# compounds

name: 524
definition_checksum: 463a077b2365589d98a7fac2f5a3bc16
format: sdf
definition:
524
  Mrv0541 02231214452D          

 24 26  0  0  1  0            999 V2000
    7.4202    1.2079    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4202   -0.4819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8355    0.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0050   -1.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331   -0.8972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  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
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00524

> <SMILES>
CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)

> <INCHI_KEY>
InChIKey=AQCHWTWZEMGIFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3821730155392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
365.06008979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16ClN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.9435805356666664

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
365.835

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.229213202194755

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.53575874518391

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6406409475674728

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
94.5879

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metolazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00524

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metolazone

> <SYNONYMS>
Metolazon; Metolazona; Métolazone; Metolazonum

> <BRANDS>
Diulo; Diurem; Metadure; Metenix; Metolaz; Metolazone; Metoral; Metoz; Metozone; Mykrox; Pavedal; Zaroxolyn; Zytanix

$$$$


name: 525
definition_checksum: 5924aaebdac672c7df24626e1c9c084d
format: sdf
definition:
525
  Mrv0541 02231214452D          

 22 24  0  0  0  0            999 V2000
    5.2224    0.8107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180   -0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00525

> <SMILES>
CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3

> <INCHI_KEY>
InChIKey=FUSNMLFNXJSCDI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.22480822617392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
307.103084861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17NOS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-N-(3-methylphenyl)-1-(naphthalen-2-yloxy)methanethioamide

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
5.745039567000001

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MASS>
307.409

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.07504048749554171

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
94.92040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolnaftate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00525

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tolnaftate

> <SYNONYMS>
Tolnaftato; Tolnaftatum

> <BRANDS>
Aftate; Dr. Scholl's athlete's foot spray; Genaspor; Lamisil AF; NP-27; Odor Eaters; Pitrex; Separin; Tinactin; Tinaderm; Ting

$$$$


definition_checksum: 4eac56b456648280afd8f5c216048ecc
format: sdf
definition:
  Mrv0541 02231214452D          

 15 17  0  0  0  0            999 V2000
    2.1442   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4297   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6451   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    0.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  8  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7 11  1  0  0  0  0
 11  8  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00526

> <SMILES>
O=C1O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-8H,1-4H2;(H,3,4)(H,5,6);/q-2;;+4/p-2/t5-,6-;;/m1../s1

> <INCHI_KEY>
InChIKey=DWAFYCQODLXJNR-BNTLRKBRSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.28782890841022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
395.044481331

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2O4Pt

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,7aR)-octahydro-2',5'-dioxaspiro[cyclohexa[d]1,3-diaza-2-platinacyclopentane-2,1'-cyclopentane]-3',4'-dione

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
1.7283999999999995

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
395.276

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.880624087066288

> <JCHEM_POLAR_SURFACE_AREA>
76.66

> <JCHEM_REFRACTIVITY>
65.921

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxaliplatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00526

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Oxaliplatin

> <SYNONYMS>
Diaminocyclohexane Oxalatoplatinum; L-OHP; Oxalatoplatin; Oxalatoplatinum

> <BRANDS>
Eloxatin

$$$$


name: 527
definition_checksum: 95cfcf6d89698844bc394d726c361b36
format: sdf
definition:
527
  Mrv0541 02231214452D          

 25 26  0  0  0  0            999 V2000
    3.0790    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -4.3313    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   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00527

> <SMILES>
CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)

> <INCHI_KEY>
InChIKey=PUFQVTATUTYEAL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.77996698487488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
343.225977187

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H29N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.698162542000002

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
343.4632

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.574410406507933

> <JCHEM_PKA_STRONGEST_BASIC>
9.044345732080648

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
102.12100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibucaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00527

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cinchocaine

> <SYNONYMS>
Dibucaine

> <BRANDS>
Cincain; Nupercainal; Nupercaine

> <SALTS>
Cinchocaine hydrochloride

$$$$


name: 528
definition_checksum: d34ccf169451237e523b662e0b230621
format: sdf
definition:
528
  Mrv0541 02231214452D          

 45 48  0  0  1  0            999 V2000
    8.0804   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    2.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3674    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    1.9058    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3 34  1  0  0  0  0
  3 45  1  0  0  0  0
  4 34  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 25  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 20 27  2  0  0  0  0
 20 29  1  0  0  0  0
 21 28  2  0  0  0  0
 21 30  1  0  0  0  0
 22 26  2  0  0  0  0
 22 34  1  0  0  0  0
 24 31  1  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 26 35  1  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
 29 39  2  0  0  0  0
 30 40  2  0  0  0  0
 32 36  1  0  0  0  0
 33 41  2  0  0  0  0
 36 44  2  0  0  0  0
 37 42  2  0  0  0  0
 38 43  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00528

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3

> <INCHI_KEY>
InChIKey=ZDXUKAKRHYTAKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
65.78264561142419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
611.299536059

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H41N3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
6.409816553333332

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MASS>
611.7272

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.36311699921927

> <JCHEM_POLAR_SURFACE_AREA>
113.69

> <JCHEM_REFRACTIVITY>
177.8529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lercanidipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00528

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lercanidipine

> <SYNONYMS>
Lercanidipine

$$$$


definition_checksum: 19af8fde56a65afc566841df5f624da8
format: sdf
definition:
  Mrv0541 02231214452D          

  7  6  0  0  0  0            999 V2000
    2.8075   -0.2615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00529

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

> <INCHI_IDENTIFIER>
InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)

> <INCHI_KEY>
InChIKey=ZJAOAACCNHFJAH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
7.888062129212226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
125.971809718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH3O5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphonoformic acid

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-0.8303841046666666

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MASS>
126.0053

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.497768602888783

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.09567521963130154

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
19.0731

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
foscarnet

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00529

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Foscarnet

> <SYNONYMS>
Carboxyphosphonic acid; Foscarmet; Phosphonoformate; Phosphonoformic acid; Phosphonomethanoic acid

> <BRANDS>
Foscavir; Triapten

> <SALTS>
Foscarnet sodium

$$$$


name: 530
definition_checksum: 9c2c15389d88f61a9012728ac54c195c
format: sdf
definition:
530
  Mrv0541 02231214452D          

 29 31  0  0  0  0            999 V2000
    4.5080    0.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -0.5754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    0.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0891   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0796   -1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083   -0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7892   -2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5180   -1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5084   -1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    4.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7797   -3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7701   -3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  2  0  0  0  0
  7 13  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  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
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 28 29  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00530

> <SMILES>
COCCOC1=C(OCCOC)C=C2C(NC3=CC=CC(=C3)C#C)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)

> <INCHI_KEY>
InChIKey=AAKJLRGGTJKAMG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.481984980674554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
393.168856239

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.2009875863333344

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
393.4357

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.143808891275707

> <JCHEM_PKA_STRONGEST_BASIC>
4.5874862488003805

> <JCHEM_POLAR_SURFACE_AREA>
74.73

> <JCHEM_REFRACTIVITY>
107.78590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erlotinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00530

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Erlotinib

> <SYNONYMS>
OSI-774

> <BRANDS>
Tarceva

> <SALTS>
Erlotinib Hydrochloride

$$$$


name: 531
definition_checksum: 909ddc31263611449b26acf5d87c63b9
format: sdf
definition:
531
  Mrv0541 02231214452D          

 14 14  0  0  1  0            999 V2000
    1.6500   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.2540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.6040    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -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 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00531

> <SMILES>
ClCCN(CCCl)P1(=O)NCCCO1

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

> <INCHI_KEY>
InChIKey=CMSMOCZEIVJLDB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.72239445062275

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

> <ALOGPS_LOGP>
0.76

> <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>
12.776543121426041

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5659085300702769

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
58.47810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclophosphamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00531

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cyclophosphamide

> <SYNONYMS>
(+-)-Cyclophosphamide; (RS)-Cyclophosphamide; Ciclofosfamida; Ciclofosfamide; Cyclophosphamid; Cyclophosphamide; Cyclophosphamide anhydrous; Cyclophosphamidum; Cytophosphane; Ledoxina

> <BRANDS>
Cytoxan; Endoxan; Neosar; Procytox; Revimmune; Sendoxan

$$$$


name: 534
definition_checksum: 8b348c617328db996d4230ebefdc2edc
format: sdf
definition:
534
  Mrv0541 02231214452D          

 11 10  0  0  1  0            999 V2000
    3.1019    0.8631    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    1.6063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    0.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    0.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -0.9442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -1.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  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  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00534

> <SMILES>
COC(CNC(N)=O)C[Hg]Cl

> <INCHI_IDENTIFIER>
InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1

> <INCHI_KEY>
InChIKey=BJFGVYCULWBXKF-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.418085240221338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
368.021530917

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11ClHgN2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(chloromercurio)-2-methoxypropyl]urea

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.8584000000000003

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MASS>
367.2

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.047456708629223

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8296842932802875

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
38.783

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(chloromercurio)-2-methoxypropylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00534

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Chlormerodrin

> <BRANDS>
Mercloran; Ormerdan

$$$$


name: 535
definition_checksum: 19806ae672a074af1b61c8186092af52
format: sdf
definition:
535
  Mrv0541 02231214452D          

 27 29  0  0  1  0            999 V2000
    3.7935   -0.6744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4318   -1.0832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220    1.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345    0.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -2.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220   -0.8499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863   -2.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961   -0.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3398   -0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3398    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3015   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0989   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7389   -1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -0.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 14  9  1  1  0  0  0
  9 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  6  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00535

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

> <INCHI_KEY>
InChIKey=RTXOFQZKPXMALH-GHXIOONMSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.120500243061215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
395.035809931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13N5O5S2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-1.6689880985905483

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
395.414

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.199656742659656

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.743980558998465

> <JCHEM_PKA_STRONGEST_BASIC>
7.447509232164389

> <JCHEM_POLAR_SURFACE_AREA>
158.21

> <JCHEM_REFRACTIVITY>
94.3449

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefdinir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00535

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefdinir

> <SYNONYMS>
Cefdinir; Cefdinirum; CFDN

> <BRANDS>
Cednir; Cefdiel; Cefzon; Duocef; Efdinir; Idinir; Kefnir; Nirocef; Oceph; Omicef; Omnicef; Omnicef R; Palacef; Palcef; Rtist; Samnir; Xi Fu Ni; Zefdinir; Zinir

$$$$


definition_checksum: f49b07ccd54c1098a6a91a0dc8c9e640
format: sdf
definition:
  Mrv0541 02231214452D          

  4  3  0  0  0  0            999 V2000
    3.5219    0.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00536

> <SMILES>
NC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)

> <INCHI_KEY>
InChIKey=ZRALSGWEFCBTJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.570297022100633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
59.048347175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH5N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
guanidine

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-1.236839015

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MASS>
59.0705

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.547900248166645

> <JCHEM_POLAR_SURFACE_AREA>
75.89

> <JCHEM_REFRACTIVITY>
25.858800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00536

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Guanidine

> <SYNONYMS>
Aminomethanamidine; Guanidin; Imidourea; Iminourea

> <SALTS>
Guanidine hydrochloride

$$$$


name: 537
definition_checksum: 4c38fc383d7c5a8f58658403f496728c
format: sdf
definition:
537
  Mrv0541 02231214452D          

 24 27  0  0  0  0            999 V2000
    7.1488    1.2022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -0.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -1.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  2  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00537

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

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

> <INCHI_KEY>
InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.118176211269244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
331.133219662

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18FN3O3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.8145960428525316

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MASS>
331.3415

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.755554705438363

> <JCHEM_PKA_STRONGEST_BASIC>
8.678038228921855

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
87.93939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ciprofloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00537

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ciprofloxacin

> <BRANDS>
Bacquinor; Baycip; Ciflox; Cifloxin; Ciloxan; Ciprinol; Cipro; Ciprobay; Ciprocinol; Ciprodar; Ciproxan; Ciproxin; Flociprin; Proquin; Proquin XR

> <SALTS>
Ciprofloxacin Hydrochloride

$$$$


name: 538
definition_checksum: e11a5295a1a602e054b5dba7478e8491
format: sdf
definition:
538
  Mrv0541 02231214452D          

 36 34  0  0  1  0            999 V2000
    3.3009    2.4751    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    4.0154    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7299    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8734    6.1876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8734    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    6.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5893    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    4.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4458    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0168    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8747    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3037    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 26  1  0  0  0  0
  3 26  2  0  0  0  0
  4 27  2  0  0  0  0
  5 28  2  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
 10 33  1  0  0  0  0
 10 35  1  0  0  0  0
 11 34  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 31  1  0  0  0  0
 16 28  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  CHG  4   1   3   2  -1   6  -1   7  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00538

> <SMILES>
[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3

> <INCHI_KEY>
InChIKey=HBEAOBRDTOXWRZ-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
49.81070451971434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
662.154667866

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H34GdN5O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)({[(2-methoxyethyl)carbamoyl]methyl})amino]ethyl})amino]acetate

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-7.04277960150473

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MASS>
661.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7510176294580537

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3226931897801912

> <JCHEM_PKA_STRONGEST_BASIC>
8.965823908936628

> <JCHEM_POLAR_SURFACE_AREA>
206.77

> <JCHEM_REFRACTIVITY>
154.48539999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium(3+) 2-[bis({2-[(carboxylatomethyl)({[(2-methoxyethyl)carbamoyl]methyl})amino]ethyl})amino]acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00538

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gadoversetamide

> <SYNONYMS>
Gadoversetamid; Gadoversetamida; Gadoversetamide; Gadoversetamidum

> <BRANDS>
OptiMARK

$$$$


name: 539
definition_checksum: f4359c120c56588db626157ed1d25979
format: sdf
definition:
539
  Mrv0541 02231214452D          

 29 31  0  0  0  0            999 V2000
    3.0791    4.1251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6500    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
    3.7935    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.3001    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
    5.2224   -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
    5.2224    2.8876    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
    3.0791    0.8250    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
    3.7935   -2.8876    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
    5.9370    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.0625    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
    1.6500    1.6500    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
    1.6500    0.8250    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
    3.0791   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00539

> <SMILES>
CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-

> <INCHI_KEY>
InChIKey=XFCLJVABOIYOMF-QPLCGJKRSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.489635229995784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.18594223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H28ClNO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
6.269135194999999

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MASS>
405.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.764304427648634

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
133.41050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toremifene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00539

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Toremifene

> <SYNONYMS>
Toremifeno; Toremifenum

> <BRANDS>
Acapodene; Fareston

$$$$


name: 540
definition_checksum: 69bfbbd14260686225423fe4c17cd125
format: sdf
definition:
540
  Mrv0541 02231214452D          

 20 22  0  0  0  0            999 V2000
    2.5991   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    0.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00540

> <SMILES>
CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3

> <INCHI_KEY>
InChIKey=PHVGLTMQBUFIQQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.87459039075684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
263.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.426486977666667

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MASS>
263.3767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.471608936862953

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
96.21250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nortriptyline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00540

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nortriptyline

> <SYNONYMS>
Demethylamitriptyline; Desmethylamitriptyline

> <BRANDS>
Allegron; Aventyl; Noritren; Norpress; Nortrilen; Pamelor; Sensoval

> <SALTS>
Nortriptyline Hydrochloride

$$$$


name: 541
definition_checksum: 9136b66d16d100e84e7deea1a5522506
format: sdf
definition:
541
  Mrv0541 02231214452D          

 63 71  0  0  1  0            999 V2000
    5.6185   -3.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -2.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773   -2.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059   -3.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551   -1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488    1.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6806   -4.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    0.2818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    0.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718    3.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -2.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573   -1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815    4.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    1.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870   -1.7007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3710   -2.2738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6093   -3.0073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6413   -1.8611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5693   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3637   -3.1676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1647   -0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -1.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642   -3.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933   -3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -2.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -3.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    1.6969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8735   -4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094    2.6514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8784    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3215   -5.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905   -3.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315    3.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    3.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    2.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472    3.9219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4418    4.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    3.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    4.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5558    1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844    4.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    3.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    5.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -1.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869   -1.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7591    3.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  6  0  0  0
  1 37  1  0  0  0  0
 19  2  1  6  0  0  0
  3 29  1  0  0  0  0
  3 43  1  0  0  0  0
  4 29  2  0  0  0  0
  5 33  2  0  0  0  0
  6 35  1  0  0  0  0
  6 52  1  0  0  0  0
  7 37  2  0  0  0  0
  8 41  1  0  0  0  0
  8 58  1  0  0  0  0
  9 41  2  0  0  0  0
 47 10  1  1  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 12 33  1  0  0  0  0
 13 45  1  0  0  0  0
 13 48  1  0  0  0  0
 13 50  1  0  0  0  0
 14 39  1  0  0  0  0
 14 53  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  6  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 61  1  1  0  0  0
 17 21  1  0  0  0  0
 17 24  1  1  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 62  1  6  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 30  2  0  0  0  0
 24 31  1  0  0  0  0
 25 28  2  0  0  0  0
 26 32  2  0  0  0  0
 27 28  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 41  1  1  0  0  0
 37 42  1  0  0  0  0
 38 40  1  0  0  0  0
 39 46  2  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 63  1  1  0  0  0
 44 47  1  0  0  0  0
 46 49  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 54  1  0  0  0  0
 49 50  1  0  0  0  0
 51 53  1  0  0  0  0
 51 55  2  0  0  0  0
 53 56  2  0  0  0  0
 54 57  1  0  0  0  0
 55 59  1  0  0  0  0
 56 60  1  0  0  0  0
 59 60  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00541

> <SMILES>
[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1

> <INCHI_KEY>
InChIKey=OGWKCGZFUXNPDA-XQKSVPLYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
88.58705315627984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
824.399644032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H56N4O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.128179157333334

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
824.9576

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.405141780055722

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.849017536198744

> <JCHEM_PKA_STRONGEST_BASIC>
8.662524172947244

> <JCHEM_POLAR_SURFACE_AREA>
171.17000000000002

> <JCHEM_REFRACTIVITY>
221.48039999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vincristine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00541

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Vincristine

> <SYNONYMS>
22-Oxovincaleukoblastin; Leurocristine; Vincristin; Vincristina; Vincristinum

> <BRANDS>
Alcavixin; Alcrist; Citomid; Cytocristin; Marqibo; Oncocristin; Oncovin; Oncrivin; Sindovin; Tevacristin; Vinces; Vincrisin; Vincristin; Vincrisul; Vinlon; Vinracine

> <SALTS>
Vincristine Sulfate

$$$$


name: 542
definition_checksum: d374c6fc1246ae2141116a89a9677f6f
format: sdf
definition:
542
  Mrv0541 02231214452D          

 31 33  0  0  1  0            999 V2000
    6.8311   -1.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    2.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862    1.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9012   -2.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791   -1.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703    0.1822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -2.0105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -0.5611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6874   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055    0.8639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0268   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565   -2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882   -2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -3.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -3.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -3.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561   -2.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567    3.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    3.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
  8  6  1  6  0  0  0
 11  6  1  1  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 17 24  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00542

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=XPCFTKFZXHTYIP-PMACEKPBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.976843104597954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
424.199822016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H28N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3S)-3-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.5374391462736676

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
424.4895

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.005407018196596

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.527080154177802

> <JCHEM_PKA_STRONGEST_BASIC>
5.35940127465019

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
115.22790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benazepril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00542

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Benazepril

> <SYNONYMS>
Benazeprilum

> <BRANDS>
Briem; Cibacen; Cibacene; Lotensin

> <SALTS>
Benazepril Hydrochloride

$$$$


name: 543
definition_checksum: 5f0939b6ab04d1fa2fb0c1d35bb3a0e3
format: sdf
definition:
543
  Mrv0541 02231214452D          

 22 25  0  0  0  0            999 V2000
    1.5842   -0.9947    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6236   -2.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    0.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967    1.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197   -0.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373   -1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -2.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9334   -2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7236   -2.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00543

> <SMILES>
ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2

> <INCHI_KEY>
InChIKey=QWGDMFLQWFTERH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.81716403494525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
313.098189856

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16ClN3O

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.077554494666667

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
313.781

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.825946769984718

> <JCHEM_POLAR_SURFACE_AREA>
36.86

> <JCHEM_REFRACTIVITY>
89.81640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00543

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amoxapine

> <SYNONYMS>
Amoxapin; Amoxapina; Amoxapinum; Amoxepine

> <BRANDS>
Adisen; Amolife; Amoxan; Asendin; Asendis; Défanyl; Demolox; Oxamine; Oxcap

$$$$


name: 544
definition_checksum: cc14283bb7fa3b7e5073998b0b3bf5cd
format: sdf
definition:
544
  Mrv0541 02231214452D          

  9  9  0  0  0  0            999 V2000
    4.5080    1.0808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00544

> <SMILES>
FC1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

> <INCHI_KEY>
InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.459437340468295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
130.017855555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H3FN2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.6558480899999999

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
130.0772

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.023248133002948

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.762457313361896

> <JCHEM_PKA_STRONGEST_BASIC>
-7.97367679819375

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
26.1722

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorouracil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00544

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluorouracil

> <SYNONYMS>
5-Fluorouracil; 5-Fluracil; 5-FU; Fluoro Uracil; Fluouracil; FU

> <BRANDS>
Adrucil; Carac; Carzonal; Efudex; Efudix; Efurix; Fluoroplex; Ftoruracil

$$$$


name: 545
definition_checksum: edcea3aa5d2b707c174dbb25b3bdf725
format: sdf
definition:
545
  Mrv0541 02231214452D          

 13 13  0  0  0  0            999 V2000
    3.0791    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -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
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    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
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00545

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1

> <INCHI_KEY>
InChIKey=RVOLLAQWKVFTGE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.381806034944322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
181.09770267

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H13N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(dimethylcarbamoyl)oxy]-1-methylpyridin-1-ium

> <ALOGPS_LOGP>
-3.13

> <JCHEM_LOGP>
-3.4667273988050784

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
181.2117

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.52682691549042

> <JCHEM_POLAR_SURFACE_AREA>
33.42

> <JCHEM_REFRACTIVITY>
49.659

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridostigmine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00545

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pyridostigmine

> <SYNONYMS>
Bromure de Pyridostigmine; Bromuro de piridostigmina; Pyridostigmin bromid; Pyridostigmini Bromidum

> <BRANDS>
Amiasten; Amygra; Antilon; Astinon; Kalymin; Kalymin forte; Kalymin N; Kalymin retard; Meshanon60; Mestinon; Mestinon retard; Mestinon-SR; Myestin; Pyridostigmine Bromide; Pyrimine; Regonol

> <SALTS>
Pyridostigmine Bromide

$$$$


name: 546
definition_checksum: 44d35c550143028052f7bcf7d8076b1e
format: sdf
definition:
546
  Mrv0541 02231214452D          

 25 28  0  0  0  0            999 V2000
    1.6500    0.4541    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -2.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    1.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -1.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -0.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    1.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    3.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  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  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>
DB00546

> <SMILES>
CN(C)CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3

> <INCHI_KEY>
InChIKey=GJSLOMWRLALDCT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.153075062888746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
351.125073308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18ClN5

> <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-hexaen-3-yl}methyl)dimethylamine

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.2406999999999995

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
351.833

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384145210894495

> <JCHEM_PKA_STRONGEST_BASIC>
6.658641192163124

> <JCHEM_POLAR_SURFACE_AREA>
46.31

> <JCHEM_REFRACTIVITY>
112.308

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adinazolam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00546

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Adinazolam

> <SYNONYMS>
Adinazolamum

> <BRANDS>
Deracyn

$$$$


name: 547
definition_checksum: f1f07462e03574d1e9a8e03c8ba28a7a
format: sdf
definition:
547
  Mrv0541 02231214462D          

 29 32  0  0  1  0            999 V2000
    4.1400    0.0373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    1.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    2.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.2303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0994   -0.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.0072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6704   -0.5947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8800    0.4817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8800   -0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614   -0.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6704    0.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9196   -1.0129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1865   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 14  2  1  1  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  1  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  6  0  0  0
 15 19  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00547

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1

> <INCHI_KEY>
InChIKey=VWVSBHGCDBMOOT-IIEHVVJPSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09183767507146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
376.204987621

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29FO4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.3510410726666664

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
376.4617

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.06949284342814

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.44016062552743

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2955026443001634

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
101.16989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desoximetasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00547

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Desoximetasone

> <SYNONYMS>
Desoximetason; Desoximetasona; Désoximétasone; Desoximetasonum; Desoxymethasone

> <BRANDS>
Esperson; Flubason; Topicort; Topicort LP; Topisolon

$$$$


name: 548
definition_checksum: ac0374f2cabfeebe4d9c34f634c07b6c
format: sdf
definition:
548
  Mrv0541 02231214462D          

 13 12  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00548

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
InChIKey=BDJRBEYXGGNYIS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.50495367840772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
188.104859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
nonanedioic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.8243603576666663

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
188.2209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.9803358868575005

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.147810514884144

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
46.542

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azelaic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00548

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Azelaic Acid

> <SYNONYMS>
Acide azélaïque; Ácido azelaico; Acidum acelaicum; Anchoic acid; Azelainsäure; Lepargylic acid; Nonandisäure

> <BRANDS>
Acne-Derm; Acnean; Acnederm; Acnesafe; Aknoren; Ami; Arbonid; Azelex; Finacea; Finevin; Skinoren; Zumilin

$$$$


name: 549
definition_checksum: 51b3b30b6b54eaff03a0e3cd4af39d5c
format: sdf
definition:
549
  Mrv0541 02231214462D          

 41 45  0  0  0  0            999 V2000
   12.5724    1.7033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922    1.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0598    0.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    0.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4023    2.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233   -2.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7651    1.5332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5049   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   -2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3432    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6379   -0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1505    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4452   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5088    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3796    1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9307    1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6360    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7380    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6743    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4433    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9942    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 28  1  0  0  0  0
  4 36  1  0  0  0  0
  5 33  2  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 27  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00549

> <SMILES>
COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)

> <INCHI_KEY>
InChIKey=YEEZWCHGZNKEEK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
62.06178485664529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
575.209006493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H33N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclopentyl N-{3-[(2-methoxy-4-{[(2-methylbenzene)sulfonyl]carbamoyl}phenyl)methyl]-1-methyl-1H-indol-5-yl}carbamate

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
6.403744909

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MASS>
575.675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.933285317986634

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2852968683587545

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0817440806037872

> <JCHEM_POLAR_SURFACE_AREA>
115.73000000000002

> <JCHEM_REFRACTIVITY>
158.57689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methylindol-5-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00549

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Zafirlukast

> <SYNONYMS>
ICI-204,219

> <BRANDS>
Accolate

$$$$


name: 550
definition_checksum: bb940099f89ee09d6d56e893a2aec245
format: sdf
definition:
550
  Mrv0541 02231214462D          

 11 11  0  0  0  0            999 V2000
    5.9370   -0.9818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00550

> <SMILES>
CCCC1=CC(=O)NC(=S)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)

> <INCHI_KEY>
InChIKey=KNAHARQHSZJURB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.793220385184945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
170.051383642

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.203742354333333

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
170.232

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.893749311332634

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.08944250085549

> <JCHEM_PKA_STRONGEST_BASIC>
-2.655291893290601

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
48.90429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylthiouracil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00550

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Propylthiouracil

> <SYNONYMS>
Propiltiouracilo; Propylthiouracil; Propylthiouracile; Propylthiouracilum

> <BRANDS>
Antiroid; Propil; Propilracil; Propycil; Propyl-Thyracil; Propylthiouracil; Proracyl; Prothiucil; Prothuril; PTU; Thiuragyl; Thyrosan; Tiotil; Tirostat; Uracil

$$$$


definition_checksum: 27bc24b99ece8f4207211b8205524f35
format: sdf
definition:
  Mrv0541 02231214462D          

  5  4  0  0  0  0            999 V2000
    2.0930    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00551

> <SMILES>
CC(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)

> <INCHI_KEY>
InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.603745685886922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
75.032028409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxyacetamide

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.0334700553333331

> <ALOGPS_LOGS>
0.83

> <JCHEM_MASS>
75.0666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.377702380221294

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.943521799436219

> <JCHEM_PKA_STRONGEST_BASIC>
-5.447093399828362

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
16.2305

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetohydroxamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00551

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acetohydroxamic Acid

> <SYNONYMS>
Acethydroxamsaure; Acetic acid, oxime; Acetohydroximic acid; Acetylhydroxamic acid; AHA; Cetohyroxamic acid; Methylhydroxamic acid; N-Hydroxyacetamide

> <BRANDS>
Lithostat

$$$$


definition_checksum: 406d56e07f239fb1ff41111dae8ae7a4
format: sdf
definition:
 
  Mrv0541 02231214462D          
 
 19 21  0  0  1  0            999 V2000
   14.7813   -9.8538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5328  -10.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1188   -9.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563   -9.8538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7047  -10.6405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2079  -11.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6696   -9.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5040   -8.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680   -9.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1884  -10.9914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1999  -10.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8195   -9.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7087   -9.7702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8780  -11.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0258  -10.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6882  -11.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5940   -8.8331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324   -8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1854   -9.0806    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 12  2  0  0  0  0
 14 16  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 19  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00552

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1

> <INCHI_KEY>
InChIKey=FPVKHBSQESCIEP-JQCXWYLXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.44050089223065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
268.11715502

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,6H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-2.0163910279999997

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
268.2691

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.947628022011795

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.062051268906174

> <JCHEM_PKA_STRONGEST_BASIC>
8.32598891305454

> <JCHEM_POLAR_SURFACE_AREA>
112.13

> <JCHEM_REFRACTIVITY>
64.9814

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00552

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pentostatin

> <SYNONYMS>
Co-vidarabine; Pentostatin; Pentostatina; Pentostatine; Pentostatinum

> <BRANDS>
Nipent

$$$$


name: 553
definition_checksum: 73e7063693c6b694434f613cc572571b
format: sdf
definition:
553
  Mrv0541 02231214462D          

 16 18  0  0  0  0            999 V2000
    6.0575    0.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  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
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00553

> <SMILES>
COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

> <INCHI_KEY>
InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.978883414920787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
216.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methoxy-2H-furo[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.7848117503333332

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
216.1895

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4541334773852497

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
56.852900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxsalen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00553

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methoxsalen

> <SYNONYMS>
Ammoidin; Methoxsalen; Méthoxsalène; Xanthotoxin

> <BRANDS>
Deltasoralen; Meladinine; Oxsoralen; Oxsoralen-Ultra; Uvadex

$$$$


definition_checksum: 5661a662e522305da2f49fbb35467ed0
format: sdf
definition:
  Mrv0541 04191212132D          

 23 25  0  0  0  0            999 V2000
   -3.4179    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.4714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    2.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    3.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    3.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -1.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -1.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  2  0  0  0  0
  7 22  2  0  0  0  0
  7 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00554

> <SMILES>
CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)

> <INCHI_KEY>
InChIKey=QYSPLQLAKJAUJT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.27132005937933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
331.062676609

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1$l^{6},2-benzothiazine-3-carboxamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
0.5998838320211013

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
331.346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.734046266182963

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.760423459469111

> <JCHEM_PKA_STRONGEST_BASIC>
3.792497901770875

> <JCHEM_POLAR_SURFACE_AREA>
99.6

> <JCHEM_REFRACTIVITY>
87.0435

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piroxicam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00554

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Piroxicam

> <SYNONYMS>
Pyroxycam

> <BRANDS>
Bruxicam; Dolonex; Erazon; Feldene; Geldène; Improntal; Roxam; Roxiden; Sasulen; Solocalm; Trast

$$$$


name: 555
definition_checksum: 79bc6533a4a1e8178214a9ab0eb094bc
format: sdf
definition:
555
  Mrv0541 02231214462D          

 16 17  0  0  0  0            999 V2000
    4.9509    0.9529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00555

> <SMILES>
NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)

> <INCHI_KEY>
InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.10429797036266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
255.007850663

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7Cl2N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.9265221886666666

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
256.091

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.21539181005468

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.97924095981977

> <JCHEM_PKA_STRONGEST_BASIC>
5.874296269611684

> <JCHEM_POLAR_SURFACE_AREA>
90.71

> <JCHEM_REFRACTIVITY>
66.61970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lamotrigine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00555

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lamotrigine

> <SYNONYMS>
Lamotrigina; Lamotrigine; Lamotriginum

> <BRANDS>
Convulsan; Crisomet; Dafex; Daksol; Danoptin; Dezepil; Elmendos; Epilepax; Epimil; Epiral; Epitec; Epitrigine; Labileno; Lambipol; Lamect; Lameptil; Lameptil S; Lametec; Lamez; Lamictal; Lamictal CD; Lamictal XR; Lamictin; Lamotrix; Larig; Medotrigin; Mogine; Trimolep; Trogine; Xebarin

$$$$


definition_checksum: 594892df297d8636087977e5ccaf3d76
format: sdf
definition:
  Mrv0541 03191312282D          
 
 11 10  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  1  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  3 10  1  0  0  0  0
  2  3  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00556

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

> <INCHI_IDENTIFIER>
InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11

> <INCHI_KEY>
InChIKey=QYSGYZVSCZSLHT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.095292017715581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
187.98722564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3F8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octafluoropropane

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.7823601316666666

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
188.0193

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
17.5372

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
definity

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00556

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Perflutren

> <SYNONYMS>
Octafluoropropane; Octafluorpropan; Perfluoropropane

> <BRANDS>
Definity

$$$$


name: 557
definition_checksum: 1b17ce8fc69e5170a0dc4ec771c6a8a9
format: sdf
definition:
557
  Mrv0541 02231214462D          

 26 28  0  0  1  0            999 V2000
    1.6500   -4.1746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  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  9  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00557

> <SMILES>
OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2

> <INCHI_KEY>
InChIKey=ZQDWXGKKHFNSQK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.985323357132714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
374.176105825

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethan-1-ol

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.4129695053333338

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
374.904

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121227712832777

> <JCHEM_PKA_STRONGEST_BASIC>
7.817691974573146

> <JCHEM_POLAR_SURFACE_AREA>
35.940000000000005

> <JCHEM_REFRACTIVITY>
107.07420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyzine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00557

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydroxyzine

> <SYNONYMS>
Hidroxizina; Hydroksyzyny; Hydroxine; Hydroxizine; Hydroxizinum; Hydroxycine; Hydroxyzin; Hydroxyzinum

> <BRANDS>
Atarax; Hyzine; Masmoran; Rezine; Vistaject-50; Vistaril; Vistazine

> <SALTS>
Hydroxyzine hydrochloride; Hydroxyzine pamoate

$$$$


name: 558
definition_checksum: 8e05a3b1fee33a64f5ff2c772b20459b
format: sdf
definition:
558
  Mrv0541 02231214462D          

 24 24  0  0  1  0            999 V2000
    4.9509   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    0.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -0.0743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
 14  2  1  1  0  0  0
 16  3  1  6  0  0  0
  4 19  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
 13  8  1  6  0  0  0
  8 20  1  0  0  0  0
 15  9  1  1  0  0  0
  9 22  2  0  0  0  0
 10 22  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00558

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1

> <INCHI_KEY>
InChIKey=ARAIBEBZBOPLMB-UFGQHTETSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
31.239618997916516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
332.133199014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H20N4O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-4-[(diaminomethylidene)amino]-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-5.827718904459089

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
332.3098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.792990691849301

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.253616213833814

> <JCHEM_PKA_STRONGEST_BASIC>
11.933899630682804

> <JCHEM_POLAR_SURFACE_AREA>
200.72000000000003

> <JCHEM_REFRACTIVITY>
76.19000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zanamivir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00558

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Zanamivir

> <BRANDS>
Relenza

$$$$


name: 559
definition_checksum: ca1b7cad7bbfc249126d330b325fd06a
format: sdf
definition:
559
  Mrv0541 02231214462D          

 39 42  0  0  0  0            999 V2000
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    6.3495    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2224    1.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.2919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
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 10 25  2  0  0  0  0
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 11 28  2  0  0  0  0
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 13 14  1  0  0  0  0
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 14 18  2  0  0  0  0
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 23 24  2  0  0  0  0
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 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00559

> <SMILES>
COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)

> <INCHI_KEY>
InChIKey=GJPICJJJRGTNOD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
57.885321642011014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
551.183854375

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H29N5O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.941747168000001

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
551.614

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.098839159321948

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.795967211163311

> <JCHEM_PKA_STRONGEST_BASIC>
-0.42784343298886884

> <JCHEM_POLAR_SURFACE_AREA>
145.65000000000003

> <JCHEM_REFRACTIVITY>
166.65719999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bosentan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00559

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bosentan

> <BRANDS>
Tracleer

$$$$


definition_checksum: aca4e33c25e65540293331fe7fb2a185
format: sdf
definition:
 
  Mrv0541 02231214462D          
 
 44 47  0  0  1  0            999 V2000
   13.2848  -10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2848  -11.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0019  -11.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0019   -9.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7150  -10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7116  -11.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4253  -11.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4323   -9.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1460  -10.3537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1799  -11.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8486  -11.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8634   -9.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5692  -10.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5574  -11.1897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2650  -11.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9843  -11.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9962  -10.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2886   -9.9632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5693  -11.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578  -11.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1425  -11.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4268  -11.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7115  -11.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8573  -10.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7175   -9.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3005   -9.1376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0218   -8.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0038  -12.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1151  -12.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5495  -12.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620   -9.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1389   -9.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0354   -9.1072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7469   -8.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3159   -8.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
  4  1  1  0  0  0  0
 20 21  1  0  0  0  0
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  1  2  2  0  0  0  0
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  9 10  1  0  0  0  0
 20 24  2  0  0  0  0
 10 11  2  0  0  0  0
 17 25  1  0  0  0  0
 11 14  1  0  0  0  0
 16 26  1  0  0  0  0
 13 12  1  0  0  0  0
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 12  9  1  0  0  0  0
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  2  3  1  0  0  0  0
 18 29  1  6  0  0  0
  3  6  2  0  0  0  0
 29 30  1  0  0  0  0
  5  6  1  0  0  0  0
 29 31  1  0  0  0  0
  6  7  1  0  0  0  0
  7 32  2  0  0  0  0
  7 10  1  0  0  0  0
 11 33  1  0  0  0  0
  9  8  1  0  0  0  0
 15 34  2  0  0  0  0
 13 14  1  0  0  0  0
  3 35  1  0  0  0  0
 14 15  1  0  0  0  0
 23 36  1  0  0  0  0
 15 16  1  0  0  0  0
 23 37  1  0  0  0  0
 16 17  2  0  0  0  0
 23 38  1  0  0  0  0
 17 18  1  0  0  0  0
 14 39  1  6  0  0  0
 18 13  1  0  0  0  0
 13 40  1  6  0  0  0
  8  5  1  0  0  0  0
  9 41  1  6  0  0  0
  4 42  1  0  0  0  0
  2 19  1  0  0  0  0
 42 43  1  0  0  0  0
  5  4  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00560

> <SMILES>
[H][C@@]12CC3=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1

> <INCHI_KEY>
InChIKey=FPZLLRFZJZRHSY-HJYUBDRYSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
61.77099990875321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
585.279863249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H39N5O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aR,12aS)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-5.147120985493273

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
585.6487

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.017413502398503

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.25205672085714514

> <JCHEM_PKA_STRONGEST_BASIC>
8.761190986995604

> <JCHEM_POLAR_SURFACE_AREA>
205.75999999999996

> <JCHEM_REFRACTIVITY>
159.34309999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tigecycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00560

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tigecycline

> <SYNONYMS>
Tigeciclina; Tigecycline; Tigecyclinum

> <BRANDS>
Tygacil

$$$$


name: 561
definition_checksum: c4871835b732a59883556a818d55b152
format: sdf
definition:
561
  Mrv0541 02231214462D          

 28 31  0  0  1  0            999 V2000
    3.0614    1.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863   -2.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7164   -1.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010    0.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4110   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9749   -0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2280    2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658   -2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218   -1.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  2  0  0  0  0
 17 26  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  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>
DB00561

> <SMILES>
CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3

> <INCHI_KEY>
InChIKey=XFDJYSQDBULQSI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.02486651302998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
378.230728214

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H30N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.2305922049999993

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MASS>
378.5072

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.231809795494959

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
112.85080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-doxapram

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00561

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Doxapram

> <SYNONYMS>
Doxapram; Doxapramum

> <BRANDS>
Caropram; Dai Er Song; Dopram; Jia Su Lun; Stimulex; Ze Lun

> <SALTS>
Doxapram Hydrochloride

$$$$


name: 562
definition_checksum: f2ef7563d37acfbd1d7507d87d78fd2c
format: sdf
definition:
562
  Mrv0541 02231214462D          

 26 28  0  0  0  0            999 V2000
    9.5636    1.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636   -0.6273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9789    0.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1484   -1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.0426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2765   -1.0426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  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 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00562

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C2NC(CSCC3=CC=CC=C3)=NS(=O)(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)

> <INCHI_KEY>
InChIKey=NDTSRXAMMQDVSW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.497834142841306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
430.983495728

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14ClN3O4S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(benzylsulfanyl)methyl]-6-chloro-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.8407870076666661

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
431.937

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.331303545721813

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.766787375197374

> <JCHEM_PKA_STRONGEST_BASIC>
1.2487234919688748

> <JCHEM_POLAR_SURFACE_AREA>
118.69

> <JCHEM_REFRACTIVITY>
104.14070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzthiazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00562

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Benzthiazide

> <SYNONYMS>
Benzothiazide; Benzotiazida; Benzthiazid; Benzthiazidum; Benztiazide

> <BRANDS>
Aquatag; Dihydrex; Diucen; Edemax; Exna; Foven

$$$$


name: 563
definition_checksum: db5b57527a48db7d5a983603ada0f681
format: sdf
definition:
563
  Mrv0541 02231214462D          

 33 35  0  0  1  0            999 V2000
   12.8598   -0.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988   -1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1501    1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8502   -2.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4213   -2.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180    0.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    1.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    2.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4309   -0.2231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4277   -1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1406   -1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2890    0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469    0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1536    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1374   -2.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
 14  7  1  6  0  0  0
  7 20  1  0  0  0  0
  8 26  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 31  2  0  0  0  0
 10 31  1  0  0  0  0
 10 33  2  0  0  0  0
 11 32  2  0  0  0  0
 11 33  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 28  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00563

> <SMILES>
CN(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.54465846549213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
454.171315854

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N8O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-0.5045572642867359

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
454.4393

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.142020264150471

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4097751661593594

> <JCHEM_PKA_STRONGEST_BASIC>
2.8060638406069858

> <JCHEM_POLAR_SURFACE_AREA>
210.53999999999996

> <JCHEM_REFRACTIVITY>
119.2108

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methotrexate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00563

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methotrexate

> <SYNONYMS>
4-amino-10-methylfolic acid; Amethopterin; Methotrexat; Méthotrexate; Methotrexatum; Metotrexato; MTX

> <BRANDS>
Abitrexate; Alltrex; Artrait; Atrexel; Bendatrexat; Carditrex; Dermotrex; Ebetrex; Emtexate; Ledertrexate; Maxtrex; Meisusheng; Mexate; Otrexup; Rheumatrex; Trexall; Trexan; Zexate

> <SALTS>
Methotrexate Sodium

$$$$


name: 564
definition_checksum: 2783863126e187ab086af3c7d4a1e6c8
format: sdf
definition:
564
  Mrv0541 02231214462D          

 18 20  0  0  0  0            999 V2000
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    3.8677   -0.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -1.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2637    1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5580   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  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
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00564

> <SMILES>
NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)

> <INCHI_KEY>
InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.00249084101828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
236.094963016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carboxamide

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.7660303863333335

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
236.2686

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.958359453242029

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7540181335527305

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
71.88800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tegretol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00564

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Carbamazepine

> <SYNONYMS>
5-Carbamoyl-5H-dibenz(b,f)azepine; Carbamazepin; Carbamazepina; Carbamazépine; Carbamazepinum; CBZ

> <BRANDS>
Actebral; Anleptic; Biston; Carbamat; Carbatrol; Epitol; Equetro; Neurotop; TEGretol; Tégrétol; TEGretol Chewtabs; TEGretol-CR; TEGretol-XR; Teril; Timonil; Versitol; Versizur

$$$$


name: 565
definition_checksum: a80ac25e553a5a6fdc893253443f8199
format: sdf
definition:
565
  Mrv0541 02231214462D          

 87 92  0  0  1  0            999 V2000
    1.1575   10.9118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4194   18.8370    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289   12.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7064    4.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924   13.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7064    5.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8919    8.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6045    5.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6544    7.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6045    4.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5589   12.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2230    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   11.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6519    1.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   11.7368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.4194   19.6620    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9825   10.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   10.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2444   18.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5944   18.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4168    9.5695    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
   18.0795    4.5680    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    8.7024    9.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7940    4.1555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1313    9.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0795    5.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8293    8.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2545    4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5085    4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1313   10.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7940    5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043    8.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6670    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4168   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5085    5.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6544    8.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8420    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9516   11.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2460    4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    9.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5085    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4300   12.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2460    5.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449   12.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9935    4.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892   12.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9935    5.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669    8.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0170    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   10.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5085    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5589    9.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2230    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5589   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2230    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444    9.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9375    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444   10.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9375    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3044    7.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7795    5.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1294    7.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3669    6.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2257   13.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4225    4.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5419    6.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   13.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7033    6.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444   12.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5085    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154   10.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6519    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   10.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4194   18.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    9.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1340   17.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    9.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7049   17.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    8.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1340   16.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    8.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7049   16.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    8.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4194   16.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  2  0  0  0  0
  1 18  2  0  0  0  0
  1 76  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  2  0  0  0  0
  2 20  2  0  0  0  0
  2 77  1  0  0  0  0
  3 47  1  0  0  0  0
  3 67  1  0  0  0  0
  4 48  1  0  0  0  0
  4 68  1  0  0  0  0
  5 49  1  0  0  0  0
  5 70  1  0  0  0  0
  6 50  1  0  0  0  0
  6 71  1  0  0  0  0
  7 51  1  0  0  0  0
  7 63  1  0  0  0  0
  8 52  1  0  0  0  0
  8 64  1  0  0  0  0
  9 51  2  0  0  0  0
 10 52  2  0  0  0  0
 11 57  1  0  0  0  0
 11 72  1  0  0  0  0
 12 58  1  0  0  0  0
 12 73  1  0  0  0  0
 13 61  1  0  0  0  0
 13 74  1  0  0  0  0
 14 62  1  0  0  0  0
 14 75  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 21 33  1  1  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 28  1  0  0  0  0
 22 34  1  6  0  0  0
 23 29  1  0  0  0  0
 23 35  1  6  0  0  0
 24 30  1  0  0  0  0
 24 36  1  1  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 37  1  0  0  0  0
 29 41  2  0  0  0  0
 30 38  1  0  0  0  0
 30 42  2  0  0  0  0
 31 37  1  0  0  0  0
 32 38  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 51  1  0  0  0  0
 40 52  1  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 53  2  0  0  0  0
 43 55  1  0  0  0  0
 44 54  2  0  0  0  0
 44 56  1  0  0  0  0
 45 49  1  0  0  0  0
 46 50  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  2  0  0  0  0
 53 57  1  0  0  0  0
 54 58  1  0  0  0  0
 55 59  2  0  0  0  0
 56 60  2  0  0  0  0
 57 61  2  0  0  0  0
 58 62  2  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 63 65  1  0  0  0  0
 64 66  1  0  0  0  0
 65 69  1  0  0  0  0
 66 69  1  0  0  0  0
 76 78  2  0  0  0  0
 76 80  1  0  0  0  0
 77 79  2  0  0  0  0
 77 81  1  0  0  0  0
 78 82  1  0  0  0  0
 79 83  1  0  0  0  0
 80 84  2  0  0  0  0
 81 85  2  0  0  0  0
 82 86  2  0  0  0  0
 83 87  2  0  0  0  0
 84 86  1  0  0  0  0
 85 87  1  0  0  0  0
M  CHG  4  15  -1  16  -1  21   1  22   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00565

> <SMILES>
[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C1=CC=CC=C1.COC1=C(OC)C=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCC3=CC(OC)=C(OC)C=C3[C@H]2CC2=CC(OC)=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1

> <INCHI_KEY>
InChIKey=XXZSQOVSEBAPGS-DONVQRBFSA-L

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
105.54862065626298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
1242.50040521

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C65H82N2O18S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium dibenzenesulfonate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
-0.9590320619434906

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MASS>
1243.479

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.618566918135095

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.016506926807132

> <JCHEM_PKA_STRONGEST_BASIC>
-4.114322707937125

> <JCHEM_POLAR_SURFACE_AREA>
126.44000000000003

> <JCHEM_REFRACTIVITY>
280.6771999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-(3-{[5-({3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl}oxy)pentyl]oxy}-3-oxopropyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium dibenzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00565

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cisatracurium Besylate

> <SYNONYMS>
Besilate de cisatracurium; Besilato de cisatracurio; Cisatracurii besilas; Cisatracurium-Kation

> <BRANDS>
Nimbex; Nimbex Forte; Nimbium

$$$$


name: 566
definition_checksum: 37be4f0abfa1d7a854a30190add91789
format: sdf
definition:
566
  Mrv0541 02231214462D          

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

> <DATABASE_ID>
DB00566

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)

> <INCHI_KEY>
InChIKey=ACTRVOBWPAIOHC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.4676630169322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
181.97075006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-disulfanylbutanedioic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.25882704599999995

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
182.218

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.44874638068228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3712346491431497

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
38.46740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succimer

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00566

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Succimer

> <BRANDS>
CHEMET

$$$$


name: 567
definition_checksum: 976cc73d4df4c2c1121714c1dfdc17fb
format: sdf
definition:
567
  Mrv0541 02231214462D          

 25 27  0  0  1  0            999 V2000
    3.0790   -0.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -1.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717   -2.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6253   -0.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6253    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5869   -1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3842   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994   -0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7637   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 10  7  1  1  0  0  0
  7 15  1  0  0  0  0
 18  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 25  1  6  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00567

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1

> <INCHI_KEY>
InChIKey=ZAIPMKNFIOOWCQ-UEKVPHQBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.517372137229785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
347.093976737

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17N3O4S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-2.145040938549694

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
347.389

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.912251938144717

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4520106778278037

> <JCHEM_PKA_STRONGEST_BASIC>
7.438374274238598

> <JCHEM_POLAR_SURFACE_AREA>
112.72999999999999

> <JCHEM_REFRACTIVITY>
88.97360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalexin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00567

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cephalexin

> <SYNONYMS>
Cefalexin; Cefalexina; Céfalexine; Cefalexinum; Céphalexine; CEX

> <BRANDS>
Alcephin; Alexin; Alsporin; Cefadin; Cefalin; Ceforal; Cefovit; Celexin; Cephin; Ceporexin; Felexin; Ibilex; Keflex; Keforal; L-Keflex; Larixin; Lonflex; Madlexin; Nufex; Oriphex; Ospexin; Palitrex; Pyassan; Sanaxin; Sencephalin; Sepexin; Servispor; Sialexin; Sporicef; Sporidex; Syncl; Tepaxin; Uphalexin; Voxxim; Winlex

> <SALTS>
Cefalexin Sodium

$$$$


name: 568
definition_checksum: 8a19015d8402436a62ac7c1803c25d08
format: sdf
definition:
568
  Mrv0541 02231214462D          

 28 31  0  0  0  0            999 V2000
    3.7935   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    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
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  2  3  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 21  2  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00568

> <SMILES>
C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+

> <INCHI_KEY>
InChIKey=DERZBLKQOCDDDZ-JLHYYAGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.96337681178743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
368.225248906

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H28N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(diphenylmethyl)-4-(3-phenylprop-2-en-1-yl)piperazine

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.88039114

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
368.5139

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.398543592576612

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
119.86480000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(diphenylmethyl)-4-(3-phenylprop-2-en-1-yl)piperazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00568

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cinnarizine

> <SYNONYMS>
1-(Diphenylmethyl)-4-(3-phenyl-2-propenyl)piperazine; 1-Benzhydryl-4-cinnamylpiperazin; 1-Cinnamyl-4-(diphenylmethyl)piperazine; Cinarizina; Cinnarizin; Cinnarizine; Cinnarizinum

> <BRANDS>
Cinazyn; Cinnageron; Folcodal; Sepan; Stugeron; Stugeron Forte; Toliman

$$$$


definition_checksum: 2218f5b0a6e6a28f32cebe179e5da9cd
format: sdf
definition:
  Mrv0541 04191212132D          

101 95  0  0  1  0            999 V2000
    7.6618  -13.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6618  -13.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9472  -12.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472  -14.2785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2328  -13.0410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2328  -13.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3762  -12.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762  -14.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472  -15.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183  -14.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183  -12.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039  -13.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5197  -11.3910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5197  -12.2160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8052  -10.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0907  -12.2160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3776  -10.5660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6631   -9.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9486  -10.5660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0921   -9.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6631  -12.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2355   -8.9160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.8065   -8.9160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9500   -7.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9500   -9.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5210  -10.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0921   -7.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3776   -8.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0934   -6.4410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0934   -7.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3789   -6.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3789   -7.6785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6644   -6.4410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6644   -7.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8079   -6.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3789   -8.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9500   -6.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2355   -6.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5223   -6.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894  -12.6285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769  -13.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019  -11.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749  -12.2160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3762  -15.1035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2012  -15.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7301  -15.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0908   -8.9160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.0921  -11.8035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3863  -11.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0921  -12.6285    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5210   -6.0285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1085   -6.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9335   -5.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8065   -5.6160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.8079   -8.5035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6329   -8.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1121   -8.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8078   -9.3285    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9500  -10.1535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7750  -10.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3138  -10.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9499  -10.9785    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3762  -10.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0921   -6.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6732  -12.9217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9277  -12.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4883  -12.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6732  -13.7367    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2006  -10.9934    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.7794   -8.0810    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2424   -9.8344    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.4307   -6.9876    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.3889   -5.6756    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   20.6946   -9.6913    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   17.5834  -11.7786    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.2994  -14.6313    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.8404  -15.9732    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.4762  -12.8024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  6  0  0  0
  5 11  1  1  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
 16 21  1  1  0  0  0
 18  7  1  6  0  0  0
 17 22  1  1  0  0  0
 23 22  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  6  0  0  0
 25 31  1  6  0  0  0
 27 32  1  1  0  0  0
 29 19  1  6  0  0  0
 28 33  1  1  0  0  0
 34 33  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  1  0  0  0
 36 42  1  6  0  0  0
 38 43  1  1  0  0  0
 40 30  1  6  0  0  0
 39 44  1  6  0  0  0
 45 44  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 51  1  0  0  0  0
 46 52  1  6  0  0  0
 47 53  1  6  0  0  0
 49 54  1  1  0  0  0
 51 41  1  6  0  0  0
 50 55  1  1  0  0  0
 56 55  1  0  0  0  0
 52 57  1  0  0  0  0
 59 58  2  0  0  0  0
 60 58  2  0  0  0  0
 61 58  1  0  0  0  0
 12 58  1  0  0  0  0
 63 62  2  0  0  0  0
 64 62  2  0  0  0  0
 65 62  1  0  0  0  0
  8 62  1  0  0  0  0
 67 66  2  0  0  0  0
 68 66  2  0  0  0  0
 69 66  1  0  0  0  0
 34 66  1  0  0  0  0
 71 70  2  0  0  0  0
 72 70  2  0  0  0  0
 73 70  1  0  0  0  0
 31 70  1  0  0  0  0
 75 74  2  0  0  0  0
 76 74  2  0  0  0  0
 77 74  1  0  0  0  0
 56 74  1  0  0  0  0
 79 78  2  0  0  0  0
 80 78  2  0  0  0  0
 81 78  1  0  0  0  0
 53 78  1  0  0  0  0
 83 82  2  0  0  0  0
 84 82  2  0  0  0  0
 85 82  1  0  0  0  0
 42 82  1  0  0  0  0
 22 86  2  0  0  0  0
 44 87  2  0  0  0  0
 32 88  1  0  0  0  0
 88 89  2  0  0  0  0
 88 90  2  0  0  0  0
 88 91  1  0  0  0  0
M  CHG  8  61  -1  65  -1  69  -1  73  -1  77  -1  81  -1  85  -1  91  -1
M  CHG  8  92   1  93   1  94   1  95   1  96   1  97   1  98   1  99   1
M  CHG  2 100   1 101   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00569

> <SMILES>
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-8/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-;;;;;;;;;;/m1........../s1

> <INCHI_KEY>
InChIKey=XEKSTYNIJLDDAZ-JASSWCPGSA-F

> <JCHEM_ACCEPTOR_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
119.19910953271793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
1728.786427203

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C31H45N3Na10O49S8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decasodium N-[(2R,3R,4R,5S,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2R,3R,4R,5R,6R)-6-{[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-{[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-[(sulfonatooxy)methyl]oxan-3-yl]oxy}-5-(sulfonatooxy)oxan-3-yl]oxy}-5-(sulfonatoamino)-4-(sulfonatooxy)-2-[(sulfonatooxy)methyl]oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-[(sulfonatooxy)methyl]oxan-3-yl]sulfamate

> <JCHEM_LOGP>
-10.479801889

> <JCHEM_MASS>
1730.097

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-10

> <JCHEM_PKA>
-2.570233228629043

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9501637229060833

> <JCHEM_POLAR_SURFACE_AREA>
828.1200000000002

> <JCHEM_REFRACTIVITY>
246.87280000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
decasodium N-[(2R,3R,4R,5S,6R)-2-{[(2S,3S,4R,5R,6R)-2-carboxy-6-{[(2R,3R,4R,5R,6R)-6-{[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-{[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-[(sulfonatooxy)methyl]oxan-3-yl]oxy}-5-(sulfonatooxy)oxan-3-yl]oxy}-5-(sulfonatoamino)-4-(sulfonatooxy)-2-[(sulfonatooxy)methyl]oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-[(sulfonatooxy)methyl]oxan-3-yl]sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00569

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fondaparinux sodium

> <BRANDS>
Arixtra

$$$$


definition_checksum: a6ec6d79571931304c07cac431162a39
format: sdf
definition:
  Mrv0541 02231214472D          

 61 69  0  0  0  0            999 V2000
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  3  7  2  0  0  0  0
  2  7  1  0  0  0  0
 16 12  1  0  0  0  0
 12  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  1  0  0  0  0
 16 10  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  0  0  0  0
  8  9  1  1  0  0  0
 25 13  1  1  0  0  0
 12 18  1  6  0  0  0
 14 15  1  1  0  0  0
 16 17  1  6  0  0  0
 18 19  1  0  0  0  0
 20 21  1  1  0  0  0
 21 23  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 27  1  0  0  0  0
 30 31  1  0  0  0  0
 40 32  1  0  0  0  0
 42 32  2  0  0  0  0
 32 57  1  0  0  0  0
 45 33  1  0  0  0  0
 33 36  2  0  0  0  0
 34 35  1  0  0  0  0
 34 39  2  0  0  0  0
 35 45  2  0  0  0  0
 36 40  1  0  0  0  0
 36 39  1  0  0  0  0
 37 47  1  0  0  0  0
 37 49  1  0  0  0  0
 46 38  1  0  0  0  0
 38 49  1  0  0  0  0
 39 42  1  0  0  0  0
 46 41  1  6  0  0  0
 47 41  1  0  0  0  0
 43 42  1  0  0  0  0
 48 43  1  0  0  0  0
 57 44  1  0  0  0  0
 44 46  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  1  0  0  0
 49 54  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 55  1  0  0  0  0
 57 56  1  0  0  0  0
 57 58  1  1  0  0  0
 58 60  1  0  0  0  0
 58 61  2  0  0  0  0
 60 59  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00570

> <SMILES>
[H][C@@]12N(C)C3=C(C=C(C(OC)=C3)[C@]3(C[C@@H]4CN(C[C@](O)(CC)C4)CCC4=C3NC3=CC=CC=C43)C(=O)OC)[C@@]11CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1

> <INCHI_KEY>
InChIKey=JXLYSJRDGCGARV-XQKSVPLYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
87.29735795966627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
810.420379474

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H58N4O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.183145288000002

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
810.9741

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.405148771657075

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.869524000991364

> <JCHEM_PKA_STRONGEST_BASIC>
8.861449486805551

> <JCHEM_POLAR_SURFACE_AREA>
154.1

> <JCHEM_REFRACTIVITY>
222.42060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vincaleukoblastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00570

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vinblastine

> <SYNONYMS>
Vinblastin; Vinblastina; Vinblastine; Vinblastinum; Vincaleukoblastine

> <BRANDS>
Blastivin; Cytoblastin; Lemblastine; Oncostin; Velban; Velbastin; Velbe; Vinblasin; Vinblastin; Vinko; Weibaoding; Xintoprost

> <SALTS>
Vinblastine Sulfate

$$$$


name: 571
definition_checksum: 2b70c140d321daee6fe2dfcc1583c3af
format: sdf
definition:
571
  Mrv0541 02231214472D          

 19 20  0  0  1  0            999 V2000
    4.5080    0.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00571

> <SMILES>
CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3

> <INCHI_KEY>
InChIKey=AQHHHDLHHXJYJD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.983767934873782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
259.157228921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.5836959293333335

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
259.3434

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087930079742037

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166403559243

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
76.82570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propranolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00571

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Propranolol

> <SYNONYMS>
1-((1-Methylethyl)amino)-3-(1-naphthalenyloxy)-2-propanol; 1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol; Propanalol; Propanolol; β-Propranolol

> <BRANDS>
Angilol; Bedranol SR; Cardinol; Ciplar; Deralin; Dociton; Duranol; HEMANGEOL; Inderal; Inderal LA; Indobloc; INNOPRAN; Innopran XL; Prophylux; Sumial

> <SALTS>
Propranolol Hydrochloride

$$$$


definition_checksum: e55f90cc101253944adffeb668a9b86d
format: sdf
definition:
  Mrv0541 04191212132D          

 21 23  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -1.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    0.3307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0740    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7353   -0.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  6  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3  5  1  0  0  0  0
  2  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 13 20  1  1  0  0  0
 19 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 17 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00572

> <SMILES>
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?

> <INCHI_KEY>
InChIKey=RKUNBYITZUJHSG-SPUOUPEWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.27855235566409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
289.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.571241016666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MASS>
289.3694

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145740617562414

> <JCHEM_PKA_STRONGEST_BASIC>
9.3855618707585

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
80.81640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atropine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00572

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Atropine

> <SYNONYMS>
(±)-atropine; (±)-hyoscyamine; Atropin; Atropina; Atropine; Atropinum; dl-Hyoscyamine; dl-tropyltropate; Mydriasine; Tropine tropate

> <BRANDS>
Anespin; Antol; AtroPen; Atropt; Atrospan; Bellapan; Dysurgal; Kintropine; Tromine

> <SALTS>
Atropine Sulfate

$$$$


name: 573
definition_checksum: 3b98796006420c020b080e56eb81816d
format: sdf
definition:
573
  Mrv0541 02231214472D          

 18 19  0  0  1  0            999 V2000
    2.3645   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.7284    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
    3.0791    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 12  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>
DB00573

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)

> <INCHI_KEY>
InChIKey=RDJGLLICXDHJDY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.29718180937722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
242.094294314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-phenoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.6542675666666664

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
242.2699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.958974374547462

> <JCHEM_PKA_STRONGEST_BASIC>
-8.709542604441243

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
68.18090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenoprofen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00573

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fenoprofen

> <SYNONYMS>
Fenoprofen; Fénoprofène; Fenoprofeno; Fenoprofenum

> <BRANDS>
Feilin; Fenopron; Fepron; Kimpron; Nalfon; Nalgésic; Nonsic; Noprofen; Trandor

> <SALTS>
Fenoprofen calcium

$$$$


name: 575
definition_checksum: 513023ddbb1b97f67bf61114930b3ec2
format: sdf
definition:
575
  Mrv0541 02231214472D          

 14 15  0  0  0  0            999 V2000
    4.5080   -0.3751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    1.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    0.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00575

> <SMILES>
ClC1=CC=CC(Cl)=C1NC1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)

> <INCHI_KEY>
InChIKey=GJSURZIOUXUGAL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.69630745656319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
229.017352717

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9Cl2N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.4850887036666673

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
230.094

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.164017075161533

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
59.088800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clonidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00575

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clonidine

> <SYNONYMS>
Chlofazoline; Clonidin; Clonidina; Clonidinum

> <BRANDS>
Catapres; Catapres-TTS; Catapresan; Catapressan; Dixarit; Duraclon; Isoglaucon; Kapvay; Nexiclon; Run Rui; Velaril; Winpress

> <SALTS>
Clonidine Hydrochloride

$$$$


name: 576
definition_checksum: a6275f619dbf6fa51850ad1579862aa4
format: sdf
definition:
576
  Mrv0541 02231214472D          

 17 18  0  0  0  0            999 V2000
    2.4751    0.6631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    1.5651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    2.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    2.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00576

> <SMILES>
CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)

> <INCHI_KEY>
InChIKey=VACCAVUAMIDAGB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.264209134273333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
270.024516964

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N4O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.21434596466666644

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
270.331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.707642187543112

> <JCHEM_PKA_STRONGEST_BASIC>
1.951757408153643

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
66.8358

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfamethizole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00576

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfamethizole

> <SYNONYMS>
Sulfamethizol; Sulfaméthizol; Sulfamethizole; Sulfamethizolum; Sulfamethylthiadiazole; Sulfametizol

> <BRANDS>
Lucosil; Rufol; Thiosulfil; Thiosulfil Forte

$$$$


name: 577
definition_checksum: 57b6fb6b996e435d1ad58677a461085b
format: sdf
definition:
577
  Mrv0541 02231214472D          

 23 24  0  0  1  0            999 V2000
    7.4006    1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -0.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7589    1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132    3.0445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -2.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2715    2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642    2.4304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8224    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278    3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2079    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
 12  6  1  1  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00577

> <SMILES>
CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=HDOVUKNUBWVHOX-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
31.962620437502157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
324.154603158

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H20N6O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-0.4515211673024856

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
324.3357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.103872742361135

> <JCHEM_PKA_STRONGEST_BASIC>
7.360683231885472

> <JCHEM_POLAR_SURFACE_AREA>
146.85

> <JCHEM_REFRACTIVITY>
80.6341

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valaciclovir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00577

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Valaciclovir

> <SYNONYMS>
Valaciclovirum; Valacyclovir

> <BRANDS>
Bagovir; Cycloval; Mitanga; Ovalac; Pervioral; Revira; Vacyless; Vadiral; Valdacir; Valotix; Valtrex; Valvir; Valztrex; Viramixal; Viropel; Vociflon; Zelitrex; Zelivire

> <SALTS>
Valaciclovir Hydrochloride

$$$$


name: 578
definition_checksum: f9345a79202eecb5be52686d1c49379f
format: sdf
definition:
578
  Mrv0541 02231214472D          

 27 29  0  0  1  0            999 V2000
    7.6201    0.3193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -2.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089   -0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    2.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544    2.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -0.7606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    0.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    0.0643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1049   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6201   -1.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0036    0.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0036   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335    0.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
 13  9  1  1  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00578

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1

> <INCHI_KEY>
InChIKey=FPPNZSSZRUTDAP-UWFZAAFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.387179678679935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
378.088557008

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18N2O6S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.8153568303333337

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
378.4

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.861609022252315

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1068085753126673

> <JCHEM_PKA_STRONGEST_BASIC>
-6.32383417433641

> <JCHEM_POLAR_SURFACE_AREA>
124.01

> <JCHEM_REFRACTIVITY>
90.81950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbenicillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00578

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carbenicillin

> <SYNONYMS>
Carbenicilina; Carbenicillin; Carbenicilline; Carbenicillinum; Carboxybenzylpenicillin

> <BRANDS>
Carbenicillin; Pyopen

$$$$


name: 579
definition_checksum: 8e27b9829ab47d5a71059ae950ecf4f3
format: sdf
definition:
579
  Mrv0541 02231214472D          

 20 23  0  0  1  0            999 V2000
    7.2861    1.3858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    1.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -0.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -1.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5453    0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00579

> <SMILES>
OC1(N2CCN=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2

> <INCHI_KEY>
InChIKey=ZPXSCAKFGYXMGA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.42307409582678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
284.071640755

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13ClN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-chlorophenyl)-2H,3H,5H-imidazo[2,1-a]isoindol-5-ol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.4352790006666662

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
284.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.613320052308882

> <JCHEM_PKA_STRONGEST_BASIC>
3.8591774103953047

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
79.42210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mazindol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00579

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mazindol

> <SYNONYMS>
Mazindol; Mazindolo; Mazindolum

> <BRANDS>
Dimagrir; Fagolip Plus; Mazanor; Sanorex; Teronac

$$$$


name: 581
definition_checksum: e74f5118d7d7330f995c5437fe08103a
format: sdf
definition:
581
  Mrv0541 02231214472D          

 23 24  0  0  1  0            999 V2000
    5.6655   -0.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    1.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1175    0.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626    1.7931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3329    0.7536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9980    0.7536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0780    1.5382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -1.7939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.2064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.7939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2134    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 16  1  1  1  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
 13  4  1  1  0  0  0
 15  5  1  1  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
 19  8  1  1  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00581

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1

> <INCHI_KEY>
InChIKey=JCQLYHFGKNRPGE-FCVZTGTOSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.49348606769006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
342.116211546

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-3.26

> <JCHEM_LOGP>
-4.528834963666666

> <ALOGPS_LOGS>
0.36

> <JCHEM_MASS>
342.2965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.14358974589683

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.279233031724532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653436563

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.7741

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactulose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00581

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lactulose

> <SYNONYMS>
4-O-beta-D-Galactopyranosyl-D-fructofuranose; 4-O-beta-D-Galactopyranosyl-D-fructose; Lactulosa; Lactulose; Lactulosum

> <BRANDS>
Bifiteral; Cephulac; Cholac; Chronulac; Constilac; Constulose; Duphalac; Enulose; Generlac; Kristalose; Laevolac

$$$$


name: 582
definition_checksum: 0b63f7f883321fbe2cb16b0b0eedcdf5
format: sdf
definition:
582
  Mrv0541 02231214472D          

 25 27  0  0  1  0            999 V2000
    1.6500   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -0.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -1.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9040    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.2375    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
    3.7934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 22  1  0  0  0  0
 10  4  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  2  0  0  0  0
  6 24  1  0  0  0  0
  7 25  2  0  0  0  0
  8 21  2  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  1  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00582

> <SMILES>
C[C@@H](C1=NC=NC=C1F)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1

> <INCHI_KEY>
InChIKey=BCEHBSKCWLPMDN-MGPLVRAMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.54426257953428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
349.11504471

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14F3N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.8230325923333337

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
349.3105

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.708208344255155

> <JCHEM_PKA_STRONGEST_BASIC>
2.268914242488986

> <JCHEM_POLAR_SURFACE_AREA>
76.72

> <JCHEM_REFRACTIVITY>
95.27799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
voriconazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00582

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Voriconazole

> <SYNONYMS>
VCZ

> <BRANDS>
Vfend

$$$$


name: 583
definition_checksum: e74fd101403fb0d67312ae587bead446
format: sdf
definition:
583
  Mrv0541 02231214472D          

 11 10  0  0  1  0            999 V2000
    3.7935   -0.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5957    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1832    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00583

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1

> <INCHI_KEY>
InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.925704079216167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
161.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.90

> <JCHEM_LOGP>
-4.887506048138412

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
161.1989

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.524970024955305

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.196175564563187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.569523257122939

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
63.48530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-carnitine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00583

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
L-Carnitine

> <SYNONYMS>
(-)-Carnitine; Carnitine; Levocarnitin; Levocarnitina; Lévocarnitine; Levocarnitinum

> <BRANDS>
Albicar; Aveptol; Biocarn; Bitobionil; Cardimax; Cardispan; Carniben; Carnicor; Carnitor; Lecarna

> <SALTS>
L-Carnitin Hydrochloride

$$$$


definition_checksum: 1fe2f691dbb76494126c40089267a140
format: sdf
definition:
  Mrv0541 04191212132D          

 27 28  0  0  1  0            999 V2000
    9.1805   -4.8012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4673   -5.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9336   -5.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0381   -5.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   -4.8054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1057   -5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219   -3.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3297   -4.8116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4675   -6.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4971   -6.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252   -3.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -5.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616   -3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -6.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -3.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -4.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4815   -4.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -5.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667   -3.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882   -2.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -6.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -5.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772   -6.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   -6.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -2.3612    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
 13  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  2  0  0  0  0
  3  6  1  1  0  0  0
 17  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
  5 20  1  1  0  0  0
 10  6  2  0  0  0  0
 14  6  1  0  0  0  0
  8  7  1  1  0  0  0
 11  7  2  0  0  0  0
 15  7  1  0  0  0  0
 12  8  1  0  0  0  0
 16 12  1  0  0  0  0
 19 13  1  0  0  0  0
 21 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00584

> <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1

> <INCHI_KEY>
InChIKey=GBXSMTUPTTWBMN-XIRDDKMYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.40726424198972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
376.199822016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.5877766028820196

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
376.4467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.671330392672694

> <JCHEM_PKA_STRONGEST_BASIC>
5.201340771859483

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
99.57460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enalapril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00584

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Enalapril

> <SYNONYMS>
Enalapril; Enalaprilum

> <BRANDS>
Acetec; Acetensil; Alapren; Amotac; Amprace; Dilvas; Diotensil; Drepatil; Enace; EnaHexal; Enal; Enalapoten; Enalaprilat; Enpril; Feliberal; Gadopril; Glioten; Kinfil; Vasotec; Vasotec IV

> <SALTS>
Enalapril Maleate

$$$$


name: 585
definition_checksum: 184372ef4450ee55d630f339d8e0c775
format: sdf
definition:
585
  Mrv0541 02231214472D          

 21 21  0  0  0  0            999 V2000
    6.6274   -0.5855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1049   -0.0981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.0507    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6060    1.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7575   -0.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924   -1.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -0.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    0.8155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.3057    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1445   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2800   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5859    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    1.3675    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 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 19 20  2  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00585

> <SMILES>
CN\C(NCCSCC1=CSC(CN(C)C)=N1)=C/[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+

> <INCHI_KEY>
InChIKey=SGXXNSQHWDMGGP-IZZDOVSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.490472828556705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
331.113666321

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21N5O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[(4-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.7630133526666661

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
331.457

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.828532833804321

> <JCHEM_POLAR_SURFACE_AREA>
86.00999999999999

> <JCHEM_REFRACTIVITY>
96.84219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nizatidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00585

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nizatidine

> <SYNONYMS>
Nizatidina; Nizatidine; Nizatidinum

> <BRANDS>
Acinon; Axid; Tazac

$$$$


name: 586
definition_checksum: 1dae5296fbc7963fee081f1227f155a9
format: sdf
definition:
586
  Mrv0541 02231214472D          

 19 20  0  0  0  0            999 V2000
    4.5080   -1.2870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00586

> <SMILES>
OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

> <INCHI_KEY>
InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.93167870508987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
295.016684015

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11Cl2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.259009233333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
296.149

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.40187487777428

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.995651870366132

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0760497458522584

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
75.46140000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diclofenac

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00586

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diclofenac

> <SYNONYMS>
Diclofenac Acid

> <BRANDS>
Aclonac; Allvoran; CAMBIA; Cataflam; Dyloject; Ecofenac; Effekton; Flector; Nu-Diclo; Pennsaid; Primofenac; Prophenatin; Rhumalgan; Solaraze; Voltaren; Voltaren Emulgel; Voltarol; Zipsor; Zorvolex

> <SALTS>
Diclofenac potassium; Diclofenac sodium

$$$$


name: 587
definition_checksum: 8c52b73fcdf554b72514e868c934a3a4
format: sdf
definition:
587
  Mrv0541 02231214472D          

 29 31  0  0  0  0            999 V2000
    6.4128    2.8065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -4.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -4.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -2.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    2.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771    5.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -4.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5 11  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  2  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 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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>
DB00587

> <SMILES>
CCC(CC)(CC(=O)NC1=CC=CC(\C=C\C2=NC(=CS2)C2CCC2)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+

> <INCHI_KEY>
InChIKey=BZMKNPGKXJAIDV-VAWYXSNFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.796107811305376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
412.182063462

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl}carbamoyl)-2,2-diethylpropanoic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.482244516177262

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MASS>
412.545

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.07248771610698

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.363397646526306

> <JCHEM_PKA_STRONGEST_BASIC>
2.4377288767688112

> <JCHEM_POLAR_SURFACE_AREA>
79.28999999999999

> <JCHEM_REFRACTIVITY>
116.74879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinalukast

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00587

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cinalukast

> <SYNONYMS>
Cinalukast

$$$$


definition_checksum: 317815356b2b56ac71e20cbf9fb38f31
format: sdf
definition:
 
  Mrv0541 06161316122D          
 
 36 39  0  0  1  0            999 V2000
   11.7122  -16.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7122  -17.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4233  -18.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925  -17.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925  -16.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4233  -16.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -18.1957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5565  -17.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565  -16.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8036  -16.5643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1840  -16.5643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1840  -15.7696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5565  -15.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -15.7696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5643  -16.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643  -15.7696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8533  -15.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0011  -18.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925  -16.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -17.3591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565  -16.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925  -15.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840  -17.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840  -14.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6898  -14.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -15.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -19.0323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8533  -14.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6062  -14.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1003  -14.0964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3892  -14.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781  -14.0964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -14.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1120  -14.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8231  -14.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4009  -13.5526    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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  1  0  0  0
 14 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  6  0  0  0
 16 26  1  6  0  0  0
  7 27  1  6  0  0  0
 17 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 25  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00588

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1

> <INCHI_KEY>
InChIKey=WMWTYOKRWGGJOA-CENSZEJFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.26021838399893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
500.184429407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H31F3O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14-{[(fluoromethyl)sulfanyl]carbonyl}-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl propanoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.718004615666666

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
500.571

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.483973324710846

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.557201621074185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935457180970356

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
121.65029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluticasone propionate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00588

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluticasone Propionate

> <SYNONYMS>
Fluticason; Fluticasona; Fluticasone; Fluticasonum

> <BRANDS>
Cutivate; Ezicas; Flixonase; Flixotide; Flonase; Flovent; Flovent HFA; FLOVENTHFA; Flunase; Nasofan; Pirinase; Seretide

> <SALTS>
Fluticasone Propionate

$$$$


name: 589
definition_checksum: 4f74122a657707850870e4843b77f8c7
format: sdf
definition:
589
  Mrv0541 02231214472D          

 26 29  0  0  1  0            999 V2000
    4.5073    2.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    0.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    0.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735   -2.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    2.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852   -0.3821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2709   -0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997   -0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    0.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2578    0.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852   -2.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -2.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076   -2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578   -3.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    1.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    2.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5593   -0.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  9  3  1  6  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  1  0  0  0
  7 12  1  0  0  0  0
  7 14  2  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
 11 13  1  0  0  0  0
 11 17  2  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
 15 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00589

> <SMILES>
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@@H](CN2C)NC(=O)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1

> <INCHI_KEY>
InChIKey=BKRGVLQUQGGVSM-KBXCAEBGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80745333546789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
338.210661474

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-diethyl-1-[(4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaen-4-yl]urea

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.1692287139999995

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
338.4466

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.023161278725247

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.356023075539433

> <JCHEM_PKA_STRONGEST_BASIC>
6.875951361180381

> <JCHEM_POLAR_SURFACE_AREA>
51.370000000000005

> <JCHEM_REFRACTIVITY>
101.81210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lisuride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00589

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lisuride

> <SYNONYMS>
Lisurid; Lisurida; Lisuride; Lisuridum

> <BRANDS>
Arolac; Dipergon; Dopergin; Dopergine; Proclacam; Revanil

> <SALTS>
Lysuride Maleate

$$$$


name: 590
definition_checksum: 4743a1f6826862fa5211f210409f8d89
format: sdf
definition:
590
  Mrv0541 02231214472D          

 33 37  0  0  1  0            999 V2000
    3.8490    1.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    2.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7615    0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7615   -1.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    1.1589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -0.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496   -2.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5639   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5639   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3014    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3014   -1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487   -0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584    1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4775   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  1  0  0  0  0
  5 33  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 27  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00590

> <SMILES>
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)

> <INCHI_KEY>
InChIKey=RUZYUOTYCVRMRZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
46.62580411751166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
451.185568935

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H25N5O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl}-6,7-dimethoxyquinazolin-4-amine

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.135759032

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
451.4751

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.670158425830397

> <JCHEM_PKA_STRONGEST_BASIC>
7.242945028523192

> <JCHEM_POLAR_SURFACE_AREA>
112.27000000000001

> <JCHEM_REFRACTIVITY>
121.63830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxazosin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00590

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Doxazosin

> <BRANDS>
Alfadil; Cardenalin; Cardular; Cardura; Cardura XL; Cardura-1; Cardura-2; Cardura-4; Carduran; Diblocin; Normothen; Supressin

$$$$


name: 591
definition_checksum: 399fdda7c77485e7a55bc88400195cc9
format: sdf
definition:
591
  Mrv0541 02231214472D          

 36 40  0  0  1  0            999 V2000
    4.9088    1.3655    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -0.6672    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4741   -0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9362   -2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528   -0.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3411   -0.6472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6266   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6637   -0.7851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6266    0.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3294   -1.5340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5137   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8890    1.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8890   -0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -0.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3315   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242    1.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541   -2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076   -1.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -0.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -2.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    0.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
 17  5  1  1  0  0  0
  6 22  2  0  0  0  0
  7 27  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  6  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 34  1  1  0  0  0
 12 14  1  0  0  0  0
 12 22  1  1  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  1  0  0  0
 16 17  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  1  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  1  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  2  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00591

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=FEBLZLNTKCEFIT-VSXGLTOVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.96722905022066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
452.201045102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H30F2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.6043985689999987

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
452.4882

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.90336687201335

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.351800608053178

> <JCHEM_PKA_STRONGEST_BASIC>
-3.332086186104937

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
111.4132

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluocinolone acetonide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00591

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fluocinolone Acetonide

> <SYNONYMS>
Acetónida de fluocinolona; Acétonide de fluocinolone; Fluocinolon acetonid; Fluocinolonacetonid; Fluocinoloni acetonidum

> <BRANDS>
Derma-smoothe/FS; Dermalar; DermOtic; Flucinar; Fluonid; Flupollon; Futocan; Jellin; Locafluo; Mecloderm; Retisert; Synalar

$$$$


name: 592
definition_checksum: 3c79d9322d9cec7a6e55e85e37a72541
format: sdf
definition:
592
  Mrv0541 02231214482D          

  6  6  0  0  0  0            999 V2000
    2.3645   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    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
    1.6500   -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
    1.6500    0.4125    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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00592

> <SMILES>
C1CNCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2

> <INCHI_KEY>
InChIKey=GLUUGHFHXGJENI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.973273418817676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
86.08439833

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperazine

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-0.72880683

> <ALOGPS_LOGS>
0.63

> <JCHEM_MASS>
86.1356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.559244671699773

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
25.4488

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00592

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Piperazine

> <SYNONYMS>
Piperazidine; Piperazin

> <BRANDS>
Antepar; Uvilon; Vermidol; Vermizine

> <SALTS>
Piperazine citrate; Piperazine hexahydrate; Piperazine hydrate

$$$$


name: 593
definition_checksum: de9c9d11e025e4d47113690ddf12d95c
format: sdf
definition:
593
  Mrv0541 02231214482D          

 10 10  0  0  1  0            999 V2000
    4.5544   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00593

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)

> <INCHI_KEY>
InChIKey=HAPOVYFOVVWLRS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.449275047815426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
141.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-3-methylpyrrolidine-2,5-dione

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.5500976843333328

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MASS>
141.1677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.726963337001482

> <JCHEM_PKA_STRONGEST_BASIC>
-6.601388869567973

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
35.9579

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethosuximide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00593

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethosuximide

> <SYNONYMS>
(±)-2-ethyl-2-methylsuccinimide; 2-ethyl-2-methylsuccinimide; 3-ethyl-3-methyl-2,5-pyrrolidinedione; Atysmal; Ethosuximid; Ethosuximidum; Etosuximida; Thilopemal; γ-ethyl-γ-methyl-succinimide

> <BRANDS>
Emeside; Ethymal; Etoxin; Petimid; Petinimid; Petnidan; Suxilep; Suxinutin; Zarondan; Zarontin

$$$$


name: 594
definition_checksum: c19f2244e19a986c68f25d4050be2f87
format: sdf
definition:
594
  Mrv0541 02231214482D          

 15 15  0  0  0  0            999 V2000
    6.3799   -0.0784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00594

> <SMILES>
NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)

> <INCHI_KEY>
InChIKey=XSDQTOBWRPYKKA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
19.99291748770876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
229.04788562

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8ClN7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-0.8903691166666666

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
229.627

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.691859100323214

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.458863179588512

> <JCHEM_PKA_STRONGEST_BASIC>
3.2857540348413337

> <JCHEM_POLAR_SURFACE_AREA>
159.29000000000002

> <JCHEM_REFRACTIVITY>
56.688399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amiloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00594

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amiloride

> <SYNONYMS>
Amilorid; Amilorida; Amiloridum; Amipramidin; Amipramidine; Amyloride

> <BRANDS>
Arumil; Diurex; Kaluril; Midamor; Modamide; Moduret; Moduretic

> <SALTS>
Amiloride Hydrochloride

$$$$


definition_checksum: 3b415b445e4e35d49ab8d5bd81bf31a5
format: sdf
definition:
 
  Mrv0541 02231214482D          
 
 35 38  0  0  1  0            999 V2000
   14.0029  -10.2981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9889  -11.1212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2949   -9.8795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7214   -9.8934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2774  -11.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6970  -11.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9819  -11.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5729  -10.2841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2879   -8.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4259  -10.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7319   -9.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659  -11.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3124  -12.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4154  -11.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830  -12.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8614   -9.8655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1514   -9.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4538   -8.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7389   -8.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544  -11.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1270  -11.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1429  -10.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8649   -8.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1393  -11.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8509  -12.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8454  -11.1630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1130  -12.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4279   -9.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4279  -11.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7129  -10.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7129  -11.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4313  -12.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9959   -9.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659   -9.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352   -9.4462    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  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 24 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 22 24  1  0  0  0  0
 30 31  2  0  0  0  0
  1 33  1  6  0  0  0
  8 34  1  6  0  0  0
 16 35  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00595

> <SMILES>
[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1

> <INCHI_KEY>
InChIKey=IWVCMVBTMGNXQD-PXOLEDIWSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.40460832989841

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
460.148180376

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24N2O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-4.59838354675032

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
460.434

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.55399074769009

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2429522558923649

> <JCHEM_PKA_STRONGEST_BASIC>
7.75106864581506

> <JCHEM_POLAR_SURFACE_AREA>
201.85

> <JCHEM_REFRACTIVITY>
115.39819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxytetracycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00595

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxytetracycline

> <SYNONYMS>
Embryostat; Hydroxytetracyclinum; Mepatar; Oxitetraciclina; Oxytetracyclin; Oxytétracycline; Oxytetracyclinum

> <BRANDS>
Adamycin; Anglocycline; Corsamycin; Oxacin; Oxypan; Oxyterracyna; Terrados; Terramycin; Tetran; Tetrasona

> <SALTS>
Oxytetracycline Hydrochloride

$$$$


name: 596
definition_checksum: 61fb6aac33def6b14c1c88fea68e6332
format: sdf
definition:
596
  Mrv0541 02231214482D          

 34 37  0  0  1  0            999 V2000
    8.9696    1.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1400    0.2874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -2.8767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8851    1.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5843    2.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -0.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.7319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9130   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7992    2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    2.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    2.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -2.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
 12  2  1  6  0  0  0
  3 21  1  0  0  0  0
 13  4  1  6  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  6 23  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 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  1  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  1  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00596

> <SMILES>
[H][C@]1(F)CC2C3C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)C3(C)CC(O)[C@]2(F)C2(C)C=CC(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15?,16?,18-,19?,22?,23?,24-,25-/m0/s1

> <INCHI_KEY>
InChIKey=BDSYKGHYMJNPAB-YKQIDFLYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.93498667405484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
484.182808219

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H31ClF2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,8S,13S,14R)-14-(2-chloroacetyl)-1,8-difluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl propanoate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.8381034999999986

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
484.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.406867048952655

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.545719243374311

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935251781657243

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
119.14569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S,13S,14R)-14-(2-chloroacetyl)-1,8-difluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00596

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Halobetasol Propionate

> <SYNONYMS>
Miracorten; Ulobetasol; Ulobétasol; Ulobetasolum

> <BRANDS>
Halobetasol; Halovate; Hobs; Ultravate

$$$$


name: 60714
definition_checksum: d2df4db5a86ced570b73877ca4f415ff
format: sdf
definition:
60714
  Mrv0541 02231214482D          

 29 28  0  0  1  0            999 V2000
    1.6500    2.7688    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    7.6004    2.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.6610    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7833   -3.1904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2815    1.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631   -2.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -2.7702    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3236   -1.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    1.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946   -1.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    1.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071   -0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   -1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8858    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8858    2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2811   -2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7 29  1  0  0  0  0
  8 29  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
M  CHG  4   1   3   3  -1   4  -1   7  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00597

> <SMILES>
[Gd+3].CC(O)CN1CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3

> <INCHI_KEY>
InChIKey=DPNNNPAKRZOSMO-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41891204764478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
559.127724835

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H29GdN4O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) ion 2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-7.548479817269189

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
558.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.565433136403735

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7627791932638086

> <JCHEM_PKA_STRONGEST_BASIC>
10.00131496569072

> <JCHEM_POLAR_SURFACE_AREA>
153.58

> <JCHEM_REFRACTIVITY>
133.55259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium(3+) 2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00597

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gadoteridol

> <SYNONYMS>
Gadoteridol; Gadoteridolum

> <BRANDS>
ProHance

$$$$


name: 598
definition_checksum: 15ac617c0f060f1dd061542c14760321
format: sdf
definition:
598
  Mrv0541 02231214482D          

 24 25  0  0  1  0            999 V2000
    5.6655    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 24  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00598

> <SMILES>
CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)

> <INCHI_KEY>
InChIKey=SGUAFYQXFOLMHL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83456628952474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
328.178692644

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.886505183513802

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
328.4055

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.107054338718662

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.049596519651542

> <JCHEM_PKA_STRONGEST_BASIC>
9.800780451999865

> <JCHEM_POLAR_SURFACE_AREA>
95.58

> <JCHEM_REFRACTIVITY>
94.71520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
labetalol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00598

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Labetalol

> <SYNONYMS>
Labetalolum; Labetolol

> <BRANDS>
Albetol; Latol; Normadate; Normodyne; Trandate

> <SALTS>
Labetalol Hydrochloride

$$$$


name: 599
definition_checksum: a9cd10725760c93c35a797172363f624
format: sdf
definition:
599
  Mrv0541 02231214482D          

 16 16  0  0  1  0            999 V2000
    3.0791   -2.6665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.5231    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
    2.6665    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  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 10  1  0  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
  9 14  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00599

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
InChIKey=IUJDSEJGGMCXSG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.704873629728787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
242.10889852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N2O2S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.783120831

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
242.338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.722057532115093

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2004941611999715

> <JCHEM_PKA_STRONGEST_BASIC>
-2.999995810239616

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
65.99380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiopental

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00599

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Thiopental

> <SYNONYMS>
Bitaryl; Omexolon; Sodium Pentothal; Thiomebumalum; Thiopentone; Tiopentale; Trapanal

> <BRANDS>
Anestho; Bensulf; Bitol Sodium; Ekipental; Farmotal; Intraval Sodium; Pental Sodyum; Pentazol; Penthal; Penthotal Sodium; Pentotan; Pentotex; Pentothal; Ravonal; Thiopen; Tiopental; Trapanal

$$$$


name: 600
definition_checksum: 76ca1e47d43d32cb4d37fa4acffd857e
format: sdf
definition:
600
  Mrv0541 02231214482D          

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

> <DATABASE_ID>
DB00600

> <SMILES>
OC1=CC=C(OCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2

> <INCHI_KEY>
InChIKey=VYQNWZOUAUKGHI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.9104443930156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
200.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(benzyloxy)phenol

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.236482346

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
200.2332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.914679353242907

> <JCHEM_PKA_STRONGEST_BASIC>
-4.848361687075011

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
59.11470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monobenzone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00600

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Monobenzone

> <SYNONYMS>
4-(Benzyloxy)phenol; Benzyl p-hydroxyphenyl ether; Hydrochinon monobenzylether; Hydroquinone benzyl ether; Hydroquinone monobenzyl ether; Monobenzona; Monobenzone; Monobenzonum; Monobenzyl hydroquinone; p-(Benzyloxy)phenol; p-Hydroxyphenyl benzyl ether

> <BRANDS>
Benoquin; Monobenzone

$$$$


name: 601
definition_checksum: 685d408362ce262a44a3a3640199e71d
format: sdf
definition:
601
  Mrv0541 02231214482D          

 24 26  0  0  1  0            999 V2000
    2.0883   -2.0559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -4.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500    3.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5173   -2.8809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 22  1  0  0  0  0
 19 21  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00601

> <SMILES>
CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=TYZROVQLWOKYKF-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.056244428194475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
337.143784348

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20FN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.6366636523333332

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
337.3461

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.453722188549907

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6600890673965157

> <JCHEM_POLAR_SURFACE_AREA>
71.11

> <JCHEM_REFRACTIVITY>
84.47480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linezolid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00601

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Linezolid

> <SYNONYMS>
Linezolid; Linezolid; Linezolide; Linezolidum

> <BRANDS>
Antizolid; Linosept; Linozid; Lizbid; Lizemox; Lizolid; Xolid; Zenix; Zizolid; Zodlin; Zolinid; Zyvox; Zyvoxam; Zyvoxid

$$$$


definition_checksum: a82a9dfeb0968589e605334b5bd88d3c
format: sdf
definition:
  Mrv0541 02231214482D          

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   11.6538    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1798    1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8692    2.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001    2.7956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5272    3.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8267    4.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2548    4.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819    4.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9554    3.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8801    2.6867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5313    2.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181    1.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2956    2.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    2.3761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2031    3.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2490    0.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
  5 11  1  1  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 16 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
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 25 26  2  0  0  0  0
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 29 30  1  0  0  0  0
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 34 36  2  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
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 38 40  1  0  0  0  0
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 54 55  1  0  0  0  0
 49 55  1  0  0  0  0
 54 56  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 49 59  1  0  0  0  0
 41 59  1  0  0  0  0
 37 60  1  0  0  0  0
 28 60  1  0  0  0  0
 31 60  1  0  0  0  0
 60 61  1  1  0  0  0
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 63 64  1  0  0  0  0
 64 65  1  1  0  0  0
 66 64  1  1  0  0  0
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 68 67  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 66 71  1  0  0  0  0
 71 72  1  6  0  0  0
 68 73  1  0  0  0  0
 74 73  1  6  0  0  0
 74 75  1  0  0  0  0
 76 75  1  6  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
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 84 85  1  0  0  0  0
 85 86  1  6  0  0  0
 86 87  1  0  0  0  0
 85 88  1  0  0  0  0
 88 89  1  1  0  0  0
 90 89  1  1  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  6  0  0  0
 93 94  1  0  0  0  0
 92 95  1  0  0  0  0
 95 96  1  1  0  0  0
 95 97  1  0  0  0  0
 97 98  1  6  0  0  0
 97 99  1  0  0  0  0
 90 99  1  0  0  0  0
 88100  1  0  0  0  0
100101  1  6  0  0  0
100102  1  0  0  0  0
 83102  1  0  0  0  0
 81103  1  0  0  0  0
103104  1  1  0  0  0
103105  1  0  0  0  0
105106  2  0  0  0  0
106107  1  0  0  0  0
107108  2  0  0  0  0
108109  1  0  0  0  0
109110  1  0  0  0  0
111110  1  6  0  0  0
111112  1  0  0  0  0
112113  1  6  0  0  0
112114  1  0  0  0  0
114115  1  0  0  0  0
114116  2  0  0  0  0
117116  1  1  0  0  0
117118  1  0  0  0  0
118119  2  0  0  0  0
118120  1  0  0  0  0
 74120  1  0  0  0  0
117121  1  0  0  0  0
108121  1  0  0  0  0
111121  1  0  0  0  0
121122  1  1  0  0  0
 76123  1  0  0  0  0
 68123  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00602

> <SMILES>
CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(CC[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O.CC[C@@H](C)[C@H]1O[C@@]2(CC[C@@H]1C)O[C@@H]1C\C=C(C)\[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)C4)[C@@H](OC)C3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H](C1)C2)[C@]34O

> <INCHI_IDENTIFIER>
InChI=1S/C48H74O14.C47H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3;11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25-,26+,28+,30+,31+,33-,34+,35+,36+,37+,38+,39+,40-,41+,42+,43-,44+,45-,47-,48-;25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m10/s1

> <INCHI_KEY>
InChIKey=SPBDXSGPUHCETR-CVSKBELMSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
96.87093095364965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
1735.000064088

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C95H146O28

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4'S,5S,6R,8'R,12'S,13'S,20'R,21'R,24'S)-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-6-(propan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one; (1'R,2R,4'S,5S,6R,8'R,12'S,13'S,20'R,21'R,24'S)-6-[(2R)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_LOGP>
5.825745655666666

> <JCHEM_MASS>
1736.1589

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.169097736330777

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467904937195897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4490751341790844

> <JCHEM_POLAR_SURFACE_AREA>
170.06

> <JCHEM_REFRACTIVITY>
230.32760000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4'S,5S,6R,8'R,12'S,13'S,20'R,21'R,24'S)-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-isopropyl-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one; (1'R,2R,4'S,5S,6R,8'R,12'S,13'S,20'R,21'R,24'S)-6-[(2R)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00602

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ivermectin

> <SYNONYMS>
Ivermectin; Ivermectina; Ivermectine; Ivermectinum

> <BRANDS>
Ascapil; Detebencil; Ermetin; Gotax; Imectin; Ivectin; Ivera; Ivergot; Ivermec; Ivexterm; Ivori; Kaonol; Kilox; Maikeding; Quanox; Revectina; Scabo; Scavista; Securo; Sklice; Stromectol; Vermectin

$$$$


definition_checksum: 655302135d8d4f2881e226b53a31ad1a
format: sdf
definition:
  Mrv0541 08191312102D          

 31 34  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  2  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  2  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  1  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
   -1.1245    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    1.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    2.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    0.3961    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  1  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  1  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  2  0  0  0  0
  6 23  1  1  0  0  0
  3 24  1  6  0  0  0
  3 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  8 28  1  6  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00603

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1

> <INCHI_KEY>
InChIKey=PSGAAPLEWMOORI-PEINSRQWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.05026524216284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
386.245709576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H34O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,8S,10R,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl acetate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.1293237843333355

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MASS>
386.5244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.537071747913437

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.821218245286996

> <JCHEM_PKA_STRONGEST_BASIC>
-4.904302756399779

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
107.80539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
provera

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00603

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Medroxyprogesterone Acetate

> <SYNONYMS>
17-Acetoxy-6α-methylprogesterone; 17α-hydroxy-6α-methylprogesterone acetate; 6-alpha-Methyl-17-alpha-acetoxyprogesterone; 6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate; 6α-Methyl-17-acetoxy progesterone; 6α-Methyl-17α-hydroxyprogesterone acetate; Medroxyacetate progesterone; Medroxyprogesterone 17-acetate; Methylacetoxyprogesterone; Metigestrona; MPA

> <BRANDS>
Depo-provera; Depo-subq provera 104; Makena; Provera

$$$$


definition_checksum: ac6280f70199cb1d2f66a612a805b4f1
format: sdf
definition:
  Mrv0541 04191212132D          

 32 34  0  0  1  0            999 V2000
    7.7581   -7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726   -6.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -6.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1789   -7.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7581   -8.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1781   -8.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0436   -8.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8922   -8.5240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3292   -8.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1766   -9.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914   -9.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633   -8.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726   -6.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4625   -9.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -8.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -9.3532    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -6.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4634   -9.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6071   -8.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337  -10.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1783   -9.3532    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7493   -9.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4626  -10.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345   -9.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7477  -11.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1758  -10.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8899  -10.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3188  -11.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6047  -10.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211   -8.5254    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
  5  1  2  0  0  0  0
  4  2  1  0  0  0  0
 14  2  2  0  0  0  0
  6  3  2  0  0  0  0
 18  3  1  0  0  0  0
  7  4  1  1  0  0  0
  8  5  1  0  0  0  0
 10  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13  7  1  0  0  0  0
 10  8  2  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
  9 20  1  1  0  0  0
 16 10  1  0  0  0  0
 15 11  1  0  0  0  0
 27 11  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 31 18  1  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  2  0  0  0  0
 32 20  1  0  0  0  0
 29 21  1  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 28 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00604

> <SMILES>
CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1

> <INCHI_KEY>
InChIKey=DCSUBABJRXZOMT-IRLDBZIGSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.11181362713439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
465.183062343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H29ClFN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.491358864666666

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
465.945

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.768892546739217

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.575677583907808

> <JCHEM_PKA_STRONGEST_BASIC>
8.239418549799563

> <JCHEM_POLAR_SURFACE_AREA>
86.05000000000001

> <JCHEM_REFRACTIVITY>
122.9349

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cisapride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00604

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Cisapride

> <SYNONYMS>
Cisaprid; Cisaprida; Cisapride; Cisapridum

> <BRANDS>
Enteropride; Kinestase; Prepulsid; Pridesia; Propulsid; Propulsid Quicksolv

> <SALTS>
Cisapride Monohydrate

$$$$


definition_checksum: 26ecd3d33041625f5b983a7a8621a77b
format: sdf
definition:
  Mrv0541 04191212132D          

 25 27  0  0  0  0            999 V2000
   10.8582   -5.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5256   -4.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707   -4.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4457   -4.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1908   -4.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8937   -3.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867   -3.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8317   -4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -4.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582   -6.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1437   -6.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292   -6.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7148   -6.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7148   -7.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292   -7.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1437   -7.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003   -7.7630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003   -8.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   -7.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8540   -3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509   -3.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2343   -3.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9370   -4.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5033   -2.9935    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3225   -5.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  4  2  0  0  0  0
  5  4  1  0  0  0  0
  9  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 16 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  7 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00605

> <SMILES>
CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

> <INCHI_KEY>
InChIKey=MLKXDPUZXIRXEP-MFOYZWKCSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.20104119112119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
356.088243305

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H17FO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1Z)-5-fluoro-1-[(4-methanesulfinylphenyl)methylidene]-2-methyl-1H-inden-3-yl]acetic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.9261546376666665

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
356.411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.371149972919564

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.090206179286022

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655325429806263

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
99.5588

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulindac

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00605

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulindac

> <BRANDS>
Clinoril

$$$$


name: 606
definition_checksum: 45ddbc8961db294d858b25dbec1e7100
format: sdf
definition:
606
  Mrv0541 02231214482D          

 24 27  0  0  1  0            999 V2000
    8.5685    0.7911    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -0.8120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685   -0.8311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3766   -1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9672   -0.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698   -1.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867   -0.4160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    0.7719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2529   -1.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009    0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    0.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840   -0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00606

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C1CC2CC1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)

> <INCHI_KEY>
InChIKey=BOCUKUHCLICSIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09544582533753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
389.027075102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16ClN3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{bicyclo[2.2.1]hept-5-en-2-yl}-6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.9439138553333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
389.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.772778408192679

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.061499967049983

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5425274919414873

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
92.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclothiazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00606

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cyclothiazide

> <SYNONYMS>
Ciclotiazida; Ciclotiazide; Cyclothiazidum

> <BRANDS>
Acquirel; Anhydron; Doburil; Fluidil; Renazide; Tensodiural; Valmiran

$$$$


name: 607
definition_checksum: 9b336768e74c3a7ebcda6662e79f4751
format: sdf
definition:
607
  Mrv0541 02231214482D          

 30 33  0  0  1  0            999 V2000
    2.4706   -0.9373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -0.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -2.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.5643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5979   -1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -1.8832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    0.0251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3805   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    3.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074    2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074    3.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -0.0304    0.0000 H   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 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
 12  8  1  6  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00607

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1

> <INCHI_KEY>
InChIKey=GPXLMGHLHQJAGZ-JTDSTZFVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.223986008336325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
414.124942514

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22N2O5S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.2891260173333334

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MASS>
414.475

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.984842945391279

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.309411246908198

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6115526515467233

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
108.13840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nafcillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00607

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nafcillin

> <SYNONYMS>
Nafcilina; Nafcilline; Nafcillinum

> <BRANDS>
Nallpen; Unipen

> <SALTS>
Nafcillin Sodium

$$$$


name: 608
definition_checksum: c871450e6dcc4b26cb4abdaf3ddcb95b
format: sdf
definition:
608
  Mrv0541 02231214482D          

 22 23  0  0  1  0            999 V2000
    8.1347    3.3056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.2857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  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
 16 19  2  0  0  0  0
 17 20  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>
DB00608

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)

> <INCHI_KEY>
InChIKey=WHTVZRBIWZFKQO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.28790341691832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
319.181525554

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26ClN3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(7-chloroquinolin-4-yl)amino]pentyl}diethylamine

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
3.933881141333334

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
319.872

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.324447273782475

> <JCHEM_POLAR_SURFACE_AREA>
28.16

> <JCHEM_REFRACTIVITY>
96.42300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloroquine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00608

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chloroquine

> <SYNONYMS>
Chloraquine; Chloroquina; Chloroquinium; Resochin

> <BRANDS>
Aralen; Artrichin; Bemaphate; Capquin; Malarex; Nivaquine B; Resoquine; Reumachlor; Sanoquin

> <SALTS>
Chloroquine Phosphate

$$$$


name: 609
definition_checksum: 751de410ec69be35e3ab5177b32f850b
format: sdf
definition:
609
  Mrv0541 02231214482D          

 11 11  0  0  0  0            999 V2000
    2.3644    1.6005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00609

> <SMILES>
CCC1=NC=CC(=C1)C(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)

> <INCHI_KEY>
InChIKey=AEOCXXJPGCBFJA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.98666589320431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
166.05646902

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethylpyridine-4-carbothioamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.3279892836666667

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
166.243

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.89396990677615

> <JCHEM_PKA_STRONGEST_BASIC>
5.003405417249389

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
50.1888

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethionamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00609

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethionamide

> <SYNONYMS>
2-ethylthioisonicotinamide; Ethinamide; Ethionamidum; Ethioniamide; Ethylisothiamide; Ethyonomide; Etionamid; Etionamida; Etionamide; Etioniamid

> <BRANDS>
Ethatyl; Ethide; Ethiokox; Ethomid; Etionamida; Etomid; Eton; Etyomid; Myobid; Trecator; Trecator-SC; Tubermin

$$$$


name: 610
definition_checksum: 6b8c7c28c84df0f7c28929ff9b77bc50
format: sdf
definition:
610
  Mrv0541 02231214482D          

 12 12  0  0  1  0            999 V2000
    2.3645    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    1.1592    0.0000 C   0  0  2  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
    4.5080    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4909    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   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2 10  1  0  0  0  0
  5  3  1  1  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  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00610

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1

> <INCHI_KEY>
InChIKey=WXFIGDLSSYIKKV-RCOVLWMOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.842232110142223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
167.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.04507975681121092

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
167.205

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.006501188697204

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.03157879634259

> <JCHEM_PKA_STRONGEST_BASIC>
9.67903155053189

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
46.893600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metaraminol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00610

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Metaraminol

> <SYNONYMS>
Metaraminol; Métaraminol ; Metaraminolum

> <BRANDS>
Aramine; Metaramin; Pressonex

> <SALTS>
Metaraminol Bitartrate; Metaraminol Tartrate

$$$$


name: 611
definition_checksum: d428fca99e70fbd62ee87412fd9157c0
format: sdf
definition:
611
  Mrv0541 02231214482D          

 25 29  0  0  1  0            999 V2000
    6.4350   -0.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -1.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724    0.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -1.0591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7205   -0.6466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7205    0.1784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8386   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -1.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713   -1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062    0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4779   -1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309    1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  6  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 20  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 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>
DB00611

> <SMILES>
[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1

> <INCHI_KEY>
InChIKey=IFKLAQQSCNILHL-QHAWAJNXSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.93936033693934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
327.219829177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.8903292922420443

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
327.4605

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.72921326420759

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.864342496681376

> <JCHEM_PKA_STRONGEST_BASIC>
10.70358494827157

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
95.921

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butorphanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00611

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Butorphanol

> <SYNONYMS>
Butorfanol; Butorphanol; Butorphanolum

> <BRANDS>
Butaro; Butrum; Stadol; Stadol NS

> <SALTS>
Butorphanol Tartrate

$$$$


name: 612
definition_checksum: 5cb47251d6be26617513945292bc6ec7
format: sdf
definition:
612
  Mrv0541 02231214482D          

 23 23  0  0  1  0            999 V2000
    4.5080    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0625    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
    6.6515    5.3626    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
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6500    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    0.4125    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
    3.7935   -2.8876    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
    3.7935   -0.4125    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
    2.3645   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -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 12  1  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00612

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3

> <INCHI_KEY>
InChIKey=VHYCDWMUTMEGQY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.49740221234476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
325.225308485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H31NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-hydroxy-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propyl](propan-2-yl)amine

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.1964033799999996

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MASS>
325.443

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415762247

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708403

> <JCHEM_POLAR_SURFACE_AREA>
59.95

> <JCHEM_REFRACTIVITY>
92.15350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisoprolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00612

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bisoprolol

> <SYNONYMS>
Bisoprolol; Bisoprololum

> <BRANDS>
Cardicor; Concor; Concore; Detensiel; Emconcor; Emcor; Euradal; Isoten; Monocor; Soprol; Zebeta

> <SALTS>
Bisoprolol Fumarate

$$$$


name: 613
definition_checksum: 07ec96d839c8c109db878f48521f61d5
format: sdf
definition:
613
  Mrv0541 02231214482D          

 25 27  0  0  0  0            999 V2000
    9.5637    2.3239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -0.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    2.3040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 19  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00613

> <SMILES>
CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)

> <INCHI_KEY>
InChIKey=OVCDSSHSILBFBN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.894067086153626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
355.145140048

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
3.7630057371844083

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
355.861

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.12454876031753

> <JCHEM_PKA_STRONGEST_BASIC>
10.227252328902408

> <JCHEM_POLAR_SURFACE_AREA>
48.39

> <JCHEM_REFRACTIVITY>
103.29110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amodiaquine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00613

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amodiaquine

> <BRANDS>
Basoquin; Camoquin; Flavoquine

> <SALTS>
Amodiaquine Hydrochloride

$$$$


name: 614
definition_checksum: 45fdc2a5956c16f1966c543320429890
format: sdf
definition:
614
  Mrv0541 02231214492D          

 16 17  0  0  0  0            999 V2000
    7.6453   -0.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154   -0.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353   -1.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.6098    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653    0.3549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806    0.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.0577    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2328    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9003    0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8203   -0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828    0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279    1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  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
  7 13  2  3  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00614

> <SMILES>
[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+

> <INCHI_KEY>
InChIKey=PLHJDBGFXBMTGZ-WEVVVXLNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.7446106059935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
225.038570349

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.8699244056666666

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MASS>
225.1583

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.413587912476163

> <JCHEM_POLAR_SURFACE_AREA>
100.85999999999999

> <JCHEM_REFRACTIVITY>
51.085199999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furazolidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00614

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Furazolidone

> <SYNONYMS>
5-Nitro-N-(2-oxo-3-oxazolidinyl)-2-furanmethanimine; FZL; Nitrofurazolidone; Nitrofurazolidonum

> <BRANDS>
Dependal-M; Furoxone

$$$$


definition_checksum: c4cbbb3c604d16f6a996cb73b6c6faf4
format: sdf
definition:
  Mrv0541 02231214492D          

 61 66  0  0  1  0            999 V2000
   15.4059  -12.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4016  -12.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1124  -13.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8314  -12.9268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8357  -12.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1209  -11.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2682  -10.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2646  -10.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5536  -11.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5544  -12.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8339  -10.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1256   -9.6211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8360  -10.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5488   -9.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1324   -8.7985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8496   -8.3953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5703   -7.1689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8580   -7.5699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2785   -7.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2692   -8.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9923   -7.1861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6967   -7.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0992   -8.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1052   -7.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4082   -7.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3877   -8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9679   -9.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6630  -10.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3729   -9.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1416  -12.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061  -10.0335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4040  -10.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6890  -11.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832  -12.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1078  -12.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1136  -11.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1027  -12.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8067   -8.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6905   -9.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9762  -10.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4046   -9.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5787   -6.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0016   -6.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4187   -8.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1461   -7.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982   -7.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9816   -8.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973   -7.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9742   -8.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5413   -8.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1284   -7.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6771   -8.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987  -10.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9807  -11.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9766  -12.0892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4126  -11.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5465  -13.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2657  -12.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9806  -13.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2700  -12.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8306   -9.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
 29 26  1  0  0  0  0
  5  6  1  0  0  0  0
 10 30  2  0  0  0  0
  6  1  1  0  0  0  0
 32 31  1  0  0  0  0
  9  8  1  0  0  0  0
  7 14  1  0  0  0  0
 13 14  2  0  0  0  0
 16 15  1  0  0  0  0
 15 12  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 10  1  0  0  0  0
 35 37  1  6  0  0  0
  1  2  1  0  0  0  0
 23 38  1  0  0  0  0
  7  8  2  0  0  0  0
 31 39  1  6  0  0  0
 19 17  1  0  0  0  0
 39 40  1  0  0  0  0
 17 18  1  0  0  0  0
 12 41  1  6  0  0  0
 18 45  1  6  0  0  0
 18 16  1  0  0  0  0
 17 42  1  6  0  0  0
  8 54  1  0  0  0  0
 21 43  1  1  0  0  0
 53 28  2  0  0  0  0
 15 44  1  1  0  0  0
 27  7  1  0  0  0  0
 19 20  1  6  0  0  0
 44 46  1  0  0  0  0
 22 21  1  0  0  0  0
 46 47  1  0  0  0  0
 21 19  1  0  0  0  0
 46 48  2  0  0  0  0
  2  3  1  0  0  0  0
 27 49  2  0  0  0  0
  3  4  1  0  0  0  0
 14 50  1  0  0  0  0
  9 11  2  0  0  0  0
 16 51  1  1  0  0  0
 10  9  1  0  0  0  0
 26 52  2  0  0  0  0
 26 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 22  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
  1 56  1  0  0  0  0
 56 53  1  0  0  0  0
 55  1  1  0  0  0  0
  4  5  1  0  0  0  0
  4 57  1  0  0  0  0
 36 11  1  0  0  0  0
 57 58  1  0  0  0  0
 11 13  1  0  0  0  0
 58 59  1  0  0  0  0
 12 31  1  0  0  0  0
 58 60  1  0  0  0  0
 27 28  1  0  0  0  0
 13 61  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00615

> <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)=C1NC3(CCN(CC3)CC(C)C)N=C21

> <INCHI_IDENTIFIER>
InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1

> <INCHI_KEY>
InChIKey=ATEBXHFBFRCZMA-VXTBVIBXSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
90.71805678336865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
846.441508846

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H62N4O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidin]-1,3,5(31),9,19,21,25,29-octaen-13-yl acetate

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.186444050521126

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
847.0047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.632801753947572

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.928938678886108

> <JCHEM_PKA_STRONGEST_BASIC>
8.6227059334027

> <JCHEM_POLAR_SURFACE_AREA>
205.54999999999998

> <JCHEM_REFRACTIVITY>
232.6445000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidin]-1,3,5(31),9,19,21,25,29-octaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00615

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rifabutin

> <SYNONYMS>
Ansamicin; Ansamycin; Rifabutin; Rifabutina; Rifabutine; Rifabutinum

> <BRANDS>
Ansatipin; Ansatipine; Mycobutin; Ributin

$$$$


definition_checksum: 6991fbe0b504e065980a8d6f18398e4b
format: sdf
definition:
  Mrv0541 04191212132D          

 37 40  0  0  1  0            999 V2000
   12.3382   -8.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -8.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6322   -8.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071   -8.4690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9175   -8.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0570   -8.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8854   -6.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7824   -8.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   -8.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1875   -7.1810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3299   -7.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4883   -7.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6124   -7.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4610   -6.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1877   -8.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7757   -8.0333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8811   -5.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7631   -7.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4820   -8.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2124   -9.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9616   -8.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3067   -8.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4947   -9.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3516   -9.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663   -9.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7799   -9.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423   -9.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2116   -9.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0361   -9.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0591   -7.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446   -6.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446   -8.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301   -7.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301   -8.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455   -6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -7.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454   -8.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
 10  7  1  1  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10 15  1  0  0  0  0
 11  1  2  0  0  0  0
 12  2  2  0  0  0  0
 13  7  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16  6  1  1  0  0  0
 17  7  2  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
  4 20  1  1  0  0  0
 21  3  1  0  0  0  0
 22  3  1  0  0  0  0
 23 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 28 29  1  0  0  0  0
 10 14  1  0  0  0  0
  9 30  1  0  0  0  0
 31 30  2  0  0  0  0
 32  9  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 35  1  0  0  0  0
 37 34  1  0  0  0  0
 37 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00616

> <SMILES>
COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21-,23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=ZTWZVMIYIIVABD-OEMFJLHTSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.195570395513165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
515.288302671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H41NO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1s,4s)-4-({1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentane}amido)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.679150365000001

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MASS>
515.6383

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.236390919782128

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.28541382443718

> <JCHEM_PKA_STRONGEST_BASIC>
1.3153504645056517

> <JCHEM_POLAR_SURFACE_AREA>
111.16

> <JCHEM_REFRACTIVITY>
138.15810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1s,4s)-4-{1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00616

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Candoxatril

$$$$


name: 617
definition_checksum: cf05a9c12ed8fdce53fc58d1b287d848
format: sdf
definition:
617
  Mrv0541 02231214492D          

 11 11  0  0  1  0            999 V2000
    2.6897    0.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   -0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.7533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00617

> <SMILES>
CCC1(C)OC(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3

> <INCHI_KEY>
InChIKey=VQASKUSHBVDKGU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.386610378293781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
157.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.0266687253333333

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MASS>
157.1671

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
46.61000000000001

> <JCHEM_REFRACTIVITY>
37.7242

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paramethadione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00617

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Paramethadione

> <SYNONYMS>
Parametadiona; Parametadione; Paramethadione; Paramethadionum

$$$$


definition_checksum: c3f7ab8d8a28c4c4596010c1264fb86c
format: sdf
definition:
  Mrv0541 04191212132D          

 34 37  0  0  1  0            999 V2000
    9.1461   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -5.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -4.6741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0027   -3.8491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7172   -5.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2882   -5.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -3.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316   -4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -4.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5737   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461   -5.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -5.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8592   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447   -4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -5.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -5.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -5.9117    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -5.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -5.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316   -6.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -6.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461   -2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -3.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 19 21  2  0  0  0  0
 25 27  1  0  0  0  0
  3 29  1  1  0  0  0
 11 30  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
  5  2  1  1  0  0  0
 14  1  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 33  2  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00618

> <SMILES>
[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1

> <INCHI_KEY>
InChIKey=FMTDIUIBLCQGJB-SEYHBJAFSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
43.79661192444991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
464.098643365

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21ClN2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-3.234198232678034

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
464.853

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.345393447608253

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5592184196272365

> <JCHEM_PKA_STRONGEST_BASIC>
8.230179346707681

> <JCHEM_POLAR_SURFACE_AREA>
181.62

> <JCHEM_REFRACTIVITY>
114.35489999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demeclocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00618

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Demeclocycline

> <SYNONYMS>
6-Demethyl-7-chlorotetracycline; 7-Chloro-6-demethyltetracycline; Demeclociclina; Demeclocycline; Demeclocyclinum; Demethylchlortetracyclin; Demethylchlortetracycline; DMCT; DMCTC

> <BRANDS>
Declomycin; Declostatin; Ledermycin

> <SALTS>
Demeclocycline hydrochloride

$$$$


name: 619
definition_checksum: 5c08b25d8eb70807fe235591c109c822
format: sdf
definition:
619
  Mrv0541 02231214492D          

 37 41  0  0  0  0            999 V2000
    5.9370   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.7126    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
    2.3645   -4.9501    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   -1.6500    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    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
    6.6515    2.4751    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
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.7126    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
    2.3645    3.3001    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
  1 21  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  2  0  0  0  0
  7 29  2  0  0  0  0
  7 33  1  0  0  0  0
  8 35  1  0  0  0  0
  8 37  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  2  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00619

> <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)

> <INCHI_KEY>
InChIKey=KTUFNOKKBVMGRW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
55.53855401250665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
493.259008649

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H31N7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
4.377673055

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
493.6027

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.451730399792329

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454877943435385

> <JCHEM_PKA_STRONGEST_BASIC>
8.272209679883193

> <JCHEM_POLAR_SURFACE_AREA>
86.28000000000002

> <JCHEM_REFRACTIVITY>
148.92929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imatinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00619

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Imatinib

> <SYNONYMS>
Imatinib; Imatinibum

> <BRANDS>
Celonib; Enliven; Gleevec; Glivec; Imatib; Mesylonib; Mitinab; Plivatinib; Shantinib

> <SALTS>
Imatinib Mesylate 

$$$$


name: 620
definition_checksum: 40604e7bd486490b75fb6b14c8d8e3c8
format: sdf
definition:
620
  Mrv0541 02231214492D          

 30 33  0  0  1  0            999 V2000
    4.1400   -0.1892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.0038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.8212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.2337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.2553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.0038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3614   -0.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -1.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 12  2  1  6  0  0  0
 15  3  1  1  0  0  0
 16  4  1  6  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  1  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  1  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00620

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=GFNANZIMVAIWHM-OBYCQNJPSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.79413250441519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
394.179166801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27FO6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.241693246333333

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
394.4339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.40199652732899

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751342957737346

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3242114589177625

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
99.38279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triamcinolone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00620

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Triamcinolone

> <SYNONYMS>
9α-fluoro-16α-hydroxyprednisolone; Fluoxyprednisolone; Tiamcinolonum; Triamcinolona; Triamcinolonum

> <BRANDS>
AllerNaze; Aristocort; Aristospan; Azmacort; Delphicort; Flutex; Kenacort; Kenalog; KENALOG-10; KENALOG-40; Nasacort; Omcilon-A; Oracort; Oralone; Tri-Nasal; Triacet; Triacort; Triaderm; Trianex; Tricortone; Triderm; TRIESENCE; Trilone; Tristoject

> <SALTS>
Triamcinolone acetonide; Triamcinolone diacetate; Triamcinolone hexacetonide

$$$$


name: 621
definition_checksum: 7ddb1a58f9524852be3dc5e8808a81c2
format: sdf
definition:
621
  Mrv0541 02231214492D          

 26 29  0  0  1  0            999 V2000
    7.5474    1.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -0.4535    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   -0.0653    0.0000 C   0  0  2  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
    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  1  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
    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
    4.6698    0.7597    0.0000 C   0  0  0  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
    3.9126   -1.3425    0.0000 C   0  0  1  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
    7.3607    0.3473    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
    6.0987    1.5846    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
    3.9255    0.3416    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
    6.6257    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
    5.2415    0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -2.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  6  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 26  1  6  0  0  0
 14 16  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00621

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=QSLJIVKCVHQPLV-PEMPUTJUSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.28613528898986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
306.219494826

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H30O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyl-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.953667466999999

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
306.4397

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280915345411871

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
84.74899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxandrolone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00621

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Oxandrolone

> <SYNONYMS>
Ossandrolone; Oxandrolon; Oxandrolona; Oxandrolone; Oxandrolonum; Protivar

> <BRANDS>
Anavar; Oxandrin; Oxandrolone; Xtendrol

$$$$


name: 622
definition_checksum: 0b7b3fbd6e3cdcb553b32a4d46d342c4
format: sdf
definition:
622
  Mrv0541 02231214492D          

 35 37  0  0  1  0            999 V2000
    6.6515   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    2.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9383    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.9058    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 22 23  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00622

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3

> <INCHI_KEY>
InChIKey=ZBBHBTPTTSWHBA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.95135467285003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
479.205635675

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H29N3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.558611921333333

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MASS>
479.525

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.180525795176274

> <JCHEM_POLAR_SURFACE_AREA>
113.69

> <JCHEM_REFRACTIVITY>
134.7964

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[benzyl(methyl)amino]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00622

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nicardipine

> <SYNONYMS>
Nicardipino; Nicardipinum

> <BRANDS>
Cardene; Cardene IV; Cardene SR

> <SALTS>
Nicardipine Hydrochloride

$$$$


