  2  0  0  0  0
 18 21  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01129

> <SMILES>
COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)

> <INCHI_KEY>
InChIKey=YREYEVIYCVEVJK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.63690033611189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
359.130362243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methane}sulfinyl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.0907432303333326

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
359.443

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.329381007589777

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.346710821346507

> <JCHEM_PKA_STRONGEST_BASIC>
4.23997374588058

> <JCHEM_POLAR_SURFACE_AREA>
77.10000000000001

> <JCHEM_REFRACTIVITY>
98.0668

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01129

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rabeprazole

> <SYNONYMS>
Clofezone

> <BRANDS>
AcipHex; Pariet

> <SALTS>
Rabeprazole Sodium

$$$$


name: 1130
definition_checksum: 2a3ac5c13e062936ac9f8ec07c070cdb
format: sdf
definition:
1130
  Mrv0541 02231215162D          

 35 38  0  0  1  0            999 V2000
    6.6263    0.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374    1.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050   -0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    2.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843    2.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1519   -1.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006    0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7993    1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4888   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3094   -0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7932   -1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 30  1  0  0  0  0
  2 16  1  0  0  0  0
  3 23  2  0  0  0  0
  4 27  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  1  0  0  0  0
  5 32  1  0  0  0  0
  6 29  2  0  0  0  0
  7 30  2  0  0  0  0
  8 31  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01130

> <SMILES>
CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)COC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3

> <INCHI_KEY>
InChIKey=FNPXMHRZILFCKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.38809259214294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
488.241018128

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H36O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl propanoate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.8318756826666673

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MASS>
488.5699

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.838618856593936

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.820138649751847

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513633014644526

> <JCHEM_POLAR_SURFACE_AREA>
116.19999999999999

> <JCHEM_REFRACTIVITY>
127.79539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01130

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Prednicarbate

$$$$


name: 1131
definition_checksum: ccedc2261ea1d5b96e48e4d6273de9d2
format: sdf
definition:
1131
  Mrv0541 02231215162D          

 17 17  0  0  0  0            999 V2000
    2.3645   -3.0154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  2  3  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01131

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)

> <INCHI_KEY>
InChIKey=SSOLNOMRVKKSON-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.84067113141314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
253.109423244

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16ClN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-1-({amino[(4-chlorophenyl)amino]methylidene}amino)-N'-(propan-2-yl)methenimidamide

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.8874301803333333

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
253.731

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.76859708058674

> <JCHEM_PKA_STRONGEST_BASIC>
10.122047373021262

> <JCHEM_POLAR_SURFACE_AREA>
88.78999999999999

> <JCHEM_REFRACTIVITY>
71.0676

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proguanil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01131

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Proguanil

$$$$


name: 1132
definition_checksum: ceb8054e22d11aa5c68786007d37a412
format: sdf
definition:
1132
  Mrv0541 02231215162D          

 25 27  0  0  1  0            999 V2000
    6.6906    2.6473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    4.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631    3.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    3.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426    3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01132

> <SMILES>
CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)

> <INCHI_KEY>
InChIKey=HYAFETHFCAUJAY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.91018046697517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
356.119463206

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.328248699886255

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MASS>
356.439

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.06037916460504

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.657648829932739

> <JCHEM_PKA_STRONGEST_BASIC>
5.598025373449761

> <JCHEM_POLAR_SURFACE_AREA>
68.29

> <JCHEM_REFRACTIVITY>
97.39080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pioglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01132

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pioglitazone

> <SYNONYMS>
Pioglitazona; Pioglitazone; Pioglitazonum

> <BRANDS>
Actos; Actost; Glustin

> <SALTS>
Pioglitazone Hydrochloride

$$$$


name: 1133
definition_checksum: d7a2e9f84aed7b6b318427ffe9dae4e3
format: sdf
definition:
1133
  Mrv0541 02231215162D          

 17 17  0  0  0  0            999 V2000
    2.3644   -2.8091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4909    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01133

> <SMILES>
OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)

> <INCHI_KEY>
InChIKey=DKJJVAGXPKPDRL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.370106515201513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
317.928359441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9ClO6P2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(4-chlorophenyl)sulfanyl](phosphono)methyl}phosphonic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
1.322081915

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
318.608

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.7849774430028384

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0278607867781062

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
65.1071

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-chlorophenyl)sulfanyl](phosphono)methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01133

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tiludronate

> <SYNONYMS>
Acide tiludronique; Acido tiludronico; Acidum tiludronicum; Tiludronic acid

> <BRANDS>
Skelid

> <SALTS>
Tiludronate Disodium

$$$$


name: 1135
definition_checksum: 5d8caa3aad48d38185ca5b2b1e1418ab
format: sdf
definition:
1135
  Mrv0541 02231215162D          

 74 79  0  0  1  0            999 V2000
   15.1934    3.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   10.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    5.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    7.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6632    4.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    9.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6632    5.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    7.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8931    3.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301   10.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   12.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8931    1.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301   11.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3241    5.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    8.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0365    4.5677    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7867    8.8546    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.7509    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    9.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0365    5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2115    4.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116    8.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4654    4.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    8.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7509    5.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    7.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6240    3.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992    9.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7509    3.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   10.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4654    5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7991    5.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0241    8.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2029    4.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    9.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0365    2.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   10.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2029    5.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    7.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9741    5.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492    8.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9504    4.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    8.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9504    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    8.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0365    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   11.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220    3.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   10.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077    2.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156   10.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220    1.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   11.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156   11.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9030    2.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   10.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7365    5.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    7.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3241    6.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    6.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3793    4.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    8.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6600    6.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    6.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788    2.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6446   10.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0365    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   12.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8931    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301   12.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  1 59  1  0  0  0  0
  2 38  1  0  0  0  0
  2 60  1  0  0  0  0
  3 43  1  0  0  0  0
  3 61  1  0  0  0  0
  4 44  1  0  0  0  0
  4 62  1  0  0  0  0
  5 45  1  0  0  0  0
  5 65  1  0  0  0  0
  6 46  1  0  0  0  0
  6 66  1  0  0  0  0
  7 47  1  0  0  0  0
  7 67  1  0  0  0  0
  8 48  1  0  0  0  0
  8 68  1  0  0  0  0
  9 53  1  0  0  0  0
  9 69  1  0  0  0  0
 10 54  1  0  0  0  0
 10 70  1  0  0  0  0
 11 55  1  0  0  0  0
 11 71  1  0  0  0  0
 12 56  1  0  0  0  0
 12 72  1  0  0  0  0
 13 57  1  0  0  0  0
 13 73  1  0  0  0  0
 14 58  1  0  0  0  0
 14 74  1  0  0  0  0
 15 61  2  0  0  0  0
 16 62  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 30  1  0  0  0  0
 19 25  1  0  0  0  0
 19 31  1  0  0  0  0
 20 26  1  0  0  0  0
 20 32  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 33  2  0  0  0  0
 25 37  1  0  0  0  0
 26 34  2  0  0  0  0
 26 38  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 31 39  1  0  0  0  0
 32 40  1  0  0  0  0
 33 41  1  0  0  0  0
 34 42  1  0  0  0  0
 35 43  1  0  0  0  0
 36 44  1  0  0  0  0
 37 45  2  0  0  0  0
 38 46  2  0  0  0  0
 39 49  2  0  0  0  0
 39 51  1  0  0  0  0
 40 50  2  0  0  0  0
 40 52  1  0  0  0  0
 41 47  2  0  0  0  0
 42 48  2  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 49 55  1  0  0  0  0
 50 56  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  2  0  0  0  0
 53 57  1  0  0  0  0
 54 58  1  0  0  0  0
 55 57  2  0  0  0  0
 56 58  2  0  0  0  0
 61 63  1  0  0  0  0
 62 64  1  0  0  0  0
 63 64  1  0  0  0  0
M  CHG  2  17   1  18   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01135

> <SMILES>
COC1=CC(CC2C3=C(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCC4=C(C2CC2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C(OC)C(OC)=C4)C=C(OC)C(OC)=C3OC)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2

> <INCHI_KEY>
InChIKey=GBLRQXKSCRCLBZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
113.06346991732062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
1034.535134458

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C56H78N2O16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,8-trimethoxy-2-methyl-2-(3-{[4-oxo-4-(3-{6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propoxy)butanoyl]oxy}propyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
-2.491688721610156

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MASS>
1035.2223

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.00722596613584

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.405165974807876

> <JCHEM_PKA_STRONGEST_BASIC>
-4.127683187574672

> <JCHEM_POLAR_SURFACE_AREA>
163.36

> <JCHEM_REFRACTIVITY>
302.1498

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,8-trimethoxy-2-methyl-2-(3-{[4-oxo-4-(3-{6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl}propoxy)butanoyl]oxy}propyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01135

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Doxacurium chloride

$$$$


name: 1136
definition_checksum: 531550728e5411b71ea61697501a396f
format: sdf
definition:
1136
  Mrv0541 02231215162D          

 30 33  0  0  1  0            999 V2000
    4.4487    1.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    0.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364   -2.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -3.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    4.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -0.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936    1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    4.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547    2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    4.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -3.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173   -4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -4.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -5.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0444   -5.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097   -3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  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 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01136

> <SMILES>
COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3

> <INCHI_KEY>
InChIKey=OGHNVEJMJSYVRP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.03274967939157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
406.18925733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H26N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl]amine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.424854408

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MASS>
406.4742

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.002539856351024

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.03043132112937

> <JCHEM_PKA_STRONGEST_BASIC>
8.741556967442913

> <JCHEM_POLAR_SURFACE_AREA>
75.74

> <JCHEM_REFRACTIVITY>
115.63770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carvedilol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01136

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Carvedilol

> <SYNONYMS>
Carvedilolum

> <BRANDS>
COREGCR

$$$$


name: 1137
definition_checksum: e77d73b3c7c2fd3aa37d12a0d5f71050
format: sdf
definition:
1137
  Mrv0541 02231215162D          

 26 29  0  0  1  0            999 V2000
    5.2224    2.1733    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572   -0.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574    0.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3958   -2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0858   -1.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357   -1.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948   -1.5965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594   -1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3796   -1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  1  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 25  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01137

> <SMILES>
C[C@H]1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=GSDSWSVVBLHKDQ-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69213757881419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
361.143784348

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20FN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.6542797531974264

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
361.3675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.447057267648649

> <JCHEM_PKA_STRONGEST_BASIC>
6.201449203748399

> <JCHEM_POLAR_SURFACE_AREA>
73.32

> <JCHEM_REFRACTIVITY>
94.93590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levofloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01137

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Levofloxacin

> <SYNONYMS>
L-ofloxacin

> <BRANDS>
Cravit; Elequine; Floxel; Iquix; Leroxacin; Levaquin; Levokacin; Levox; Levoxacin; Mosardal; Nofaxin; Quixin; Reskuin; Tavanic

> <SALTS>
Levofloxacin hemihydrate

$$$$


name: 1138
definition_checksum: 0f817a5a79ab5fce9899a8cf34b2794f
format: sdf
definition:
1138
  Mrv0541 02231215162D          

 29 32  0  0  1  0            999 V2000
    2.4705    1.7861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148    0.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -1.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -1.0871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -1.5721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409   -2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    2.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256   -2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387   -1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    3.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01138

> <SMILES>
O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2

> <INCHI_KEY>
InChIKey=MBGGBVCUIVRRBF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.15075304404465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
404.119463206

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H20N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.1874085596666673

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
404.482

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.363817426055114

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4136141519969105

> <JCHEM_PKA_STRONGEST_BASIC>
-6.722072173688344

> <JCHEM_POLAR_SURFACE_AREA>
57.690000000000005

> <JCHEM_REFRACTIVITY>
113.61550000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfinpyrazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01138

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfinpyrazone

> <SYNONYMS>
Sulfoxyphenylpyrazolidine

> <BRANDS>
Anturane

$$$$


name: 1139
definition_checksum: ca4fd0bfe24d3505bb594f59c7f7b5db
format: sdf
definition:
1139
  Mrv0541 02231215162D          

 29 31  0  0  1  0            999 V2000
    5.2224   -0.5485    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5277   -0.8848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3509    1.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    0.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3509   -0.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742   -2.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7687   -0.1395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7687    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304   -1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099   -1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   -1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8947   -2.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4894   -1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768   -2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -0.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 13 10  1  1  0  0  0
 10 20  1  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  6  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01139

> <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSC1=CC=NC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1

> <INCHI_KEY>
InChIKey=UQLLWWBDSUHNEB-CZUORRHYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.62522925583617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
423.055876671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17N3O6S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-2.001103457744709

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
423.463

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.539261443316581

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.540687046711874

> <JCHEM_PKA_STRONGEST_BASIC>
4.999447525217403

> <JCHEM_POLAR_SURFACE_AREA>
125.9

> <JCHEM_REFRACTIVITY>
102.4307

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephapirin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01139

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefapirin

> <SYNONYMS>
Cefapirina; Cefapirine; Cefapirinum; Cephapirin; Cephapirine

> <BRANDS>
Cefadyl

> <SALTS>
Cefapirin Sodium

$$$$


definition_checksum: 293f72f5e30c2dec6d31004a6b89b01d
format: sdf
definition:
  Mrv0541 04191212172D          

 26 28  0  0  1  0            999 V2000
   17.8239   -8.7812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8239   -9.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5384  -10.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2529   -9.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2529   -8.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5384   -8.3687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9989   -8.7812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9989   -9.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2844   -8.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698   -8.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698   -9.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2844  -10.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8553   -8.3687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9784  -10.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5384  -10.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8140  -11.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2429  -11.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1293   -8.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4158   -8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7021   -8.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7021   -9.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4158  -10.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1293   -9.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8553   -7.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8239   -7.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9953  -10.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  1  0  0  0
  1 25  1  6  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01140

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1

> <INCHI_KEY>
InChIKey=BOEGTKLJZSQCCD-UEKVPHQBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.86177537632552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
363.088891359

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17N3O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-2.4485235229519144

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
363.388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.47951977832049

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.445403259534226

> <JCHEM_PKA_STRONGEST_BASIC>
7.429743431066661

> <JCHEM_POLAR_SURFACE_AREA>
132.96

> <JCHEM_REFRACTIVITY>
90.95450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefadroxil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01140

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Cefadroxil

> <SYNONYMS>
CDX; Cefadroxil monohydrate

> <BRANDS>
Baxan; Bidocef; Cefamox; Duracef; Duricef; Oracefal

$$$$


definition_checksum: bdc8c8819a77bc5113b7c999de5f170e
format: sdf
definition:
  Mrv0541 02231215162D          

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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01141

> <SMILES>
CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC(OS(O)(=O)=O)=C(O)C=C1)[C@H](O)CC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1

> <INCHI_KEY>
InChIKey=PIEUQSKUWLMALL-YABMTYFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
128.21954434215644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_EXACT_MASS>
1269.438350313

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C56H71N9O23S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[(4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzene)amido]-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-6.338448322891082

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
1270.274

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.049824673608214

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.188257305264612

> <JCHEM_PKA_STRONGEST_BASIC>
-3.558083874308431

> <JCHEM_POLAR_SURFACE_AREA>
510.1400000000001

> <JCHEM_REFRACTIVITY>
303.07099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-(4-{5-[4-(pentyloxy)phenyl]-1,2-oxazol-3-yl}benzamido)-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01141

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Micafungin

$$$$


definition_checksum: 2dc954fee14cef306c27aeeae57ee45f
format: sdf
definition:
  Mrv0541 04191212172D          

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  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  2  0  0  0  0
 21 22  1  4  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01142

> <SMILES>
[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-

> <INCHI_KEY>
InChIKey=ODQWQRRAPPTVAG-BOPFTXTBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.471370833777634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
279.162314299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(3-{9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}propyl)amine

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.8399740746666673

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
279.3761

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738298749509

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
98.24480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl(3-{9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}propyl)amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01142

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Doxepin

> <BRANDS>
Adapin; Aponal; Curatin; Doxepine; Prudoxin; Quitaxon; Silenor ; Sinequan; Zonalon

> <SALTS>
Doxepin Hydrochloride 

$$$$


name: 1143
definition_checksum: 2c5eda8689e9a66eff5ad40da0311cf3
format: sdf
definition:
1143
  Mrv0541 02231215162D          

 12 11  0  0  0  0            999 V2000
    3.5220    0.1910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2215    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01143

> <SMILES>
NCCCNCCSP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)

> <INCHI_KEY>
InChIKey=JKOQGQFVAUAYPM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.01358381152904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
214.054099558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H15N2O3PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({2-[(3-aminopropyl)amino]ethyl}sulfanyl)phosphonic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-3.7403424891548496

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MASS>
214.223

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.834415344109136

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0575242298193137

> <JCHEM_PKA_STRONGEST_BASIC>
11.006041749662637

> <JCHEM_POLAR_SURFACE_AREA>
95.58

> <JCHEM_REFRACTIVITY>
51.28310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(3-aminopropyl)amino]ethyl}sulfanylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01143

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Amifostine

> <SYNONYMS>
WR-1065

> <BRANDS>
Ethyol

$$$$


name: 1144
definition_checksum: fe2557c8d2e76efec06af03873f2c431
format: sdf
definition:
1144
  Mrv0541 02231215162D          

 16 16  0  0  0  0            999 V2000
    1.6500    0.3341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3159    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.3159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -2.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01144

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)

> <INCHI_KEY>
InChIKey=GJQPMPFPNINLKP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.039274514772956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
303.914603484

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6Cl2N2O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dichlorobenzene-1,3-disulfonamide

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.3933967080000001

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MASS>
305.159

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.890245583828902

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.942036378201068

> <JCHEM_POLAR_SURFACE_AREA>
120.32

> <JCHEM_REFRACTIVITY>
59.98340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichlorphenamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01144

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diclofenamide

> <SYNONYMS>
1,3-disulfamoyl-4,5-dichlorobenzene; 4,5-dichloro-1,3-disulfamoylbenzene; 4,5-dichloro-m-benzenedisulfonamide; Dichlofenamide; Dichlorophenamide; Dichlorphenamide; Diclofenamida; Diclofenamidum

> <BRANDS>
Daranide; Oratrol

$$$$


name: 1145
definition_checksum: 776c0b23b0fe44ea010dbf1edf1f1847
format: sdf
definition:
1145
  Mrv0541 02231215172D          

 25 26  0  0  1  0            999 V2000
    3.0790    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2 24  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  3 25  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  2  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01145

> <SMILES>
OS(=O)CNC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NCS(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)

> <INCHI_KEY>
InChIKey=NEDPPCHNEOMTJV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.809354275958384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
404.017048324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N2O6S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[4-({4-[(sulfinomethyl)amino]benzene}sulfonyl)phenyl]amino}methanesulfinic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
-1.032958323181652

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
404.482

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.8530723605179844

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4567201549425102

> <JCHEM_PKA_STRONGEST_BASIC>
-0.05637101406165712

> <JCHEM_POLAR_SURFACE_AREA>
132.8

> <JCHEM_REFRACTIVITY>
96.95240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-{4-[(sulfinomethyl)amino]benzenesulfonyl}phenyl)amino]methanesulfinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01145

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfoxone

> <SALTS>
Sulfoxone Sodium

$$$$


name: 1146
definition_checksum: ca254a50f68736e16db479057f9b81b1
format: sdf
definition:
1146
  Mrv0541 02231215172D          

 21 23  0  0  0  0            999 V2000
    2.3645    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01146

> <SMILES>
CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3

> <INCHI_KEY>
InChIKey=OWQUZNMMYNAXSL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.97094669321054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
281.177964363

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diphenylmethoxy)-1-methylpiperidine

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.6600688666666668

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
281.392

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.871064002267847

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
87.35900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylpyraline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01146

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diphenylpyraline

> <SYNONYMS>
Diphenylpyralamine

> <BRANDS>
Allergen; Arbid; Belfene; Diafen; Hispril; Histyn; Lergobine; Lyssipoll; Mepiben; Neargal

> <SALTS>
Diphenylpyraline Hydrochloride

$$$$


name: 1147
definition_checksum: c7fedd53c89a5be7da9e14977669d5ab
format: sdf
definition:
1147
  Mrv0541 02231215172D          

 30 33  0  0  1  0            999 V2000
    3.0617    3.1935    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4193    0.0256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222   -2.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -2.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -0.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    1.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -1.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207    0.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    1.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -0.2294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9042   -0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -1.3093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8029   -0.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8029   -1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5717   -0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5717   -1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   -2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    1.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    2.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    3.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
 14  9  1  1  0  0  0
  9 19  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01147

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=CC=CC=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1

> <INCHI_KEY>
InChIKey=LQOLIRLGBULYKD-JKIFEVAISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.637534371820784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
435.065569098

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18ClN3O5S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.301739658333334

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
435.881

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.646550253027858

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7497843753671107

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4133461786577338

> <JCHEM_POLAR_SURFACE_AREA>
112.74

> <JCHEM_REFRACTIVITY>
106.6371

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxacillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01147

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cloxacillin

> <BRANDS>
Aclox; Apo-Cloxi; Auropen Inj.; Cloxacil; Cloxam; Orbenin; Vaclox; Vamcloxil

> <SALTS>
Cloxacillin Sodium

$$$$


name: 1148
definition_checksum: c50ee7013ba085c0c03ece30b6169aea
format: sdf
definition:
1148
  Mrv0541 02231215172D          

 29 32  0  0  0  0            999 V2000
    6.6601   -0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507   -2.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603   -2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509   -3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316   -3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    2.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01148

> <SMILES>
CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3

> <INCHI_KEY>
InChIKey=SPIUTQOUKAMGCX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.39392952494276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.178358293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H25NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
4.235423206

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
391.4596

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.292818620392614

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
113.51470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flavoxate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01148

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Flavoxate

> <BRANDS>
Bladuril; Flavosert; Progut; Sawadaron; Uridron; Uripax; Urispas; Uroxal

> <SALTS>
Flavoxate Hydrochloride

$$$$


name: 1149
definition_checksum: c81a7611165756657c19f78c5e4fb04c
format: sdf
definition:
1149
  Mrv0541 02231215172D          

 33 36  0  0  0  0            999 V2000
    1.6500   -5.0560    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    2.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    4.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    2.5362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    1.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    2.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368    3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572    3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -5.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9698    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133    4.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0489    4.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983    3.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8694    5.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0188    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3543    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  2  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01149

> <SMILES>
CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3

> <INCHI_KEY>
InChIKey=VRBKIVRKKCLPHA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.848439212139965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
469.224453

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32ClN5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.652967894333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
470.007

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.088044376629501

> <JCHEM_POLAR_SURFACE_AREA>
51.620000000000005

> <JCHEM_REFRACTIVITY>
132.376

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nefazodone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01149

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Nefazodone

> <SYNONYMS>
Nefazodona; Nefazodonum

> <BRANDS>
Dutonin; Serzone

> <SALTS>
Nefazodone Hydrochloride

$$$$


definition_checksum: 22bfdd16af57e92e0a92dfed57811e5f
format: sdf
definition:
  Mrv0541 03191310472D          

 29 31  0  0  1  0            999 V2000
    6.3222   -7.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222   -6.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0367   -7.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972   -6.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0367   -6.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367   -8.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -7.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -6.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4656   -7.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   -8.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222   -8.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1801   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -6.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0682   -7.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -5.2855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826   -5.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -5.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -6.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -7.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -7.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8946   -7.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  2 21  1  6  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  6  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 11  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 17 19  1  1  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 16 29  1  4  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01150

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13-,17-/m1/s1

> <INCHI_KEY>
InChIKey=WDLWHQDACQUCJR-ZAMMOSSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.34702707999143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
389.104541423

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19N3O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
-1.921689336014764

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
389.426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.479927600304658

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.529320722733119

> <JCHEM_PKA_STRONGEST_BASIC>
7.429767892340149

> <JCHEM_POLAR_SURFACE_AREA>
132.96

> <JCHEM_REFRACTIVITY>
101.27310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefprozilo

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01150

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefprozil

> <SYNONYMS>
Cefprozil anhydrous; Cefprozilo; Cefprozilum

> <BRANDS>
Brisoral; Cronocef; Serozil

> <SALTS>
Cefprozil monohydrate

$$$$


name: 1151
definition_checksum: 9f9e2157c894dc83a99143ab6e36b921
format: sdf
definition:
1151
  Mrv0541 02231215172D          

 20 22  0  0  0  0            999 V2000
    3.8680    0.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -1.6597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01151

> <SMILES>
CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3

> <INCHI_KEY>
InChIKey=HCYAFALTSJYZDH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.74414237765183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
266.178298714

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)(methyl)amine

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.895520857

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
266.3807

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.018711766113656

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
85.31090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desipramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01151

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Desipramine

> <SYNONYMS>
5-(γ-methylaminopropyl)iminodibenzyl; Déméthylimipramine; Desipramin; Desmethylimipramine; DMI; Monodemethylimipramine; N-(3-methylaminopropyl)iminobibenzyl; Norimipramine

> <BRANDS>
Norpramin; Pertofran; Pertofrane

> <SALTS>
Desipramine Hydrochloride 

$$$$


name: 1153
definition_checksum: 90f9cce1b546da02cee6e0502cd6e604
format: sdf
definition:
1153
  Mrv0541 02231215172D          

 27 30  0  0  1  0            999 V2000
    6.2815   -0.5684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3928    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4087    1.3402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.4067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    2.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    3.1366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    2.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451    0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  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 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 18 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01153

> <SMILES>
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2

> <INCHI_KEY>
InChIKey=JLGKQTAYUIMGRK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.931925497274996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
435.997066923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15Cl3N2OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
6.228348480333333

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
437.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901573991

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
111.60290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sertaconazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01153

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sertaconazole

> <SYNONYMS>
Sertaconazol; Sertaconazolum

$$$$


name: 1154
definition_checksum: 3348e4b9408ba9c6bdc3550772847835
format: sdf
definition:
1154
  Mrv0541 02231215172D          

 17 17  0  0  1  0            999 V2000
    3.3001   -2.6665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01154

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)

> <INCHI_KEY>
InChIKey=XLOMZPUITCYLMJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.75344758461245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
254.10889852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.923701509666666

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
254.349

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.718430758085919

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.197177099994084

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9999935717190516

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
70.6389

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiamylal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01154

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Thiamylal

$$$$


definition_checksum: afd5e2789cc712277429e82725955f1f
format: sdf
definition:
  Mrv0541 04191212172D          

 28 31  0  0  0  0            999 V2000
   13.4653   -4.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4653   -3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8966   -3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1767   -4.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7413   -4.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2767   -4.8019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1767   -3.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381   -4.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8966   -4.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9453   -4.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7413   -3.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1767   -5.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1949   -5.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6205   -3.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381   -3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6068   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0188   -5.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7732   -6.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5886   -6.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671   -4.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1767   -2.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6205   -2.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3141   -3.1376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3237   -3.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039   -6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284   -6.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9536   -3.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  9  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  8  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10 16  1  0  0  0  0
 11  2  1  0  0  0  0
 12  4  1  0  0  0  0
 13 17  1  0  0  0  0
 14  3  1  0  0  0  0
 15  8  1  0  0  0  0
 16  6  1  0  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  2  0  0  0  0
 21  7  2  0  0  0  0
 22 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 25 13  1  0  0  0  0
 26 25  1  0  0  0  0
  7  3  1  0  0  0  0
 11 15  2  0  0  0  0
 19 18  1  0  0  0  0
 13 10  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01155

> <SMILES>
CO\N=C1/CN(CC1CN)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+

> <INCHI_KEY>
InChIKey=ZRCVYEYHRGVLOC-HYARGMPZSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.295747882714736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
389.149932358

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20FN5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(4Z)-3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.9184243869137297

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MASS>
389.3809

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.5331782535872795

> <JCHEM_PKA_STRONGEST_BASIC>
9.534415369849178

> <JCHEM_POLAR_SURFACE_AREA>
121.35000000000001

> <JCHEM_REFRACTIVITY>
99.74079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gemifloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01155

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gemifloxacin

$$$$


name: 1156
definition_checksum: e0e1959e8c0cc39969cf89d73c8578be
format: sdf
definition:
1156
  Mrv0541 02231215172D          

 16 16  0  0  1  0            999 V2000
    1.6500   -2.4198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01156

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3

> <INCHI_KEY>
InChIKey=SNPPWIUOZRMYNY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.925829770522174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
239.10769191

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18ClNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.2661124519999998

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
239.741

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.28641838207084

> <JCHEM_PKA_STRONGEST_BASIC>
8.215779524538618

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
67.69940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bupropion

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01156

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bupropion

> <BRANDS>
Aplenzin; Budeprion; BUPROBAN; Elontril; Forfivo; Prexaton; Voxra; Wellbutrin; Wellbutrin SR; Wellbutrin XL; Zyban

> <SALTS>
Bupropion Hydrochloride

$$$$


name: 1157
definition_checksum: 0fdd9cae1c19c6bc269562c0cc673790
format: sdf
definition:
1157
  Mrv0541 02231215172D          

 27 29  0  0  0  0            999 V2000
    8.5698   -1.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0083    0.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019   -1.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    0.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.8195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.8195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343    0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    0.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922    0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2890   -0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537   -2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0115    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180   -0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  2  0  0  0  0
  6 18  2  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01157

> <SMILES>
COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)

> <INCHI_KEY>
InChIKey=NOYPYLRCIDNJJB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.23957114843252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
369.180089627

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazoline-2,4-diamine

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.2781130193333325

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
369.4176

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.038573321274995

> <JCHEM_PKA_STRONGEST_BASIC>
7.539544844201364

> <JCHEM_POLAR_SURFACE_AREA>
117.53999999999999

> <JCHEM_REFRACTIVITY>
107.69800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimetrexate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01157

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Trimetrexate

> <SYNONYMS>
Trimetrexato; Trimetrexatum

$$$$


name: 1158
definition_checksum: 5b35232c3f9c91bca95a6650300203d4
format: sdf
definition:
1158
  Mrv0541 02231215172D          

 13 13  0  0  0  0            999 V2000
    1.6500   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01158

> <SMILES>
CC[N+](C)(C)CC1=CC=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1

> <INCHI_KEY>
InChIKey=AAQOQKQBGPPFNS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.240558368171648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
242.054437196

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C11H17BrN

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2-bromophenyl)methyl](ethyl)dimethylazanium

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.122133453471745

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MASS>
243.163

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.58236914184091

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
72.88570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bretylium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01158

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bretylium

> <BRANDS>
Anxyrex; Bretylol; Bromidem; Creosedin; Darenthin; Lexotan; Xionil

> <SALTS>
Bretylium tosylate

$$$$


definition_checksum: a09703c4db98e040cb3b79fa85beef93
format: sdf
definition:
  Mrv0541 02231215172D          

  7  6  0  0  1  0            999 V2000
    3.7935   -0.2615    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.4529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01159

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

> <INCHI_IDENTIFIER>
InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H

> <INCHI_KEY>
InChIKey=BCQZXOMGPXTTIC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.783667227362901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
195.890225001

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2HBrClF3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2-chloro-1,1,1-trifluoroethane

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.1193551299999998

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
197.382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
24.633099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halothane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01159

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Halothane

> <SYNONYMS>
2-Bromo-2-Chloro-1,1,1-Trifluoroethane; Bromochlorotrifluoroethane; Ftorotan; Halotano; Halothanum

> <BRANDS>
Fluothane; Halotan; Narcotan

$$$$


name: 1160
definition_checksum: 931ff91b89eb34092027c8c778af202a
format: sdf
definition:
1160
  Mrv0541 02231215172D          

 33 32  0  0  1  0            999 V2000
    4.5227    0.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    2.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202    4.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    4.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449    3.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889   11.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   12.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    9.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322   11.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    1.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4202    2.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0077    1.1347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0876    1.9194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8327    1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202    3.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550    1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347    3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347    4.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5703    1.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8491    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8491    5.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5637    6.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5637    6.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    3.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    7.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   11.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033   10.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   12.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303   10.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 13  2  1  6  0  0  0
 19  3  1  1  0  0  0
  4 29  1  0  0  0  0
  5 29  2  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  6  0  0  0
 11 13  1  0  0  0  0
 11 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01160

> <SMILES>
OCC(N)(CO)CO.CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;5-4(1-6,2-7)3-8/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-8H,1-3,5H2/b7-4-,13-12+;/t15-,16+,17+,18-,19+;/m0./s1

> <INCHI_KEY>
InChIKey=IYGXEHDCSOYNKY-RZHHZEQLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.557959533992175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
475.314517421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H45NO8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid; 2-amino-2-(hydroxymethyl)propane-1,3-diol

> <JCHEM_LOGP>
2.6110544173333317

> <JCHEM_MASS>
475.616

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513964334215405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294048784039

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263153076120291

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
100.47070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
THAM; dinoprost

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01160

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dinoprost Tromethamine

> <SYNONYMS>
Dinoprost trometamol; PGF2-alpha THAM; PGF2alpha THAM; Prostaglandin F2-alpha THAM; Prostaglandin F2a tromethamine; Prostaglandin F2alpha tham; Prostin F2 Alpha

> <BRANDS>
Dinolytic; Enzaprost F; Prosmon; Prostin F2 Alpha

$$$$


name: 1161
definition_checksum: 1ca5d4225e25211fa52a80a901c0ce34
format: sdf
definition:
1161
  Mrv0541 02231215172D          

 18 18  0  0  0  0            999 V2000
    1.6500   -0.9034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  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>
DB01161

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3

> <INCHI_KEY>
InChIKey=VDANGULDQQJODZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.73575721920887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
270.113505569

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 4-amino-2-chlorobenzoate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.4841019340000003

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
270.755

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.96155163061007

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
75.10480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloroprocaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01161

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chloroprocaine

> <SYNONYMS>
Chloroprocain; Chlorprocaine

> <BRANDS>
Nesacaine; Nesacaine-CE; Piocaine

> <SALTS>
Chloroprocaine hydrochloride

$$$$


name: 1162
definition_checksum: 2a8d32d73c8a70ca07c7cf1717a99c45
format: sdf
definition:
1162
  Mrv0541 02231215172D          

 28 31  0  0  1  0            999 V2000
    2.8695    0.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551    0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551   -1.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.1592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6947    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6947   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01162

> <SMILES>
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)

> <INCHI_KEY>
InChIKey=VCKUSRYTPJJLNI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.26383377107108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
387.190654313

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25N5O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-2-{4-[(oxolan-2-yl)carbonyl]piperazin-1-yl}quinazolin-4-amine

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.1797275923333332

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MASS>
387.4329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.92919710941319

> <JCHEM_PKA_STRONGEST_BASIC>
7.242946653576092

> <JCHEM_POLAR_SURFACE_AREA>
103.04

> <JCHEM_REFRACTIVITY>
105.1764

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terazosin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01162

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Terazosin

> <SYNONYMS>
Terazosina; Terazosine; Terazosinum

> <BRANDS>
Blavin; Flumarc; Fosfomic; Heitrin; Hytrin; Hytrinex; Itrin; Urodie; Vicard; Zayasel

> <SALTS>
Terazosin Hydrochloride

$$$$


name: 1165
definition_checksum: f7c87738b5678c3a11a86efb13f44b89
format: sdf
definition:
1165
  Mrv0541 02231215172D          

 26 29  0  0  1  0            999 V2000
    5.2224    2.1733    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572   -0.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574    0.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3958   -2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0858   -1.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357   -1.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948   -1.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594   -1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3796   -1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 25  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01165

> <SMILES>
CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)

> <INCHI_KEY>
InChIKey=GSDSWSVVBLHKDQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69213757881419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
361.143784348

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20FN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.6542797531974264

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
361.3675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.447057267648649

> <JCHEM_PKA_STRONGEST_BASIC>
6.201449203748399

> <JCHEM_POLAR_SURFACE_AREA>
73.32

> <JCHEM_REFRACTIVITY>
94.93590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ofloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01165

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ofloxacin

> <SYNONYMS>
OFLX

> <BRANDS>
Floxin; Floxstat; Ocuflox; Zanocin

$$$$


name: 1166
definition_checksum: 866729e42a941209af8ce33570b6cb6b
format: sdf
definition:
1166
  Mrv0541 02231215172D          

 27 30  0  0  0  0            999 V2000
    5.9913   -0.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3176   -0.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8720   -0.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6546   -1.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4622   -1.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8708    1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697    0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0392    2.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4380    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228    2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5652   -0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202   -0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01166

> <SMILES>
O=C1CCC2=C(N1)C=CC(OCCCCC1=NN=NN1C1CCCCC1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)

> <INCHI_KEY>
InChIKey=RRGUKTPIGVIEKM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.145193045735425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
369.216475133

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)butoxy]-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.3055661830000007

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
369.4607

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.416320514141503

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5136977923869409

> <JCHEM_POLAR_SURFACE_AREA>
81.93

> <JCHEM_REFRACTIVITY>
117.13489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cilostazol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01166

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cilostazol

> <SYNONYMS>
Cilostazolum

$$$$


name: 1167
definition_checksum: f6dee3391a8554945dba7eb41029352b
format: sdf
definition:
1167
  Mrv0541 02231215172D          

 49 55  0  0  1  0            999 V2000
    2.8383   -1.7653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -4.2403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -0.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -0.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034    0.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8172    2.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420    1.9261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0113    2.4359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -0.6432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1498    3.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.1773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4847    3.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2298    4.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -0.9403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3473   -0.1557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6798    0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6135    2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551    1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3981    2.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8397    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    1.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7959    2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -2.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -2.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0443    2.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4090    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9674    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7011    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3651    3.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1936    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7521    3.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2694    3.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -3.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8172    2.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8824    3.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4047    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4409    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6671    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 43  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6 44  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 41  1  0  0  0  0
 10 36  1  0  0  0  0
 10 44  1  0  0  0  0
 10 47  1  0  0  0  0
 11 46  2  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 44  1  0  0  0  0
 13 41  2  0  0  0  0
 13 46  1  0  0  0  0
 14 47  2  0  0  0  0
 15 22  1  6  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  6  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  2  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 39 43  2  0  0  0  0
 40 43  1  0  0  0  0
 42 45  1  0  0  0  0
 42 48  1  0  0  0  0
 45 49  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01167

> <SMILES>
CCC(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1

> <INCHI_KEY>
InChIKey=VHVPQPYKVGDNFY-ZPGVKDDISA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
74.69824682545351

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
704.239307158

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H38Cl2N8O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
7.311371119666667

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
705.633

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.9185762016978543

> <JCHEM_POLAR_SURFACE_AREA>
100.79

> <JCHEM_REFRACTIVITY>
200.3999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
itraconazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01167

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Itraconazole

> <SYNONYMS>
Itraconazol; Itraconazolum

> <BRANDS>
Itrizole; Onmel; Oriconazole; Sporal; Sporanox

$$$$


name: 1168
definition_checksum: 42512a9c87754ca95e3073ab5828c038
format: sdf
definition:
1168
  Mrv0541 02231215172D          

 16 16  0  0  0  0            999 V2000
    2.3645    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01168

> <SMILES>
CNNCC1=CC=C(C=C1)C(=O)NC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)

> <INCHI_KEY>
InChIKey=CPTBDICYNRMXFX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.876377098580605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
221.152812245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-methylhydrazin-1-yl)methyl]-N-(propan-2-yl)benzamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9857342426666669

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
221.2988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.032635956351093

> <JCHEM_PKA_STRONGEST_BASIC>
5.59929223107174

> <JCHEM_POLAR_SURFACE_AREA>
53.160000000000004

> <JCHEM_REFRACTIVITY>
86.97830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procarbazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01168

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Procarbazine

> <SYNONYMS>
Procarbazin; Procarbazina; Procarbazinum

> <BRANDS>
Indicarb; Matulane; Natulan

> <SALTS>
Procarbazine hydrochloride

$$$$


definition_checksum: 200738829eba9dd15179d0310cddad76
format: sdf
definition:
  Mrv0541 02231215172D          

  5  6  0  0  0  0            999 V2000
    1.7385    0.1019    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -0.3053    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    0.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -0.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -0.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01169

> <SMILES>
O1[As]2O[As]1O2

> <INCHI_IDENTIFIER>
InChI=1S/As2O3/c3-1-4-2(3)5-1

> <INCHI_KEY>
InChIKey=GOLCXWYRSKYTSP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.139225388691452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
197.8279367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
As2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bicyclo[1.1.1]diarsoxane

> <JCHEM_LOGP>
2.3136

> <JCHEM_MASS>
197.8414

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.232891975854429

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
4.0506

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
arsenic trioxide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01169

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Arsenic trioxide

> <SYNONYMS>
Acide Arsenieux; Anhydride Arsenieux; Arsenic Blanc; Arsenigen Saure; Oxyde Arsenieux

$$$$


name: 1170
definition_checksum: b0f8e79e4b547c95254e4a9ad1db92e2
format: sdf
definition:
1170
  Mrv0541 02231215182D          

 14 14  0  0  0  0            999 V2000
    3.1524    1.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816   -1.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -2.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -1.7209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    2.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    2.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01170

> <SMILES>
NC(N)=NCCN1CCCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)

> <INCHI_KEY>
InChIKey=ACGDKVXYNVEAGU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.67321863423411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
198.184446724

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H22N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(azocan-1-yl)ethyl]guanidine

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.7449850346666667

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
198.3085

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.769574089203532

> <JCHEM_POLAR_SURFACE_AREA>
67.64

> <JCHEM_REFRACTIVITY>
59.7037

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanethidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01170

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Guanethidine

> <SYNONYMS>
(2-(Octahydro-1-azocinyl)ethyl)guanidine; 2-(1-N,N-Heptamethyleneimino)ethylguanidine; 2-(1'-Azacyclooctyl)ethylguanidine; N-(2-Perhydroazocin-1-ylethyl)guanidine

> <BRANDS>
Ismedine; Ismelin

> <SALTS>
Guanethidine monosulfate

$$$$


name: 1171
definition_checksum: a8612d22f06785c0ff8415b4bb40fa8f
format: sdf
definition:
1171
  Mrv0541 02231215182D          

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

> <DATABASE_ID>
DB01171

> <SMILES>
ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)

> <INCHI_KEY>
InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.278195476519702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
268.097855505

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-[2-(morpholin-4-yl)ethyl]benzamide

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.4517509229999999

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
268.739

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.732517018798415

> <JCHEM_PKA_STRONGEST_BASIC>
6.017500313258561

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
71.93150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moclobemide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01171

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Moclobemide

> <SYNONYMS>
Moclobemida; Moclobemide; Moclobemidum

$$$$


definition_checksum: 03476f96f4ababe4edd75848867624a3
format: sdf
definition:
  Mrv0541 04101417302D          

 33 35  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0001    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 32  1  1  0  0  0  0
  1 17  1  1  0  0  0
  2 32  1  0  0  0  0
  2 16  1  1  0  0  0
  1  3  1  0  0  0  0
  3 19  1  6  0  0  0
  3  4  1  0  0  0  0
  4 18  1  1  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  5 20  1  6  0  0  0
  6 19  1  6  0  0  0
  6  7  1  0  0  0  0
 11  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  1  0  0  0
  9 10  1  0  0  0  0
  9 12  1  6  0  0  0
 10 11  1  0  0  0  0
 10 13  1  1  0  0  0
 13 15  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 26 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 24 31  1  6  0  0  0
 25 26  1  0  0  0  0
 25 30  1  1  0  0  0
 26 29  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01172

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

> <INCHI_IDENTIFIER>
InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/s2

> <INCHI_KEY>
InChIKey=SBUJHOSQTJFQJX-LCMAVPODNA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
47.572622511495894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
484.238058014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H36N4O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-3.10

> <JCHEM_LOGP>
-7.060913449000002

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MASS>
484.4986

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.74656480593374

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.109839881761873

> <JCHEM_PKA_STRONGEST_BASIC>
9.749899394708958

> <JCHEM_POLAR_SURFACE_AREA>
282.60999999999996

> <JCHEM_REFRACTIVITY>
106.13449999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kanamycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01172

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Kanamycin

> <SYNONYMS>
4,6-diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-α-D-glucoside; 4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-D-glucopyranoside; Kanamycin A

> <BRANDS>
Efficin; Kanamytrex; Kancin; Kancin-L; Kantrex; Winamycin

> <SALTS>
Kanamycin sulfate

$$$$


name: 1173
definition_checksum: e244d4ae6430eac432f9d573c6cf7548
format: sdf
definition:
1173
  Mrv0541 02231215182D          

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

> <DATABASE_ID>
DB01173

> <SMILES>
CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3

> <INCHI_KEY>
InChIKey=QVYRGXJJSLMXQH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.834525495599507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.177964363

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.1653286513333345

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
269.3813

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.86708705664583

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
84.96820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
orphenadrine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01173

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Orphenadrine

> <SYNONYMS>
2-(phenyl-o-tolylmethoxy)ethyldimethylamine; 2-methyldiphenhydramine; o-methyldiphenhydramine; o-monomethyldiphenhydramine; β-dimethylaminoethyl 2-methylbenzhydryl ether

> <BRANDS>
Antiflex; Banflex; Biorphen; Disipal; Flexoject; Mio-Rel; Norflex; OrfenAce; Orfro

> <SALTS>
Orphenadrine citrate; Orphenadrine hydrochloride

$$$$


name: 1174
definition_checksum: 371563380623daea63deb138f4f07440
format: sdf
definition:
1174
  Mrv0541 02231215182D          

 17 18  0  0  0  0            999 V2000
    1.6500    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01174

> <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)

> <INCHI_KEY>
InChIKey=DDBREPKUVSBGFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.61014800211105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
232.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N2O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.4063301279999993

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
232.2353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.80257581047636

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.136713113493377

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
59.746300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenobarbital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01174

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenobarbital

> <SYNONYMS>
5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Ethyl-5-phenyl-pyrimidine-2,4,6-trione; 5-Ethyl-5-phenylbarbituric acid; 5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione; 5-Phenyl-5-ethylbarbituric acid; Phenobarbitol; Phenobarbitone; Phenobarbituric Acid; Phenylethylbarbiturate; Phenylethylbarbituric Acid

> <BRANDS>
Luminal

$$$$


name: 1175
definition_checksum: 7239057efdb72b6f75aa4a559fa3a99a
format: sdf
definition:
1175
  Mrv0541 02231215182D          

 24 26  0  0  1  0            999 V2000
    7.9618    1.5353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -1.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    1.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0351    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  3  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01175

> <SMILES>
CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

> <INCHI_KEY>
InChIKey=WSEQXVZVJXJVFP-FQEVSTJZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20765933974287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
324.163791509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21FN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.764304206333334

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
324.3919

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.784977656720883

> <JCHEM_POLAR_SURFACE_AREA>
36.26

> <JCHEM_REFRACTIVITY>
94.0202

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
escitalopram

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01175

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Escitalopram

> <BRANDS>
Lexapro

$$$$


name: 1176
definition_checksum: ebf1a6634c2e22ced1809e8d82200886
format: sdf
definition:
1176
  Mrv0541 02231215182D          

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

> <DATABASE_ID>
DB01176

> <SMILES>
CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3

> <INCHI_KEY>
InChIKey=UVKZSORBKUEBAZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.52958976297503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
266.178298714

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(diphenylmethyl)-4-methylpiperazine

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.546002349333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
266.3807

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.51019411332531

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
84.93360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclizine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01176

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cyclizine

> <SYNONYMS>
(±)-1-diphenylmethyl-4-methylpiperazine; 1-Benzhydryl-4-methylpiperazin; Ciclizina; Cyclizinum; N-Benzhydryl-N'-methylpiperazine; N-methyl-N'-benzhydrylpiperazine

> <BRANDS>
Bonine; Emoquil; Marezine; Marzine; Valoid

> <SALTS>
Cyclizine Chloride

$$$$


name: 1177
definition_checksum: 04b6e092d8b672a870c775176ba602b3
format: sdf
definition:
1177
  Mrv0541 02231215182D          

 36 40  0  0  1  0            999 V2000
    4.9340    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -2.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   -0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185   -2.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    2.9071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -0.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1770   -1.6920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1770   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618   -1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    0.8367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2339    1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    2.0822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8053    1.6781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7957    0.8532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3763   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0907   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0907   -1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -2.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5756   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5756   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3436   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3436   -2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221   -0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221   -1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 17  1  1  6  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
 12  3  1  6  0  0  0
 20  4  1  1  0  0  0
  5 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
 19 10  1  1  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  1  1  0  0  0
 22 25  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01177

> <SMILES>
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1

> <INCHI_KEY>
InChIKey=XDXDZDZNSLXDNA-TZNDIEGXSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
50.32805126190625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
497.168581467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H27NO9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9S)-9-acetyl-7-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.8979982868204401

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MASS>
497.4939

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.045032329150478

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.545450443693808

> <JCHEM_PKA_STRONGEST_BASIC>
8.950454445515696

> <JCHEM_POLAR_SURFACE_AREA>
176.61

> <JCHEM_REFRACTIVITY>
126.4283

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
idarubicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01177

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Idarubicin

> <SYNONYMS>
Idarubicina; Idarubicine; Idarubicinum

> <BRANDS>
Idamycin

> <SALTS>
Idarubicin Hydrochloride

$$$$


name: 1178
definition_checksum: fed7ad800e740798f739a7800265bb03
format: sdf
definition:
1178
  Mrv0541 02231215182D          

 17 18  0  0  1  0            999 V2000
    1.6500   -1.8563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01178

> <SMILES>
CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3

> <INCHI_KEY>
InChIKey=WEQAYVWKMWHEJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.893445086323045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
273.022641652

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12ClNO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenyl)-3-methyl-1$l^{6},3-thiazinane-1,1,4-trione

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.9171674296666675

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
273.736

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.072128640163584

> <JCHEM_PKA_STRONGEST_BASIC>
-2.471632039008525

> <JCHEM_POLAR_SURFACE_AREA>
54.45

> <JCHEM_REFRACTIVITY>
64.88000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlormezanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01178

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Chlormezanone

> <SYNONYMS>
(±)-chlormezanone; Chlormethazanone; Chlormezanone; Chlormezanonum; Clormezanona

> <BRANDS>
Fenaprim; Trancopal

$$$$


name: 1179
definition_checksum: 6fe2f34c5bedcc33b47a058d37f6311a
format: sdf
definition:
1179
  Mrv0541 02231215182D          

 32 36  0  0  1  0            999 V2000
    4.7435    2.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    1.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8850    1.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -2.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -2.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276   -1.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    1.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4697    1.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4697    0.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0407    1.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7552   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131   -2.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    2.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729    0.9389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  6  0  0  0
  3 16  2  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8 26  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  6  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  1  0  0  0
 11 13  1  0  0  0  0
 11 17  1  6  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01179

> <SMILES>
[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=YJGVMLPVUAXIQN-XVVDYKMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70556165338746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
414.13146768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R,11R,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.6227982693333332

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
414.4053

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.015751296514601

> <JCHEM_PKA_STRONGEST_BASIC>
-3.229310382904514

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
103.905

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
condylox

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01179

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Podofilox

> <SYNONYMS>
Podophyllinic acid lactone

> <BRANDS>
Condylox; Podophyllotoxin 7

$$$$


name: 1180
definition_checksum: 66c17bb0a2296dca63335973e0293f8c
format: sdf
definition:
1180
  Mrv0541 02231215182D          

 49 54  0  0  1  0            999 V2000
    9.0363   -1.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1908   -0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971   -2.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5463   -1.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4823    0.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    1.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2286   -1.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8118    1.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3278   -0.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    1.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    0.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    0.1264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2218    0.7649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8078    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -0.7289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5548    1.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9499    1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7843   -0.9218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3832   -0.2567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7480    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451    2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513   -1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7403    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5480    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0975    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9051    0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4546    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1630   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9706   -0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2623    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6789   -1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5539    2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8774    0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996   -0.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6577    1.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096    0.6457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
  1 28  1  0  0  0  0
 20  2  1  1  0  0  0
  2 30  1  0  0  0  0
  3 25  1  0  0  0  0
  3 34  1  0  0  0  0
  4 25  2  0  0  0  0
  5 30  2  0  0  0  0
  6 33  1  0  0  0  0
  6 37  1  0  0  0  0
  7 41  1  0  0  0  0
  7 44  1  0  0  0  0
  8 42  1  0  0  0  0
  8 45  1  0  0  0  0
  9 43  1  0  0  0  0
  9 46  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 47  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 48  1  6  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  1  0  0  0
 16 21  1  0  0  0  0
 16 49  1  1  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 35  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 35 36  2  3  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01180

> <SMILES>
[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1

> <INCHI_KEY>
InChIKey=SZLZWPPUNLXJEA-QEGASFHISA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
69.65449428175995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
634.289030952

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H42N2O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.070086811999999

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
634.716

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.290112706694284

> <JCHEM_PKA_STRONGEST_BASIC>
7.559517906323249

> <JCHEM_POLAR_SURFACE_AREA>
117.78

> <JCHEM_REFRACTIVITY>
171.16419999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01180

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rescinnamine

> <SYNONYMS>
3,4,5-Trimethoxycinnamoyl methyl reserpate

> <BRANDS>
Tsuruselpi S

$$$$


name: 1181
definition_checksum: f3ad26172afe4852b48584c6513b46e3
format: sdf
definition:
1181
  Mrv0541 02231215182D          

 14 14  0  0  1  0            999 V2000
    1.6500    0.6040    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6040    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -0.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01181

> <SMILES>
ClCCNP1(=O)OCCCN1CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)

> <INCHI_KEY>
InChIKey=HOMGKSMUEGBAAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.943197490268776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
260.02481966

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15Cl2N2O2P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-chloroethyl)-2-[(2-chloroethyl)amino]-1,3,2$l^{5}-oxazaphosphinan-2-one

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.09654768666666613

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MASS>
261.086

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.23806361124026

> <JCHEM_PKA_STRONGEST_BASIC>
0.12279165123184488

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
58.47810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ifosfamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01181

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ifosfamide

> <SYNONYMS>
Iphosphamide; Isofosfamide; Isophosphamide; Isosfamide

> <BRANDS>
Celofos; Cuantil; Holoxan; Ifex; Mitoxana

$$$$


name: 1182
definition_checksum: 81f8f9ad83aa3808784eb539b895e4db
format: sdf
definition:
1182
  Mrv0541 02231215182D          

 25 26  0  0  1  0            999 V2000
    6.6515   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01182

> <SMILES>
CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3

> <INCHI_KEY>
InChIKey=JWHAUXFOSRPERK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74880850778689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
341.199093735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.5367225463333334

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
341.444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.339790850366647

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.085882553836743

> <JCHEM_PKA_STRONGEST_BASIC>
9.63308700825053

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
100.20640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propafenone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01182

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Propafenone

> <SYNONYMS>
Propafenona; Propafenonum

> <SALTS>
Propafenone hydrochloride

$$$$


name: 1183
definition_checksum: 3879adfd8d4f83eead9cb18451e39431
format: sdf
definition:
1183
  Mrv0541 02231215182D          

 26 30  0  0  1  0            999 V2000
    1.9356   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    1.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -1.0939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6296   -0.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -1.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6773   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7804   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3713   -2.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  7  2  1  1  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 17  1  0  0  0  0
  9 26  1  1  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01183

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1

> <INCHI_KEY>
InChIKey=UZHSEJADLWPNLE-GRGSLBFTSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.802113519777905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
327.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-10,17-dihydroxy-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.620221160000001

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
327.3743

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.580259045446617

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2696665202107935

> <JCHEM_PKA_STRONGEST_BASIC>
10.630340131165019

> <JCHEM_POLAR_SURFACE_AREA>
70

> <JCHEM_REFRACTIVITY>
88.72220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naloxone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01183

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Naloxone

> <SYNONYMS>
Naloxona; Naloxonum

> <BRANDS>
Evzio

> <SALTS>
Naloxone Hydrochloride 

$$$$


name: 1184
definition_checksum: 855b8653369bf8857e520437726a4afb
format: sdf
definition:
1184
  Mrv0541 02231215182D          

 30 34  0  0  0  0            999 V2000
    1.6500   -3.7973    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -2.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9892    0.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    0.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.3084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -3.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4702    1.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    1.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378   -1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993    0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067    0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629    1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044    2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0782    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247    2.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1119    3.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587    4.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789    4.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 17  2  0  0  0  0
  3 24  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 26  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01184

> <SMILES>
ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)

> <INCHI_KEY>
InChIKey=FGXWKSZFVQUSTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.6114064047827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
425.161852744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24ClN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.900103093

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MASS>
425.911

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.142072329278523

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.524702280602334

> <JCHEM_PKA_STRONGEST_BASIC>
7.0286370818592845

> <JCHEM_POLAR_SURFACE_AREA>
67.92

> <JCHEM_REFRACTIVITY>
119.37370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
domperidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01184

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Domperidone

> <BRANDS>
Euciton; Moperidona; Motilium; Nauzelin

$$$$


name: 1185
definition_checksum: 1bf5c99dd04ad36ddd0fdb3af8b86d3c
format: sdf
definition:
1185
  Mrv0541 02231215182D          

 26 29  0  0  1  0            999 V2000
    4.1396    0.5667    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5474    1.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    1.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    0.7597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0987   -0.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3843   -0.4777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6698   -0.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8793    1.0111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3843    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -0.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6698    0.7597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8793   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607    0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -0.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -0.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  1  0  0  0
 12  3  1  1  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  1  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 19 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01185

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=YLRFCQOZQXIBAB-RBZZARIASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.63289533679136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
336.210072999

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H29FO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,14S,15S,17S)-1-fluoro-14,17-dihydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.3808420980000005

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
336.4409

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.619128292066843

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.601726563596163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9899243323854225

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.18849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoxymesterone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01185

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Fluoxymesterone

> <SYNONYMS>
17α-Methyl-9α-fluoro-11β-hydroxytesterone; Fluoximesterona; Fluoxymesteronum

> <BRANDS>
Androxy; Halotestin; Ora-Testryl; Testoral; U-Gono; UItandren

$$$$


name: 1186
definition_checksum: e6d362339e4b6bed91886e8552dda0c6
format: sdf
definition:
1186
  Mrv0541 02231215182D          

 24 27  0  0  1  0            999 V2000
    2.3661    2.3349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    1.0944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455   -2.3016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428   -0.1774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5572    0.2351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0920    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    1.1002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8296    1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572   -1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2897    1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797   -1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296   -2.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   -2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184    2.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738   -0.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    0.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  6  0  0  0
  5  9  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  1  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01186

> <SMILES>
[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1

> <INCHI_KEY>
InChIKey=YEHCICAEULNIGD-MZMPZRCHSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
38.398018696635305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
314.181669532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.225289858

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MASS>
314.488

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.350344088893937

> <JCHEM_PKA_STRONGEST_BASIC>
9.486434456169016

> <JCHEM_POLAR_SURFACE_AREA>
19.03

> <JCHEM_REFRACTIVITY>
97.0167

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pergolide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01186

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Pergolide

> <SYNONYMS>
Pergolida; Pergolidum

> <BRANDS>
Permax

$$$$


name: 1187
definition_checksum: 09530b267050a272f8f8d21dccb32eea
format: sdf
definition:
1187
  Mrv0541 02231215182D          

 22 22  0  0  1  0            999 V2000
    1.6500   -3.3001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01187

> <SMILES>
CCOC(=O)CCCCCCCCC(C)C1=CC=CC=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3

> <INCHI_KEY>
InChIKey=IWRUDYQZPTVTPA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29389553153006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
416.121223592

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H29IO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 10-(2-iodophenyl)undecanoate

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
6.886209010666667

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MASS>
416.3368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017739

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
101.60239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iofendylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01187

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iophendylate

> <BRANDS>
Ethiodan; Pantopaque

$$$$


name: 1188
definition_checksum: 1fa28ea0b47a798f7936fc24274038ce
format: sdf
definition:
1188
  Mrv0541 02231215182D          

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

> <DATABASE_ID>
DB01188

> <SMILES>
CC1=CC(=O)N(O)C(=C1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3

> <INCHI_KEY>
InChIKey=SCKYRAXSEDYPSA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.117942047063018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
207.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.216589469333334

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
207.2689

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.842140564132407

> <JCHEM_PKA_STRONGEST_BASIC>
-6.194129902384247

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
60.907399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ciclopirox

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01188

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ciclopirox

> <SYNONYMS>
Ciclopiroxum

> <BRANDS>
Batrafen; Ciclodan; CNL8; Loprox; Mycoster; Penlac; Stieprox

$$$$


name: 1189
definition_checksum: b393c98e2e9e9f2640bd480cee118536
format: sdf
definition:
1189
  Mrv0541 02231215182D          

 10  9  0  0  1  0            999 V2000
    3.0791    0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.4529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01189

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H

> <INCHI_KEY>
InChIKey=DPYMFVXJLLWWEU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.894929046218448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
168.000983916

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2F6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.4025108229999996

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
168.0378

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.870108514803245

> <JCHEM_PKA_STRONGEST_BASIC>
-4.810489555332021

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
18.1205

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desflurane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01189

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Desflurane

> <SYNONYMS>
Desflurano; Desfluranum

> <BRANDS>
Suprane

$$$$


definition_checksum: 92e799b9c077037c0b270c0ff5ca2397
format: sdf
definition:
  Mrv0541 02231215182D          

 27 28  0  0  0  0            999 V2000
    3.4062    2.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    1.6938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1207    0.8687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8352    0.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062   -0.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    0.8687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9773    0.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    1.6938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8352    2.1063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    3.3438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    1.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661    1.6938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9507    1.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    0.6139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1643   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    2.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1  2  1  0  0  0  0
  9  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 10  1  6  0  0  0
  3  4  1  6  0  0  0
  5  6  1  1  0  0  0
  7  8  1  1  0  0  0
  9 15  1  1  0  0  0
 10 11  1  0  0  0  0
 15 13  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 19 26  1  6  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 17 22  1  0  0  0  0
 22 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01190

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1

> <INCHI_KEY>
InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.48588320838823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
424.179870573

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H33ClN2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.0377376403333325

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
424.983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.750234668825211

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16372171237452

> <JCHEM_PKA_STRONGEST_BASIC>
7.551843160518415

> <JCHEM_POLAR_SURFACE_AREA>
102.25999999999999

> <JCHEM_REFRACTIVITY>
105.71729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clindamycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01190

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clindamycin

> <SYNONYMS>
7-CDL; 7(S)-Chloro-7-deoxylincomycin; Clindamicina; Clindamycine; Clindamycinum

> <BRANDS>
Cleocin; Clinda-Derm; Clindagel; Clindamax; Clindesse; Clindets; Clinimycin; Dalacin C; Dalacin T Topical Solution; Evoclin; Zindaclin

> <SALTS>
Clindamycin Phosphate

$$$$


definition_checksum: 05bfa59af405539382e4b2d59fff1917
format: sdf
definition:
  Mrv0541 04191212172D          

 16 16  0  0  1  0            999 V2000
    4.1890   -6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -6.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -6.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -7.2879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -6.0503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -5.2253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -5.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -6.0503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6179   -4.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -5.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -6.8822    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -4.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  1  0  0  0  0
 12  4  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  1  0  0  0
 11  9  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
  1 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01191

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1

> <INCHI_KEY>
InChIKey=DBGIVFWFUFKIQN-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.68515765531197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
231.123484132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16F3N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amine

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.4714873116666665

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
231.2573

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.215413995825989

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
59.2021

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-fenfluramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01191

> <DRUG_GROUPS>
approved; illicit; withdrawn

> <GENERIC_NAME>
Dexfenfluramine

> <SYNONYMS>
(+)-fenfluramine; (S)-fenfluramine; Dextrofenfluramine

$$$$


name: 1192
definition_checksum: 50bfa1120c45b895e3b91a7544bfc766
format: sdf
definition:
1192
  Mrv0541 02231215182D          

 24 28  0  0  1  0            999 V2000
    1.9356   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    1.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -1.0939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6296   -0.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -1.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6773   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  7  2  1  1  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  6  0  0  0
  9 17  1  0  0  0  0
  9 24  1  1  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01192

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1

> <INCHI_KEY>
InChIKey=UQCNKQCJZOAFTQ-ISWURRPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.767036735680236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
301.131408101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19NO4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.7848732608112208

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MASS>
301.3371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.580881390532582

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.342804332393116

> <JCHEM_PKA_STRONGEST_BASIC>
10.926218660242345

> <JCHEM_POLAR_SURFACE_AREA>
70

> <JCHEM_REFRACTIVITY>
79.55950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxymorphone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01192

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Oxymorphone

$$$$


name: 1193
definition_checksum: 3c136c12a30ae1ffbd18f7bcadf62c32
format: sdf
definition:
1193
  Mrv0541 02231215182D          

 24 24  0  0  1  0            999 V2000
    5.9370    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01193

> <SMILES>
CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)

> <INCHI_KEY>
InChIKey=GOEMGAFJFRBGGG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.506102083275465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
336.204907394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H28N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanamide

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.5346815706666663

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MASS>
336.4259

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.561117473592265

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.912071129909538

> <JCHEM_PKA_STRONGEST_BASIC>
9.566244843597062

> <JCHEM_POLAR_SURFACE_AREA>
87.66

> <JCHEM_REFRACTIVITY>
94.8692

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acebutolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01193

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acebutolol

> <SYNONYMS>
(±)-acebutolol; 3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide; 5'-butyramido-2'-(2-hydroxy-3-isopropylaminopropoxy)acetophenone; Acetobutolol

> <BRANDS>
Prent; Sectral

> <SALTS>
Acebutolol Hydrochloride

$$$$


name: 1194
definition_checksum: fe842e6d61c1f853cc7dc5bedfd51a9a
format: sdf
definition:
1194
  Mrv0541 02231215182D          

 23 24  0  0  1  0            999 V2000
    5.9370    1.4991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    1.3379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386    0.6740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386    1.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386   -0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636    0.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 12 10  1  1  0  0  0
 10 20  1  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 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01194

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=HCRKCZRJWPKOAR-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.92896041973152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
383.064332867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21N3O5S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.674520266902024

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MASS>
383.507

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.194564077604486

> <JCHEM_PKA_STRONGEST_BASIC>
6.77741557633042

> <JCHEM_POLAR_SURFACE_AREA>
118.8

> <JCHEM_REFRACTIVITY>
87.1995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brinzolamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01194

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Brinzolamide

$$$$


name: 1195
definition_checksum: 64353741a05b02a7b36e11841ff36c0e
format: sdf
definition:
1195
  Mrv0541 02231215192D          

 28 29  0  0  1  0            999 V2000
    1.9520   -0.7697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.6592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.3553    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -3.6573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784   -2.2284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  2  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01195

> <SMILES>
FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)

> <INCHI_KEY>
InChIKey=DJBNUMBKLMJRSA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.91568083566059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
414.137811746

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20F6N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.1881419053333335

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
414.3427

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.557778400329568

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.681351736903963

> <JCHEM_PKA_STRONGEST_BASIC>
9.616620255251357

> <JCHEM_POLAR_SURFACE_AREA>
59.59

> <JCHEM_REFRACTIVITY>
88.39630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flecainide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01195

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Flecainide

> <SYNONYMS>
Flecainida; Flecainidum

> <BRANDS>
Almarytm; Apocard; Tambocor

> <SALTS>
Flecainide acetate

$$$$


definition_checksum: 65515c383fd948c98868083c7ded7be7
format: sdf
definition:
  Mrv0541 04191212172D          

 32 35  0  0  1  0            999 V2000
    1.8036   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3045    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.9661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0189    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0189   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968   -1.5089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968   -2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    0.1411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -3.5714    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -0.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
 22 21  1  0  0  0  0
  3 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01196

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1

> <INCHI_KEY>
InChIKey=FRPJXPJMRWBBIH-RBRWEJTLSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
48.06209161373284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
439.168099277

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H31Cl2NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl N,N-bis(2-chloroethyl)carbamate

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
5.09911391

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MASS>
440.403

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37769223665565

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839974156868172

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
116.21289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estramustine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01196

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Estramustine

> <SYNONYMS>
17β-Estradiol 3-(bis(2-chloroethyl)carbamate); Estradiol 3-(N,N-bis(2-chloroethyl)carbamate); Estramustina; Estramustinum

> <BRANDS>
Emcyt; Estracit; Estracyt

> <SALTS>
Estramustin sodium phosphate

$$$$


name: 1197
definition_checksum: 843130d03bf68f0bc7a192c27e9a2bcb
format: sdf
definition:
1197
  Mrv0541 02231215192D          

 14 14  0  0  1  0            999 V2000
    1.6500   -1.6166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1443    1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    0.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    1.3435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4916    2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5311    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01197

> <SMILES>
C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1

> <INCHI_KEY>
InChIKey=FAKRSMQSSFJEIM-RQJHMYQMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.720078468093135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
217.077264041

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.7269212306666664

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
217.285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.09607365334312

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.018634760841246

> <JCHEM_PKA_STRONGEST_BASIC>
-1.187420826167036

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
54.63490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
captopril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01197

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Captopril

> <SYNONYMS>
Captoprilum; Captopryl; L-Captopril

> <BRANDS>
Acepress; Acepril; Apopril; Capoten; Captolane; Captoril; Cesplon; Dilabar; Garranil; Hipertil; Hypertil; Lopirin; Lopril; Tenosbon; Tensoprel

$$$$


name: 1198
definition_checksum: ec1891533c741f16d2137871013445eb
format: sdf
definition:
1198
  Mrv0541 02231215192D          

 27 30  0  0  1  0            999 V2000
    7.6412   -1.8754    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    0.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -3.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    0.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    2.5393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -2.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 23  1  0  0  0  0
  9 19  2  0  0  0  0
  9 24  1  0  0  0  0
 10 21  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01198

> <SMILES>
CN1CCN(CC1)C(=O)OC1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3

> <INCHI_KEY>
InChIKey=GBBSUAFBMRNDJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.666054873402665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
388.105066147

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17ClN6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.8065430329999994

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
388.808

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.038308435946096

> <JCHEM_PKA_STRONGEST_BASIC>
6.887477179199521

> <JCHEM_POLAR_SURFACE_AREA>
91.76000000000002

> <JCHEM_REFRACTIVITY>
95.8855

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-zopiclone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01198

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Zopiclone

> <SYNONYMS>
(+-)-zopiclone; (±)-zopiclone; Zopiclona; Zopiclone; Zopiclonum

> <BRANDS>
Amoban; Imovane; Rhovane; Zimovane

$$$$


name: 1199
definition_checksum: 7f94b423da6e636184fca537c63453d9
format: sdf
definition:
1199
  Mrv0541 02231215192D          

 47 53  0  0  1  0            999 V2000
    4.5910    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    3.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    1.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0092   -1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458   -1.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1776   -3.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    2.3815    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064    1.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5210    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064    3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929    1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3516    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363    1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8305    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -2.4934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8491   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -3.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898   -3.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561   -4.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8305   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572   -2.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642   -3.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979   -3.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192   -4.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387    1.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 31  1  0  0  0  0
  2 21  1  0  0  0  0
  2 44  1  0  0  0  0
  3 20  1  0  0  0  0
  4 28  1  0  0  0  0
  4 36  1  0  0  0  0
  5 34  1  0  0  0  0
  6 41  1  0  0  0  0
  6 45  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 46  1  1  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 28  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
 24 47  1  6  0  0  0
 25 29  1  0  0  0  0
 25 35  2  0  0  0  0
 26 33  1  0  0  0  0
 27 30  1  0  0  0  0
 28 34  2  0  0  0  0
 29 30  1  0  0  0  0
 29 37  2  0  0  0  0
 31 39  2  0  0  0  0
 31 40  1  0  0  0  0
 32 34  1  0  0  0  0
 33 42  2  0  0  0  0
 33 43  1  0  0  0  0
 35 36  1  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01199

> <SMILES>
[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1

> <INCHI_KEY>
InChIKey=JFJZZMVDLULRGK-URLMMPGGSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
66.41365613890815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
609.296462054

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C37H41N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaen-15-ium

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.144135107944982

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MASS>
609.7312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.15982929107306

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.448849868538365

> <JCHEM_PKA_STRONGEST_BASIC>
8.118844605490901

> <JCHEM_POLAR_SURFACE_AREA>
80.62

> <JCHEM_REFRACTIVITY>
187.06359999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8,10,12(34),18(33),19,21,24(32),25,27(31),35-dodecaen-15-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01199

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tubocurarine

> <SYNONYMS>
(+)-tubocurarine; d-tubocurarine; Tubocurarin

> <BRANDS>
Tubarine

> <SALTS>
Tubocurarine Chloride

$$$$


name: 1200
definition_checksum: 61394f3ad1e2e080c9376b06ded43a29
format: sdf
definition:
1200
  Mrv0541 02231215192D          

 45 51  0  0  1  0            999 V2000
    7.7908   -3.2238    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    1.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    1.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    4.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    3.9255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    0.4937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -0.7468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493   -4.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    3.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7712    2.5038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0744    3.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6525    3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    1.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4288    4.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    3.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776    3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -0.7411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6609   -1.6061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9333   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984    3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755   -2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609   -3.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -4.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835   -3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -3.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -4.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -4.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    2.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -1.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  6  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 26  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
 16  9  1  6  0  0  0
  9 26  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 44  1  1  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 15 18  1  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
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 27 26  1  1  0  0  0
 27 29  1  0  0  0  0
 27 33  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 28 45  1  1  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  2  0  0  0  0
 37 39  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01200

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1

> <INCHI_KEY>
InChIKey=OZVBMTJYIDMWIL-AYFBDAFISA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
66.43538723439508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
653.221282062

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H40BrN5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R)-10-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.8871678083333325

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
654.595

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.12967619452806

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.677615603064185

> <JCHEM_PKA_STRONGEST_BASIC>
6.713916261746808

> <JCHEM_POLAR_SURFACE_AREA>
118.20999999999998

> <JCHEM_REFRACTIVITY>
165.51239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromocriptine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01200

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bromocriptine

> <SYNONYMS>
2-bromo-α-ergocryptine; 2-bromo-α-ergokryptin; 2-bromo-α-ergokryptine; Bromocriptina; Bromocriptinum; Bromocryptine; Bromoergocriptine; Bromoergocryptine

> <BRANDS>
Apo-Bromocriptine; Bagren; CYCLOSET; Ergoset; Parlodel; Parlodel Snaptabs; Pravidel

$$$$


definition_checksum: 13d78bb3bc59d7344f8b242a1434e595
format: sdf
definition:
  Mrv0541 02231215192D          

 63 68  0  0  1  0            999 V2000
   12.7360   -9.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7325  -10.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0240  -10.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0248  -11.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2981  -10.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5922   -9.1544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3003   -9.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0192   -9.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5990   -8.3311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3137   -7.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0362   -6.6998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3220   -7.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7462   -7.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7370   -7.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4575   -6.7169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1639   -7.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5659   -7.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5760   -7.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8729   -6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8526   -8.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4334   -9.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1305   -9.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8380   -9.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6063  -12.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8711   -9.5629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8691  -10.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1564  -10.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1507  -11.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5747  -11.6265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5804  -10.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5695  -12.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2752   -8.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1580   -9.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377   -9.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8697   -8.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0446   -5.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4669   -5.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8836   -7.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6126   -6.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655   -7.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   -7.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646   -6.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4396   -8.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117   -8.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5950   -7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1443   -7.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1657  -10.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4460  -10.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4419  -11.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8881  -10.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5990  -10.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3213  -10.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3369  -11.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0635  -11.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7701  -11.5541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7544  -10.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0320  -10.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4925  -11.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6002  -12.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4122  -12.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8140  -12.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2489  -11.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2949   -8.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
 29  4  1  0  0  0  0
  4  3  1  0  0  0  0
 29 31  1  6  0  0  0
  3  2  1  0  0  0  0
 17 32  1  0  0  0  0
 30  5  1  0  0  0  0
 25 33  1  6  0  0  0
 13 14  1  6  0  0  0
 33 34  1  0  0  0  0
 16 15  1  0  0  0  0
  6 35  1  6  0  0  0
 12 39  1  6  0  0  0
 15 13  1  0  0  0  0
 11 36  1  6  0  0  0
  5  7  1  0  0  0  0
 15 37  1  1  0  0  0
  6 25  1  0  0  0  0
  9 38  1  1  0  0  0
  1  2  2  0  0  0  0
  2 48  1  0  0  0  0
 38 40  1  0  0  0  0
 20 17  1  0  0  0  0
 40 41  1  0  0  0  0
 17 18  2  0  0  0  0
 40 42  2  0  0  0  0
 18 19  1  0  0  0  0
 21 43  1  0  0  0  0
 19 16  2  0  0  0  0
  8 44  1  0  0  0  0
 47 22  1  0  0  0  0
 10 45  1  1  0  0  0
 21  1  1  0  0  0  0
 20 46  2  0  0  0  0
  7  8  2  0  0  0  0
 10  9  1  0  0  0  0
 21 22  2  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 22 23  1  0  0  0  0
 47 50  1  0  0  0  0
 23 20  1  0  0  0  0
 50 51  2  0  0  0  0
  9  6  1  0  0  0  0
 51 52  1  0  0  0  0
  4 24  2  0  0  0  0
  1  8  1  0  0  0  0
 26 25  1  0  0  0  0
  3  5  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 52  1  0  0  0  0
 13 11  1  0  0  0  0
 55 58  1  0  0  0  0
 11 12  1  0  0  0  0
 12 10  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 58  1  0  0  0  0
 29 30  1  0  0  0  0
  7 63  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01201

> <SMILES>
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(CC1)C1CCCC1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1

> <INCHI_KEY>
InChIKey=WDZCUPBHRAEYDL-GZAUEHORSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
93.14133121187031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
876.452073532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C47H64N4O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,11S,12R,13S,14R,15R,16R,17S,18S)-26-[(E)-N-(4-cyclopentylpiperazin-1-yl)carboximidoyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl acetate

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
3.556884555536261

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
877.0307

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.648489833342941

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.008584725498698

> <JCHEM_PKA_STRONGEST_BASIC>
7.984735281755188

> <JCHEM_POLAR_SURFACE_AREA>
220.14999999999998

> <JCHEM_REFRACTIVITY>
241.9960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,11S,12R,13S,14R,15R,16R,17S,18S)-26-[(E)-N-(4-cyclopentylpiperazin-1-yl)carboximidoyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01201

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rifapentine

> <SYNONYMS>
Cyclopentylrifampicin

> <BRANDS>
Priftin

$$$$


name: 1202
definition_checksum: 0aa553101bc4b731b8b38773e54a1b34
format: sdf
definition:
1202
  Mrv0541 02231215192D          

 12 12  0  0  1  0            999 V2000
    4.5311    0.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6666    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01202

> <SMILES>
CC[C@@H](N1CCCC1=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.779904265323765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
170.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-oxopyrrolidin-1-yl)butanamide

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.5936059006666665

> <ALOGPS_LOGS>
0.24

> <JCHEM_MASS>
170.209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.08866335264141

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0273692187834724

> <JCHEM_POLAR_SURFACE_AREA>
63.400000000000006

> <JCHEM_REFRACTIVITY>
44.0793

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levetiracetam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01202

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Levetiracetam

> <SYNONYMS>
Levetiracetam; Levetiracetamum

> <BRANDS>
Levetiractam

$$$$


name: 1203
definition_checksum: e81ac2389dfa4d47c8eff3bc91f19127
format: sdf
definition:
1203
  Mrv0541 02231215192D          

 22 23  0  0  1  0            999 V2000
    1.6500    1.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    0.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -1.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -2.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    2.3944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215   -0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   -0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409   -3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  7  2  1  6  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01203

> <SMILES>
CC(C)(C)NCC(O)COC1=CC=CC2=C1C[C@H](O)[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1

> <INCHI_KEY>
InChIKey=VWPOSFSPZNDTMJ-UCWKZMIHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.6284874795157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
309.194008357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H27NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.8654279130000008

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
309.4006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.219191149274181

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.586200504793112

> <JCHEM_PKA_STRONGEST_BASIC>
9.759478916414329

> <JCHEM_POLAR_SURFACE_AREA>
81.95

> <JCHEM_REFRACTIVITY>
85.52690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nadolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01203

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nadolol

> <BRANDS>
Anabet; Corgard; Solgol

$$$$


name: 1204
definition_checksum: 4e075a2b858f48eb64c6bb9670a7025b
format: sdf
definition:
1204
  Mrv0541 02231215192D          

 32 34  0  0  0  0            999 V2000
    3.8495   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3922   -5.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3922    5.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7016    3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015   -2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018   -4.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018    4.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 25  1  0  0  0  0
  9 29  1  0  0  0  0
 10 26  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  2  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 19 20  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01204

> <SMILES>
OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2

> <INCHI_KEY>
InChIKey=KKZJGLLVHKMTCM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.48888395951877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
444.200884648

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N4O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.1855144925179166

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
444.4809

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.443380219395294

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.77568345472791

> <JCHEM_PKA_STRONGEST_BASIC>
9.08297868661571

> <JCHEM_POLAR_SURFACE_AREA>
163.18

> <JCHEM_REFRACTIVITY>
123.53379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitoxantrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01204

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mitoxantrone

> <BRANDS>
Novantrone

> <SALTS>
Mitoxantrone hydrochloride

$$$$


name: 1205
definition_checksum: 6fe281de7f67cbe5004d76d94f33252e
format: sdf
definition:
1205
  Mrv0541 02231215192D          

 22 24  0  0  0  0            999 V2000
    1.6500    0.4818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456   -1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   -0.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    1.1943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -1.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2633   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669   -1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 15 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01205

> <SMILES>
CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3

> <INCHI_KEY>
InChIKey=OFBIFZUFASYYRE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.969481645321714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.101919534

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14FN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.3279000000000002

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
303.2884

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.265186773384684

> <JCHEM_POLAR_SURFACE_AREA>
64.43

> <JCHEM_REFRACTIVITY>
87.92859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumazenil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01205

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Flumazenil

> <SYNONYMS>
Flumazenilo; Flumazenilum; Flumazepil

> <BRANDS>
Anexate; Lanexat; Mazicon; Romazicon

$$$$


name: 1206
definition_checksum: 8bc2cfd342d1d036f7ba00cdd749da98
format: sdf
definition:
1206
  Mrv0541 02231215192D          

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

> <DATABASE_ID>
DB01206

> <SMILES>
ClCCN(N=O)C(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)

> <INCHI_KEY>
InChIKey=GQYIWUVLTXOXAJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.611412131908757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
233.093104478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-chloroethyl)-1-cyclohexyl-3-nitrosourea

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.1574369699999996

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MASS>
233.695

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.302978190682751

> <JCHEM_PKA_STRONGEST_BASIC>
-5.349365921574837

> <JCHEM_POLAR_SURFACE_AREA>
61.77

> <JCHEM_REFRACTIVITY>
58.6506

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lomustine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01206

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lomustine

> <SYNONYMS>
CCNU; Chloroethylcyclohexylnitrosourea; Lomustina; Lomustinum

> <BRANDS>
Belustine; Cecenu; CeeNU

$$$$


name: 1207
definition_checksum: e859556fcb38f1c69e682e7ae71a6772
format: sdf
definition:
1207
  Mrv0541 02231215192D          

 26 27  0  0  0  0            999 V2000
    6.7925   -2.4198    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.1178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.9908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 14  2  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01207

> <SMILES>
OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+

> <INCHI_KEY>
InChIKey=GLLPUTYLZIKEGF-HAVVHWLPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.94102375669082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
366.119127035

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17F3N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(E)-{pyridin-3-yl[3-(trifluoromethyl)phenyl]methylidene}amino]oxy}pentanoic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.1325716046939753

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
366.3344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.501608187006648

> <JCHEM_PKA_STRONGEST_BASIC>
4.25638291462859

> <JCHEM_POLAR_SURFACE_AREA>
71.78

> <JCHEM_REFRACTIVITY>
88.8943

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ridogrel

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01207

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ridogrel

> <SYNONYMS>
Ridogrelum

$$$$


name: 1208
definition_checksum: 17d29287482258bd417aa8c55d26d018
format: sdf
definition:
1208
  Mrv0541 02231215192D          

 28 31  0  0  1  0            999 V2000
    5.2224   -1.1591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    2.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    0.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745   -0.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649   -1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692   -1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -0.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  2  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  6  0  0  0
 15 17  1  0  0  0  0
 15 27  1  6  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01208

> <SMILES>
C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+

> <INCHI_KEY>
InChIKey=DZZWHBIBMUVIIW-DTORHVGOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.978715462680256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
392.165997

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22F2N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.04322814690873515

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
392.3998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.891070633577437

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.753208582916295

> <JCHEM_PKA_STRONGEST_BASIC>
8.791968707803683

> <JCHEM_POLAR_SURFACE_AREA>
98.89999999999999

> <JCHEM_REFRACTIVITY>
101.6938

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sparfloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01208

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sparfloxacin

$$$$


definition_checksum: 1be222c25ec556e651135f8aee193559
format: sdf
definition:
  Mrv0541 04191212172D          

 19 21  0  0  1  0            999 V2000
   18.8939   -5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188   -5.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3779   -4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2537   -4.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2524   -5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9671   -5.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9653   -3.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6805   -4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6794   -5.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3961   -5.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1199   -4.3570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3986   -3.9373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7430   -4.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1129   -6.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5393   -3.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8067   -3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9819   -3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3901   -3.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8161   -3.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
 10  2  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  4  5  2  0  0  0  0
  8  7  2  0  0  0  0
  7  4  1  0  0  0  0
 11 13  1  1  0  0  0
  8 12  1  0  0  0  0
  2 14  1  6  0  0  0
  9 10  1  0  0  0  0
  4 15  1  0  0  0  0
 17 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 12 19  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01209

> <SMILES>
[H][C@@]12CC3=CC=C(O)C=C3[C@@](C)(CCCCC1)[C@H]2N

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1

> <INCHI_KEY>
InChIKey=VTMVHDZWSFQSQP-VBNZEHGJSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.49255532583148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
245.177964363

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9S,15S)-15-amino-1-methyltricyclo[7.5.1.0^{2,7}]pentadeca-2,4,6-trien-4-ol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.2300964295828267

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
245.3599

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.4267969916631

> <JCHEM_PKA_STRONGEST_BASIC>
9.665920776075334

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
74.19019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dezocine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01209

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dezocine

> <SYNONYMS>
Dezocina; Dezocinum

$$$$


name: 1210
definition_checksum: 3aac6b7ea68f976e84afb116d3b15964
format: sdf
definition:
1210
  Mrv0541 02231215192D          

 21 22  0  0  1  0            999 V2000
    4.5080    0.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7075    2.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
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  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01210

> <SMILES>
CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CCCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1

> <INCHI_KEY>
InChIKey=IXHBTMCLRNMKHZ-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.384948044500426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
291.183443671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.1826746933333334

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
291.3853

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.520819050342944

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.085866357460784

> <JCHEM_PKA_STRONGEST_BASIC>
9.659628628990795

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
83.28240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levobunolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01210

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Levobunolol

> <SYNONYMS>
Levobunololum

> <SALTS>
Levobunolol Hydrochloride

$$$$


definition_checksum: 6611a099d3af5fa1eed84b8a659b8bb8
format: sdf
definition:
 
  Mrv0541 04191212172D          

 54 56  0  0  0  0            999 V2000
    6.6042  -11.5667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6667  -11.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2292  -11.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -9.6917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9542  -12.1625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3167  -11.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3750  -10.5167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6625  -10.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2292   -8.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2292  -10.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -9.2792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9417   -8.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875  -10.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -14.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0417  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3750   -9.6917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5125  -13.3042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9292  -14.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167  -12.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042  -13.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167  -10.5167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6750  -14.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0917  -12.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750  -14.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6625   -8.4542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6625   -9.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542  -12.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542  -11.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167  -12.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417  -12.7917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9417   -7.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -9.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3125  -10.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -9.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542  -15.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -8.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292  -15.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -9.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875  -12.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417  -10.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -8.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167  -14.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875  -10.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042  -10.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417  -14.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750   -8.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417  -10.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750  -11.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542  -13.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500  -16.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -8.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875  -10.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292  -13.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917  -11.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  6  0  0  0
  8  7  1  0  0  0  0
  9 12  1  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 25  1  0  0  0  0
 13  1  1  0  0  0  0
 14 18  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 23  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 24  1  0  0  0  0
  2 23  1  6  0  0  0
 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 26 16  1  0  0  0  0
 27 30  1  0  0  0  0
 15 28  1  1  0  0  0
 29  3  2  0  0  0  0
 30 19  1  0  0  0  0
 31 12  2  0  0  0  0
  4 32  1  1  0  0  0
  6 33  1  6  0  0  0
 11 34  1  1  0  0  0
 14 35  1  1  0  0  0
 16 36  1  1  0  0  0
 22 37  1  1  0  0  0
 38  4  1  0  0  0  0
  5 39  1  1  0  0  0
  8 40  1  6  0  0  0
  9 41  1  1  0  0  0
 42 14  1  0  0  0  0
 43 16  1  0  0  0  0
 21 44  1  6  0  0  0
 24 45  1  6  0  0  0
 25 46  1  6  0  0  0
 47 28  1  0  0  0  0
 48 28  1  0  0  0  0
 30 49  1  1  0  0  0
 50 35  1  0  0  0  0
 51 36  1  0  0  0  0
 52 44  1  0  0  0  0
 17 53  1  6  0  0  0
  1 54  1  6  0  0  0
 15 27  1  0  0  0  0
 21  4  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01211

> <SMILES>
[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1

> <INCHI_KEY>
InChIKey=AGOYDEPGAOXOCK-KCBOHYOISA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
82.03118620935845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
747.476891299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H69NO13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.2395153509999988

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
747.9534

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.940763591239467

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.458388824365343

> <JCHEM_PKA_STRONGEST_BASIC>
8.380976469631483

> <JCHEM_POLAR_SURFACE_AREA>
182.90999999999997

> <JCHEM_REFRACTIVITY>
190.78830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clarithromycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01211

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clarithromycin

> <SYNONYMS>
6-O-methyl erythromycin; Clarithromycine

> <BRANDS>
Biaxin; Biaxin XL; Klacid XL; Klaricid XL; Macladin; Naxy; Veclam; Zeclar

$$$$


definition_checksum: 554d60f7770d6a21434c6034f3025ec7
format: sdf
definition:
 
  Mrv0541 02231215192D          
 
 37 40  0  0  1  0            999 V2000
   14.6027  -10.7254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6027  -11.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451  -11.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451  -10.3129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7777  -10.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7777  -11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765  -10.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752  -11.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765  -11.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6740  -10.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7476  -11.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6027   -9.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2715  -10.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6115  -10.7254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590  -11.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6840  -11.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6740   -9.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451  -12.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -13.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6027  -13.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488  -11.5504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1501  -11.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3641  -12.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1501  -12.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -13.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5938  -12.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5938  -11.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -11.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -14.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2950  -13.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -9.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  6  0  0  0
 15 17  2  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
 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 26 28  2  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
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 32 35  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01212

> <SMILES>
[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1

> <INCHI_KEY>
InChIKey=VAAUVRVFOQPIGI-SPQHTLEESA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
51.46712614184927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
554.04605704

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18N8O7S3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.7888243581242869

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
554.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.963583946696243

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1880236213884396

> <JCHEM_PKA_STRONGEST_BASIC>
4.166923225318286

> <JCHEM_POLAR_SURFACE_AREA>
208.98000000000002

> <JCHEM_REFRACTIVITY>
128.46669999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftriaxone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01212

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ceftriaxone

> <SYNONYMS>
Ceftriaxona; Ceftriaxonum

> <BRANDS>
Acantex; Biotrakson; Rocephin; Rocephine

$$$$


name: 1213
definition_checksum: 07b3db1f45e923aee1751fda0091c14a
format: sdf
definition:
1213
  Mrv0541 02231215192D          

  6  6  0  0  0  0            999 V2000
    2.3176   -0.7128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.2278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01213

> <SMILES>
CC1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)

> <INCHI_KEY>
InChIKey=RIKMMFOAQPJVMX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.583857970237753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
82.053098202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1H-pyrazole

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.7908511973333334

> <ALOGPS_LOGS>
0.83

> <JCHEM_MASS>
82.1038

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.820058986173272

> <JCHEM_PKA_STRONGEST_BASIC>
2.1260714878483644

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
24.786599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fomepizole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01213

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fomepizole

> <SYNONYMS>
4-methylpyrazole; Fomepizol; Fomepizole; Fomepizolum

> <BRANDS>
Antizol

$$$$


name: 1214
definition_checksum: aaaa395158c03cd99843ac0f5e82980f
format: sdf
definition:
1214
  Mrv0541 02231215192D          

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

> <DATABASE_ID>
DB01214

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3

> <INCHI_KEY>
InChIKey=BQIPXWYNLPYNHW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.84650414441206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
309.194008357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H27NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-2,3,6-trimethylphenyl acetate

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.741744315000001

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
309.4006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087952066865654

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166510571989

> <JCHEM_POLAR_SURFACE_AREA>
67.78999999999999

> <JCHEM_REFRACTIVITY>
86.6315

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metipranolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01214

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metipranolol

> <SYNONYMS>
Metipranololum

> <BRANDS>
Betanol; Disorat; OptiPranolol; Trimepranol

> <SALTS>
Metipranolol hydrochloride

$$$$


name: 3261
definition_checksum: c098c918614b56c04f5c16b55f83b561
format: sdf
definition:
3261
  Mrv0541 02231215192D          

 21 24  0  0  0  0            999 V2000
    1.6500   -0.4448    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    0.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -1.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -2.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718   -0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    1.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01215

> <SMILES>
ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2

> <INCHI_KEY>
InChIKey=CDCHDCWJMGXXRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.827221942297236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
294.067224079

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H11ClN4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.0913

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
294.738

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.40070520410853

> <JCHEM_PKA_STRONGEST_BASIC>
4.971016976851028

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
94.43830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estazolam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01215

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Estazolam

> <SYNONYMS>
8-chloro-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine

> <BRANDS>
Esilgan; Eurodin; Nuctalon; ProSom

$$$$


name: 1216
definition_checksum: f5cf0c0c50834a704caeb5f113d5e84e
format: sdf
definition:
1216
  Mrv0541 02231215192D          

 31 34  0  0  1  0            999 V2000
    6.5853    1.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.4093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    1.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -0.6783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0994    0.1467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849   -1.0908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6704   -0.6783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -1.0964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8800    0.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6572   -2.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    2.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9841    1.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157    2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.3346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -0.3483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -2.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 23  2  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  6  0  0  0
  9 16  1  0  0  0  0
  9 19  1  1  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  1  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  6  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01216

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1

> <INCHI_KEY>
InChIKey=DBEPLOCGEIEOCV-WSBQPABSSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.92500688556109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
372.277678406

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H36N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,7R,10S,11S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-ene-14-carboxamide

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.073512022666667

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MASS>
372.5441

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.90977254859348

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.525358358611708

> <JCHEM_PKA_STRONGEST_BASIC>
2.216285854977566

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
108.196

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
finasteride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01216

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Finasteride

> <SYNONYMS>
Finasterida; Finasteridum

> <BRANDS>
Finastid; Finpecia; Propecia; Proscar

$$$$


name: 1217
definition_checksum: 43d5507268b9b2a85a6c2a80741690e1
format: sdf
definition:
1217
  Mrv0541 02231215202D          

 22 23  0  0  0  0            999 V2000
    5.9370   -1.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695   -2.3252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -3.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  2  0  0  0  0
  3 19  3  0  0  0  0
  4 20  3  0  0  0  0
  5 21  2  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01217

> <SMILES>
CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3

> <INCHI_KEY>
InChIKey=YBBLVLTVTVSKRW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.96544035444727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
293.164045633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
3.0284548219999996

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
293.3663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2471925510820268

> <JCHEM_POLAR_SURFACE_AREA>
78.29

> <JCHEM_REFRACTIVITY>
97.4729

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anastrozole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01217

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Anastrozole

> <SYNONYMS>
Anastrozol

$$$$


name: 1218
definition_checksum: 27c7e52b946d753a5ea30bbbacb6138b
format: sdf
definition:
1218
  Mrv0541 02231215202D          

 33 35  0  0  1  0            999 V2000
    7.4502    1.8251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9997    4.3598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    2.9730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    1.5472    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -0.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043   -1.8848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043   -2.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -3.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897    1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -3.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8476   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621    3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332   -4.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    3.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472    3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    2.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3 33  1  0  0  0  0
  4 33  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 25 33  1  0  0  0  0
 26 31  2  0  0  0  0
 28 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01218

> <SMILES>
CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3

> <INCHI_KEY>
InChIKey=FOHHNHSLJDZUGQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.53248165383641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
499.165654616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H30Cl2F3NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
8.056956757

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MASS>
500.424

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.470627226532233

> <JCHEM_PKA_STRONGEST_BASIC>
10.052483453652846

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
131.6595

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halofantrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01218

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Halofantrine

> <SYNONYMS>
Halofantrina; Halofantrinum

$$$$


definition_checksum: 4dfbb34d01dd9322ac0a219bc307b3bf
format: sdf
definition:
  Mrv0541 04191212172D          

 23 25  0  0  0  0            999 V2000
    9.7382   -9.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632   -9.8080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833   -9.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276  -10.0852    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8182   -9.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -9.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1507   -8.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6987   -8.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335   -9.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -8.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010   -9.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856   -9.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -9.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460   -8.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -9.5332    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1814   -9.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561  -10.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533  -10.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6028   -8.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253  -10.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837   -9.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099  -10.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -8.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 18  1  2  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  4  0  0  0
 13  4  1  0  0  0  0
 15  4  1  0  0  0  0
 17  4  2  0  0  0  0
 19  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 16  6  1  0  0  0  0
 10  6  2  0  0  0  0
 12  8  2  0  0  0  0
 11  9  1  0  0  0  0
 14 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 11  2  0  0  0  0
 21 13  2  0  0  0  0
 20 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 16  2  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
M  CHG  2   4   1  15  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01219

> <SMILES>
[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+

> <INCHI_KEY>
InChIKey=OZOMQRBLCMDCEG-VIZOYTHASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.984830848970606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
314.06511945

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10N4O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.256485484666666

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
314.253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.889167005716253

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.233154620304278

> <JCHEM_PKA_STRONGEST_BASIC>
-1.376752956749463

> <JCHEM_POLAR_SURFACE_AREA>
120.72999999999999

> <JCHEM_REFRACTIVITY>
78.87450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dantrolene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01219

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dantrolene

> <SYNONYMS>
Dantroleno; Dantrolenum

> <BRANDS>
Dantamacrin; Dantrium

> <SALTS>
Dantrolene Sodium

$$$$


definition_checksum: 7ae687ca6eaa96e9074ed7c3ab2454a9
format: sdf
definition:
 
  Mrv0541 02231215202D          
 
 57 62  0  0  1  0            999 V2000
   19.8000   -6.6747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8000   -7.5409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2437   -7.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2437   -6.6747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5012   -6.2622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6462   -6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9450   -6.2622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3886   -7.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0898   -7.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0898   -6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3886   -6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9450   -5.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5012   -5.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0988   -6.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7911   -7.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6874   -7.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3886   -8.9434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0988   -7.9534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3975   -7.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0988   -8.9434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6874   -9.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6874  -10.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9450   -8.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2437   -9.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2437  -10.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9450  -10.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5425   -8.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   -9.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000  -10.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5425  -10.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9450   -8.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5425   -8.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0988   -6.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6550   -7.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538   -7.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6550   -6.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3975   -9.3559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6963   -8.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3975  -10.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3975   -8.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9951   -9.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963  -10.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963  -11.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0988  -10.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0988  -11.4183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5425  -11.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0988  -12.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   -8.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9450  -11.4183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3886  -11.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3886  -10.5933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2024  -11.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1360  -11.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8835  -11.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8835  -10.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1360  -10.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6496  -11.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  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
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  5 13  1  6  0  0  0
  1 14  1  6  0  0  0
  9 15  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 17 21  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  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 23 31  1  0  0  0  0
 27 32  1  0  0  0  0
  2 33  1  1  0  0  0
 19 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 26 22  2  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 20 40  1  6  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 42 43  1  0  0  0  0
 29 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 30 46  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  6  0  0  0
 28 48  1  0  0  0  0
 26 49  1  0  0  0  0
 50 51  1  0  0  0  0
 22 51  1  0  0  0  0
 52 46  2  0  0  0  0
 49 50  2  0  0  0  0
 50 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01220

> <SMILES>
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C1=C(N=C5C=C(C)C=CN15)C4=C3C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1

> <INCHI_KEY>
InChIKey=NZCRJKRKKOLAOJ-XRCRFVBUSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
82.25598427547271

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
785.352359489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H51N3O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.1^{4,7}.0^{5,35}.0^{26,34}.0^{27,32}]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-13-yl acetate

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.3720907210402435

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
785.8785

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.672458386880839

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6639940668448676

> <JCHEM_PKA_STRONGEST_BASIC>
11.869863824533871

> <JCHEM_POLAR_SURFACE_AREA>
198.37999999999997

> <JCHEM_REFRACTIVITY>
216.6926

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,36-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.1^{4,7}.0^{5,35}.0^{26,34}.0^{27,32}]heptatriaconta-1,3,5(35),9,19,21,25(36),26(34),28,30,32-undecaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01220

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rifaximin

> <SYNONYMS>
Rifamycin L 105; Rifamycin L 105SV; Rifaxidin; Rifaximin; Rifaximina; Rifaximine; Rifaximinum

> <BRANDS>
Normix; Rifacol; Xifaxan; Xifaxsan

$$$$


name: 1221
definition_checksum: 02168476445d610968d8227fa03c1b1e
format: sdf
definition:
1221
  Mrv0541 02231215202D          

 16 17  0  0  1  0            999 V2000
    4.6295   -0.6759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863    0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01221

> <SMILES>
CNC1(CCCCC1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3

> <INCHI_KEY>
InChIKey=YQEZLKZALYSWHR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.969862915889696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
237.092041846

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16ClNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.347302666

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
237.725

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.78330470645551

> <JCHEM_PKA_STRONGEST_BASIC>
7.454261321661874

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
65.55380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01221

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ketamine

> <SYNONYMS>
(±)-ketamine; 2-(2-Chloro-phenyl)-2-methylamino-cyclohexanone; 2-(methylamino)-2-(2-chlorophenyl)cyclohexanone; 2-(o-chlorophenyl)-2-(methylamino)-cyclohexanone; DL-ketamine; NMDA

> <BRANDS>
Ketaject; Ketalar; Ketanest

> <SALTS>
Ketamine hydrochloride

$$$$


definition_checksum: 053890e40ad698b767c9d0d08f0bba9b
format: sdf
definition:
  Mrv0541 04191212172D          

 34 38  0  0  1  0            999 V2000
   13.5340   -5.1807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7464   -5.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0121   -5.8531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0228   -4.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5626   -4.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7392   -6.2485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0418   -5.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -4.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5194   -6.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7923   -5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8031   -4.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7464   -3.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0274   -6.6584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3262   -5.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5293   -4.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7318   -2.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190   -6.2413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0274   -7.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4669   -4.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1946   -4.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963   -6.6477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3118   -7.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9063   -4.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5928   -7.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8843   -6.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5891   -5.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8843   -7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1688   -6.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1688   -7.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4498   -7.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7248   -7.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0129   -5.6517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3046   -7.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2771   -3.6428    0.0000 O   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  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  1  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 17  1  0  0  0  0
 22 24  1  0  0  0  0
 28 29  1  0  0  0  0
  6 31  1  6  0  0  0
 13 32  1  1  0  0  0
 17 33  1  6  0  0  0
  5 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01222

> <SMILES>
[H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
InChIKey=VOVIALXJUBGFJZ-KWVAZRHASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.10869494523938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
430.23553882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H34O6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.733890000333333

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
430.5339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.91260526388513

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.743137811958874

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851415360050529

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
116.10979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
budesonide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01222

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Budesonide

> <BRANDS>
Bidien; Budeson; Budicort; ENTOCORT; Entocort EC; Noex; Pulmicort; Rhinocort; Rhinosol; Spirocort; Uceris 

$$$$


